vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.08.19 21:25:32
running 16 mpi-ranks, on 1 nodes
distrk: each k-point on 16 cores, 1 groups
distr: one band on NCORE= 1 cores, 16 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = (SiO2H)8 MD nPT MLFF cont. 2351
PREC = Normal
ENCUT = 400.000
IBRION = 0
NSW = 10000
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
ISYM = 0
POTIM = 2.0
NBLOCK = 1000
TEBEG = 400
NWRITE = -1
MDALGO = 3
LANGEVIN_GAMMA = 50.0 50.0 50.0
LANGEVIN_GAMMA_L = 10.0
ML_LMLFF = .TRUE.
ML_ISTART = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 16
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: (SiO2H)8 MD nPT MLFF cont. 2351
positions in direct lattice
No initial velocities read in
MD-specific parameters
MDALGO = 3
LANGEVIN_GAMMA = 50.000 50.000 50.000
LANGEVIN_GAMMA_L = 10.000
CNEXP = 9.000 14.000
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.406 0.427 0.013- 34 1.70 47 1.70 35 1.71 89 1.72 46 1.76
2 0.148 0.161 0.125- 36 1.67 37 1.72 50 1.81 67 1.85 40 1.89 41 1.94 8 2.55
3 0.370 0.373 0.266- 40 1.65 101 1.66 39 1.83 35 1.84 38 1.86 34 1.92
4 0.145 0.156 0.386- 37 1.69 44 1.71 54 1.77 33 1.78 40 1.79 71 1.86 6 2.55
5 0.406 0.427 0.513- 42 1.70 39 1.70 43 1.71 81 1.72 38 1.76
6 0.148 0.161 0.625- 44 1.67 45 1.72 58 1.81 75 1.85 48 1.89 33 1.94 4 2.55
7 0.370 0.373 0.766- 48 1.65 102 1.66 47 1.83 43 1.84 46 1.86 42 1.92
8 0.145 0.156 0.886- 45 1.69 36 1.71 62 1.77 41 1.78 48 1.79 79 1.86 2 2.55
9 0.406 0.927 0.013- 50 1.70 63 1.70 51 1.71 73 1.72 62 1.76
10 0.148 0.661 0.125- 52 1.67 53 1.72 34 1.81 83 1.85 56 1.89 57 1.94 16 2.55
11 0.370 0.873 0.266- 56 1.65 103 1.66 55 1.83 51 1.84 54 1.86 50 1.92
12 0.145 0.656 0.386- 53 1.69 60 1.71 38 1.77 49 1.78 56 1.79 87 1.86 14 2.55
13 0.406 0.927 0.513- 58 1.70 55 1.70 59 1.71 65 1.72 54 1.76
14 0.148 0.661 0.625- 60 1.67 61 1.72 42 1.81 91 1.85 64 1.89 49 1.94 12 2.55
15 0.370 0.873 0.766- 64 1.65 104 1.66 63 1.83 59 1.84 62 1.86 58 1.92
16 0.145 0.656 0.886- 61 1.69 52 1.71 46 1.77 57 1.78 64 1.79 95 1.86 10 2.55
17 0.906 0.427 0.013- 66 1.70 79 1.70 67 1.71 57 1.72 78 1.76
18 0.648 0.161 0.125- 68 1.67 69 1.72 82 1.81 35 1.85 72 1.89 73 1.94 24 2.55
19 0.870 0.373 0.266- 72 1.65 97 1.66 71 1.83 67 1.84 70 1.86 66 1.92
20 0.645 0.156 0.386- 69 1.69 76 1.71 86 1.77 65 1.78 72 1.79 39 1.86 22 2.55
21 0.906 0.427 0.513- 74 1.70 71 1.70 75 1.71 49 1.72 70 1.76
22 0.648 0.161 0.625- 76 1.67 77 1.72 90 1.81 43 1.85 80 1.89 65 1.94 20 2.55
23 0.870 0.373 0.766- 80 1.65 98 1.66 79 1.83 75 1.84 78 1.86 74 1.92
24 0.645 0.156 0.886- 77 1.69 68 1.71 94 1.77 73 1.78 80 1.79 47 1.86 18 2.55
25 0.906 0.927 0.013- 82 1.70 95 1.70 83 1.71 41 1.72 94 1.76
26 0.648 0.661 0.125- 84 1.67 85 1.72 66 1.81 51 1.85 88 1.89 89 1.94 32 2.55
27 0.870 0.873 0.266- 88 1.65 99 1.66 87 1.83 83 1.84 86 1.86 82 1.92
28 0.645 0.656 0.386- 85 1.69 92 1.71 70 1.77 81 1.78 88 1.79 55 1.86 30 2.55
29 0.906 0.927 0.513- 90 1.70 87 1.70 91 1.71 33 1.72 86 1.76
30 0.648 0.661 0.625- 92 1.67 93 1.72 74 1.81 59 1.85 96 1.89 81 1.94 28 2.55
31 0.870 0.873 0.766- 96 1.65 100 1.66 95 1.83 91 1.84 94 1.86 90 1.92
32 0.645 0.656 0.886- 93 1.69 84 1.71 78 1.77 89 1.78 96 1.79 63 1.86 26 2.55
33 0.044 0.052 0.498- 29 1.72 4 1.78 6 1.94
34 0.288 0.497 0.129- 1 1.70 10 1.81 3 1.92
35 0.486 0.310 0.128- 1 1.71 3 1.84 18 1.85
36 0.236 0.240 0.004- 2 1.67 8 1.71
37 0.062 0.093 0.256- 99 1.15 4 1.69 2 1.72
38 0.282 0.496 0.392- 5 1.76 12 1.77 3 1.86
39 0.485 0.308 0.402- 5 1.70 3 1.83 20 1.86
40 0.240 0.249 0.263- 3 1.65 4 1.79 2 1.89
41 0.044 0.052 0.998- 25 1.72 8 1.78 2 1.94
42 0.288 0.497 0.629- 5 1.70 14 1.81 7 1.92
43 0.486 0.310 0.628- 5 1.71 7 1.84 22 1.85
44 0.236 0.240 0.504- 6 1.67 4 1.71
45 0.062 0.093 0.756- 100 1.15 8 1.69 6 1.72
46 0.282 0.496 0.892- 1 1.76 16 1.77 7 1.86
47 0.485 0.308 0.902- 1 1.70 7 1.83 24 1.86
48 0.240 0.249 0.763- 7 1.65 8 1.79 6 1.89
49 0.044 0.552 0.498- 21 1.72 12 1.78 14 1.94
50 0.288 0.997 0.129- 9 1.70 2 1.81 11 1.92
51 0.486 0.810 0.128- 9 1.71 11 1.84 26 1.85
52 0.236 0.740 0.004- 10 1.67 16 1.71
53 0.062 0.593 0.256- 97 1.15 12 1.69 10 1.72
54 0.282 0.996 0.392- 13 1.76 4 1.77 11 1.86
55 0.485 0.808 0.402- 13 1.70 11 1.83 28 1.86
56 0.240 0.749 0.263- 11 1.65 12 1.79 10 1.89
57 0.044 0.552 0.998- 17 1.72 16 1.78 10 1.94
58 0.288 0.997 0.629- 13 1.70 6 1.81 15 1.92
59 0.486 0.810 0.628- 13 1.71 15 1.84 30 1.85
60 0.236 0.740 0.504- 14 1.67 12 1.71
61 0.062 0.593 0.756- 98 1.15 16 1.69 14 1.72
62 0.282 0.996 0.892- 9 1.76 8 1.77 15 1.86
63 0.485 0.808 0.902- 9 1.70 15 1.83 32 1.86
64 0.240 0.749 0.763- 15 1.65 16 1.79 14 1.89
65 0.544 0.052 0.498- 13 1.72 20 1.78 22 1.94
66 0.788 0.497 0.129- 17 1.70 26 1.81 19 1.92
67 0.986 0.310 0.128- 17 1.71 19 1.84 2 1.85
68 0.736 0.240 0.004- 18 1.67 24 1.71
69 0.562 0.093 0.256- 103 1.15 20 1.69 18 1.72
70 0.782 0.496 0.392- 21 1.76 28 1.77 19 1.86
71 0.985 0.308 0.402- 21 1.70 19 1.83 4 1.86
72 0.740 0.249 0.263- 19 1.65 20 1.79 18 1.89
73 0.544 0.052 0.998- 9 1.72 24 1.78 18 1.94
74 0.788 0.497 0.629- 21 1.70 30 1.81 23 1.92
75 0.986 0.310 0.628- 21 1.71 23 1.84 6 1.85
76 0.736 0.240 0.504- 22 1.67 20 1.71
77 0.562 0.093 0.756- 104 1.15 24 1.69 22 1.72
78 0.782 0.496 0.892- 17 1.76 32 1.77 23 1.86
79 0.985 0.308 0.902- 17 1.70 23 1.83 8 1.86
80 0.740 0.249 0.763- 23 1.65 24 1.79 22 1.89
81 0.544 0.552 0.498- 5 1.72 28 1.78 30 1.94
82 0.788 0.997 0.129- 25 1.70 18 1.81 27 1.92
83 0.986 0.810 0.128- 25 1.71 27 1.84 10 1.85
84 0.736 0.740 0.004- 26 1.67 32 1.71
85 0.562 0.593 0.256- 101 1.15 28 1.69 26 1.72
86 0.782 0.996 0.392- 29 1.76 20 1.77 27 1.86
87 0.985 0.808 0.402- 29 1.70 27 1.83 12 1.86
88 0.740 0.749 0.263- 27 1.65 28 1.79 26 1.89
89 0.544 0.552 0.998- 1 1.72 32 1.78 26 1.94
90 0.788 0.997 0.629- 29 1.70 22 1.81 31 1.92
91 0.986 0.810 0.628- 29 1.71 31 1.84 14 1.85
92 0.736 0.740 0.504- 30 1.67 28 1.71
93 0.562 0.593 0.756- 102 1.15 32 1.69 30 1.72
94 0.782 0.996 0.892- 25 1.76 24 1.77 31 1.86
95 0.985 0.808 0.902- 25 1.70 31 1.83 16 1.86
96 0.740 0.749 0.763- 31 1.65 32 1.79 30 1.89
97 0.020 0.474 0.270- 53 1.15 19 1.66
98 0.020 0.474 0.770- 61 1.15 23 1.66
99 0.020 0.974 0.270- 37 1.15 27 1.66
100 0.020 0.974 0.770- 45 1.15 31 1.66
101 0.520 0.474 0.270- 85 1.15 3 1.66
102 0.520 0.474 0.770- 93 1.15 7 1.66
103 0.520 0.974 0.270- 69 1.15 11 1.66
104 0.520 0.974 0.770- 77 1.15 15 1.66
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 824.0234
direct lattice vectors reciprocal lattice vectors
8.778135460 0.000000000 0.000000000 0.113919409 -0.010485956 -0.000606071
0.810318160 8.803294990 0.000000000 0.000000000 0.113593831 -0.000727595
0.063017570 0.068300970 10.663309850 0.000000000 0.000000000 0.093779513
length of vectors
8.778135460 8.840510065 10.663714793 0.114402597 0.113596161 0.093779513
position of ions in fractional coordinates (direct lattice)
0.406060850 0.427380490 0.012872330
0.148268110 0.161064760 0.124736210
0.370266970 0.372543970 0.266111410
0.144865540 0.155520540 0.385987550
0.406060850 0.427380490 0.512872330
0.148268110 0.161064760 0.624736210
0.370266970 0.372543970 0.766111410
0.144865540 0.155520540 0.885987550
0.406060850 0.927380490 0.012872330
0.148268110 0.661064760 0.124736210
0.370266970 0.872543970 0.266111410
0.144865540 0.655520540 0.385987550
0.406060850 0.927380490 0.512872330
0.148268110 0.661064760 0.624736210
0.370266970 0.872543970 0.766111410
0.144865540 0.655520540 0.885987550
0.906060850 0.427380490 0.012872330
0.648268110 0.161064760 0.124736210
0.870266970 0.372543970 0.266111410
0.644865540 0.155520540 0.385987550
0.906060850 0.427380490 0.512872330
0.648268110 0.161064760 0.624736210
0.870266970 0.372543970 0.766111410
0.644865540 0.155520540 0.885987550
0.906060850 0.927380490 0.012872330
0.648268110 0.661064760 0.124736210
0.870266970 0.872543970 0.266111410
0.644865540 0.655520540 0.385987550
0.906060850 0.927380490 0.512872330
0.648268110 0.661064760 0.624736210
0.870266970 0.872543970 0.766111410
0.644865540 0.655520540 0.885987550
0.044198530 0.052373420 0.497976330
0.287880240 0.496761260 0.129461890
0.485721390 0.310377270 0.127689850
0.236146370 0.240079050 0.004433610
0.061939650 0.092949670 0.256028560
0.282201720 0.496302140 0.391962580
0.485468700 0.307739600 0.401725100
0.239943560 0.249434430 0.262792090
0.044198530 0.052373420 0.997976330
0.287880240 0.496761260 0.629461890
0.485721390 0.310377270 0.627689850
0.236146370 0.240079050 0.504433610
0.061939650 0.092949670 0.756028560
0.282201720 0.496302140 0.891962580
0.485468700 0.307739600 0.901725100
0.239943560 0.249434430 0.762792090
0.044198530 0.552373420 0.497976330
0.287880240 0.996761260 0.129461890
0.485721390 0.810377270 0.127689850
0.236146370 0.740079050 0.004433610
0.061939650 0.592949670 0.256028560
0.282201720 0.996302140 0.391962580
0.485468700 0.807739600 0.401725100
0.239943560 0.749434430 0.262792090
0.044198530 0.552373420 0.997976330
0.287880240 0.996761260 0.629461890
0.485721390 0.810377270 0.627689850
0.236146370 0.740079050 0.504433610
0.061939650 0.592949670 0.756028560
0.282201720 0.996302140 0.891962580
0.485468700 0.807739600 0.901725100
0.239943560 0.749434430 0.762792090
0.544198530 0.052373420 0.497976330
0.787880240 0.496761260 0.129461890
0.985721390 0.310377270 0.127689850
0.736146370 0.240079050 0.004433610
0.561939650 0.092949670 0.256028560
0.782201720 0.496302140 0.391962580
0.985468700 0.307739600 0.401725100
0.739943560 0.249434430 0.262792090
0.544198530 0.052373420 0.997976330
0.787880240 0.496761260 0.629461890
0.985721390 0.310377270 0.627689850
0.736146370 0.240079050 0.504433610
0.561939650 0.092949670 0.756028560
0.782201720 0.496302140 0.891962580
0.985468700 0.307739600 0.901725100
0.739943560 0.249434430 0.762792090
0.544198530 0.552373420 0.497976330
0.787880240 0.996761260 0.129461890
0.985721390 0.810377270 0.127689850
0.736146370 0.740079050 0.004433610
0.561939650 0.592949670 0.256028560
0.782201720 0.996302140 0.391962580
0.985468700 0.807739600 0.401725100
0.739943560 0.749434430 0.262792090
0.544198530 0.552373420 0.997976330
0.787880240 0.996761260 0.629461890
0.985721390 0.810377270 0.627689850
0.736146370 0.740079050 0.504433610
0.561939650 0.592949670 0.756028560
0.782201720 0.996302140 0.891962580
0.985468700 0.807739600 0.901725100
0.739943560 0.749434430 0.762792090
0.020452650 0.474377660 0.270238600
0.020452650 0.474377660 0.770238600
0.020452650 0.974377660 0.270238600
0.020452650 0.974377660 0.770238600
0.520452650 0.474377660 0.270238600
0.520452650 0.474377660 0.770238600
0.520452650 0.974377660 0.270238600
0.520452650 0.974377660 0.770238600
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.056959704 -0.005242978 -0.000303036 0.500000000 0.000000000 0.000000000
0.000000000 0.056796915 -0.000363797 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.046889756 0.000000000 0.000000000 0.500000000
Length of vectors
0.057201299 0.056798080 0.046889756
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 -0.000000 1.000000
0.500000 0.500000 -0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.056960 -0.005243 -0.000303 1.000000
0.000000 0.056797 -0.000364 1.000000
0.056960 0.051554 -0.000667 1.000000
0.000000 0.000000 0.046890 1.000000
0.056960 -0.005243 0.046587 1.000000
0.000000 0.056797 0.046526 1.000000
0.056960 0.051554 0.046223 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 320
number of dos NEDOS = 301 number of ions NIONS = 104
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 124416
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 5247
dimension x,y,z NGX = 48 NGY = 48 NGZ = 54
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 108
support grid NGXF= 96 NGYF= 96 NGZF= 108
ions per type = 32 64 8
NGX,Y,Z is equivalent to a cutoff of 9.09, 9.03, 8.42 a.u.
NGXF,Y,Z is equivalent to a cutoff of 18.18, 18.05, 16.84 a.u.
SYSTEM = (SiO2H)8 MD nPT MLFF cont. 2351
POSCAR = (SiO2H)8 MD nPT MLFF cont. 2351
Startparameter for this run:
NWRITE = -1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 14.31 14.42 17.39*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 10000 number of steps for IOM
NBLOCK = 1000; KBLOCK = 1 inner block; outer block
IBRION = 0 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 2.0000 time-step for ionic-motion
TEIN = 400.0 initial temperature
TEBEG = 400.0; TEEND = 400.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.31E+46 mass= -0.176E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 520.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.78E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 7.92 53.47
Fermi-wavevector in a.u.,A,eV,Ry = 1.404201 2.653556 26.827720 1.971782
Thomas-Fermi vector in A = 2.526787
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
molecular dynamics for ions
using a microcanonical ensemble
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 60
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 824.02
direct lattice vectors reciprocal lattice vectors
8.778135460 0.000000000 0.000000000 0.113919409 -0.010485956 -0.000606071
0.810318160 8.803294990 0.000000000 0.000000000 0.113593831 -0.000727595
0.063017570 0.068300970 10.663309850 0.000000000 0.000000000 0.093779513
length of vectors
8.778135460 8.840510065 10.663714793 0.114402597 0.113596161 0.093779513
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05695970 -0.00524298 -0.00030304 0.125
0.00000000 0.05679692 -0.00036380 0.125
0.05695970 0.05155394 -0.00066683 0.125
0.00000000 0.00000000 0.04688976 0.125
0.05695970 -0.00524298 0.04658672 0.125
0.00000000 0.05679692 0.04652596 0.125
0.05695970 0.05155394 0.04622292 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 -0.00000000 0.125
0.50000000 0.50000000 -0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.40606085 0.42738049 0.01287233
0.14826811 0.16106476 0.12473621
0.37026697 0.37254397 0.26611141
0.14486554 0.15552054 0.38598755
0.40606085 0.42738049 0.51287233
0.14826811 0.16106476 0.62473621
0.37026697 0.37254397 0.76611141
0.14486554 0.15552054 0.88598755
0.40606085 0.92738049 0.01287233
0.14826811 0.66106476 0.12473621
0.37026697 0.87254397 0.26611141
0.14486554 0.65552054 0.38598755
0.40606085 0.92738049 0.51287233
0.14826811 0.66106476 0.62473621
0.37026697 0.87254397 0.76611141
0.14486554 0.65552054 0.88598755
0.90606085 0.42738049 0.01287233
0.64826811 0.16106476 0.12473621
0.87026697 0.37254397 0.26611141
0.64486554 0.15552054 0.38598755
0.90606085 0.42738049 0.51287233
0.64826811 0.16106476 0.62473621
0.87026697 0.37254397 0.76611141
0.64486554 0.15552054 0.88598755
0.90606085 0.92738049 0.01287233
0.64826811 0.66106476 0.12473621
0.87026697 0.87254397 0.26611141
0.64486554 0.65552054 0.38598755
0.90606085 0.92738049 0.51287233
0.64826811 0.66106476 0.62473621
0.87026697 0.87254397 0.76611141
0.64486554 0.65552054 0.88598755
0.04419853 0.05237342 0.49797633
0.28788024 0.49676126 0.12946189
0.48572139 0.31037727 0.12768985
0.23614637 0.24007905 0.00443361
0.06193965 0.09294967 0.25602856
0.28220172 0.49630214 0.39196258
0.48546870 0.30773960 0.40172510
0.23994356 0.24943443 0.26279209
0.04419853 0.05237342 0.99797633
0.28788024 0.49676126 0.62946189
0.48572139 0.31037727 0.62768985
0.23614637 0.24007905 0.50443361
0.06193965 0.09294967 0.75602856
0.28220172 0.49630214 0.89196258
0.48546870 0.30773960 0.90172510
0.23994356 0.24943443 0.76279209
0.04419853 0.55237342 0.49797633
0.28788024 0.99676126 0.12946189
0.48572139 0.81037727 0.12768985
0.23614637 0.74007905 0.00443361
0.06193965 0.59294967 0.25602856
0.28220172 0.99630214 0.39196258
0.48546870 0.80773960 0.40172510
0.23994356 0.74943443 0.26279209
0.04419853 0.55237342 0.99797633
0.28788024 0.99676126 0.62946189
0.48572139 0.81037727 0.62768985
0.23614637 0.74007905 0.50443361
0.06193965 0.59294967 0.75602856
0.28220172 0.99630214 0.89196258
0.48546870 0.80773960 0.90172510
0.23994356 0.74943443 0.76279209
0.54419853 0.05237342 0.49797633
0.78788024 0.49676126 0.12946189
0.98572139 0.31037727 0.12768985
0.73614637 0.24007905 0.00443361
0.56193965 0.09294967 0.25602856
0.78220172 0.49630214 0.39196258
0.98546870 0.30773960 0.40172510
0.73994356 0.24943443 0.26279209
0.54419853 0.05237342 0.99797633
0.78788024 0.49676126 0.62946189
0.98572139 0.31037727 0.62768985
0.73614637 0.24007905 0.50443361
0.56193965 0.09294967 0.75602856
0.78220172 0.49630214 0.89196258
0.98546870 0.30773960 0.90172510
0.73994356 0.24943443 0.76279209
0.54419853 0.55237342 0.49797633
0.78788024 0.99676126 0.12946189
0.98572139 0.81037727 0.12768985
0.73614637 0.74007905 0.00443361
0.56193965 0.59294967 0.25602856
0.78220172 0.99630214 0.39196258
0.98546870 0.80773960 0.40172510
0.73994356 0.74943443 0.26279209
0.54419853 0.55237342 0.99797633
0.78788024 0.99676126 0.62946189
0.98572139 0.81037727 0.62768985
0.73614637 0.74007905 0.50443361
0.56193965 0.59294967 0.75602856
0.78220172 0.99630214 0.89196258
0.98546870 0.80773960 0.90172510
0.73994356 0.74943443 0.76279209
0.02045265 0.47437766 0.27023860
0.02045265 0.47437766 0.77023860
0.02045265 0.97437766 0.27023860
0.02045265 0.97437766 0.77023860
0.52045265 0.47437766 0.27023860
0.52045265 0.47437766 0.77023860
0.52045265 0.97437766 0.27023860
0.52045265 0.97437766 0.77023860
position of ions in cartesian coordinates (Angst):
3.91158250 3.76323572 0.13726164
1.43989183 1.42642020 1.33010086
3.56890246 3.29779013 2.83762842
1.42199445 1.39545651 4.11590484
3.94309129 3.79738620 5.46891657
1.47140061 1.46057068 6.66175578
3.60041124 3.33194062 8.16928334
1.45350323 1.42960700 9.44755977
4.31674158 8.16488321 0.13726164
1.84505091 5.82806769 1.33010086
3.97406154 7.69943763 2.83762842
1.82715353 5.79710401 4.11590484
4.34825037 8.19903370 5.46891657
1.87655969 5.86221818 6.66175578
4.00557032 7.73358811 8.16928334
1.85866231 5.83125449 9.44755977
8.30065023 3.76323572 0.13726164
5.82895956 1.42642020 1.33010086
7.95797019 3.29779013 2.83762842
5.81106218 1.39545651 4.11590484
8.33215902 3.79738620 5.46891657
5.86046834 1.46057068 6.66175578
7.98947897 3.33194062 8.16928334
5.84257096 1.42960700 9.44755977
8.70580931 8.16488321 0.13726164
6.23411864 5.82806769 1.33010086
8.36312927 7.69943763 2.83762842
6.21622126 5.79710401 4.11590484
8.73731810 8.19903370 5.46891657
6.26562742 5.86221818 6.66175578
8.39463805 7.73358811 8.16928334
6.24773004 5.83125449 9.44755977
0.46180108 0.49507093 5.31007590
2.93774479 4.38197828 1.38049225
4.52327920 2.74106401 1.36159644
2.26774463 2.11378952 0.04727696
0.63516774 0.83575036 2.73011187
2.90406809 4.39586557 4.17961844
4.53619274 2.73656069 4.28371922
2.32493884 2.21379382 2.80223348
0.49330986 0.52922142 10.64173083
2.96925357 4.41612877 6.71214717
4.55478798 2.77521449 6.69325136
2.29925342 2.14794000 5.37893188
0.66667653 0.86990085 8.06176679
2.93557688 4.43001605 9.51127337
4.56770152 2.77071118 9.61537414
2.35644762 2.24794431 8.13388841
0.86696016 4.89671843 5.31007590
3.34290387 8.78362578 1.38049225
4.92843828 7.14271150 1.36159644
2.67290371 6.51543701 0.04727696
1.04032682 5.23739786 2.73011187
3.30922717 8.79751306 4.17961844
4.94135182 7.13820819 4.28371922
2.73009792 6.61544132 2.80223348
0.89846894 4.93086891 10.64173083
3.37441265 8.81777626 6.71214717
4.95994706 7.17686199 6.69325136
2.70441250 6.54958750 5.37893188
1.07183561 5.27154834 8.06176679
3.34073596 8.83166355 9.51127337
4.97286060 7.17235867 9.61537414
2.76160670 6.64959180 8.13388841
4.85086881 0.49507093 5.31007590
7.32681252 4.38197828 1.38049225
8.91234693 2.74106401 1.36159644
6.65681236 2.11378952 0.04727696
5.02423547 0.83575036 2.73011187
7.29313582 4.39586557 4.17961844
8.92526047 2.73656069 4.28371922
6.71400657 2.21379382 2.80223348
4.88237759 0.52922142 10.64173083
7.35832130 4.41612877 6.71214717
8.94385571 2.77521449 6.69325136
6.68832115 2.14794000 5.37893188
5.05574426 0.86990085 8.06176679
7.32464461 4.43001605 9.51127337
8.95676925 2.77071118 9.61537414
6.74551535 2.24794431 8.13388841
5.25602789 4.89671843 5.31007590
7.73197160 8.78362578 1.38049225
9.31750601 7.14271150 1.36159644
7.06197144 6.51543701 0.04727696
5.42939455 5.23739786 2.73011187
7.69829490 8.79751306 4.17961844
9.33041955 7.13820819 4.28371922
7.11916565 6.61544132 2.80223348
5.28753667 4.93086891 10.64173083
7.76348038 8.81777626 6.71214717
9.34901479 7.17686199 6.69325136
7.09348023 6.54958750 5.37893188
5.46090334 5.27154834 8.06176679
7.72980369 8.83166355 9.51127337
9.36192833 7.17235867 9.61537414
7.15067443 6.64959180 8.13388841
0.58096274 4.19454404 2.88163793
0.61247153 4.22869452 8.21329285
0.98612182 8.59619153 2.88163793
1.01763061 8.63034202 8.21329285
4.97003047 4.19454404 2.88163793
5.00153926 4.22869452 8.21329285
5.37518955 8.59619153 2.88163793
5.40669834 8.63034202 8.21329285
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 15029
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 14976
k-point 3 : 0.0000 0.5000-0.0000 plane waves: 14972
k-point 4 : 0.5000 0.5000-0.0000 plane waves: 14920
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 14950
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 14964
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 14940
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 14974
maximum and minimum number of plane-waves per node : 15029 14920
maximum number of plane-waves: 15029
maximum index in each direction:
IXMAX= 14 IYMAX= 14 IZMAX= 17
IXMIN= -14 IYMIN= -14 IZMIN= -17
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 60 to avoid them
WARNING: aliasing errors must be expected set NGY to 60 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 130724. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 48128. kBytes
fftplans : 2636. kBytes
grid : 9050. kBytes
one-center: 319. kBytes
wavefun : 40591. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 29 NGY = 29 NGZ = 35
(NGX = 96 NGY = 96 NGZ =108)
gives a total of 29435 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 520.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 332 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.189
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5120
total energy-change (2. order) : 0.2555449E+04 (-0.2495496E+05)
number of electron 520.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1117.57395839
Ewald energy TEWEN = -26645.97533239
-Hartree energ DENC = -6668.81342763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1571.56573218
PAW double counting = 25016.20032815 -24568.40125464
entropy T*S EENTRO = -0.01451036
eigenvalues EBANDS = 1670.53556931
atomic energy EATOM = 31062.77748690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2555.44854990 eV
energy without entropy = 2555.46306026 energy(sigma->0) = 2555.45338669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6016
total energy-change (2. order) :-0.3193170E+04 (-0.3122761E+04)
number of electron 520.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1117.57395839
Ewald energy TEWEN = -26645.97533239
-Hartree energ DENC = -6668.81342763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1571.56573218
PAW double counting = 25016.20032815 -24568.40125464
entropy T*S EENTRO = -0.03773370
eigenvalues EBANDS = -1522.61145569
atomic energy EATOM = 31062.77748690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -637.72169844 eV
energy without entropy = -637.68396474 energy(sigma->0) = -637.70912054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6064
total energy-change (2. order) :-0.1653982E+03 (-0.1641201E+03)
number of electron 520.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1117.57395839
Ewald energy TEWEN = -26645.97533239
-Hartree energ DENC = -6668.81342763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1571.56573218
PAW double counting = 25016.20032815 -24568.40125464
entropy T*S EENTRO = -0.10497597
eigenvalues EBANDS = -1687.94243276
atomic energy EATOM = 31062.77748690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -803.11991777 eV
energy without entropy = -803.01494181 energy(sigma->0) = -803.08492578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6080
total energy-change (2. order) :-0.2325519E+01 (-0.2313727E+01)
number of electron 520.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1117.57395839
Ewald energy TEWEN = -26645.97533239
-Hartree energ DENC = -6668.81342763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1571.56573218
PAW double counting = 25016.20032815 -24568.40125464
entropy T*S EENTRO = -0.10514036
eigenvalues EBANDS = -1690.26778761
atomic energy EATOM = 31062.77748690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -805.44543702 eV
energy without entropy = -805.34029666 energy(sigma->0) = -805.41039023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6000
total energy-change (2. order) :-0.4341135E-01 (-0.4333350E-01)
number of electron 519.9999375 magnetization
Broyden mixing:
rms(total) = 0.69026E+01 rms(broyden)= 0.69003E+01
rms(prec ) = 0.80489E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1117.57395839
Ewald energy TEWEN = -26645.97533239
-Hartree energ DENC = -6668.81342763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1571.56573218
PAW double counting = 25016.20032815 -24568.40125464
entropy T*S EENTRO = -0.10515305
eigenvalues EBANDS = -1690.31118627
atomic energy EATOM = 31062.77748690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -805.48884837 eV
energy without entropy = -805.38369532 energy(sigma->0) = -805.45379735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5712
total energy-change (2. order) : 0.7340854E+02 (-0.2922296E+02)
number of electron 519.9999468 magnetization
Broyden mixing:
rms(total) = 0.31909E+01 rms(broyden)= 0.31893E+01
rms(prec ) = 0.33053E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1117.57395839
Ewald energy TEWEN = -26645.97533239
-Hartree energ DENC = -7533.05524707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1632.94069083
PAW double counting = 39764.13483330 -39333.07135991
entropy T*S EENTRO = -0.10018876
eigenvalues EBANDS = -797.30514853
atomic energy EATOM = 31062.77748690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -732.08030725 eV
energy without entropy = -731.98011849 energy(sigma->0) = -732.04691100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6176
total energy-change (2. order) :-0.6723274E-01 (-0.9950850E+00)
number of electron 519.9999477 magnetization
Broyden mixing:
rms(total) = 0.12087E+01 rms(broyden)= 0.12085E+01
rms(prec ) = 0.12941E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1117.57395839
Ewald energy TEWEN = -26645.97533239
-Hartree energ DENC = -7634.21699972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1641.66403993
PAW double counting = 55063.60758735 -54632.38676513
entropy T*S EENTRO = -0.09795878
eigenvalues EBANDS = -705.09355654
atomic energy EATOM = 31062.77748690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -732.14754000 eV
energy without entropy = -732.04958122 energy(sigma->0) = -732.11488707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5936
total energy-change (2. order) :-0.2985528E-01 (-0.4926207E-01)
number of electron 519.9999473 magnetization
Broyden mixing:
rms(total) = 0.48452E+00 rms(broyden)= 0.48451E+00
rms(prec ) = 0.52791E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1117.57395839
Ewald energy TEWEN = -26645.97533239
-Hartree energ DENC = -7652.40047857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1644.08777514
PAW double counting = 62291.21368615 -61859.88153241
entropy T*S EENTRO = -0.09621467
eigenvalues EBANDS = -689.47674382
atomic energy EATOM = 31062.77748690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -732.17739528 eV
energy without entropy = -732.08118062 energy(sigma->0) = -732.14532373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6016
total energy-change (2. order) :-0.8753229E-01 (-0.2522964E-01)
number of electron 519.9999473 magnetization
Broyden mixing:
rms(total) = 0.14262E+00 rms(broyden)= 0.14249E+00
rms(prec ) = 0.22022E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1117.57395839
Ewald energy TEWEN = -26645.97533239
-Hartree energ DENC = -7689.91045484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1647.65898204
PAW double counting = 67535.10306166 -67104.11815994
entropy T*S EENTRO = -0.09184930
eigenvalues EBANDS = -655.28262009
atomic energy EATOM = 31062.77748690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -732.26492757 eV
energy without entropy = -732.17307827 energy(sigma->0) = -732.23431114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6160
total energy-change (2. order) :-0.1102776E-01 (-0.4859083E-01)
number of electron 519.9999473 magnetization
Broyden mixing:
rms(total) = 0.17781E+00 rms(broyden)= 0.17740E+00
rms(prec ) = 0.29817E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1117.57395839
Ewald energy TEWEN = -26645.97533239
-Hartree energ DENC = -7691.07250973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1647.75001190
PAW double counting = 67447.12232841 -67016.14180012
entropy T*S EENTRO = -0.08778689
eigenvalues EBANDS = -654.22231179
atomic energy EATOM = 31062.77748690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -732.27595533 eV
energy without entropy = -732.18816844 energy(sigma->0) = -732.24669303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5984
total energy-change (2. order) : 0.1073303E-01 (-0.1785889E-01)
number of electron 519.9999474 magnetization
Broyden mixing:
rms(total) = 0.74542E-01 rms(broyden)= 0.74287E-01
rms(prec ) = 0.11339E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1117.57395839
Ewald energy TEWEN = -26645.97533239
-Hartree energ DENC = -7694.31163048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1647.99703983
PAW double counting = 67064.04134588 -66633.06365705
entropy T*S EENTRO = -0.09454624
eigenvalues EBANDS = -651.20988713
atomic energy EATOM = 31062.77748690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -732.26522230 eV
energy without entropy = -732.17067606 energy(sigma->0) = -732.23370689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5904
total energy-change (2. order) : 0.1711883E-02 (-0.5696051E-02)
number of electron 519.9999474 magnetization
Broyden mixing:
rms(total) = 0.48323E-01 rms(broyden)= 0.48133E-01
rms(prec ) = 0.63690E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1117.57395839
Ewald energy TEWEN = -26645.97533239
-Hartree energ DENC = -7694.48428520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1648.01167095
PAW double counting = 66997.09511374 -66566.10991228
entropy T*S EENTRO = -0.09580973
eigenvalues EBANDS = -651.05640079
atomic energy EATOM = 31062.77748690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -732.26351042 eV
energy without entropy = -732.16770069 energy(sigma->0) = -732.23157384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5872
total energy-change (2. order) :-0.1137096E-02 (-0.2669319E-02)
number of electron 519.9999474 magnetization
Broyden mixing:
rms(total) = 0.47292E-01 rms(broyden)= 0.47205E-01
rms(prec ) = 0.73766E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1117.57395839
Ewald energy TEWEN = -26645.97533239
-Hartree energ DENC = -7694.43559096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1648.01317649
PAW double counting = 66850.75696535 -66419.74810950
entropy T*S EENTRO = -0.09546000
eigenvalues EBANDS = -651.13174179
atomic energy EATOM = 31062.77748690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -732.26464752 eV
energy without entropy = -732.16918751 energy(sigma->0) = -732.23282751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6016
total energy-change (2. order) : 0.1077498E-02 (-0.1771123E-02)
number of electron 519.9999474 magnetization
Broyden mixing:
rms(total) = 0.18590E-01 rms(broyden)= 0.18458E-01
rms(prec ) = 0.24946E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1117.57395839
Ewald energy TEWEN = -26645.97533239
-Hartree energ DENC = -7694.44043359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1648.01531397
PAW double counting = 66773.43480457 -66342.41471150
entropy T*S EENTRO = -0.09608591
eigenvalues EBANDS = -651.13857045
atomic energy EATOM = 31062.77748690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -732.26357002 eV
energy without entropy = -732.16748411 energy(sigma->0) = -732.23154138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5920
total energy-change (2. order) :-0.7193384E-03 (-0.9019015E-03)
number of electron 519.9999474 magnetization
Broyden mixing:
rms(total) = 0.28433E-01 rms(broyden)= 0.28371E-01
rms(prec ) = 0.46151E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1117.57395839
Ewald energy TEWEN = -26645.97533239
-Hartree energ DENC = -7694.63519750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1648.02897181
PAW double counting = 66672.51478170 -66241.48342237
entropy T*S EENTRO = -0.09587025
eigenvalues EBANDS = -650.96966563
atomic energy EATOM = 31062.77748690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -732.26428936 eV
energy without entropy = -732.16841910 energy(sigma->0) = -732.23233261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5872
total energy-change (2. order) : 0.5098419E-03 (-0.5878010E-03)
number of electron 519.9999474 magnetization
Broyden mixing:
rms(total) = 0.70334E-02 rms(broyden)= 0.69076E-02
rms(prec ) = 0.11042E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1117.57395839
Ewald energy TEWEN = -26645.97533239
-Hartree energ DENC = -7694.76671006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1648.03812375
PAW double counting = 66618.27028744 -66187.23243675
entropy T*S EENTRO = -0.09613755
eigenvalues EBANDS = -650.85301925
atomic energy EATOM = 31062.77748690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -732.26377951 eV
energy without entropy = -732.16764197 energy(sigma->0) = -732.23173366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5712
total energy-change (2. order) :-0.2328859E-05 (-0.8786678E-04)
number of electron 519.9999474 magnetization
Broyden mixing:
rms(total) = 0.46357E-02 rms(broyden)= 0.46073E-02
rms(prec ) = 0.72088E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1117.57395839
Ewald energy TEWEN = -26645.97533239
-Hartree energ DENC = -7694.79341417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1648.04018114
PAW double counting = 66614.66129546 -66183.62164750
entropy T*S EENTRO = -0.09614541
eigenvalues EBANDS = -650.83016425
atomic energy EATOM = 31062.77748690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -732.26378184 eV
energy without entropy = -732.16763643 energy(sigma->0) = -732.23173337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4352
total energy-change (2. order) : 0.5680791E-05 (-0.1954654E-04)
number of electron 519.9999474 magnetization
Broyden mixing:
rms(total) = 0.21989E-02 rms(broyden)= 0.21923E-02
rms(prec ) = 0.32864E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1117.57395839
Ewald energy TEWEN = -26645.97533239
-Hartree energ DENC = -7694.84904746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1648.04475073
PAW double counting = 66617.78006859 -66186.73626648
entropy T*S EENTRO = -0.09614571
eigenvalues EBANDS = -650.78324873
atomic energy EATOM = 31062.77748690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -732.26377616 eV
energy without entropy = -732.16763045 energy(sigma->0) = -732.23172759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) :-0.4963833E-05 (-0.1383384E-04)
number of electron 519.9999474 magnetization
Broyden mixing:
rms(total) = 0.29743E-02 rms(broyden)= 0.29671E-02
rms(prec ) = 0.48285E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1117.57395839
Ewald energy TEWEN = -26645.97533239
-Hartree energ DENC = -7694.86628223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1648.04601536
PAW double counting = 66619.47269178 -66188.42790646
entropy T*S EENTRO = -0.09614251
eigenvalues EBANDS = -650.76826996
atomic energy EATOM = 31062.77748690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -732.26378113 eV
energy without entropy = -732.16763862 energy(sigma->0) = -732.23173362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.2111134E-05 (-0.7843437E-05)
number of electron 519.9999474 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1117.57395839
Ewald energy TEWEN = -26645.97533239
-Hartree energ DENC = -7694.90175218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1648.04853028
PAW double counting = 66622.72342127 -66191.67685504
entropy T*S EENTRO = -0.09614176
eigenvalues EBANDS = -650.73709447
atomic energy EATOM = 31062.77748690
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -732.26377901 eV
energy without entropy = -732.16763726 energy(sigma->0) = -732.23173176
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -82.1757 2 -82.6107 3 -81.8535 4 -82.2758 5 -82.1757
6 -82.6107 7 -81.8537 8 -82.2758 9 -82.1757 10 -82.6106
11 -81.8537 12 -82.2757 13 -82.1757 14 -82.6106 15 -81.8540
16 -82.2757 17 -82.1756 18 -82.6107 19 -81.8532 20 -82.2758
21 -82.1756 22 -82.6108 23 -81.8531 24 -82.2759 25 -82.1757
26 -82.6107 27 -81.8538 28 -82.2758 29 -82.1757 30 -82.6107
31 -81.8535 32 -82.2758 33 -67.7428 34 -68.0458 35 -68.0602
36 -67.3050 37 -68.5319 38 -67.8962 39 -67.9273 40 -68.5889
41 -67.7428 42 -68.0460 43 -68.0606 44 -67.3050 45 -68.5318
46 -67.8965 47 -67.9277 48 -68.5890 49 -67.7427 50 -68.0462
51 -68.0608 52 -67.3051 53 -68.5311 54 -67.8967 55 -67.9280
56 -68.5890 57 -67.7427 58 -68.0462 59 -68.0609 60 -67.3051
61 -68.5312 62 -67.8967 63 -67.9281 64 -68.5890 65 -67.7428
66 -68.0460 67 -68.0605 68 -67.3050 69 -68.5318 70 -67.8964
71 -67.9276 72 -68.5890 73 -67.7428 74 -68.0460 75 -68.0605
76 -67.3050 77 -68.5320 78 -67.8965 79 -67.9276 80 -68.5890
81 -67.7427 82 -68.0462 83 -68.0608 84 -67.3051 85 -68.5308
86 -67.8966 87 -67.9280 88 -68.5889 89 -67.7427 90 -68.0462
91 -68.0608 92 -67.3051 93 -68.5314 94 -67.8967 95 -67.9280
96 -68.5890 97 -30.0655 98 -30.0655 99 -30.0668 100 -30.0661
101 -30.0660 102 -30.0664 103 -30.0664 104 -30.0670
E-fermi : 10.2963 XC(G=0): -11.7798 alpha+bet :-15.3983
Fermi energy: 10.2962555772
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -15.1401 2.00000
2 -14.5682 2.00000
3 -14.4139 2.00000
4 -14.3977 2.00000
5 -14.2030 2.00000
6 -14.1865 2.00000
7 -14.0971 2.00000
8 -14.0943 2.00000
9 -13.8981 2.00000
10 -13.8461 2.00000
11 -13.8241 2.00000
12 -13.4318 2.00000
13 -13.4026 2.00000
14 -13.3621 2.00000
15 -13.3129 2.00000
16 -13.1477 2.00000
17 -13.1131 2.00000
18 -13.0611 2.00000
19 -13.0435 2.00000
20 -13.0236 2.00000
21 -12.8290 2.00000
22 -12.5357 2.00000
23 -12.5248 2.00000
24 -12.4644 2.00000
25 -12.4517 2.00000
26 -12.4419 2.00000
27 -12.3115 2.00000
28 -12.2467 2.00000
29 -12.2266 2.00000
30 -12.2202 2.00000
31 -12.2047 2.00000
32 -12.1914 2.00000
33 -12.1162 2.00000
34 -12.0699 2.00000
35 -12.0684 2.00000
36 -11.9631 2.00000
37 -11.9379 2.00000
38 -11.8708 2.00000
39 -11.8434 2.00000
40 -11.8253 2.00000
41 -11.7410 2.00000
42 -11.6498 2.00000
43 -11.5332 2.00000
44 -11.4063 2.00000
45 -11.3714 2.00000
46 -11.3468 2.00000
47 -11.2996 2.00000
48 -11.2916 2.00000
49 -11.2147 2.00000
50 -11.1688 2.00000
51 -11.1498 2.00000
52 -11.1430 2.00000
53 -11.1428 2.00000
54 -11.0833 2.00000
55 -11.0497 2.00000
56 -11.0252 2.00000
57 -11.0210 2.00000
58 -10.9989 2.00000
59 -10.9966 2.00000
60 -10.9922 2.00000
61 -10.9620 2.00000
62 -10.9566 2.00000
63 -10.9532 2.00000
64 -10.9169 2.00000
65 -3.5888 2.00000
66 -3.4769 2.00000
67 -3.4268 2.00000
68 -3.3183 2.00000
69 -3.2938 2.00000
70 -2.7698 2.00000
71 -2.7434 2.00000
72 -2.5865 2.00000
73 -2.5359 2.00000
74 -2.4841 2.00000
75 -2.4634 2.00000
76 -2.3576 2.00000
77 -2.3542 2.00000
78 -2.2248 2.00000
79 -2.1952 2.00000
80 -2.1717 2.00000
81 -2.1079 2.00000
82 -1.9687 2.00000
83 -1.9077 2.00000
84 -1.8436 2.00000
85 -1.8086 2.00000
86 -1.7230 2.00000
87 -1.5432 2.00000
88 -1.3471 2.00000
89 -1.2874 2.00000
90 -1.2754 2.00000
91 -1.2290 2.00000
92 -1.1655 2.00000
93 -0.9102 2.00000
94 -0.8828 2.00000
95 -0.8779 2.00000
96 -0.8489 2.00000
97 -0.7887 2.00000
98 -0.7296 2.00000
99 -0.6506 2.00000
100 -0.6433 2.00000
101 -0.6023 2.00000
102 -0.5245 2.00000
103 -0.3213 2.00000
104 -0.2307 2.00000
105 -0.1392 2.00000
106 -0.1286 2.00000
107 -0.0861 2.00000
108 0.0026 2.00000
109 0.1064 2.00000
110 0.2254 2.00000
111 0.2320 2.00000
112 0.2321 2.00000
113 0.2364 2.00000
114 0.2865 2.00000
115 0.2867 2.00000
116 0.3566 2.00000
117 0.3748 2.00000
118 0.5383 2.00000
119 0.5813 2.00000
120 0.6885 2.00000
121 0.7262 2.00000
122 0.8070 2.00000
123 0.9064 2.00000
124 0.9273 2.00000
125 1.0129 2.00000
126 1.0548 2.00000
127 1.0813 2.00000
128 1.1588 2.00000
129 1.3371 2.00000
130 1.3712 2.00000
131 1.4258 2.00000
132 1.4470 2.00000
133 1.4661 2.00000
134 1.4738 2.00000
135 1.4865 2.00000
136 1.5242 2.00000
137 1.5858 2.00000
138 1.6970 2.00000
139 1.7176 2.00000
140 1.7419 2.00000
141 1.7676 2.00000
142 1.8121 2.00000
143 1.8406 2.00000
144 1.8407 2.00000
145 1.8675 2.00000
146 1.8911 2.00000
147 1.9022 2.00000
148 1.9822 2.00000
149 1.9860 2.00000
150 2.0039 2.00000
151 2.1480 2.00000
152 2.1825 2.00000
153 2.1996 2.00000
154 2.2025 2.00000
155 2.2857 2.00000
156 2.3654 2.00000
157 2.3848 2.00000
158 2.3902 2.00000
159 2.5360 2.00000
160 2.5975 2.00000
161 2.6017 2.00000
162 2.6260 2.00000
163 2.6419 2.00000
164 2.6698 2.00000
165 2.6973 2.00000
166 2.7017 2.00000
167 2.7663 2.00000
168 2.7854 2.00000
169 2.7883 2.00000
170 2.8260 2.00000
171 2.9148 2.00000
172 2.9450 2.00000
173 2.9527 2.00000
174 3.0465 2.00000
175 3.0860 2.00000
176 3.1431 2.00000
177 3.1483 2.00000
178 3.2162 2.00000
179 3.2375 2.00000
180 3.3072 2.00000
181 3.3541 2.00000
182 3.3886 2.00000
183 3.4555 2.00000
184 3.5218 2.00000
185 3.6250 2.00000
186 3.6253 2.00000
187 3.6544 2.00000
188 3.6971 2.00000
189 3.7502 2.00000
190 3.7692 2.00000
191 3.7699 2.00000
192 3.8181 2.00000
193 3.9438 2.00000
194 3.9671 2.00000
195 4.0373 2.00000
196 4.0668 2.00000
197 4.0844 2.00000
198 4.1201 2.00000
199 4.1356 2.00000
200 4.1540 2.00000
201 4.1545 2.00000
202 4.1625 2.00000
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294 15.5127 -0.00000
295 15.5157 -0.00000
296 15.5157 -0.00000
297 15.8197 0.00000
298 15.8197 0.00000
299 15.8561 0.00000
300 15.8561 0.00000
301 16.1128 0.00000
302 16.1128 0.00000
303 16.1354 0.00000
304 16.1354 0.00000
305 16.2400 0.00000
306 16.2400 0.00000
307 16.2923 0.00000
308 16.2924 0.00000
309 16.6345 0.00000
310 16.6345 0.00000
311 16.6395 0.00000
312 16.6395 0.00000
313 17.0436 0.00000
314 17.0436 0.00000
315 17.1106 0.00000
316 17.1107 0.00000
317 17.2090 0.00000
318 17.2094 0.00000
319 17.3142 0.00000
320 17.3188 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.214 25.412 -0.004 0.000 -0.008 -0.007 0.000 -0.015
25.412 35.459 -0.005 0.000 -0.011 -0.010 0.001 -0.020
-0.004 -0.005 4.121 0.001 0.001 7.680 0.001 0.001
0.000 0.000 0.001 4.125 -0.000 0.001 7.686 -0.001
-0.008 -0.011 0.001 -0.000 4.121 0.001 -0.001 7.679
-0.007 -0.010 7.680 0.001 0.001 14.322 0.002 0.002
0.000 0.001 0.001 7.686 -0.001 0.002 14.333 -0.001
-0.015 -0.020 0.001 -0.001 7.679 0.002 -0.001 14.320
total augmentation occupancy for first ion, spin component: 1
11.572 -6.086 -0.001 0.173 0.688 0.008 -0.069 -0.272
-6.086 3.356 0.029 -0.091 -0.391 -0.015 0.038 0.149
-0.001 0.029 4.949 0.121 -0.772 -1.589 -0.044 0.268
0.173 -0.091 0.121 6.267 -0.336 -0.044 -2.090 0.125
0.688 -0.391 -0.772 -0.336 5.021 0.268 0.125 -1.621
0.008 -0.015 -1.589 -0.044 0.268 0.529 0.017 -0.096
-0.069 0.038 -0.044 -2.090 0.125 0.017 0.723 -0.047
-0.272 0.149 0.268 0.125 -1.621 -0.096 -0.047 0.542
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 19.2417748 38.8884870 44.1981789 33.0109826 -5.0458614 -8.9453081
in kB 37.4124499 75.6122335 85.9360516 64.1843980 -9.8108433 -17.3926727
external PRESSURE = 66.3202450 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.90 kB
total pressure = 73.22 kB
Total+kin. 44.425 82.335 92.910 64.244 -11.273 -18.137
energy-cutoff : 400.00
volume of cell : 824.02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.91158 3.76324 0.13726 0.150513 0.239302 -0.693264
1.43989 1.42642 1.33010 -0.417587 -0.321749 0.283221
3.56890 3.29779 2.83763 0.399412 1.299675 -0.024247
1.42199 1.39546 4.11590 0.069399 0.481041 0.884497
3.94309 3.79739 5.46892 0.150429 0.239474 -0.690960
1.47140 1.46057 6.66176 -0.416816 -0.321768 0.281914
3.60041 3.33194 8.16928 0.406284 1.303641 -0.023723
1.45350 1.42961 9.44756 0.070282 0.480996 0.885877
4.31674 8.16488 0.13726 0.150717 0.238538 -0.693202
1.84505 5.82807 1.33010 -0.417465 -0.320641 0.281031
3.97406 7.69944 2.83763 0.405001 1.303008 -0.023803
1.82715 5.79710 4.11590 0.069460 0.482489 0.886831
4.34825 8.19903 5.46892 0.150662 0.238667 -0.691413
1.87656 5.86222 6.66176 -0.416803 -0.321212 0.280762
4.00557 7.73359 8.16928 0.410363 1.306038 -0.023395
1.85866 5.83125 9.44756 0.070273 0.481735 0.887095
8.30065 3.76324 0.13726 0.150378 0.239936 -0.691812
5.82896 1.42642 1.33010 -0.417135 -0.321739 0.282369
7.95797 3.29779 2.83763 0.399492 1.299719 -0.024244
5.81106 1.39546 4.11590 0.069929 0.481021 0.885369
8.33216 3.79739 5.46892 0.150382 0.239915 -0.692150
5.86047 1.46057 6.66176 -0.418306 -0.321356 0.283594
7.98948 3.33194 8.16928 0.398466 1.299206 -0.024301
5.84257 1.42961 9.44756 0.068596 0.481523 0.884133
8.70581 8.16488 0.13726 0.150587 0.238956 -0.691338
6.23412 5.82807 1.33010 -0.417107 -0.320834 0.280925
8.36313 7.69944 2.83763 0.408656 1.305145 -0.023517
6.21622 5.79710 4.11590 0.069879 0.482235 0.886901
8.73732 8.19903 5.46892 0.150620 0.238808 -0.693158
6.26563 5.86222 6.66176 -0.418274 -0.320785 0.282574
8.39464 7.73359 8.16928 0.403017 1.301858 -0.023947
6.24773 5.83125 9.44756 0.068598 0.482271 0.885212
0.46180 0.49507 5.31008 0.035873 1.248038 1.761698
2.93774 4.38198 1.38049 -0.067607 0.303588 0.956880
4.52328 2.74106 1.36160 0.457142 -1.002847 0.497378
2.26774 2.11379 0.04728 -0.608915 -0.257107 0.707918
0.63517 0.83575 2.73011 -0.336289 -0.066769 -0.304995
2.90407 4.39587 4.17962 1.191195 -0.762340 -1.030086
4.53619 2.73656 4.28372 -0.157553 -1.008303 -1.814046
2.32494 2.21379 2.80223 -0.086731 -0.089367 -0.796330
0.49331 0.52922 10.64173 0.035811 1.248052 1.761591
2.96925 4.41613 6.71215 -0.068785 0.304096 0.955249
4.55479 2.77521 6.69325 0.457319 -1.005079 0.493463
2.29925 2.14794 5.37893 -0.608871 -0.257083 0.707873
0.66668 0.86990 8.06177 -0.340956 -0.073869 -0.303843
2.93558 4.43002 9.51127 1.189605 -0.761708 -1.028207
4.56770 2.77071 9.61537 -0.157578 -1.010951 -1.809631
2.35645 2.24794 8.13389 -0.087731 -0.089923 -0.796392
0.86696 4.89672 5.31008 0.036047 1.247798 1.761741
3.34290 8.78363 1.38049 -0.068325 0.303955 0.955695
4.92844 7.14271 1.36160 0.457308 -1.004530 0.494725
2.67290 6.51544 0.04728 -0.608859 -0.257105 0.707898
1.04033 5.23740 2.73011 -0.343943 -0.077700 -0.303223
3.30923 8.79751 4.17962 1.190163 -0.761868 -1.028773
4.94135 7.13821 4.28372 -0.157670 -1.010231 -1.810956
2.73010 6.61544 2.80223 -0.087871 -0.090178 -0.796433
0.89847 4.93087 10.64173 0.035968 1.247866 1.761589
3.37441 8.81778 6.71215 -0.069276 0.304281 0.954560
4.95995 7.17686 6.69325 0.457417 -1.006205 0.491818
2.70441 6.54959 5.37893 -0.608818 -0.257090 0.707873
1.07184 5.27155 8.06177 -0.344632 -0.078743 -0.303031
3.34074 8.83166 9.51127 1.188939 -0.761484 -1.027435
4.97286 7.17236 9.61537 -0.157695 -1.012226 -1.807673
2.76161 6.64959 8.13389 -0.088222 -0.090168 -0.796436
4.85087 0.49507 5.31008 0.035823 1.247901 1.761521
7.32681 4.38198 1.38049 -0.067907 0.303696 0.956608
8.91235 2.74106 1.36160 0.457180 -1.003017 0.496664
6.65681 2.11379 0.04728 -0.608827 -0.257097 0.707900
5.02424 0.83575 2.73011 -0.339173 -0.071237 -0.304221
7.29314 4.39587 4.17962 1.190875 -0.762207 -1.029838
8.92526 2.73656 4.28372 -0.157458 -1.008525 -1.813436
6.71401 2.21379 2.80223 -0.087481 -0.089716 -0.796380
4.88238 0.52922 10.64173 0.035896 1.247813 1.761773
7.35832 4.41613 6.71215 -0.067616 0.303639 0.956841
8.94386 2.77521 6.69325 0.457212 -1.002796 0.497320
6.68832 2.14794 5.37893 -0.608808 -0.257067 0.707882
5.05574 0.86990 8.06177 -0.334678 -0.064640 -0.305308
7.32464 4.43002 9.51127 1.191218 -0.762251 -1.030093
8.95677 2.77071 9.61537 -0.157444 -1.008173 -1.814061
6.74552 2.24794 8.13389 -0.086568 -0.089379 -0.796309
5.25603 4.89672 5.31008 0.036072 1.247800 1.761521
7.73197 8.78363 1.38049 -0.069086 0.304231 0.954874
9.31751 7.14271 1.36160 0.457473 -1.005794 0.492671
7.06197 6.51544 0.04728 -0.608874 -0.257112 0.707883
5.42939 5.23740 2.73011 -0.344114 -0.078003 -0.303139
7.69829 8.79751 4.17962 1.189227 -0.761543 -1.027816
9.33042 7.13821 4.28372 -0.157603 -1.011662 -1.808575
7.11917 6.61544 2.80223 -0.088042 -0.090134 -0.796427
5.28754 4.93087 10.64173 0.036104 1.247729 1.761789
7.76348 8.81778 6.71215 -0.068058 0.303864 0.956120
9.34901 7.17686 6.69325 0.457318 -1.003889 0.495656
7.09348 6.54959 5.37893 -0.608869 -0.257080 0.707887
5.46090 5.27155 8.06177 -0.338101 -0.069266 -0.304514
7.72980 8.83166 9.51127 1.190566 -0.761976 -1.029265
9.36193 7.17236 9.61537 -0.157581 -1.009439 -1.812016
7.15067 6.64959 8.13389 -0.086948 -0.089544 -0.796330
0.58096 4.19454 2.88164 -0.620865 -0.057028 -0.434328
0.61247 4.22869 8.21329 -0.619616 -0.055919 -0.434358
0.98612 8.59619 2.88164 -0.633913 -0.068235 -0.434063
1.01763 8.63034 8.21329 -0.626057 -0.061336 -0.434250
4.97003 4.19454 2.88164 -0.620956 -0.056969 -0.434342
5.00154 4.22869 8.21329 -0.630513 -0.065346 -0.434122
5.37519 8.59619 2.88164 -0.628757 -0.063716 -0.434175
5.40670 8.63034 8.21329 -0.636176 -0.070245 -0.434007
-----------------------------------------------------------------------------------
total drift: 0.003244 -0.033759 -0.022170
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -732.2637790149 eV
energy without entropy= -732.1676372550 energy(sigma->0) = -732.23173176
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 0 0
RANDOM_SEED = 569612804 1284 0
maximum distance moved by ions : 0.97E-02
--------------------------------------- Ionic step 2 -------------------------------------------
--------------------------------------------
Iteration 2( 1) number of electron 519.9999824 magnetization
--------------------------------------------
Iteration 2( 2) number of electron 519.9999836 magnetization
--------------------------------------------
Iteration 2( 3) number of electron 519.9999835 magnetization
--------------------------------------------
Iteration 2( 4) number of electron 519.9999832 magnetization
--------------------------------------------
Iteration 2( 5) number of electron 519.9999829 magnetization
--------------------------------------------
Iteration 2( 6) number of electron 519.9999829 magnetization
--------------------------------------------
Iteration 2( 7) number of electron 519.9999829 magnetization
--------------------------------------------
Iteration 2( 8) number of electron 519.9999832 magnetization
--------------------------------------------
Iteration 2( 9) number of electron 519.9999829 magnetization
--------------------------------------------
Iteration 2( 10) number of electron 519.9999828 magnetization
--------------------------------------------
Iteration 2( 11) number of electron 519.9999829 magnetization
--------------------------------------------
Iteration 2( 12) number of electron 519.9999830 magnetization
--------------------------------------------
Iteration 2( 13) number of electron 519.9999830 magnetization
--------------------------------------------
Iteration 2( 14) number of electron 519.9999830 magnetization
--------------------------------------------
Iteration 2( 15) number of electron 519.9999830 magnetization
--------------------------------------------
Iteration 2( 16) number of electron 519.9999830 magnetization
--------------------------------------------
Iteration 2( 17) number of electron 519.9999830 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 19.8250378 38.8852317 42.4987600 34.4941644 -4.8681854 -7.4339992
in kB 38.5454164 75.6037624 82.6294717 67.0662997 -9.4651135 -14.4537730
external PRESSURE = 65.5928835 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.42 kB
total pressure = 73.01 kB
Total+kin. 45.576 83.076 90.387 67.193 -8.769 -13.702
energy-cutoff : 400.00
volume of cell : 824.05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.91575 3.74979 0.13338 -0.031755 0.532614 -0.875906
1.43484 1.41691 1.32027 -0.432553 -0.290344 0.624734
3.57644 3.29935 2.83243 -0.212720 1.281615 -0.012471
1.43017 1.41189 4.11656 -0.305693 0.129198 0.655072
3.95491 3.78623 5.45268 -0.681390 1.032916 0.685832
1.47237 1.46567 6.66761 -0.305093 -0.526444 0.151104
3.61566 3.33545 8.18071 0.075282 1.168319 -0.610543
1.43857 1.43383 9.42439 0.916337 0.582193 1.812923
4.32916 8.16913 0.13521 0.312415 -0.079987 -0.960866
1.85054 5.82662 1.32676 -0.666461 -0.299366 0.563215
3.97546 7.70994 2.82764 -0.256898 0.834031 -0.078058
1.83089 5.79996 4.12465 -0.037539 0.404031 0.475638
4.35043 8.19309 5.45765 0.177532 0.124614 -0.020902
1.87321 5.88067 6.66251 0.034630 -0.718209 0.176938
4.00497 7.73602 8.16748 0.601239 1.105116 -0.124764
1.87396 5.82457 9.44724 0.129719 0.622535 1.225174
8.30395 3.76529 0.13901 0.306416 0.294829 -0.556089
5.82483 1.43428 1.33777 -0.070672 -0.491609 -0.263603
7.95750 3.28879 2.83035 0.670611 1.437772 0.169970
5.81030 1.41028 4.11262 0.213745 0.143377 1.233333
8.33869 3.79849 5.47400 -0.006366 0.122508 -1.048991
5.85845 1.45243 6.64842 -0.715222 -0.308864 0.996748
7.99035 3.33021 8.17280 -0.233074 1.132426 -0.166722
5.83909 1.43136 9.45413 0.044647 0.216543 0.070653
8.71446 8.17651 0.14367 -0.023350 -0.124347 -0.907092
6.24098 5.82461 1.32807 -0.489073 -0.125545 0.398620
8.35377 7.69211 2.83936 1.115831 1.802388 0.021116
6.21679 5.80233 4.11953 0.078311 0.235377 0.753076
8.73384 8.20298 5.47104 0.193241 0.496256 -1.014554
6.26767 5.85934 6.65874 -0.831436 -0.391034 1.186412
8.40637 7.72957 8.16599 -0.408197 1.037903 0.238911
6.23770 5.82681 9.45680 0.157455 0.691969 0.160166
0.46269 0.49772 5.31705 0.076657 1.216504 1.742127
2.92416 4.38314 1.36545 0.332610 0.006615 1.104602
4.52222 2.74027 1.35580 0.587033 -1.112991 0.666857
2.26559 2.10352 0.04837 -0.595541 -0.195857 0.354249
0.64297 0.85229 2.72934 -0.391197 -0.329474 -0.402883
2.90424 4.39129 4.17553 1.148446 -0.657241 -0.998251
4.52294 2.73835 4.30101 0.376277 -1.704190 -2.682744
2.32454 2.20740 2.80106 0.532492 0.402865 -0.814642
0.49209 0.54845 10.63967 -0.028615 0.991969 1.750437
2.95382 4.41214 6.72070 0.220126 0.315315 0.384307
4.55215 2.77911 6.68118 0.638480 -1.359414 0.412747
2.29035 2.14931 5.39270 -0.472896 -0.113028 0.405426
0.66977 0.85676 8.06857 -0.408577 0.097927 -0.833361
2.93524 4.41696 9.51425 1.141068 -0.665554 -1.008120
4.56991 2.76286 9.60041 -0.244291 -0.958579 -1.132201
2.35733 2.24989 8.11841 -0.223106 -0.184265 -0.536588
0.86173 4.89587 5.31946 0.179893 1.334509 1.660258
3.35496 8.78251 1.37890 -0.091176 0.249551 0.971869
4.94175 7.13924 1.36848 0.232967 -0.605566 0.551303
2.67122 6.51849 0.05128 -0.440957 -0.196904 0.465875
1.04179 5.24337 2.73804 -0.258072 -0.102260 -0.321100
3.31632 8.81567 4.17083 1.387999 -0.997836 -0.953332
4.92314 7.13177 4.26072 0.052475 -0.677115 -1.668031
2.74086 6.61638 2.79307 -0.277542 -0.168682 -0.676230
0.90576 4.94242 10.65398 -0.221392 0.957843 1.629548
3.38874 8.81350 6.71361 -0.327382 0.348119 0.914328
4.97349 7.17014 6.71287 0.126284 -0.743371 -0.364224
2.70674 6.55647 5.37075 -0.606774 -0.236008 0.896222
1.08760 5.27448 8.07105 -0.777549 -0.289258 -0.518095
3.34291 8.82028 9.51114 1.043440 -0.617468 -0.967861
4.99495 7.15763 9.61435 -0.686244 -0.488972 -1.399858
2.76248 6.64333 8.12125 -0.083369 0.051295 -0.600851
4.85448 0.48984 5.32677 0.160174 1.378789 1.305215
7.31766 4.38102 1.37833 0.087549 0.149769 0.887280
8.91981 2.72856 1.37217 0.064848 -0.394438 0.087095
6.65869 2.10932 0.04070 -0.538399 -0.073224 1.021200
5.01716 0.82513 2.73242 -0.127747 0.434948 -0.251108
7.29784 4.39214 4.17174 1.077432 -0.588362 -0.898500
8.92571 2.73535 4.27075 -0.147713 -0.749391 -1.597461
6.71496 2.22148 2.79499 -0.730158 -0.462642 -0.778415
4.89080 0.54339 10.65409 -0.149069 1.000589 1.827689
7.35989 4.41002 6.71188 -0.052185 0.436310 0.855093
8.93348 2.76745 6.69545 0.653685 -0.956767 0.707202
6.70914 2.14414 5.36889 -0.953957 -0.300101 0.820571
5.05138 0.87408 8.07016 -0.130863 0.113222 -0.621732
7.33233 4.43332 9.50772 1.304820 -0.775172 -0.816553
8.96930 2.78514 9.60524 -0.154682 -0.895732 -1.980653
6.75080 2.24523 8.13035 0.055907 -0.010423 -0.703390
5.25493 4.88773 5.30560 0.227626 1.491523 1.596545
7.74029 8.79293 1.38446 -0.257451 0.438680 0.914512
9.30758 7.12997 1.36577 0.544188 -0.855620 0.140430
7.05696 6.53849 0.06355 -0.577593 -0.675599 0.347905
5.42570 5.25029 2.73893 -0.257301 -0.224840 -0.580675
7.69561 8.81136 4.17592 1.166861 -0.929049 -0.951887
9.32240 7.13546 4.29064 -0.205791 -0.971231 -1.822648
7.12147 6.62866 2.79431 -0.631309 -0.635654 -0.562369
5.28379 4.94032 10.63958 -0.042853 0.848579 2.004020
7.75709 8.80972 6.71934 0.147072 0.294377 0.722222
9.34853 7.17755 6.68498 0.582484 -1.111945 0.751234
7.07439 6.55458 5.37388 -0.354182 -0.188547 0.656236
5.45614 5.27370 8.06529 0.093304 0.174429 -0.503072
7.73056 8.82576 9.50322 1.382590 -0.694695 -0.803093
9.36567 7.17052 9.60800 -0.084207 -0.726473 -1.738663
7.15564 6.64984 8.12717 0.170330 -0.117755 -0.681024
0.52476 4.23321 2.88475 -0.380779 0.034575 -0.446847
0.58297 4.29167 8.15881 -0.323784 -0.008349 -0.265875
0.91885 8.59958 2.82152 -0.579851 -0.016353 -0.119694
0.99372 8.64911 8.17449 -0.469426 -0.174529 -0.248953
4.98769 4.21559 2.86710 -0.653176 -0.131587 -0.358111
4.94781 4.17585 8.16838 -0.465551 0.147833 -0.258337
5.35113 8.63853 2.84636 -0.306881 -0.144464 -0.272846
5.34731 8.59373 8.22150 -0.397235 0.195775 -0.387272
-----------------------------------------------------------------------------------
total drift: 0.008214 -0.032281 -0.013871
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -732.6553002417 eV
energy without entropy= -732.5620150456 energy(sigma->0) = -732.62420518
d Force = 0.3874705E+00[ 0.694E-01, 0.706E+00] d Energy = 0.3915212E+00-0.405E-02
d Force = 0.1188939E+01[-0.120E+01, 0.358E+01] d Ewald = 0.7093002E+00 0.480E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 1926 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 3 -------------------------------------------
--------------------------------------------
Iteration 3( 1) number of electron 520.0000248 magnetization
--------------------------------------------
Iteration 3( 2) number of electron 520.0000261 magnetization
--------------------------------------------
Iteration 3( 3) number of electron 520.0000256 magnetization
--------------------------------------------
Iteration 3( 4) number of electron 520.0000254 magnetization
--------------------------------------------
Iteration 3( 5) number of electron 520.0000253 magnetization
--------------------------------------------
Iteration 3( 6) number of electron 520.0000251 magnetization
--------------------------------------------
Iteration 3( 7) number of electron 520.0000255 magnetization
--------------------------------------------
Iteration 3( 8) number of electron 520.0000253 magnetization
--------------------------------------------
Iteration 3( 9) number of electron 520.0000251 magnetization
--------------------------------------------
Iteration 3( 10) number of electron 520.0000252 magnetization
--------------------------------------------
Iteration 3( 11) number of electron 520.0000252 magnetization
--------------------------------------------
Iteration 3( 12) number of electron 520.0000252 magnetization
--------------------------------------------
Iteration 3( 13) number of electron 520.0000252 magnetization
--------------------------------------------
Iteration 3( 14) number of electron 520.0000252 magnetization
--------------------------------------------
Iteration 3( 15) number of electron 520.0000252 magnetization
--------------------------------------------
Iteration 3( 16) number of electron 520.0000252 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 21.2837847 39.4797490 40.0626749 35.8959266 -4.6617661 -5.8657088
in kB 41.3799126 76.7564878 77.8898118 69.7888239 -9.0634010 -11.4041051
external PRESSURE = 65.3420707 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.30 kB
total pressure = 72.64 kB
Total+kin. 48.908 83.677 85.328 69.796 -7.559 -9.974
energy-cutoff : 400.00
volume of cell : 824.08
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.91787 3.73542 0.12551 -0.248101 0.854358 -0.676761
1.42878 1.40282 1.31001 -0.376141 -0.198713 1.146744
3.58515 3.29937 2.83281 -0.891877 1.190204 -0.230828
1.42949 1.42817 4.11595 -0.380152 -0.165256 0.417039
3.95967 3.78317 5.43513 -1.211879 1.460015 1.794069
1.47290 1.47068 6.67534 -0.061739 -0.717431 -0.103885
3.63020 3.33747 8.18798 -0.511675 0.867841 -1.180504
1.41905 1.44043 9.40594 1.935719 0.583700 2.645658
4.34008 8.16939 0.13442 0.470573 -0.207959 -1.111743
1.85306 5.82654 1.32854 -0.788339 -0.278737 0.837497
3.97434 7.71916 2.81996 -0.924602 0.303902 -0.137322
1.83226 5.80433 4.13947 -0.212747 0.253655 -0.284966
4.35227 8.18940 5.44505 0.166002 0.079846 0.614458
1.86818 5.90134 6.66566 0.532559 -1.030273 0.001496
4.01056 7.73779 8.16285 0.354660 0.815920 -0.127297
1.88834 5.81865 9.45086 0.195337 0.760717 1.486434
8.30654 3.76665 0.13834 0.497135 0.355639 -0.052217
5.82125 1.44531 1.34776 0.110448 -0.801716 -0.605151
7.95635 3.28316 2.82391 0.792167 1.503080 0.327165
5.80607 1.42561 4.10967 0.256178 -0.330249 1.368090
8.34491 3.79721 5.47760 -0.141896 0.020902 -1.474885
5.85446 1.44715 6.64015 -0.948079 -0.291637 1.417706
7.99138 3.32736 8.17952 -0.874422 0.875541 -0.420030
5.83757 1.43503 9.46084 -0.119788 -0.118568 -0.643271
8.72465 8.19006 0.14644 -0.184118 -0.542482 -0.768870
6.24782 5.82338 1.32990 -0.656580 -0.053801 0.721158
8.34899 7.69111 2.84533 1.294122 1.950044 -0.075390
6.21223 5.80984 4.12941 0.009039 -0.165762 0.166064
8.72956 8.20446 5.47255 0.213063 0.843607 -1.196380
6.26434 5.85729 6.66032 -1.089543 -0.408677 1.758398
8.41189 7.72918 8.16638 -0.920182 0.912877 0.362630
6.23015 5.82455 9.46481 0.202698 0.907828 -0.272211
0.46373 0.50619 5.33066 0.085142 1.109190 1.692238
2.91193 4.38069 1.35906 0.734384 -0.209562 1.015191
4.52167 2.73815 1.35527 0.678648 -1.064323 0.664233
2.25963 2.09419 0.04922 -0.552662 -0.106740 0.033235
0.65564 0.86542 2.73241 -0.472889 -0.545627 -0.581869
2.90289 4.39094 4.16521 1.217396 -0.647037 -0.800537
4.51560 2.73654 4.30830 0.700381 -2.088426 -3.216203
2.32782 2.20556 2.79487 0.968570 0.700001 -0.682976
0.49708 0.56622 10.64239 -0.226333 0.710969 1.659086
2.94501 4.40972 6.72584 0.241294 0.460234 0.010918
4.54556 2.78288 6.67312 0.801242 -1.578294 0.228424
2.28662 2.15368 5.39828 -0.522967 -0.095423 0.340838
0.68070 0.84078 8.07729 -0.647818 0.148545 -1.403012
2.93069 4.40465 9.50968 1.198886 -0.618103 -0.866510
4.56563 2.75186 9.58561 -0.195523 -0.871946 -0.539896
2.35720 2.25263 8.10599 -0.342855 -0.227573 -0.327178
0.85725 4.89892 5.32518 0.222813 1.277165 1.706401
3.36344 8.77794 1.38158 -0.057143 0.185216 0.909480
4.95656 7.13714 1.38011 -0.049141 -0.218506 0.441153
2.66565 6.52349 0.05023 -0.265238 -0.192539 0.451281
1.04240 5.25144 2.74756 -0.267221 -0.202718 -0.303164
3.32355 8.82251 4.16737 1.398660 -0.994925 -0.939227
4.89937 7.11905 4.23829 0.310527 -0.327103 -1.397494
2.75016 6.61184 2.78116 -0.361931 -0.096054 -0.509876
0.85537 4.87942 0.00142 -0.563265 0.704267 1.489992
3.39684 8.80839 6.72531 -0.353051 0.268608 0.608674
4.98728 7.15667 6.72281 -0.274855 -0.447839 -0.984776
2.70529 6.56492 5.36629 -0.560940 -0.208794 1.095897
1.09980 5.27761 8.07865 -1.205522 -0.504942 -0.702153
3.34599 8.80714 9.51278 0.958796 -0.466330 -0.935250
5.01759 7.15083 9.60960 -1.078978 -0.111913 -1.001247
2.76219 6.63172 8.11387 0.046483 0.296625 -0.502986
4.85323 0.49123 5.34575 0.200661 1.360430 0.872673
7.30787 4.38384 1.37490 0.355147 -0.138350 0.751517
8.92334 2.71487 1.38664 -0.312601 0.158967 -0.476529
6.66152 2.10617 0.03742 -0.416299 0.169867 1.176666
5.00376 0.81302 2.72833 0.165727 0.841803 -0.007447
7.30392 4.38428 4.16719 0.885269 -0.333759 -0.728140
8.92182 2.73203 4.25653 -0.079706 -0.530951 -1.244904
6.71188 2.22674 2.79327 -1.128143 -0.680872 -0.816103
4.83418 0.49753 0.00997 -0.316957 0.639899 1.711180
7.36144 4.40502 6.70605 -0.015309 0.552918 1.017594
8.91958 2.75629 6.70528 0.870665 -0.657009 0.890881
6.72195 2.13816 5.36493 -1.183824 -0.230468 0.829526
5.04823 0.87796 8.06991 0.164006 0.383719 -0.580631
7.35228 4.43894 9.50571 1.242521 -0.752386 -0.841436
8.98386 2.79961 9.59104 -0.223060 -0.715534 -2.170502
6.76121 2.24260 8.12286 0.036156 0.022471 -0.438927
5.24918 4.88623 5.30311 0.399913 1.557902 1.497080
7.74695 8.79715 1.39142 -0.427266 0.653974 0.734535
9.29454 7.12118 1.37366 0.715988 -0.806838 -0.375312
7.04681 6.55564 0.08195 -0.386418 -0.911715 -0.176886
5.42318 5.25421 2.74513 -0.156816 -0.322285 -0.666298
7.69115 8.82035 4.17824 1.087104 -1.016642 -0.944020
9.31671 7.13916 4.29492 -0.215134 -1.001166 -1.731252
7.12079 6.63067 2.78590 -0.777911 -0.773351 -0.251518
5.28217 4.95208 10.64525 -0.170206 0.391862 1.985684
7.75132 8.81094 6.72203 0.386687 0.120248 0.621918
9.34754 7.17762 6.68034 0.648707 -1.172354 0.919642
7.05154 6.56158 5.37135 -0.040798 -0.124654 0.691499
5.45030 5.27888 8.07299 0.576955 0.419166 -0.617199
7.73710 8.82336 9.50210 1.416360 -0.607552 -0.728730
9.36961 7.16757 9.59380 -0.080544 -0.429080 -1.509660
7.16584 6.65010 8.11517 0.222281 -0.246956 -0.479624
0.46335 4.25489 2.87403 -0.086025 0.280153 -0.406044
0.56643 4.37119 8.11077 -0.063567 -0.069105 -0.146485
0.84287 8.59238 2.76927 -0.446024 0.054841 0.191615
0.96866 8.65865 8.12402 -0.343896 -0.188779 -0.059579
4.96904 4.22506 2.85358 -0.466262 -0.013031 -0.288207
4.89086 4.14161 8.14074 -0.118740 0.358515 -0.156148
5.31447 8.64926 2.80767 0.119118 0.020132 -0.136441
5.30046 8.55544 8.20514 -0.075119 0.447472 -0.261251
-----------------------------------------------------------------------------------
total drift: 0.015373 -0.023980 0.008319
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -732.8466606541 eV
energy without entropy= -732.7624278845 energy(sigma->0) = -732.81858306
d Force = 0.1803731E+00[-0.111E+00, 0.471E+00] d Energy = 0.1913604E+00-0.110E-01
d Force =-0.4060152E-01[-0.238E+01, 0.230E+01] d Ewald =-0.6106562E+00 0.570E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 2568 0
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 4 -------------------------------------------
--------------------------------------------
Iteration 4( 1) number of electron 520.0000382 magnetization
--------------------------------------------
Iteration 4( 2) number of electron 520.0000380 magnetization
--------------------------------------------
Iteration 4( 3) number of electron 520.0000379 magnetization
--------------------------------------------
Iteration 4( 4) number of electron 520.0000379 magnetization
--------------------------------------------
Iteration 4( 5) number of electron 520.0000382 magnetization
--------------------------------------------
Iteration 4( 6) number of electron 520.0000381 magnetization
--------------------------------------------
Iteration 4( 7) number of electron 520.0000380 magnetization
--------------------------------------------
Iteration 4( 8) number of electron 520.0000381 magnetization
--------------------------------------------
Iteration 4( 9) number of electron 520.0000380 magnetization
--------------------------------------------
Iteration 4( 10) number of electron 520.0000380 magnetization
--------------------------------------------
Iteration 4( 11) number of electron 520.0000381 magnetization
--------------------------------------------
Iteration 4( 12) number of electron 520.0000381 magnetization
--------------------------------------------
Iteration 4( 13) number of electron 520.0000380 magnetization
--------------------------------------------
Iteration 4( 14) number of electron 520.0000380 magnetization
--------------------------------------------
Iteration 4( 15) number of electron 520.0000380 magnetization
--------------------------------------------
Iteration 4( 16) number of electron 520.0000380 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 23.8043979 40.5675985 37.2417557 37.3304522 -4.4818206 -4.2924632
in kB 46.2743899 78.8610944 72.3958459 72.5682668 -8.7124033 -8.3443032
external PRESSURE = 65.8437767 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.54 kB
total pressure = 73.39 kB
Total+kin. 54.667 84.971 80.518 72.666 -7.103 -7.345
energy-cutoff : 400.00
volume of cell : 824.19
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.91755 3.72075 0.11756 -0.434002 1.063356 -0.392422
1.42356 1.39322 1.30312 -0.304833 -0.202818 1.494738
3.59416 3.29972 2.83711 -1.401798 0.941360 -0.509414
1.42617 1.44256 4.10686 -0.205146 -0.462739 0.569272
3.96199 3.78224 5.41893 -1.354055 1.499363 2.695377
1.47245 1.47202 6.68026 -0.032569 -0.996941 -0.073843
3.63886 3.34025 8.19348 -1.436045 0.335857 -1.647195
1.40368 1.45209 9.38946 2.551575 0.508088 3.337868
4.34917 8.16826 0.13203 0.636014 -0.238685 -0.965812
1.84995 5.82126 1.33170 -0.703757 -0.058563 0.999091
3.97462 7.73083 2.81737 -1.533182 -0.257268 -0.218489
1.83566 5.80679 4.15512 -0.304572 0.258480 -0.918649
4.35487 8.18254 5.44144 0.074991 0.065784 0.625345
1.86035 5.91579 6.67354 1.022292 -1.138893 -0.085128
4.02044 7.74183 8.16011 -0.344562 0.234495 -0.090352
1.90314 5.81219 9.46003 0.132111 0.893651 1.404027
8.31097 3.77123 0.13913 0.757745 0.195348 0.235884
5.81336 1.45699 1.35399 0.220185 -1.195734 -0.596781
7.95282 3.28619 2.82423 0.764596 1.341745 0.242607
5.80442 1.43702 4.10756 0.142157 -0.820513 1.138261
8.35281 3.79377 5.48196 -0.352748 0.010488 -1.667972
5.85100 1.44118 6.63369 -1.053142 -0.188278 1.519477
7.98726 3.32921 8.18497 -1.060448 0.686267 -0.458924
5.83755 1.43556 9.46798 -0.128858 -0.278476 -1.000246
8.73524 8.20057 0.14955 -0.271370 -0.849735 -0.632473
6.25144 5.82234 1.33030 -0.912085 0.051185 1.029187
8.33792 7.69181 2.84641 1.397890 2.022056 -0.077732
6.21024 5.81661 4.13398 -0.174665 -0.401907 -0.128127
8.72801 8.20549 5.47441 0.285825 1.044015 -1.395230
6.25603 5.85588 6.66749 -1.195373 -0.467982 2.082240
8.41624 7.73091 8.16670 -1.133446 0.799812 0.484367
6.22749 5.81973 9.47306 0.192379 1.026151 -0.769221
0.46380 0.51410 5.35620 0.121597 1.079056 1.406552
2.89643 4.37640 1.35743 1.148205 -0.424683 0.834197
4.51985 2.72772 1.35833 0.598647 -0.650974 0.527090
2.25242 2.08986 0.04773 -0.440333 -0.075034 -0.179481
0.66914 0.87413 2.73762 -0.584150 -0.719250 -0.819581
2.90868 4.38711 4.15679 1.093076 -0.555957 -0.620414
4.50550 2.72290 4.30343 0.888691 -1.983616 -3.274931
2.33845 2.20755 2.78985 1.042043 0.802700 -0.570376
0.49622 0.58347 10.65117 -0.192036 0.477871 1.451937
2.94638 4.41166 6.73381 0.093184 0.523859 -0.391755
4.54321 2.78138 6.66959 0.905828 -1.773724 -0.137007
2.27575 2.15281 5.40502 -0.471676 0.057552 0.119557
0.68944 0.83060 8.08753 -0.936037 -0.101272 -2.014153
2.93083 4.39840 9.49810 1.227773 -0.621120 -0.487153
4.55428 2.73636 9.57359 -0.020598 -0.840729 -0.057616
2.36255 2.24685 8.09209 -0.365934 -0.138143 -0.111054
0.85178 4.90699 5.33179 0.192597 1.035937 1.752045
3.37443 8.77342 1.38383 -0.192476 0.258299 0.767775
4.96955 7.13959 1.38720 -0.226747 -0.103660 0.291111
2.65663 6.52894 0.05320 -0.050061 -0.223396 0.460596
1.04712 5.26425 2.75981 -0.471298 -0.525060 -0.323590
3.33299 8.82649 4.16237 1.269688 -0.946136 -0.773284
4.88520 7.10435 4.21782 0.431551 -0.019953 -0.889122
2.75902 6.60390 2.77744 -0.340178 0.047100 -0.452517
0.86784 4.88082 0.00995 -0.845076 0.548371 1.460408
3.40445 8.80454 6.73527 -0.315310 0.162068 0.443462
4.99386 7.14800 6.73317 -0.508065 -0.168872 -1.268749
2.69827 6.57053 5.36259 -0.387860 -0.160537 1.409003
1.11010 5.27864 8.09205 -1.629056 -0.792454 -1.142693
3.35354 8.78981 9.50905 0.939922 -0.247945 -0.840741
5.04175 7.14859 9.60481 -1.395819 0.400311 -0.950335
2.76028 6.62250 8.10740 0.341754 0.620954 -0.354387
4.84524 0.49015 5.35769 0.405413 1.376279 0.672308
7.29717 4.38488 1.36635 0.565766 -0.317879 0.709478
8.92310 2.70072 1.39208 -0.574171 0.684862 -0.673403
6.65929 2.10270 0.03735 -0.230858 0.431170 1.149410
4.99131 0.80579 2.72014 0.517284 1.091750 0.344860
7.30327 4.37777 4.15327 0.870973 -0.186584 -0.347782
8.91830 2.73414 4.24306 -0.009409 -0.346802 -0.956270
6.70909 2.23046 2.78776 -1.244627 -0.707853 -0.713005
4.84411 0.52268 0.03468 -0.540318 0.144863 1.334805
7.35942 4.40760 6.70188 0.153845 0.449411 1.100279
8.90465 2.74463 6.72710 1.000673 -0.198965 0.690335
6.73079 2.13341 5.36702 -1.322396 -0.159687 0.701366
5.04639 0.87413 8.06570 0.334357 0.427320 -0.328964
7.37933 4.44436 9.50451 1.010860 -0.667307 -0.950566
9.00192 2.80865 9.58064 -0.477505 -0.365820 -2.329822
6.77917 2.23899 8.12008 -0.442150 -0.197919 -0.214285
5.24025 4.88897 5.30292 0.585887 1.516010 1.385594
7.75603 8.80396 1.40169 -0.575700 0.706835 0.407201
9.28859 7.11610 1.38284 0.794676 -0.833745 -0.803713
7.03839 6.56969 0.09778 -0.144801 -1.061344 -0.660874
5.41977 5.25648 2.75212 -0.063959 -0.371047 -0.889382
7.68755 8.82311 4.18202 0.984500 -1.006209 -0.896425
9.31521 7.14156 4.29640 -0.302612 -0.898820 -1.665703
7.12079 6.62462 2.77818 -0.831986 -0.822047 -0.021403
5.28124 4.96797 10.65623 -0.329032 -0.107163 1.886762
7.75371 8.81251 6.72674 0.353271 0.069599 0.544084
9.35274 7.18390 6.67808 0.642823 -1.367458 0.988016
7.03026 6.56698 5.37360 0.208205 -0.109754 0.698497
5.43825 5.28504 8.08117 1.224859 0.799031 -0.565390
7.75257 8.82107 9.49485 1.215631 -0.444476 -0.611446
9.37835 7.16808 9.57650 -0.140343 -0.206571 -1.193706
7.17878 6.64942 8.10058 0.174258 -0.359763 -0.252805
0.41109 4.29873 2.84786 0.152682 0.430061 -0.329391
0.54571 4.42130 8.02780 0.146252 0.014584 0.108439
9.54317 8.59525 2.72343 -0.171050 0.176586 0.477961
0.93888 8.64558 8.04512 -0.106281 0.064627 0.217244
4.93430 4.24590 2.83129 -0.212102 0.095874 -0.192374
4.81318 4.11440 8.11606 0.633514 0.772902 -0.089949
5.25591 8.64393 2.78747 0.595325 0.380025 -0.082457
5.28336 8.55459 8.17279 0.401055 0.728597 -0.113111
-----------------------------------------------------------------------------------
total drift: 0.015763 -0.016294 0.028936
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -732.8787475347 eV
energy without entropy= -732.8008411856 energy(sigma->0) = -732.85277875
d Force = 0.1664900E-01[-0.302E+00, 0.336E+00] d Energy = 0.3208688E-01-0.154E-01
d Force =-0.1093931E+01[-0.324E+01, 0.105E+01] d Ewald =-0.2425703E+01 0.133E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 3210 0
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 5 -------------------------------------------
--------------------------------------------
Iteration 5( 1) number of electron 520.0000191 magnetization
--------------------------------------------
Iteration 5( 2) number of electron 520.0000184 magnetization
--------------------------------------------
Iteration 5( 3) number of electron 520.0000189 magnetization
--------------------------------------------
Iteration 5( 4) number of electron 520.0000187 magnetization
--------------------------------------------
Iteration 5( 5) number of electron 520.0000189 magnetization
--------------------------------------------
Iteration 5( 6) number of electron 520.0000189 magnetization
--------------------------------------------
Iteration 5( 7) number of electron 520.0000189 magnetization
--------------------------------------------
Iteration 5( 8) number of electron 520.0000189 magnetization
--------------------------------------------
Iteration 5( 9) number of electron 520.0000189 magnetization
--------------------------------------------
Iteration 5( 10) number of electron 520.0000188 magnetization
--------------------------------------------
Iteration 5( 11) number of electron 520.0000189 magnetization
--------------------------------------------
Iteration 5( 12) number of electron 520.0000189 magnetization
--------------------------------------------
Iteration 5( 13) number of electron 520.0000189 magnetization
--------------------------------------------
Iteration 5( 14) number of electron 520.0000189 magnetization
--------------------------------------------
Iteration 5( 15) number of electron 520.0000189 magnetization
--------------------------------------------
Iteration 5( 16) number of electron 520.0000189 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 26.9537304 42.1827066 34.7055612 39.0704996 -4.3653452 -2.9820503
in kB 52.3855979 81.9836911 67.4515754 75.9349986 -8.4842140 -5.7957279
external PRESSURE = 67.2736215 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 8.16 kB
total pressure = 75.43 kB
Total+kin. 60.402 88.788 77.101 75.761 -7.420 -5.195
energy-cutoff : 400.00
volume of cell : 824.36
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.91626 3.71094 0.10949 -0.393823 1.065381 -0.022596
1.42055 1.37979 1.29633 -0.398718 -0.176859 1.995381
3.60445 3.30339 2.83841 -1.898573 0.562456 -0.768845
1.41918 1.46170 4.10154 0.011451 -0.826534 0.478562
3.96393 3.78108 5.40301 -1.279772 1.379226 3.323748
1.46961 1.47439 6.68629 -0.071179 -1.345794 0.097605
3.64757 3.34346 8.19807 -2.202677 -0.331373 -1.943303
1.39421 1.46117 9.37656 2.653909 0.393196 3.508959
4.36280 8.16947 0.12951 0.632619 -0.323883 -0.761939
1.84685 5.81419 1.33928 -0.592165 0.259564 0.970136
3.97363 7.73694 2.81236 -2.000745 -0.725114 -0.132835
1.83305 5.80456 4.16976 -0.290856 0.319938 -1.363351
4.36093 8.18131 5.44149 -0.079073 0.028799 0.420287
1.85824 5.92907 6.67699 1.190859 -1.248392 0.085528
4.02919 7.74905 8.16302 -0.859878 -0.235333 -0.182185
1.91945 5.81139 9.47023 -0.229368 0.828047 1.015762
8.31891 3.77745 0.14220 1.041059 -0.109524 0.386963
5.80273 1.46337 1.35757 0.531919 -1.341118 -0.560074
7.95094 3.29136 2.81996 0.682585 1.107005 0.124986
5.80649 1.45125 4.10358 0.063810 -1.232244 0.894383
8.36242 3.78997 5.48364 -0.548309 0.031923 -1.689452
5.84259 1.44330 6.62329 -0.988841 -0.268369 1.713488
7.98496 3.32651 8.18456 -1.056496 0.603888 -0.233564
5.83425 1.43018 9.47380 0.259296 -0.161149 -1.032831
8.74453 8.21210 0.15038 -0.271226 -1.251407 -0.441044
6.25639 5.82742 1.33493 -1.090400 -0.013589 1.176490
8.33053 7.69438 2.84814 1.557440 1.954031 -0.124206
6.20871 5.82424 4.13703 -0.409001 -0.731309 -0.435878
8.72509 8.20994 5.47257 0.461752 1.029797 -1.288450
6.25196 5.85672 6.67350 -1.237165 -0.502147 2.153092
8.41737 7.73126 8.16724 -0.790339 0.957243 0.498155
6.22928 5.81994 9.47687 0.225044 0.854116 -0.956511
0.46216 0.52036 5.39023 0.196321 1.069572 0.911642
2.88794 4.36968 1.36308 1.368624 -0.463663 0.541815
4.52451 2.71859 1.36163 0.367209 -0.241323 0.269642
2.23300 2.08696 0.04767 -0.075660 0.018044 -0.415391
0.67917 0.87828 2.74273 -0.500691 -0.809376 -0.931810
2.91526 4.37656 4.14973 0.904089 -0.349485 -0.427008
4.50041 2.70501 4.28848 0.949591 -1.571856 -2.892065
2.34965 2.21302 2.78489 0.982495 0.787271 -0.460497
0.49200 0.59607 10.66311 -0.031389 0.295453 1.177288
2.94699 4.40998 6.73970 -0.053772 0.587663 -0.817791
4.54351 2.77824 6.67307 0.986936 -1.808650 -0.544324
2.26395 2.14726 5.40976 -0.356934 0.299052 -0.028283
0.68944 0.82413 8.08947 -0.894360 -0.155031 -2.114641
2.93476 4.38608 9.49056 1.092872 -0.426888 -0.070160
4.55090 2.71573 9.56307 -0.005128 -0.511743 0.151232
2.36783 2.24230 8.08018 -0.293258 -0.022436 0.103147
0.84863 4.91353 5.34202 0.125964 0.696717 1.717540
3.39270 8.77141 1.38677 -0.417521 0.360962 0.567811
4.97726 7.14137 1.39733 -0.273167 -0.053115 0.097916
2.64565 6.54281 0.04985 0.165955 -0.382143 0.769449
1.04723 5.27923 2.77480 -0.578995 -0.852873 -0.452885
3.34939 8.82944 4.14788 1.071749 -0.844009 -0.420620
4.87741 7.08995 4.19576 0.505954 0.367699 -0.397967
2.76405 6.59395 2.77660 -0.235049 0.207836 -0.471306
0.88127 4.88293 0.02434 -1.006762 0.402294 1.367725
3.41026 8.80753 6.74698 -0.174508 -0.014313 0.200142
4.99537 7.14321 6.74148 -0.597285 0.096482 -1.357998
2.69641 6.57083 5.35828 -0.227133 -0.084580 1.607411
1.11350 5.27742 8.10297 -1.913580 -1.145577 -1.518660
3.36193 8.78004 9.50216 1.038589 -0.139750 -0.615409
5.06044 7.14183 9.60375 -1.676267 0.988686 -1.075320
2.75590 6.61232 8.09955 0.797363 1.004122 -0.156355
4.84329 0.49540 5.36989 0.438748 1.253761 0.518338
7.29570 4.38734 1.36095 0.598321 -0.336910 0.628256
8.91979 2.68480 1.40476 -0.730942 1.134704 -1.005988
6.65833 2.09420 0.04109 -0.135004 0.639860 0.947514
4.97977 0.80614 2.71473 0.738588 1.063220 0.610051
7.30638 4.36399 4.13874 0.698101 0.156046 0.077026
8.91163 2.73557 4.22736 0.144528 -0.278458 -0.580872
6.70123 2.23344 2.77615 -1.137583 -0.607248 -0.469880
4.85541 0.54384 0.06203 -0.844709 -0.421228 0.849815
7.35984 4.41762 6.69940 0.410469 0.177469 1.104558
8.89152 2.72988 6.75499 1.028407 0.417176 0.173831
6.73042 2.12665 5.37269 -1.190702 0.085327 0.438768
5.04607 0.87557 8.06063 0.359724 0.279010 -0.112802
7.40947 4.44176 9.50597 0.552110 -0.336034 -1.142875
9.01875 2.81648 9.56572 -0.692359 -0.071224 -2.254215
6.79376 2.23591 8.11886 -0.970844 -0.434842 -0.073795
5.23600 4.89828 5.31032 0.602813 1.264992 1.235127
6.95963 0.01634 1.40681 -0.793810 0.598904 0.123087
9.28522 7.10676 1.39522 0.768602 -0.677687 -1.262379
7.03012 6.58303 0.10434 0.044494 -1.179804 -0.885109
5.41707 5.24693 2.75947 0.329039 0.027278 -1.112581
7.68727 8.82228 4.18677 0.766589 -0.869329 -0.862415
9.31381 7.13432 4.30008 -0.448030 -0.622243 -1.589868
7.12043 6.62197 2.76886 -0.934503 -0.901394 0.200034
5.21658 4.91288 0.01042 -0.346243 -0.420564 1.549931
7.75708 8.81352 6.73382 0.138801 0.122324 0.362501
9.35371 7.18439 6.67199 0.646480 -1.550060 0.941148
7.00650 6.57174 5.37509 0.557913 -0.007214 0.680148
5.42880 5.28953 8.08002 1.933569 1.186802 -0.244665
7.76993 8.81835 9.48831 0.850489 -0.246908 -0.506106
9.38779 7.16746 9.55471 -0.213831 -0.016700 -0.726101
7.19979 6.65015 8.08740 -0.355271 -0.748872 -0.062841
9.14261 4.35683 2.81018 0.241470 0.413028 -0.192140
0.53206 4.45248 7.94691 0.388897 0.240327 0.361934
9.47449 8.60854 2.70234 0.084698 0.241356 0.660246
0.89487 8.63327 7.95897 0.012022 0.204159 0.472527
4.89154 4.27513 2.79492 -0.061751 0.008229 -0.052975
4.74085 4.14902 8.07677 1.140799 0.981112 0.035400
5.21222 8.65467 2.76202 0.979451 0.654040 -0.009186
5.28450 8.59554 8.13062 0.548159 0.711704 0.013793
-----------------------------------------------------------------------------------
total drift: 0.013089 -0.010375 0.057970
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -732.8722204234 eV
energy without entropy= -732.7963329125 energy(sigma->0) = -732.84692459
d Force =-0.2093111E-01[-0.338E+00, 0.296E+00] d Energy =-0.6527111E-02-0.144E-01
d Force =-0.3838844E+01[-0.620E+01,-0.147E+01] d Ewald =-0.5827309E+01 0.199E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 3852 0
maximum distance moved by ions : 0.96E-02
--------------------------------------- Ionic step 6 -------------------------------------------
--------------------------------------------
Iteration 6( 1) number of electron 520.0000018 magnetization
--------------------------------------------
Iteration 6( 2) number of electron 520.0000013 magnetization
--------------------------------------------
Iteration 6( 3) number of electron 520.0000017 magnetization
--------------------------------------------
Iteration 6( 4) number of electron 520.0000018 magnetization
--------------------------------------------
Iteration 6( 5) number of electron 520.0000019 magnetization
--------------------------------------------
Iteration 6( 6) number of electron 520.0000016 magnetization
--------------------------------------------
Iteration 6( 7) number of electron 520.0000018 magnetization
--------------------------------------------
Iteration 6( 8) number of electron 520.0000018 magnetization
--------------------------------------------
Iteration 6( 9) number of electron 520.0000018 magnetization
--------------------------------------------
Iteration 6( 10) number of electron 520.0000017 magnetization
--------------------------------------------
Iteration 6( 11) number of electron 520.0000018 magnetization
--------------------------------------------
Iteration 6( 12) number of electron 520.0000018 magnetization
--------------------------------------------
Iteration 6( 13) number of electron 520.0000018 magnetization
--------------------------------------------
Iteration 6( 14) number of electron 520.0000018 magnetization
--------------------------------------------
Iteration 6( 15) number of electron 520.0000018 magnetization
--------------------------------------------
Iteration 6( 16) number of electron 520.0000018 magnetization
--------------------------------------------
Iteration 6( 17) number of electron 520.0000018 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 30.1108943 44.6216695 33.1500398 41.0236213 -4.6430739 -2.0283940
in kB 58.5085147 86.7044192 64.4138820 79.7130475 -9.0219624 -3.9413749
external PRESSURE = 69.8756053 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.70 kB
total pressure = 77.58 kB
Total+kin. 65.240 93.506 73.983 79.773 -7.688 -4.663
energy-cutoff : 400.00
volume of cell : 824.55
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.91540 3.70194 0.10620 -0.351555 1.034179 0.448824
1.41563 1.36813 1.29521 -0.378717 -0.152064 2.390363
3.61279 3.30337 2.83907 -2.101543 0.434658 -0.937928
1.41462 1.47816 4.10064 0.130483 -1.149752 -0.012943
3.96940 3.78210 5.39307 -1.211149 1.035982 3.451189
1.46212 1.46991 6.69091 -0.037124 -1.515790 0.186819
3.65361 3.35172 8.20429 -2.001024 -0.527388 -2.369227
1.39298 1.47222 9.36634 2.482787 0.068973 3.319033
4.37653 8.17076 0.12579 0.552193 -0.369415 -0.339481
1.84036 5.80953 1.34804 -0.372269 0.516769 0.904123
3.97575 7.73886 2.80958 -2.362075 -1.109803 -0.170970
1.82675 5.80120 4.18237 -0.176536 0.480508 -1.670127
4.36316 8.17843 5.44310 -0.207629 0.043834 0.067702
1.86230 5.93637 6.68104 1.301895 -1.150152 -0.014355
4.03048 7.75948 8.16517 -0.966299 -0.477937 -0.334062
1.93302 5.81055 9.47618 -0.515837 0.872304 0.967503
8.32384 3.77764 0.14637 1.320008 -0.262851 0.577952
5.79124 1.46830 1.35777 0.763838 -1.437308 -0.231832
7.94401 3.29792 2.82069 0.612407 0.928856 -0.152291
5.80768 1.46596 4.09730 0.074314 -1.545175 0.856928
8.36920 3.79025 5.48049 -0.730166 -0.047247 -1.625294
5.83237 1.44394 6.61671 -0.879085 -0.274577 1.664437
7.98295 3.32304 8.18236 -1.026175 0.537539 -0.102176
5.83099 1.43283 9.48173 0.624960 -0.217935 -1.133889
8.75275 8.22407 0.15206 -0.301762 -1.536079 -0.134436
6.26114 5.83337 1.34049 -1.303715 -0.136436 1.352799
8.31913 7.69742 2.84341 1.876368 1.940577 -0.088642
6.20727 5.83325 4.13802 -0.667549 -1.013544 -0.698301
8.71913 8.21622 5.46843 0.768421 0.772964 -1.221326
6.24772 5.85807 6.68253 -1.161201 -0.415187 1.840727
8.41541 7.73160 8.16619 -0.299772 1.170435 0.500227
6.22766 5.82177 9.47458 0.377036 0.785345 -0.600117
0.46112 0.53082 5.42272 0.158941 0.949924 0.452197
2.88485 4.36657 1.36708 1.393658 -0.450120 0.275220
4.52426 2.70799 1.37186 0.184893 0.082727 -0.246958
2.21320 2.08650 0.04864 0.270264 0.112297 -0.612706
0.68634 0.88506 2.74153 -0.328972 -0.808659 -0.680895
2.92345 4.36763 4.14446 0.649740 -0.145519 -0.166333
4.49652 2.68549 4.26770 0.906669 -1.043157 -2.164564
2.35924 2.22282 2.77888 0.814196 0.665224 -0.291817
0.42653 0.54247 0.01330 0.030326 0.067898 0.855265
2.94894 4.41398 6.74203 -0.195021 0.584147 -1.051836
4.54308 2.76710 6.67422 0.953388 -1.587657 -0.699512
2.25334 2.14300 5.41540 -0.282041 0.463838 -0.099382
0.68629 0.81321 8.08582 -0.562064 0.057046 -1.737308
2.93840 4.37309 9.48577 0.874048 -0.192341 0.251583
4.55187 2.69513 9.55305 -0.108886 -0.068636 0.324330
2.37045 2.24298 8.06964 -0.227291 0.043852 0.309086
0.84425 4.91889 5.35872 0.091492 0.358548 1.604424
3.41166 8.76943 1.39342 -0.649422 0.519756 0.228128
4.98166 7.14675 1.40824 -0.193094 -0.087977 -0.103370
2.63633 6.55386 0.04890 0.321812 -0.499048 0.913009
1.04341 5.29088 2.78761 -0.695346 -1.235412 -0.529611
3.35900 8.82995 4.12807 0.981594 -0.763534 0.131576
4.87509 7.07864 4.17568 0.525420 0.665934 0.045520
2.76721 6.58579 2.78081 -0.167870 0.308503 -0.544204
0.89127 4.88850 0.03763 -1.184445 0.141121 1.153557
3.41228 8.81093 6.76064 -0.018229 -0.194779 -0.071232
4.99582 7.13968 6.73697 -0.723429 0.296325 -1.111785
2.69608 6.56925 5.35696 -0.077661 -0.004452 1.720215
1.11103 5.27573 8.10740 -1.373806 -0.481138 -1.422349
3.36991 8.77285 9.49409 1.126580 -0.006005 -0.361344
5.07393 7.13511 9.60327 -1.888846 1.509870 -1.209006
2.75147 6.60518 8.09403 1.110472 1.191902 0.041500
4.83981 0.49802 5.38379 0.464513 1.124795 0.350889
7.29800 4.38734 1.36233 0.609794 -0.291385 0.447347
8.91652 2.67621 1.42206 -0.846984 1.466300 -1.450082
6.65289 2.08751 0.04564 0.139303 0.967943 0.747460
4.97159 0.81382 2.71425 0.828759 0.852106 0.763004
7.30963 4.35501 4.12492 0.565330 0.455957 0.511772
8.90387 2.73916 4.20878 0.300243 -0.264110 -0.080595
6.68481 2.23855 2.76567 -0.785835 -0.370595 -0.248450
4.86764 0.56664 0.09088 -1.229597 -1.049450 0.218647
7.35530 4.42075 6.69791 0.742487 -0.003530 1.225890
8.88073 2.71721 6.77915 1.038708 1.144265 -0.179304
6.72725 2.12465 5.38439 -1.064119 0.229960 0.028145
5.04465 0.87909 8.05640 0.464775 0.186113 0.145684
7.44114 4.44780 9.50400 0.195195 -0.208121 -1.369354
9.02908 2.81625 9.54313 -0.912240 0.409436 -2.026400
6.80780 2.23901 8.11570 -1.656617 -0.829103 0.136274
5.23165 4.90451 5.32350 0.731754 1.127741 1.057591
6.96432 0.03347 1.42157 -0.809149 0.335070 -0.397348
9.28278 7.09317 1.40545 0.621867 -0.390316 -1.700315
7.02303 6.59376 0.10892 0.164355 -1.275681 -1.081294
5.42288 5.23379 2.76194 0.681789 0.444578 -1.170165
7.69452 8.82202 4.18311 0.355755 -0.586926 -0.598826
9.31262 7.12336 4.30277 -0.584220 -0.364841 -1.355794
7.11825 6.61881 2.76559 -0.934398 -0.890388 0.310931
5.21067 4.92421 0.03189 -0.211379 -0.637331 1.022847
7.76075 8.81834 6.73816 -0.123971 0.119100 0.214970
9.35767 7.17849 6.66775 0.522540 -1.530110 0.807512
6.98561 6.57937 5.38082 0.833359 -0.024624 0.607911
5.42491 5.29979 8.07964 2.386781 1.427673 -0.015343
7.78701 8.81870 9.48256 0.425741 -0.021438 -0.394730
9.39541 7.17112 9.53319 -0.207459 0.038348 -0.367151
7.21637 6.64562 8.07424 -0.757521 -0.963678 0.098582
9.13504 4.37922 2.78505 0.226830 0.380565 -0.097475
0.55426 4.51229 7.88659 -0.222705 -0.736114 0.237650
9.41286 8.61490 2.71287 0.302691 0.235508 0.696989
0.85015 8.63331 7.87381 -0.010134 0.181512 0.705555
4.84603 4.29053 2.75761 -0.050959 -0.057849 0.069067
4.70439 4.21638 8.05127 0.667378 0.387314 0.152839
5.17023 8.68514 2.75800 1.209251 0.836576 0.020079
5.30306 8.65224 8.08275 0.382585 0.399555 0.133115
-----------------------------------------------------------------------------------
total drift: 0.005098 -0.010420 0.070753
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -732.8462108621 eV
energy without entropy= -732.7705241052 energy(sigma->0) = -732.82098194
d Force =-0.4865909E-01[-0.363E+00, 0.265E+00] d Energy =-0.2600956E-01-0.226E-01
d Force =-0.9555137E+01[-0.129E+02,-0.626E+01] d Ewald =-0.1167709E+02 0.212E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 4494 0
maximum distance moved by ions : 0.96E-02
--------------------------------------- Ionic step 7 -------------------------------------------
--------------------------------------------
Iteration 7( 1) number of electron 519.9999943 magnetization
--------------------------------------------
Iteration 7( 2) number of electron 519.9999947 magnetization
--------------------------------------------
Iteration 7( 3) number of electron 519.9999936 magnetization
--------------------------------------------
Iteration 7( 4) number of electron 519.9999941 magnetization
--------------------------------------------
Iteration 7( 5) number of electron 519.9999943 magnetization
--------------------------------------------
Iteration 7( 6) number of electron 519.9999941 magnetization
--------------------------------------------
Iteration 7( 7) number of electron 519.9999944 magnetization
--------------------------------------------
Iteration 7( 8) number of electron 519.9999942 magnetization
--------------------------------------------
Iteration 7( 9) number of electron 519.9999942 magnetization
--------------------------------------------
Iteration 7( 10) number of electron 519.9999942 magnetization
--------------------------------------------
Iteration 7( 11) number of electron 519.9999943 magnetization
--------------------------------------------
Iteration 7( 12) number of electron 519.9999943 magnetization
--------------------------------------------
Iteration 7( 13) number of electron 519.9999943 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 31.9232503 46.1495763 32.9087813 41.9042466 -5.1088426 -1.4687724
in kB 62.0121834 89.6473876 63.9266166 81.4006658 -9.9241300 -2.8531488
external PRESSURE = 71.8620625 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.26 kB
total pressure = 79.12 kB
Total+kin. 67.939 95.592 73.827 81.789 -8.662 -3.909
energy-cutoff : 400.00
volume of cell : 824.78
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.91555 3.69809 0.10407 -0.369807 1.024327 0.793797
1.41127 1.36081 1.29563 -0.397807 -0.083971 2.459113
3.61727 3.29689 2.83332 -1.806658 0.846210 -0.939981
1.41566 1.49044 4.10195 0.097232 -1.359588 -0.732948
3.97147 3.78625 5.38741 -1.192577 0.696392 3.284548
1.44911 1.46778 6.69351 0.048650 -1.503596 0.263429
3.65771 3.35816 8.20612 -1.529157 -0.249834 -2.648805
1.39344 1.48621 9.35381 2.196945 -0.269641 3.174447
4.38459 8.17134 0.12073 0.562802 -0.513353 -0.005981
1.83001 5.80184 1.35555 -0.021068 0.849131 0.722749
3.97324 7.74323 2.80917 -2.477657 -1.639037 -0.345115
1.81738 5.79876 4.19188 -0.011441 0.618720 -1.691817
4.36114 8.17883 5.44321 -0.187579 -0.152760 -0.128393
1.87159 5.94241 6.68744 1.086243 -1.306064 -0.025906
4.02791 7.76187 8.16394 -0.939398 -0.654984 -0.476596
1.93840 5.81381 9.48057 -0.716100 0.759402 0.744614
8.33488 3.77945 0.15121 1.262713 -0.313779 0.599114
5.78254 1.46674 1.35454 1.050894 -1.309051 -0.129748
7.93993 3.30107 2.82611 0.282504 0.675114 -0.671263
5.81168 1.48031 4.09167 0.163264 -1.775032 1.014584
8.37039 3.79448 5.47642 -0.697139 -0.009477 -1.338500
5.82069 1.44499 6.60950 -0.695573 -0.241389 1.583955
7.98028 3.31989 8.17845 -0.741197 0.863238 -0.023410
5.83254 1.43967 9.48041 1.041380 -0.158807 -0.702865
8.75809 8.23237 0.15571 -0.315473 -1.656291 0.088917
6.26549 5.83880 1.34409 -1.487049 -0.300662 1.622159
8.31718 7.70309 2.83723 1.910310 1.673653 -0.099086
6.20406 5.84144 4.13240 -0.759559 -1.135917 -0.677126
8.72040 8.22424 5.46143 0.847046 0.357579 -0.944745
6.24400 5.85499 6.68842 -0.948417 -0.236834 1.528184
8.42035 7.73420 8.16621 -0.030373 1.131331 0.342778
6.22786 5.82002 9.47444 0.646847 0.776300 -0.366645
0.46668 0.53391 5.45384 0.103290 0.888143 -0.077762
2.88136 4.36907 1.36985 1.376971 -0.467376 0.049368
4.52416 2.70497 1.38291 0.123869 0.101781 -0.756489
2.19544 2.09453 0.05075 0.511771 0.048036 -0.787320
0.68817 0.88634 2.73147 0.260397 -0.404399 -0.069135
2.92570 4.35797 4.13532 0.428093 0.037257 0.163060
4.49421 2.66660 4.24608 0.844249 -0.538197 -1.414236
2.37315 2.23910 2.76965 0.195518 0.070338 -0.063613
0.42153 0.55556 0.02652 0.110718 -0.139128 0.486792
2.94711 4.42017 6.74186 -0.186458 0.471621 -1.210066
4.54369 2.76004 6.67142 0.927665 -1.549470 -0.788089
2.24996 2.13581 5.42560 -0.265872 0.565906 -0.330632
0.67874 0.80096 8.07338 -0.124601 0.309308 -1.067936
2.94093 4.35866 9.48304 0.586761 0.131847 0.531726
4.55547 2.67968 9.55132 -0.198485 0.137799 0.359651
2.36964 2.24232 8.05958 -0.118405 0.041394 0.453504
0.84131 4.93102 5.37906 -0.048854 -0.100946 1.346924
3.42194 8.76952 1.39366 -0.642330 0.574368 0.106148
4.99004 7.14944 1.42302 -0.312436 0.211222 -0.277268
2.62920 6.56571 0.04949 0.415815 -0.636082 0.989732
1.02631 5.30062 2.79665 -0.590174 -1.414817 -0.560581
3.37115 8.82990 4.11028 0.861382 -0.614977 0.486285
4.87772 7.06746 4.15511 0.349037 1.203715 0.343113
2.76651 6.57965 2.78351 -0.196371 0.362694 -0.559410
0.89886 4.90054 0.05940 -1.358317 -0.179282 0.816177
3.41775 8.80532 6.77257 -0.043633 -0.096437 -0.259074
4.99043 7.13925 6.72760 -0.662262 0.372198 -0.727800
2.69933 6.56466 5.35913 0.039732 0.124327 1.628515
1.10732 5.26989 8.10621 -0.774913 0.086351 -1.019913
3.37686 8.76389 9.48551 1.150881 0.225418 -0.187419
5.08900 7.13453 9.59981 -2.087385 1.936022 -1.287090
2.74756 6.60311 8.08768 1.348433 1.266390 0.282752
4.82835 0.50548 5.39529 0.586396 0.949838 0.176915
7.29771 4.39366 1.36871 0.778888 -0.405416 0.202282
8.91179 2.67152 1.43048 -0.904395 1.745108 -1.631142
6.65423 2.08350 0.05433 0.227681 1.122836 0.379290
4.96816 0.81566 2.71484 0.869685 0.719066 0.866590
7.31319 4.34855 4.10761 0.473416 0.640268 0.955484
8.90346 2.74602 4.18654 0.443056 -0.298753 0.465542
6.66231 2.23563 2.75205 -0.204996 0.040894 0.052436
4.87924 0.58136 0.11270 -1.554284 -1.534195 -0.363359
7.35109 4.42565 6.69580 0.845024 -0.152720 1.130751
8.87269 2.70993 6.79969 1.097285 1.448471 -0.843383
6.72728 2.11806 5.39676 -0.923385 0.421834 -0.470555
5.04766 0.87749 8.05658 0.411382 0.181121 0.161860
7.47110 4.45622 9.50186 -0.150169 -0.182595 -1.315545
9.03948 2.81468 9.51470 -1.089207 0.726110 -1.482244
6.81850 2.23840 8.10833 -2.297799 -1.148619 0.364365
5.22621 4.90929 5.34310 0.906836 1.092067 0.757471
6.96618 0.04926 1.43951 -0.799127 0.055494 -0.938625
9.28225 7.08388 1.41188 0.456466 -0.117568 -1.978622
7.02009 6.60038 0.11064 0.242514 -1.280120 -1.178146
5.42117 5.22127 2.76666 1.121816 0.875850 -1.280616
7.71128 8.81859 4.17718 -0.323360 -0.096019 -0.209984
9.31317 7.11096 4.30435 -0.610512 -0.208177 -1.049701
7.10847 6.61715 2.76425 -0.545958 -0.600561 0.362938
5.20341 4.93435 0.04603 -0.091866 -0.757546 0.671531
7.76341 8.82601 6.74501 -0.266935 0.084339 -0.060847
9.35900 7.16953 6.66774 0.426622 -1.284466 0.625921
6.97023 6.59304 5.38270 0.855514 -0.261380 0.525846
5.42776 5.30779 8.08502 2.654841 1.688340 0.006744
7.80472 8.82260 9.47405 0.149473 0.111337 -0.220651
9.40693 7.16980 9.51150 -0.275786 0.246775 -0.029729
7.22801 6.64500 8.06426 -0.953002 -0.990958 0.227500
9.14423 4.41440 2.75836 0.107577 0.195827 0.004099
0.56061 4.52404 7.87393 -0.631032 -1.293618 0.075051
9.36835 8.62981 2.75766 0.349475 0.004845 0.563752
9.61754 8.66001 7.78887 -0.174646 -0.011209 0.938008
4.80215 4.30507 2.72784 -0.215565 -0.242188 0.178443
4.69757 4.26537 8.03764 -0.069425 -0.444539 0.286105
5.15488 8.75530 2.75707 1.014056 0.577183 0.009957
5.33864 8.71887 8.02966 0.164172 -0.055637 0.246232
-----------------------------------------------------------------------------------
total drift: -0.002393 -0.012326 0.055334
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -732.7837273026 eV
energy without entropy= -732.7107721814 energy(sigma->0) = -732.75940893
d Force =-0.8751866E-01[-0.397E+00, 0.222E+00] d Energy =-0.6248356E-01-0.250E-01
d Force =-0.7784250E+01[-0.115E+02,-0.410E+01] d Ewald =-0.1044073E+02 0.266E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 5136 0
maximum distance moved by ions : 0.85E-02
--------------------------------------- Ionic step 8 -------------------------------------------
--------------------------------------------
Iteration 8( 1) number of electron 519.9999979 magnetization
--------------------------------------------
Iteration 8( 2) number of electron 519.9999980 magnetization
--------------------------------------------
Iteration 8( 3) number of electron 519.9999977 magnetization
--------------------------------------------
Iteration 8( 4) number of electron 519.9999982 magnetization
--------------------------------------------
Iteration 8( 5) number of electron 519.9999979 magnetization
--------------------------------------------
Iteration 8( 6) number of electron 519.9999982 magnetization
--------------------------------------------
Iteration 8( 7) number of electron 519.9999979 magnetization
--------------------------------------------
Iteration 8( 8) number of electron 519.9999980 magnetization
--------------------------------------------
Iteration 8( 9) number of electron 519.9999980 magnetization
--------------------------------------------
Iteration 8( 10) number of electron 519.9999980 magnetization
--------------------------------------------
Iteration 8( 11) number of electron 519.9999980 magnetization
--------------------------------------------
Iteration 8( 12) number of electron 519.9999980 magnetization
--------------------------------------------
Iteration 8( 13) number of electron 519.9999980 magnetization
--------------------------------------------
Iteration 8( 14) number of electron 519.9999980 magnetization
--------------------------------------------
Iteration 8( 15) number of electron 519.9999980 magnetization
--------------------------------------------
Iteration 8( 16) number of electron 519.9999980 magnetization
--------------------------------------------
Iteration 8( 17) number of electron 519.9999980 magnetization
--------------------------------------------
Iteration 8( 18) number of electron 519.9999980 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 33.3036717 47.2065462 32.6498908 41.9123577 -6.3408420 -2.0675796
in kB 64.6746758 91.6736179 63.4050542 81.3924716 -12.3137144 -4.0151741
external PRESSURE = 73.2511160 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.12 kB
total pressure = 80.37 kB
Total+kin. 71.579 96.708 72.825 81.669 -11.136 -5.160
energy-cutoff : 400.00
volume of cell : 825.03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.91663 3.69627 0.10081 -0.439110 1.012208 0.963038
1.39902 1.35822 1.30639 -0.034120 0.260410 1.636081
3.61386 3.29591 2.82414 -1.263053 1.295120 -0.859823
1.41303 1.50239 4.10365 0.219993 -1.411080 -1.163866
3.97269 3.78748 5.38419 -1.092342 0.410274 3.141384
1.42558 1.46041 6.69585 0.373075 -1.227359 0.322398
3.65852 3.36222 8.20183 -1.206144 0.059463 -2.769315
1.39674 1.50014 9.34256 1.882647 -0.506174 2.890489
4.39394 8.16932 0.11811 0.567202 -0.604488 -0.079042
1.81787 5.79550 1.35689 0.319031 0.979504 0.559347
3.96409 7.74268 2.80796 -2.523011 -2.050368 -0.546989
1.81093 5.79627 4.20078 0.101629 0.678430 -1.594907
4.35944 8.17844 5.44376 -0.276315 -0.247662 0.037558
1.88046 5.94523 6.69055 0.652472 -1.505440 0.338901
4.02587 7.76246 8.15900 -0.969620 -0.810272 -0.536502
1.94429 5.82056 9.48376 -1.080208 0.436838 0.138351
8.34648 3.77744 0.14917 1.071685 -0.201141 0.479131
5.77255 1.46315 1.35188 1.405803 -0.859489 -0.400707
7.93964 3.30000 2.83226 -0.238334 0.570296 -1.376459
5.81965 1.48759 4.08318 0.234727 -1.581413 1.566847
8.36760 3.80205 5.47061 -0.608848 -0.007336 -0.837376
5.81057 1.44262 6.60340 -0.490807 -0.132166 1.635435
7.97348 3.32158 8.17276 -0.285982 1.277398 0.062010
5.83044 1.44437 9.47723 1.459703 0.000733 -0.394128
8.76219 8.23419 0.15812 -0.212221 -1.589837 -0.042982
6.26860 5.84388 1.34947 -1.564325 -0.695306 1.728850
8.31885 7.71216 2.83099 2.042920 1.455234 -0.181440
6.20331 5.84812 4.12855 -0.927914 -1.392192 -0.711144
8.72247 8.23666 5.45701 0.921555 -0.200044 -0.400299
6.24257 5.85480 6.69653 -0.734889 -0.128158 1.290090
8.42620 7.73975 8.16959 0.001581 0.843970 0.096365
6.22714 5.81936 9.47462 0.909491 0.717436 -0.181876
0.47277 0.53344 5.48436 -0.019066 0.833058 -0.805413
2.87783 4.37211 1.36728 1.245709 -0.475390 -0.011607
4.52178 2.70334 1.38989 0.113227 -0.078071 -1.076785
2.18019 2.10381 0.05108 0.616119 -0.124325 -0.611609
0.68615 0.88934 2.71916 0.660547 -0.086120 0.635395
2.93147 4.34740 4.12605 0.041615 0.333134 0.457108
4.49362 2.64812 4.22830 0.791846 -0.223615 -0.953912
2.38506 2.25247 2.76646 -0.544834 -0.580694 0.044338
0.42319 0.56913 0.03704 -0.041214 -0.521361 0.288026
2.94824 4.42594 6.74024 -0.117276 0.326533 -1.333631
4.54744 2.75411 6.66687 0.826669 -1.475688 -0.805319
2.24500 2.13167 5.43257 -0.380865 0.514458 -0.433439
0.66958 0.78779 8.05739 0.418138 0.733500 -0.060711
2.94434 4.35068 9.48184 0.379834 0.405459 0.726153
4.55540 2.67245 9.54795 -0.160280 0.108306 0.472754
2.37788 2.24330 8.05459 -0.286004 -0.139975 0.476148
0.83411 4.94645 5.39657 -0.067332 -0.525594 0.965308
3.43612 8.77183 1.39203 -0.498990 0.498840 0.402966
5.00092 7.14281 1.43514 -0.636723 0.922585 -0.237135
2.61934 6.57142 0.05338 0.611798 -0.545133 1.034641
1.00798 5.30605 2.80195 -0.358701 -1.408467 -0.617958
3.38135 8.83217 4.09077 0.932089 -0.592479 0.563608
4.88163 7.06163 4.14064 0.083999 1.827155 0.271796
2.76717 6.57532 2.77772 -0.408058 0.284161 -0.452024
0.90001 4.91248 0.07748 -1.467708 -0.418548 0.571284
3.41635 8.80504 6.78928 0.082944 -0.100409 -0.679199
4.98095 7.13759 6.71487 -0.573939 0.424431 -0.345987
2.71149 6.55934 5.36223 -0.003258 0.202582 1.359357
1.10371 5.26601 8.10169 -1.425383 -1.170203 -1.128278
3.39615 8.75878 9.47935 0.977588 0.443656 -0.006607
5.09696 7.13655 9.58756 -2.124975 2.125148 -1.118375
2.74732 6.60847 8.07955 1.496408 1.229413 0.531834
4.81491 0.51096 5.41244 0.702187 0.765572 -0.146883
7.29598 4.39317 1.37387 1.022800 -0.456408 0.029659
8.90985 2.67678 1.43159 -0.912706 1.824112 -1.496995
6.64978 2.08317 0.06258 0.298148 1.128191 0.039540
4.96334 0.81397 2.71413 1.163371 1.043340 0.945766
7.31369 4.33915 4.08709 0.520804 0.840065 1.365803
8.90289 2.75235 4.16035 0.611092 -0.328458 0.979016
6.64148 2.23848 2.73999 0.130096 0.090958 0.284460
4.88646 0.59289 0.12846 -1.812980 -1.995896 -0.754772
7.35072 4.43205 6.69228 0.690626 -0.200648 0.886897
8.86956 2.70472 6.81947 1.119382 1.472859 -1.789556
6.72404 2.11537 5.40895 -0.737005 0.501258 -1.067285
5.06010 0.87797 8.05432 0.367760 0.367130 0.276522
7.49544 4.45756 9.49727 -0.666588 0.021916 -1.050305
9.04614 2.81600 9.49076 -1.134450 0.713039 -0.892903
6.82794 2.23215 8.09941 -2.714693 -1.265722 0.608584
5.22294 4.90920 5.36299 1.082973 1.174248 0.390890
6.97016 0.06570 1.44821 -0.726252 -0.232375 -0.994695
9.28027 7.08018 1.41517 0.310224 0.143692 -2.038232
7.01496 6.60828 0.10930 0.277034 -1.328625 -1.092808
5.41953 5.21370 2.76709 1.454300 1.137508 -1.145081
7.72522 8.81372 4.17152 -1.026900 0.436263 0.057011
9.31325 7.10049 4.30477 -0.589071 -0.142800 -0.712953
7.09517 6.61317 2.76314 0.185597 0.004213 0.415923
5.19481 4.94222 0.06566 0.091414 -0.729220 0.259900
7.76628 8.84003 6.75634 -0.274453 -0.057377 -0.483910
9.36192 7.16547 6.66815 0.324628 -1.010403 0.353325
6.95382 6.61144 5.38520 0.890814 -0.525380 0.386493
5.43054 5.31737 8.09043 2.776761 1.813363 -0.012097
7.81657 8.81412 9.46542 -0.116517 0.445375 0.143438
9.41727 7.16603 9.48957 -0.250385 0.392176 0.535863
7.24129 6.64926 8.05998 -1.269108 -1.129251 0.235428
9.15886 4.45303 2.70749 -0.015782 -0.015355 0.194292
0.53434 4.46315 7.86409 0.488540 0.282067 0.526304
9.37141 8.63643 2.84025 -0.023406 -0.492610 0.202854
9.59562 8.65059 7.77481 -0.122094 -0.032764 0.877890
4.74836 4.30951 2.70712 -0.254853 -0.268760 0.250802
4.69895 4.28676 8.04848 -0.491284 -0.956713 0.283338
5.20399 8.81257 2.76138 0.339915 -0.449116 -0.005867
5.33363 8.78935 7.99798 -0.097701 -0.591052 0.255642
-----------------------------------------------------------------------------------
total drift: -0.007570 -0.017851 0.033443
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -732.6833076983 eV
energy without entropy= -732.6142842081 energy(sigma->0) = -732.66029987
d Force =-0.1241522E+00[-0.520E+00, 0.272E+00] d Energy =-0.1004196E+00-0.237E-01
d Force =-0.6635152E+01[-0.108E+02,-0.250E+01] d Ewald =-0.9272781E+01 0.264E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 5778 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 9 -------------------------------------------
--------------------------------------------
Iteration 9( 1) number of electron 520.0000074 magnetization
--------------------------------------------
Iteration 9( 2) number of electron 520.0000073 magnetization
--------------------------------------------
Iteration 9( 3) number of electron 520.0000070 magnetization
--------------------------------------------
Iteration 9( 4) number of electron 520.0000073 magnetization
--------------------------------------------
Iteration 9( 5) number of electron 520.0000072 magnetization
--------------------------------------------
Iteration 9( 6) number of electron 520.0000074 magnetization
--------------------------------------------
Iteration 9( 7) number of electron 520.0000073 magnetization
--------------------------------------------
Iteration 9( 8) number of electron 520.0000073 magnetization
--------------------------------------------
Iteration 9( 9) number of electron 520.0000073 magnetization
--------------------------------------------
Iteration 9( 10) number of electron 520.0000073 magnetization
--------------------------------------------
Iteration 9( 11) number of electron 520.0000073 magnetization
--------------------------------------------
Iteration 9( 12) number of electron 520.0000073 magnetization
--------------------------------------------
Iteration 9( 13) number of electron 520.0000073 magnetization
--------------------------------------------
Iteration 9( 14) number of electron 520.0000073 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 36.5077170 50.1975704 30.9019080 43.7759079 -7.3503668 -2.9842887
in kB 70.8713838 97.4471036 59.9889876 84.9809143 -14.2690562 -5.7933140
external PRESSURE = 76.1024917 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.97 kB
total pressure = 83.07 kB
Total+kin. 77.365 102.290 69.551 85.632 -12.590 -7.126
energy-cutoff : 400.00
volume of cell : 825.32
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.91872 3.69976 0.09358 -0.409619 0.822568 1.122408
1.38711 1.35517 1.31303 0.378135 0.600712 1.046019
3.60918 3.29358 2.80793 -0.620361 1.714286 -0.735546
1.41264 1.51154 4.10632 0.241351 -1.440608 -1.820288
3.97752 3.78834 5.38705 -1.002735 0.122061 2.727387
1.40697 1.45615 6.68982 0.650482 -0.976970 0.555543
3.65775 3.37053 8.19056 -1.252582 -0.078073 -2.514784
1.40238 1.51363 9.33334 1.774672 -0.713894 2.679680
4.40146 8.16324 0.11328 0.541620 -0.494640 0.025717
1.80763 5.79313 1.36443 0.594610 0.946874 0.302970
3.95352 7.74133 2.80794 -2.524231 -2.343949 -0.779250
1.80668 5.79841 4.20009 0.087594 0.538929 -1.222529
4.35852 8.18085 5.44178 -0.223378 -0.366441 0.208522
1.89500 5.94940 6.69523 0.136645 -1.693600 0.412530
4.02242 7.75823 8.15558 -0.834396 -0.944610 -0.648478
1.94941 5.83019 9.48606 -1.348238 0.040718 -0.122231
8.35823 3.77616 0.14431 0.875394 0.068415 0.492336
5.77056 1.46290 1.34777 1.342747 -0.673396 -0.367813
7.93800 3.30015 2.83764 -0.782101 0.176200 -2.081637
5.82497 1.48672 4.07854 0.161857 -1.409899 1.764831
8.36648 3.80965 5.46514 -0.519276 0.107846 -0.532086
5.80585 1.44623 6.59425 -0.443396 -0.135884 1.924141
7.97400 3.32796 8.16822 -0.636034 1.243865 -0.003961
5.83567 1.44841 9.47345 1.496694 0.283311 -0.005613
8.76649 8.23357 0.16220 -0.186811 -1.466798 -0.203128
6.26825 5.84730 1.35854 -1.451696 -0.945265 1.418423
8.32304 7.71990 2.82740 1.775257 1.051964 -0.312679
6.20407 5.85286 4.12713 -1.010158 -1.468070 -0.678501
8.72750 8.24799 5.45272 0.927454 -0.681897 -0.001737
6.24111 5.85370 6.70631 -0.591250 -0.019168 1.259290
8.42935 7.74694 8.17342 -0.111901 0.424676 -0.265878
6.22986 5.81962 9.47257 1.009273 0.680594 -0.073872
0.47845 0.53882 5.50929 -0.226862 0.618367 -1.476842
2.87347 4.36856 1.36206 1.150278 -0.387582 0.049588
4.52241 2.69467 1.39357 -0.002117 -0.007876 -1.248709
2.17348 2.11344 0.05265 0.508073 -0.396043 -0.491197
0.68937 0.88887 2.70698 0.783354 0.091320 1.224946
2.92989 4.33289 4.11727 -0.241104 0.705215 0.829920
4.49225 2.63181 4.20680 0.778508 0.039903 -0.391289
2.39828 2.26330 2.76781 -1.342931 -1.268138 0.108102
0.43155 0.57360 0.04223 -0.237415 -0.734195 0.077859
2.95166 4.42848 6.73690 -0.191872 0.256278 -1.410464
4.55303 2.73807 6.66334 0.612106 -1.298434 -1.059475
2.23467 2.13102 5.43690 -0.260368 0.508275 -0.506298
0.67073 0.77601 8.03574 0.766271 1.147429 0.885142
2.93816 4.34132 9.48530 0.128579 0.791931 0.751877
4.54666 2.66738 9.54613 0.046493 -0.138600 0.683837
2.38504 2.24122 8.05479 -0.444325 -0.226759 0.292342
0.81983 4.96086 5.41423 0.123586 -0.726750 0.563662
3.44931 8.77645 1.39908 -0.257686 0.308910 0.468290
5.01173 7.13950 1.43807 -0.926285 1.424732 0.039928
2.60945 6.58018 0.06252 0.790083 -0.487234 0.961144
0.98577 5.30453 2.80520 -0.008990 -1.205307 -0.637964
3.39493 8.82655 4.07542 0.889309 -0.396723 0.604662
4.88152 7.05664 4.13230 -0.068006 2.284509 0.054912
2.76752 6.57135 2.76721 -0.637433 0.130575 -0.290729
0.89729 4.92703 0.10346 -1.556784 -0.617513 0.126372
3.41221 8.79782 6.79623 0.260717 -0.000219 -0.839127
4.97150 7.13569 6.70208 -0.519917 0.577163 0.116417
2.71946 6.55793 5.36418 -0.050238 0.199268 1.081655
1.09367 5.25899 8.09481 -1.134609 -1.167530 -0.860221
3.42106 8.75870 9.46873 0.762111 0.597238 0.078942
5.09552 7.13598 9.57661 -2.127880 2.289625 -1.069506
2.75224 6.61600 8.07344 1.333429 0.968458 0.762661
4.80845 0.51563 5.43046 0.655760 0.508228 -0.455896
7.29711 4.39490 1.37197 1.194016 -0.491072 0.049525
8.91346 2.69166 1.42855 -0.919174 1.716286 -1.304333
6.64906 2.08788 0.07144 0.365513 1.048837 -0.402086
4.96015 0.80589 2.72163 2.159039 2.510071 0.687754
7.32314 4.33130 4.06510 0.356683 1.097123 1.844714
8.90743 2.75834 4.14062 0.678323 -0.361534 1.293836
6.61689 2.23641 2.72619 0.739481 0.370920 0.565592
4.88975 0.59276 0.13747 -1.768268 -2.150176 -1.026153
7.35358 4.43880 6.69180 0.593290 -0.261493 0.703652
8.85907 2.70950 6.82183 1.304121 1.274651 -2.145447
6.71673 2.10930 5.40993 -0.398809 0.713993 -1.490910
5.07068 0.88439 8.05856 0.338896 0.446153 0.172449
7.51151 4.46092 9.49178 -0.796049 0.007800 -0.856999
9.05837 2.82418 9.46476 -1.205920 0.661463 -0.453739
6.82562 2.22654 8.09001 -2.459709 -0.943129 0.822757
5.22142 4.91862 5.38413 1.161176 1.042637 0.046653
6.97354 0.08207 1.45522 -0.526383 -0.562621 -1.018018
9.28119 7.08306 1.41696 0.159016 0.365164 -1.933788
7.01356 6.61745 0.09858 0.164541 -1.464012 -0.676460
5.42120 5.20713 2.77012 1.729027 1.374913 -0.963060
7.74148 8.80977 4.16144 -1.745262 0.883015 0.464774
9.31794 7.09456 4.29525 -0.530997 -0.282305 -0.147306
7.08650 6.60821 2.76559 0.788940 0.542852 0.366437
5.19226 4.94726 0.09194 0.217128 -0.622466 -0.180941
7.76464 8.85249 6.76106 -0.142718 -0.170422 -0.744505
9.36717 7.16623 6.67122 0.288402 -0.705060 0.200852
6.94524 6.62937 5.38701 0.834089 -0.828506 0.306360
5.44707 5.33029 8.10195 2.632174 1.793507 -0.221429
7.82973 8.81031 9.45007 -0.318105 0.771421 0.698329
9.42890 7.16611 9.47629 -0.220815 0.405612 0.857187
7.24526 6.65855 8.05587 -1.115254 -0.988883 0.251978
9.15803 4.48075 2.67874 -0.066901 -0.186065 0.245219
0.53075 4.42602 7.85448 0.804895 0.711025 0.575966
9.35889 8.61193 2.94712 0.249164 -0.309109 -0.383528
9.58250 8.65824 7.80622 -0.080646 -0.061740 0.659893
4.70210 4.31285 2.74020 -0.302109 -0.326528 0.108072
4.68187 4.25698 8.06683 -0.280425 -0.794375 0.223249
4.44420 0.04254 2.74926 -0.867550 -2.459534 0.022793
5.34130 8.85628 7.96760 -0.423534 -1.147196 0.196990
-----------------------------------------------------------------------------------
total drift: -0.011258 -0.020407 0.010653
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -732.6058520902 eV
energy without entropy= -732.5219751819 energy(sigma->0) = -732.57789312
d Force =-0.1202747E+00[-0.487E+00, 0.246E+00] d Energy =-0.7745561E-01-0.428E-01
d Force =-0.1070155E+02[-0.142E+02,-0.722E+01] d Ewald =-0.1404583E+02 0.334E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 6420 0
maximum distance moved by ions : 0.82E-02
--------------------------------------- Ionic step 10 -------------------------------------------
--------------------------------------------
Iteration 10( 1) number of electron 520.0000028 magnetization
--------------------------------------------
Iteration 10( 2) number of electron 520.0000022 magnetization
--------------------------------------------
Iteration 10( 3) number of electron 520.0000025 magnetization
--------------------------------------------
Iteration 10( 4) number of electron 520.0000025 magnetization
--------------------------------------------
Iteration 10( 5) number of electron 520.0000028 magnetization
--------------------------------------------
Iteration 10( 6) number of electron 520.0000025 magnetization
--------------------------------------------
Iteration 10( 7) number of electron 520.0000025 magnetization
--------------------------------------------
Iteration 10( 8) number of electron 520.0000027 magnetization
--------------------------------------------
Iteration 10( 9) number of electron 520.0000026 magnetization
--------------------------------------------
Iteration 10( 10) number of electron 520.0000026 magnetization
--------------------------------------------
Iteration 10( 11) number of electron 520.0000026 magnetization
--------------------------------------------
Iteration 10( 12) number of electron 520.0000026 magnetization
--------------------------------------------
Iteration 10( 13) number of electron 520.0000026 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 39.0478763 50.3601895 29.8693436 43.8291713 -7.9842099 -3.7442992
in kB 75.7763661 97.7290575 57.9644920 85.0549541 -15.4941695 -7.2661925
external PRESSURE = 77.1566385 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.09 kB
total pressure = 84.25 kB
Total+kin. 82.486 103.178 67.089 85.198 -13.654 -8.630
energy-cutoff : 400.00
volume of cell : 825.61
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.91667 3.70352 0.08677 -0.168690 0.464982 1.318686
1.37583 1.34753 1.31831 1.131175 0.942864 0.291833
3.60590 3.29330 2.79630 -0.000458 1.649683 -0.751560
1.41541 1.52517 4.10673 0.505612 -1.540839 -2.280974
3.97911 3.79015 5.39516 -0.810211 -0.285493 2.013237
1.39269 1.44780 6.68387 1.288461 -0.615111 0.488028
3.66269 3.37398 8.17786 -1.893274 -0.825761 -2.137598
1.41232 1.52252 9.32585 1.869143 -0.890896 2.654714
4.41171 8.16075 0.11030 0.432864 -0.383070 0.312786
1.80350 5.78908 1.37026 0.949952 1.065793 0.096095
3.93955 7.73938 2.80989 -2.010571 -1.992012 -0.960444
1.80291 5.80136 4.19638 0.131062 0.455419 -0.805203
4.35691 8.18334 5.43958 -0.101706 -0.344074 0.223991
1.90888 5.94766 6.70197 -0.231208 -1.517799 0.159507
4.01637 7.75242 8.15367 -0.318257 -0.652975 -0.756845
1.95564 5.83353 9.49163 -1.431282 -0.039486 -0.186437
8.36739 3.77525 0.14215 0.558046 0.296189 0.476159
5.76981 1.46130 1.34092 0.981095 -0.620491 0.215552
7.94059 3.30096 2.84036 -1.534607 -0.318753 -2.623908
5.82928 1.48138 4.07832 -0.017057 -1.364852 1.385406
8.36191 3.82324 5.46036 -0.432878 -0.018361 -0.466901
5.79927 1.45144 6.59021 -0.227346 -0.232439 1.986940
7.98005 3.33215 8.16324 -1.485735 0.813390 -0.139300
5.84377 1.44936 9.47109 1.210814 0.478821 0.149850
8.77011 8.23026 0.16021 -0.203951 -1.302234 -0.117982
6.26360 5.84681 1.37036 -1.284173 -0.829609 0.876803
8.33107 7.73041 2.82225 1.387155 0.862835 -0.360964
6.20213 5.85456 4.12687 -1.078165 -1.227475 -0.634992
8.73558 8.25779 5.45066 0.812668 -0.959505 0.200798
6.23838 5.85308 6.71716 -0.438672 0.372368 0.922393
8.42616 7.76087 8.17928 -0.203168 -0.135046 -0.858035
6.23177 5.82358 9.46999 1.052652 0.842970 0.231817
0.48557 0.54962 5.54243 -0.711815 0.181498 -2.363355
2.87861 4.35619 1.36248 0.769662 0.014195 0.050202
4.51790 2.68332 1.39209 -0.091405 0.248726 -1.280090
2.16753 2.12098 0.05340 0.340738 -0.561848 -0.460313
0.70167 0.89724 2.69552 0.365876 -0.117183 1.950068
2.93347 4.32468 4.10470 -0.582749 1.013146 1.270684
4.49928 2.61581 4.18326 0.515815 0.523725 0.254253
2.40867 2.27224 2.76501 -1.990678 -1.726459 0.256546
0.43596 0.58184 0.04935 -0.512483 -0.980043 -0.265189
2.95468 4.42925 6.73030 -0.288545 0.205288 -1.231557
4.55962 2.72030 6.65960 0.281986 -0.846266 -1.191765
2.22316 2.13663 5.44088 -0.085244 0.575112 -0.522554
0.67667 0.77134 8.01264 1.001637 1.396647 1.912867
2.92683 4.33091 9.48946 -0.019536 1.107197 0.535601
4.53951 2.66564 9.53882 0.195583 -0.273495 0.927553
2.39893 2.23491 8.05424 -0.691827 -0.251298 0.161363
0.80277 4.97551 5.42849 0.358639 -0.914289 0.302028
3.45405 8.78552 1.40551 -0.163547 0.031967 0.219964
5.02248 7.13755 1.43728 -1.209610 1.558390 -0.011967
2.60482 6.59054 0.06870 0.816645 -0.658032 0.948861
0.96775 5.30449 2.80609 0.276697 -1.023276 -0.734911
3.40762 8.82244 4.06699 0.492551 -0.109744 0.874175
4.88490 7.05931 4.12819 -0.218419 2.213736 0.093192
2.76031 6.57336 2.75883 -0.833554 -0.134384 -0.157848
0.89175 4.94113 0.12448 -1.555904 -0.850285 -0.249911
3.40705 8.79269 6.79551 0.252536 0.081746 -0.872873
4.95715 7.13789 6.69424 -0.366857 0.367065 0.349005
2.72194 6.55327 5.36702 -0.099771 0.158257 0.871150
1.08021 5.24991 8.08599 -0.329399 -0.298605 -0.295210
3.44504 8.75396 9.46145 0.315697 0.900301 0.138979
5.09241 7.14245 9.56453 -1.991016 2.110934 -0.955101
2.75442 6.62511 8.07570 0.937758 0.430003 0.804667
4.80267 0.52059 5.45453 0.658502 0.335365 -0.733226
7.29796 4.39597 1.37122 1.378654 -0.468362 0.032012
8.91339 2.70804 1.42368 -0.800250 1.581173 -1.122071
6.64720 2.09995 0.07991 0.398906 0.869394 -0.911839
4.97062 0.79993 2.73121 0.651642 0.452754 0.475186
7.33272 4.32583 4.05098 0.275936 1.318293 2.147242
8.91587 2.76386 4.11783 0.713366 -0.251784 1.636311
6.59688 2.23378 2.71151 1.574677 0.889372 0.860776
4.88315 0.58985 0.14751 -1.429266 -2.042112 -1.385446
7.35460 4.44384 6.69571 0.715047 -0.391058 0.682430
8.85419 2.71154 6.81807 1.332878 1.528204 -2.038402
6.71961 2.10583 5.40011 -0.348563 0.769213 -1.320368
5.07919 0.89435 8.06315 -0.209635 -0.413495 -0.004451
7.52642 4.46377 9.48328 -0.732447 -0.058393 -0.773100
9.06368 2.82900 9.43714 -1.068752 0.684529 -0.159791
6.82511 2.21888 8.08226 -1.952563 -0.431235 0.980165
5.21792 4.92556 5.39982 1.258529 0.912005 -0.137538
6.97376 0.09954 1.45928 -0.089938 -1.036654 -1.156771
9.28600 7.08787 1.41517 0.003377 0.535811 -1.793362
7.01420 6.62515 0.08343 0.050891 -1.666395 -0.178577
5.42913 5.20296 2.76838 1.651590 1.241177 -0.679779
7.74724 8.80928 4.15216 -1.890924 0.982321 0.864862
9.31917 7.08483 4.28523 -0.479507 -0.280367 0.291302
7.07885 6.60425 2.76767 1.423372 1.021546 0.295710
5.18566 4.95301 0.11288 0.364213 -0.578479 -0.606825
6.95494 0.05869 6.75746 0.012375 -0.287670 -0.846639
9.37339 7.17146 6.67550 0.326107 -0.435744 0.296895
6.93901 6.64724 5.38638 0.726349 -1.221888 0.402155
5.47387 5.34696 8.11001 1.823465 1.145799 -0.366032
7.83836 8.80874 9.43755 -0.457193 1.019339 1.274864
9.44427 7.16572 9.46601 -0.327301 0.464428 0.981163
7.24883 6.66069 8.05001 -0.712870 -0.622062 0.320202
9.17255 4.50726 2.63155 -0.239945 -0.487141 0.312714
0.55771 4.43273 7.87170 0.559882 0.072070 0.223129
9.36591 8.59612 3.02106 0.411293 -0.143147 -0.802948
9.56786 8.70703 7.87022 -0.228931 -0.306257 0.389142
4.65242 4.32525 2.78576 -0.071747 -0.160641 -0.098284
4.66410 4.20908 8.07952 0.717961 0.277291 0.091671
5.27323 8.78564 2.74552 0.523418 -0.716901 -0.055793
5.33062 8.86237 7.93164 -0.135110 -0.635601 0.343987
-----------------------------------------------------------------------------------
total drift: -0.003761 -0.013543 -0.017359
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -732.6760360589 eV
energy without entropy= -732.5652988311 energy(sigma->0) = -732.63912365
d Force = 0.3377671E-01[-0.390E+00, 0.457E+00] d Energy = 0.7018397E-01-0.364E-01
d Force =-0.1019711E+02[-0.133E+02,-0.706E+01] d Ewald =-0.1344322E+02 0.325E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 7062 0
maximum distance moved by ions : 0.99E-02
--------------------------------------- Ionic step 11 -------------------------------------------
RANDOM_SEED = 569612804 7704 0
--------------------------------------- Ionic step 12 -------------------------------------------
RANDOM_SEED = 569612804 8346 0
--------------------------------------- Ionic step 13 -------------------------------------------
--------------------------------------------
Iteration 13( 1) number of electron 520.0000026 magnetization
--------------------------------------------
Iteration 13( 2) number of electron 520.0000026 magnetization
--------------------------------------------
Iteration 13( 3) number of electron 520.0000026 magnetization
--------------------------------------------
Iteration 13( 4) number of electron 519.9999891 magnetization
--------------------------------------------
Iteration 13( 5) number of electron 519.9999899 magnetization
--------------------------------------------
Iteration 13( 6) number of electron 519.9999893 magnetization
--------------------------------------------
Iteration 13( 7) number of electron 519.9999893 magnetization
--------------------------------------------
Iteration 13( 8) number of electron 519.9999893 magnetization
--------------------------------------------
Iteration 13( 9) number of electron 519.9999894 magnetization
--------------------------------------------
Iteration 13( 10) number of electron 519.9999894 magnetization
--------------------------------------------
Iteration 13( 11) number of electron 519.9999894 magnetization
--------------------------------------------
Iteration 13( 12) number of electron 519.9999893 magnetization
--------------------------------------------
Iteration 13( 13) number of electron 519.9999894 magnetization
--------------------------------------------
Iteration 13( 14) number of electron 519.9999894 magnetization
--------------------------------------------
Iteration 13( 15) number of electron 519.9999894 magnetization
--------------------------------------------
Iteration 13( 16) number of electron 519.9999894 magnetization
--------------------------------------------
Iteration 13( 17) number of electron 519.9999894 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 43.2433127 54.0636681 30.3809191 45.8674237 -8.1319245 -4.0592770
in kB 83.7890336 104.7547522 58.8666246 88.8735590 -15.7565657 -7.8653293
external PRESSURE = 82.4701368 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 5.75 kB
total pressure = 88.22 kB
Total+kin. 90.679 109.286 64.681 89.663 -15.111 -7.925
energy-cutoff : 400.00
volume of cell : 826.88
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.92260 3.71797 0.07884 -0.228893 -0.481679 1.356258
1.34484 1.32834 1.33949 3.009247 2.070097 -2.712295
3.59082 3.30958 2.76156 1.262420 1.521223 -0.519426
1.43038 1.54620 4.10161 0.699344 -1.253033 -2.272854
3.98261 3.78610 5.40421 -0.225914 -0.698151 0.280459
1.36544 1.42768 6.67612 1.637810 -0.205680 1.258425
3.67303 3.36652 8.12516 -2.399933 -1.619623 -0.787645
1.43938 1.54065 9.31306 1.542751 -1.009840 2.414926
4.41611 8.16631 0.11779 0.117886 0.153009 -0.092193
1.82527 5.78178 1.36928 0.275364 0.971295 0.454318
3.90490 7.72107 2.78355 -0.714858 -0.511906 -0.655862
1.79123 5.80978 4.18851 -0.307497 0.063061 0.179334
4.35976 8.18130 5.42232 0.044704 0.155549 0.870919
1.95879 5.94527 6.70802 -2.183177 -1.050476 0.270067
4.00184 7.73129 8.14700 0.488797 0.775494 -0.782604
1.98154 5.84423 9.49987 -1.869045 0.304651 0.263840
8.41346 3.76801 0.15792 -0.781319 1.493749 -0.787194
5.78261 1.45896 1.31483 0.348772 -0.344402 1.163541
7.95155 3.29345 2.82962 -2.481347 -0.155319 -2.775271
5.85330 1.46284 4.08593 -0.345314 -0.942244 0.832385
8.33787 3.85823 5.44249 0.362041 -0.147106 -0.009758
5.78577 1.46072 6.59723 1.449502 -0.882598 1.024030
7.98604 3.35972 8.15430 -3.231417 -0.118325 -1.103182
5.86759 1.45525 9.46843 0.865834 0.733499 0.435084
8.78661 8.22634 0.14655 0.046259 -1.274602 0.065218
6.23126 5.83626 1.39716 0.353281 -0.252725 -0.384085
8.36381 7.75675 2.81022 0.911827 0.367276 -0.122342
6.17677 5.85304 4.12795 0.356570 -0.206287 -0.082927
8.76683 8.28240 5.45016 0.124806 -1.410745 0.715640
6.23202 5.87229 6.74265 0.788972 1.120496 -0.553978
8.41780 7.78924 8.19036 0.648075 -0.344604 -1.980012
6.25421 5.83860 9.47053 1.765065 1.524426 1.604939
0.47238 0.56426 5.59147 -1.088521 -0.435817 -3.994983
2.89263 4.33232 1.36409 -0.119037 0.759489 -0.128907
4.49082 2.65498 1.36313 0.163800 0.426649 -1.032177
2.16914 2.13799 0.05180 -0.434183 -0.991189 -0.337873
0.72996 0.93182 2.68430 -1.239558 -1.016642 3.847444
2.92778 4.31617 4.09354 -0.844362 1.382874 1.908708
4.51876 2.59978 4.12881 0.060017 1.284754 1.597255
2.40414 2.26716 2.76328 -1.484753 -1.219895 0.511542
0.45245 0.58663 0.05284 -0.938935 -1.131171 -0.453900
2.95783 4.43180 6.69232 0.036934 -0.091457 -0.328070
4.56206 2.64765 6.63058 -0.809260 1.298856 -0.756732
2.19698 2.14217 5.46632 0.526585 0.529142 -1.244406
0.70899 0.76786 8.00119 1.191014 2.073459 2.975911
2.89943 4.32607 9.50930 0.317060 1.513679 -0.255587
4.48884 2.64349 9.54751 0.788456 0.021612 0.334437
2.41442 2.23144 8.04474 -0.306389 0.290759 -0.015228
0.77506 5.00481 5.46443 0.704641 -1.287910 -0.201714
3.45806 8.81475 1.40631 -0.109377 -0.460778 0.394404
5.02843 7.17406 1.45108 -1.083959 1.163836 0.005112
2.62622 6.60362 0.11718 0.807300 -1.064725 -0.172532
0.94139 5.30829 2.81842 1.372804 -0.054194 -1.062960
3.42428 8.79800 4.04630 -0.034018 0.448171 1.098711
4.89962 7.07789 4.12231 -0.582031 1.903839 -0.315551
2.74392 6.57984 2.72821 -0.990875 -0.678142 0.300897
0.84752 4.96259 0.18121 -0.546549 -0.953080 -0.976106
3.37992 8.75575 6.81410 0.803574 0.441977 -1.419213
4.93728 7.15361 6.70369 0.069277 0.038481 0.742492
2.70910 6.54750 5.37508 0.640573 0.377414 -0.008855
1.05631 5.23790 8.08881 1.345135 2.407602 0.302179
3.49534 8.75445 9.44846 -0.535027 1.612223 0.162518
5.05859 7.19854 9.52270 -0.440075 0.394743 -0.503185
2.77903 6.66576 8.07837 -0.690077 -1.758102 0.891932
4.79326 0.53512 5.50665 0.244829 -0.358389 -1.418492
7.30298 4.38390 1.37221 1.314780 -0.284699 0.156747
8.94616 2.75968 1.39140 -0.587494 0.397935 -0.018317
6.65320 2.14391 0.06908 0.029042 0.174423 -1.007625
4.97953 0.81307 2.76460 -0.388317 -0.880789 -0.695845
7.36640 4.35107 4.03630 -0.123954 1.212494 2.047985
8.93883 2.79486 4.08773 0.763524 -0.355950 1.825327
6.56084 2.25170 2.69702 2.785526 1.268217 0.835970
4.87050 0.56427 0.15566 -0.506296 -1.382085 -1.600638
7.37202 4.44933 6.72684 0.467792 -0.393937 0.600452
8.87136 2.72603 6.79568 0.623361 2.055121 -1.215669
6.73494 2.10594 5.36868 -0.573855 0.794054 -0.208904
5.10049 0.90258 8.06396 -0.341653 -0.322152 0.722747
7.53443 4.47954 9.48674 -0.594033 -0.268531 -0.675700
9.04096 2.86307 9.36437 0.386203 -0.014686 1.200703
6.79050 2.19405 8.08020 -0.288443 1.336817 0.879136
5.25153 4.94979 5.44260 0.315289 0.031803 -0.495062
6.98039 0.11600 1.45611 0.120003 -1.140561 -1.353445
9.29289 7.08570 1.40226 -0.110061 0.977000 -1.484553
7.03043 6.63129 0.05162 -0.876990 -1.891456 0.802563
5.43637 5.21661 2.76005 1.760476 1.424908 -0.008929
7.72319 8.81430 4.14309 -1.188639 0.707662 1.048701
9.31755 7.06849 4.27724 -0.471993 0.323818 0.271548
7.10377 6.59456 2.76320 1.346882 1.362276 0.191821
5.16945 4.96373 0.16318 0.535896 -0.157755 -1.422767
6.95616 0.07402 6.76439 0.028155 -0.340623 -1.100938
9.40133 7.20326 6.67006 0.489852 -0.822980 0.448151
6.93451 6.69452 5.38656 0.144461 -2.133126 0.516807
5.55274 5.39756 8.13417 -1.456080 -1.333845 -0.681505
7.86146 8.82369 9.44339 -1.089310 1.146122 1.941098
9.50081 7.17040 9.48447 -0.787619 0.173460 1.078451
7.25265 6.64649 8.04457 0.624294 0.825127 0.618158
9.21687 4.57539 2.54376 -1.162655 -1.795739 0.159252
0.69583 4.39461 7.92872 0.048637 -2.295378 -0.407094
9.39768 8.60895 3.03280 0.231293 -0.207914 -0.742131
9.58524 8.69259 8.04766 -1.005700 -0.964711 0.082542
4.61566 4.41087 2.82388 -1.170546 -1.511854 -0.326075
4.66789 4.17868 8.06946 1.718199 1.392085 0.005961
5.41308 8.73811 2.72537 0.745833 -0.754456 0.004697
4.55034 0.12074 8.01702 -0.882298 -1.561268 -0.035526
-----------------------------------------------------------------------------------
total drift: -0.000812 0.001385 -0.027084
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -732.5557151219 eV
energy without entropy= -732.4403285173 energy(sigma->0) = -732.51725292
d Force =-0.2702551E+00[-0.237E+01, 0.183E+01] d Energy =-0.1203209E+00-0.150E+00
d Force =-0.3885163E+02[-0.530E+02,-0.247E+02] d Ewald =-0.5326740E+02 0.144E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 8988 0
maximum distance moved by ions : 0.16E-01
--------------------------------------- Ionic step 14 -------------------------------------------
RANDOM_SEED = 569612804 9630 0
--------------------------------------- Ionic step 15 -------------------------------------------
RANDOM_SEED = 569612804 10272 0
--------------------------------------- Ionic step 16 -------------------------------------------
--------------------------------------------
Iteration 16( 1) number of electron 519.9999894 magnetization
--------------------------------------------
Iteration 16( 2) number of electron 519.9999894 magnetization
--------------------------------------------
Iteration 16( 3) number of electron 519.9999894 magnetization
--------------------------------------------
Iteration 16( 4) number of electron 519.9999594 magnetization
--------------------------------------------
Iteration 16( 5) number of electron 519.9999601 magnetization
--------------------------------------------
Iteration 16( 6) number of electron 519.9999595 magnetization
--------------------------------------------
Iteration 16( 7) number of electron 519.9999597 magnetization
--------------------------------------------
Iteration 16( 8) number of electron 519.9999597 magnetization
--------------------------------------------
Iteration 16( 9) number of electron 519.9999597 magnetization
--------------------------------------------
Iteration 16( 10) number of electron 519.9999598 magnetization
--------------------------------------------
Iteration 16( 11) number of electron 519.9999597 magnetization
--------------------------------------------
Iteration 16( 12) number of electron 519.9999600 magnetization
--------------------------------------------
Iteration 16( 13) number of electron 519.9999596 magnetization
--------------------------------------------
Iteration 16( 14) number of electron 519.9999596 magnetization
--------------------------------------------
Iteration 16( 15) number of electron 519.9999596 magnetization
--------------------------------------------
Iteration 16( 16) number of electron 519.9999596 magnetization
--------------------------------------------
Iteration 16( 17) number of electron 519.9999596 magnetization
--------------------------------------------
Iteration 16( 18) number of electron 519.9999596 magnetization
--------------------------------------------
Iteration 16( 19) number of electron 519.9999596 magnetization
--------------------------------------------
Iteration 16( 20) number of electron 519.9999596 magnetization
--------------------------------------------
Iteration 16( 21) number of electron 519.9999596 magnetization
--------------------------------------------
Iteration 16( 22) number of electron 519.9999596 magnetization
--------------------------------------------
Iteration 16( 23) number of electron 519.9999596 magnetization
--------------------------------------------
Iteration 16( 24) number of electron 519.9999596 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 45.8159302 51.8044983 19.0529264 48.1551387 -7.3724567 -0.7239043
in kB 88.5979453 100.1785206 36.8441745 93.1214607 -14.2567119 -1.3998719
external PRESSURE = 75.2068801 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.51 kB
total pressure = 82.72 kB
Total+kin. 96.506 106.307 45.349 94.292 -13.398 -0.067
energy-cutoff : 400.00
volume of cell : 828.52
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.94050 3.71574 0.05758 -0.527491 0.355379 1.498832
1.33719 1.32937 1.33084 2.274869 1.591329 -1.179144
3.59067 3.31887 2.71633 0.456849 0.494831 0.233571
1.46111 1.54235 4.07844 0.809887 -0.400893 -0.252669
3.97822 3.78884 5.41582 -0.161796 -0.818517 -1.601723
1.33692 1.42668 6.69969 1.500980 -0.373053 0.726121
3.68251 3.33197 8.07308 -1.660673 -1.142736 0.376349
1.47665 1.55995 9.34243 0.481066 -1.588315 0.622170
4.41787 8.17782 0.12250 -0.275546 0.746833 -0.696469
1.84061 5.79257 1.37661 -0.773160 0.037925 0.160128
3.85653 7.70576 2.74531 0.119898 0.606035 0.471248
1.80612 5.82265 4.19483 -1.432157 -1.345394 -0.295013
4.37496 8.17241 5.41544 -0.319688 1.111657 0.638944
1.98786 5.93173 6.70508 -3.028343 -0.571124 0.625018
4.00852 7.73603 8.12992 -0.750419 0.731334 -0.438759
2.00436 5.86399 9.51938 -1.972663 0.369800 0.287616
8.45354 3.79428 0.16408 -1.471903 1.823396 -1.836680
5.79435 1.45666 1.30463 0.212439 0.102760 1.590945
7.91965 3.28300 2.80194 -2.051304 0.292923 -1.397657
5.85313 1.43000 4.11732 -0.844626 0.409620 0.461260
8.31113 3.87474 5.41859 1.244326 -0.102513 0.358773
5.78845 1.47054 6.62595 1.981892 -1.240427 -0.430116
7.95747 3.37880 8.15601 -2.302278 0.181343 -1.626878
5.89214 1.45744 9.48782 0.312563 0.204963 0.201799
8.80340 8.22979 0.12267 0.127488 -1.051640 0.182944
6.21494 5.83282 1.43159 1.163817 0.056912 -0.530024
8.38708 7.78963 2.79876 -0.207564 -0.709392 0.071356
6.13919 5.85409 4.13456 1.557249 -0.040764 -0.422033
8.79988 8.29322 5.47228 -0.438912 -1.474963 -0.114227
6.20828 5.90854 6.76447 1.737047 0.601405 -1.443830
8.41955 7.78635 8.16821 0.458088 0.403964 -1.314894
6.28856 5.86687 9.48762 1.276570 0.989971 1.546541
0.43634 0.57932 5.57048 -0.054633 -0.063306 -3.316989
2.93359 4.34103 1.36689 -1.368931 0.995338 -0.873954
4.48097 2.66513 1.30201 0.625142 -0.718437 0.051907
2.16801 2.12827 0.01787 -0.338927 -0.709478 0.943735
0.72588 0.94364 2.73250 -1.052359 -0.629998 1.495095
2.89820 4.34756 4.12529 -0.710766 0.978602 1.566374
4.53904 2.62718 4.11458 -0.194548 0.867522 2.284308
2.40270 2.24515 2.76681 -0.568258 -0.251902 -0.008645
0.45469 0.57747 0.05397 -0.625428 -0.690842 -0.084133
2.95874 4.43555 6.66305 0.026028 -0.045304 0.361989
4.54071 2.61252 6.61214 -0.746084 1.791265 -0.026960
2.21501 2.15295 5.48767 -0.163562 -0.450846 -1.491992
0.76674 0.77571 8.06105 0.257707 1.707396 1.911843
2.88509 4.33120 9.51504 0.607452 1.640468 -0.234103
4.45791 2.62633 9.58538 1.262422 0.028910 -1.502503
2.42666 2.23994 8.04541 0.038513 0.577606 -0.062532
0.77320 4.99405 5.48596 0.734041 -0.797459 -0.197364
3.45295 8.83544 1.44661 -0.270039 -0.296060 -0.258351
5.00915 7.23590 1.45405 -0.428827 0.258764 0.599753
2.66273 6.61265 0.14953 0.749311 -1.084167 -0.647820
0.92030 5.30761 2.81369 0.339447 -1.768006 -1.394067
3.43550 8.80242 4.06011 -0.321691 0.116936 0.315430
4.91818 7.12950 4.11763 -0.822113 1.260041 -1.021960
2.71014 6.57022 2.70477 -0.585326 -0.311166 0.871091
0.82620 4.96182 0.19599 0.497850 -0.382252 -0.866638
3.37758 8.71672 6.82118 0.887387 0.874435 -1.601596
4.96418 7.18723 6.69316 0.080775 -0.454069 1.695981
2.68708 6.54870 5.36879 1.663653 1.131132 0.302297
1.06682 5.25373 8.10255 0.232974 1.730491 0.060253
3.51575 8.77206 9.43907 -0.618837 1.948111 0.383831
5.02318 7.24642 9.48084 0.986700 -0.653488 -0.111406
2.77649 6.69212 8.09325 -0.569271 -2.175295 0.619740
4.77120 0.53744 5.49393 0.938415 0.007594 -0.854416
7.34975 4.37042 1.39865 1.036209 0.020065 0.326902
8.95496 2.77659 1.36256 -0.132295 -0.430998 1.243417
6.64189 2.18141 0.04528 0.160958 -0.060942 -0.081432
4.95747 0.82935 2.80360 -0.786611 -2.049419 -1.916680
7.39969 4.40484 4.03944 -0.238830 0.656784 1.266967
8.94075 2.82617 4.09701 0.661399 -0.332517 0.548790
6.56057 2.33956 2.73432 1.265968 -1.019948 -0.211418
4.87928 0.54384 0.14750 -0.520435 -1.120319 -1.224780
7.38961 4.44333 6.75374 0.290176 -0.400131 0.948360
8.91945 2.74560 6.75636 -0.690452 2.493870 0.418912
6.73730 2.14517 5.34806 -0.853310 0.238694 1.101380
5.11800 0.87377 8.06418 -1.331442 -1.492211 1.373552
7.52583 4.51472 9.50121 -0.254880 -0.785699 -0.894460
9.03267 2.90239 9.33708 0.803805 -0.057403 1.503971
6.76688 2.19961 8.11247 -0.029647 1.509861 0.128892
5.28731 4.95471 5.47150 -0.547160 -0.236740 -0.441582
6.98783 0.09512 1.43693 -0.778740 0.154195 -1.179683
9.27995 7.12179 1.35627 0.592165 -0.052849 -0.895250
7.01616 6.61676 0.04396 -0.936395 -1.360197 1.512983
5.46901 5.24870 2.76205 1.187461 1.398290 0.299669
7.65291 8.81987 4.14088 0.841416 -0.025731 0.851602
9.30887 7.05921 4.27479 -0.418620 1.609879 -0.004198
7.18311 6.61122 2.76894 0.174458 1.102622 -0.174334
5.18422 4.96847 0.18419 0.564670 0.161315 -1.726608
6.97486 0.07609 6.75047 -0.391214 -0.103115 -0.645573
9.42471 7.24276 6.67793 0.500418 -1.572925 0.138748
6.92815 6.67868 5.39788 0.131277 -1.845911 0.614683
5.58566 5.42309 8.15638 -2.637040 -2.090114 -0.522083
7.85899 8.85743 9.49807 -1.198307 0.515275 0.782707
0.72627 7.15802 9.55201 -0.680980 -1.173735 0.878934
7.26626 6.63654 8.06748 0.916412 1.415477 0.421543
9.16087 4.52868 2.64521 0.865932 0.807900 0.339779
0.91252 4.37208 7.84708 0.426978 -2.577024 -0.294678
9.41448 8.63215 2.83214 0.582107 0.082266 0.517011
9.56081 8.53234 8.22081 0.091155 0.688406 -0.410461
4.48847 4.30395 2.81975 0.161446 -0.249376 -0.203150
4.62047 4.23480 8.03525 1.513752 1.133055 0.222352
5.54314 8.69868 2.75413 1.226723 0.131913 0.060512
4.51987 0.09641 8.09102 0.454934 0.236113 -0.103003
-----------------------------------------------------------------------------------
total drift: 0.008187 0.003857 -0.046005
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -734.5816932761 eV
energy without entropy= -734.5372350214 energy(sigma->0) = -734.56687386
d Force = 0.1734101E+01[-0.603E+00, 0.407E+01] d Energy = 0.2025978E+01-0.292E+00
d Force =-0.4791859E+01[-0.237E+02, 0.141E+02] d Ewald =-0.2328711E+02 0.185E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 10914 0
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 17 -------------------------------------------
RANDOM_SEED = 569612804 11556 0
--------------------------------------- Ionic step 18 -------------------------------------------
--------------------------------------------
Iteration 18( 1) number of electron 519.9999596 magnetization
--------------------------------------------
Iteration 18( 2) number of electron 519.9999596 magnetization
--------------------------------------------
Iteration 18( 3) number of electron 519.9999596 magnetization
--------------------------------------------
Iteration 18( 4) number of electron 520.0000028 magnetization
--------------------------------------------
Iteration 18( 5) number of electron 520.0000027 magnetization
--------------------------------------------
Iteration 18( 6) number of electron 520.0000026 magnetization
--------------------------------------------
Iteration 18( 7) number of electron 520.0000026 magnetization
--------------------------------------------
Iteration 18( 8) number of electron 520.0000027 magnetization
--------------------------------------------
Iteration 18( 9) number of electron 520.0000027 magnetization
--------------------------------------------
Iteration 18( 10) number of electron 520.0000026 magnetization
--------------------------------------------
Iteration 18( 11) number of electron 520.0000026 magnetization
--------------------------------------------
Iteration 18( 12) number of electron 520.0000026 magnetization
--------------------------------------------
Iteration 18( 13) number of electron 520.0000027 magnetization
--------------------------------------------
Iteration 18( 14) number of electron 520.0000027 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 48.8317606 53.1924230 13.2130556 54.3193518 -6.5628798 1.2082764
in kB 94.2662258 102.6841732 25.5068601 104.8596286 -12.6691706 2.3324914
external PRESSURE = 74.1524197 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 8.31 kB
total pressure = 82.47 kB
Total+kin. 102.962 111.063 33.375 105.020 -12.564 2.913
energy-cutoff : 400.00
volume of cell : 829.96
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.95891 3.73442 0.05902 -0.614719 0.556675 0.758913
1.34634 1.32607 1.30737 1.258872 0.984757 1.253749
3.59798 3.32495 2.70128 -0.711499 -0.590127 0.514893
1.49211 1.53760 4.06672 0.462328 -0.335230 0.479815
3.96820 3.79573 5.42875 0.096003 -0.673665 -2.576349
1.32928 1.42207 6.72433 1.176393 -0.274578 0.022889
3.67341 3.33206 8.05541 0.138261 0.559197 0.818402
1.49464 1.56088 9.35814 0.125536 -1.297890 0.404525
4.42849 8.20077 0.10794 -0.719079 0.437076 -0.200695
1.84475 5.80323 1.38842 -0.568203 -0.015292 -0.937186
3.83818 7.69915 2.72731 0.669768 1.452638 1.072651
1.80277 5.82084 4.19422 -1.341509 -1.103968 0.142977
4.37907 8.18736 5.42145 -0.703887 1.098539 -0.286396
1.96988 5.91888 6.70362 -2.496478 0.192299 0.586387
4.01172 7.74944 8.12448 -1.434392 0.345979 -0.417653
1.98952 5.89120 9.53808 -1.246725 0.061417 0.120641
8.46611 3.82787 0.15605 -1.501012 1.093032 -2.188288
5.79573 1.43879 1.29365 0.332847 0.718271 1.627604
7.88793 3.27566 2.77706 -0.360279 0.823308 -0.347963
5.85553 1.40689 4.13148 -1.539022 1.667261 0.240714
8.31216 3.88843 5.42157 1.281295 -0.400506 0.308347
5.80618 1.47159 6.63506 1.386841 -0.733694 -0.742920
7.92830 3.38914 8.16029 -0.686647 1.007666 -1.397072
5.90217 1.46071 9.49794 0.487100 0.628068 0.589735
8.81390 8.22583 0.10944 0.209306 -0.150351 -0.158263
6.23062 5.83378 1.44231 0.674101 0.099693 -0.207660
8.39632 7.80964 2.80066 -0.855908 -1.008797 0.037458
6.13215 5.86356 4.12860 1.814247 0.190384 0.412209
8.81751 8.29403 5.49014 -0.337593 -1.287343 -0.463523
6.21157 5.91861 6.77018 1.314572 -0.150173 -0.817056
8.41396 7.78584 8.15235 1.507013 1.324105 -0.893076
6.31817 5.89554 9.52071 -0.042070 -0.283445 -0.347221
0.40571 0.59911 5.53545 0.610323 0.193753 -2.019537
2.95331 4.36150 1.35849 -1.912493 0.933810 -0.792292
4.46660 2.67460 1.28206 1.115209 -1.494823 0.535521
2.16204 2.10293 0.00645 0.188101 -0.031081 1.595305
0.70354 0.94224 2.77375 -0.444211 -0.063147 -0.797885
2.85383 4.38868 4.15555 -0.094878 0.400637 0.935183
4.53412 2.67509 4.13871 0.021638 -0.184428 1.737532
2.40609 2.22466 2.76838 0.100761 0.658171 -0.485183
0.46297 0.57390 0.06019 -0.972622 -0.902524 -0.129911
2.95956 4.42018 6.65856 -0.243955 0.503104 0.804216
4.53238 2.63108 6.58325 -0.049488 0.614555 0.850377
2.22098 2.16448 5.48652 -0.608549 -0.928970 -1.061837
0.79869 0.78431 8.12408 -0.288700 1.337578 -0.038640
2.90528 4.32998 9.51558 0.179371 1.999045 -0.058452
4.44719 2.62903 9.59622 1.684266 -0.495754 -1.549150
2.42643 2.24321 8.04973 0.261913 0.732927 -0.245307
0.79076 4.97304 5.49044 0.536637 -0.142937 -0.115269
3.45740 8.84197 1.47048 -0.593427 0.080589 -0.987486
4.98830 7.26058 1.46778 0.196372 -0.279359 0.116891
2.69711 6.61120 0.15243 0.378403 -1.075404 -0.457381
0.90830 5.30569 2.80256 2.588797 1.549542 -0.724027
3.42836 8.83062 4.05779 -0.263344 -0.308106 0.425086
4.91368 7.17588 4.09243 -0.441856 0.533940 -0.730581
2.69591 6.55983 2.70356 -0.689195 -0.098576 1.057670
0.82392 4.97461 0.18619 0.760553 -0.323541 -0.528503
3.39972 8.71956 6.81028 0.491281 1.120756 -1.117069
4.99513 7.21232 6.68086 -0.176074 -0.493862 2.403191
2.65914 6.58274 5.36589 1.740891 0.837556 0.594522
1.08844 5.27597 8.12537 -0.751661 -2.439342 -1.575234
3.51965 8.80144 9.43636 -0.157402 1.605352 0.337598
5.01448 7.25902 9.46226 1.460921 -0.373251 0.191627
2.78668 6.69956 8.10561 -0.463260 -2.007489 0.335013
4.76272 0.52930 5.47956 1.540667 0.696763 -0.380715
7.37803 4.36410 1.41833 0.899442 0.617729 0.507923
8.94041 2.78833 1.35396 0.336578 -0.449112 1.754606
6.67080 2.21502 0.04677 -0.694095 -0.818956 0.145876
4.92312 0.81166 2.80768 0.051677 -0.589729 -1.739686
7.42242 4.44387 4.06129 -0.159756 0.461247 0.226021
8.93174 2.84602 4.09729 0.669849 0.077353 -0.307264
6.57272 2.39622 2.76045 -1.026770 -3.063698 -0.574804
4.89471 0.52593 0.12760 -0.582598 -0.719134 -0.892357
7.39713 4.43980 6.77326 0.060017 -0.091016 0.886311
8.93642 2.78569 6.74372 -0.592477 1.763854 0.991280
6.73585 2.18714 5.34464 -1.048812 -0.478970 1.450187
5.12670 0.84740 8.08755 -0.119671 0.635420 0.477254
7.50862 4.53346 9.49488 0.107652 -0.822705 -0.449529
9.03347 2.92523 9.33869 0.669778 0.095535 1.449942
6.78139 2.22503 8.14094 -1.137695 0.295624 -0.384957
5.31094 4.95345 5.46502 -1.124858 -0.182059 -0.213676
6.97190 0.07320 1.41845 -1.003109 0.668595 -0.890357
9.28070 7.14945 1.30649 0.903897 -0.882025 0.502779
6.99239 6.58174 0.08290 -0.085478 -0.255086 1.427519
5.50801 5.27152 2.76820 0.350935 0.720019 -0.007810
7.61473 8.84020 4.14317 1.651680 -0.615530 0.642646
9.28021 7.09591 4.28162 0.038660 0.885331 -0.221577
7.21884 6.63503 2.77274 -0.271906 0.785913 -0.339311
5.20514 4.96005 0.18534 0.637162 0.434926 -1.470926
7.79794 8.88934 6.75182 -0.893300 0.346644 -0.556691
9.45539 7.24851 6.68488 0.165511 -1.661234 -0.227995
6.91757 6.65372 5.42201 0.597513 -1.148110 -0.039252
5.58176 5.42944 8.18015 -1.658599 -1.032083 -0.498258
7.84604 8.87185 9.52077 -1.165144 0.273980 0.617382
0.72224 7.15561 9.59838 -0.569245 -1.513453 0.397331
7.29119 6.63908 8.07434 0.147329 0.903693 0.515237
9.16967 4.62684 2.73207 -1.591655 -2.300625 -0.014286
1.01925 4.32507 7.76808 0.521397 0.779979 1.142970
9.40663 8.63853 2.77903 1.147794 0.590748 0.576834
9.53908 8.51262 8.25042 -0.146394 0.761641 -0.483421
4.46222 4.26453 2.82105 1.143929 1.121765 -0.010934
4.68607 4.25428 8.06842 -0.113101 -0.524799 0.044756
5.68537 8.67849 2.76694 0.753729 -0.765061 0.017780
5.41740 8.90094 8.10517 -0.350133 -1.395571 -0.016635
-----------------------------------------------------------------------------------
total drift: 0.000187 0.001823 -0.029232
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -735.8040980175 eV
energy without entropy= -735.8104830275 energy(sigma->0) = -735.80622635
d Force = 0.1025926E+01[-0.735E+00, 0.279E+01] d Energy = 0.1222405E+01-0.196E+00
d Force =-0.7400030E+01[-0.199E+02, 0.512E+01] d Ewald =-0.2333297E+02 0.159E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 12198 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 19 -------------------------------------------
RANDOM_SEED = 569612804 12840 0
--------------------------------------- Ionic step 20 -------------------------------------------
--------------------------------------------
Iteration 20( 1) number of electron 520.0000027 magnetization
--------------------------------------------
Iteration 20( 2) number of electron 520.0000027 magnetization
--------------------------------------------
Iteration 20( 3) number of electron 520.0000027 magnetization
--------------------------------------------
Iteration 20( 4) number of electron 520.0000041 magnetization
--------------------------------------------
Iteration 20( 5) number of electron 520.0000040 magnetization
--------------------------------------------
Iteration 20( 6) number of electron 520.0000042 magnetization
--------------------------------------------
Iteration 20( 7) number of electron 520.0000042 magnetization
--------------------------------------------
Iteration 20( 8) number of electron 520.0000042 magnetization
--------------------------------------------
Iteration 20( 9) number of electron 520.0000042 magnetization
--------------------------------------------
Iteration 20( 10) number of electron 520.0000042 magnetization
--------------------------------------------
Iteration 20( 11) number of electron 520.0000042 magnetization
--------------------------------------------
Iteration 20( 12) number of electron 520.0000042 magnetization
--------------------------------------------
Iteration 20( 13) number of electron 520.0000042 magnetization
--------------------------------------------
Iteration 20( 14) number of electron 520.0000042 magnetization
--------------------------------------------
Iteration 20( 15) number of electron 520.0000042 magnetization
--------------------------------------------
Iteration 20( 16) number of electron 520.0000042 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 45.0575352 49.2750428 12.0506426 49.0487069 -4.1328313 0.5654504
in kB 86.8086001 94.9341208 23.2169693 94.4980583 -7.9623819 1.0894063
external PRESSURE = 68.3198967 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 8.68 kB
total pressure = 77.00 kB
Total+kin. 95.997 102.725 32.271 93.291 -8.798 0.764
energy-cutoff : 400.00
volume of cell : 831.60
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.96636 3.75067 0.06500 -0.398982 0.196517 -0.237144
1.36212 1.32870 1.28658 0.226088 0.192656 2.997123
3.60742 3.33934 2.69509 0.789057 1.164188 0.813103
1.53385 1.52437 4.06363 -0.480601 -0.495956 0.562547
3.95952 3.80018 5.41615 -0.053378 -0.355258 -1.819723
1.32484 1.41763 6.74224 0.823968 0.305112 -0.348887
3.66668 3.34911 8.04905 -0.087355 0.151284 0.845922
1.51326 1.55533 9.37692 0.068824 -0.530157 0.743465
4.43799 8.22071 0.08287 -0.994256 0.444189 0.728302
1.84439 5.80798 1.39283 -0.344022 0.047864 -1.425808
3.82643 7.70138 2.72909 0.835586 2.305328 0.756145
1.78853 5.81668 4.19445 -1.149166 -0.378035 0.435244
4.38010 8.20413 5.42212 -0.809206 0.993587 -1.039217
1.93486 5.91223 6.70462 -1.390445 0.486820 0.182086
4.00673 7.76517 8.11040 -2.131352 -0.218965 -0.085393
1.96605 5.91757 9.55944 -0.628574 -0.277895 -0.279410
8.46089 3.86848 0.14040 -0.916925 -0.408698 -1.888814
5.79739 1.43552 1.29777 0.189266 1.070734 1.185663
7.86323 3.26419 2.75135 1.217900 0.798487 0.447127
5.85786 1.38924 4.15166 -2.308286 2.678516 -0.164546
8.33151 3.90423 5.42417 1.188883 -0.870344 0.613142
5.83334 1.47551 6.63253 0.222151 -0.193542 -0.073195
7.89721 3.40312 8.15200 1.362664 1.531381 -0.778132
5.90034 1.46042 9.51100 0.728130 1.187990 0.839708
8.80783 8.22532 0.11676 0.268229 1.042654 -0.927465
6.24673 5.82641 1.45199 0.418140 0.323769 -0.477087
8.40820 7.82782 2.79111 -0.134094 -0.348978 0.122804
6.14704 5.86893 4.13321 1.756393 0.452516 1.087364
8.82365 8.29572 5.50904 0.296933 -0.814464 -1.005974
6.21629 5.92888 6.76908 0.493343 -1.114031 0.745332
8.42200 7.80816 8.13858 1.516685 1.127271 -0.055464
6.34150 5.92413 9.54921 -1.026636 -1.311467 -1.983128
0.39684 0.61966 5.47248 0.583592 -0.088816 -0.356103
2.96499 4.39091 1.33411 -1.944923 0.369990 -0.295325
4.47386 2.66934 1.27527 0.799781 -1.306264 0.656722
2.16809 2.06629 0.01583 0.805106 0.894505 1.498546
0.68796 0.92594 2.80154 0.225644 0.763792 -1.775670
2.80509 4.42148 4.18649 1.051839 -0.535529 0.159541
4.54367 2.72647 4.16953 -0.100412 -0.683668 0.653786
2.41305 2.20178 2.76811 0.873678 1.653738 -0.778520
0.46716 0.55519 0.06741 -1.153013 -0.840555 -0.128739
2.96029 4.41541 6.66824 -0.375968 0.817800 0.764459
4.51285 2.65288 6.57870 0.669131 -0.288178 1.054567
2.22428 2.17076 5.48530 -0.685000 -1.104900 -0.736568
0.81465 0.80531 8.18253 -0.739376 0.543114 -2.140627
2.92758 4.34127 9.50342 0.012856 1.783330 0.306667
4.46578 2.62408 9.59432 1.416839 -0.192785 -1.087835
2.42537 2.24816 8.06129 0.439338 0.818424 -0.377964
0.80861 4.95490 5.50403 0.418324 0.561169 -0.164976
3.45243 8.85541 1.47217 -0.799418 0.142043 -1.256488
4.95985 7.29545 1.48101 1.005127 -1.067589 -0.446656
2.73292 6.58969 0.13335 -0.013249 -0.776526 0.100580
0.90923 5.30556 2.78397 -0.731528 -2.262067 -0.294895
3.41503 8.85573 4.04826 -0.121258 -0.437069 0.843006
4.88244 7.21757 4.06353 0.596061 -0.435069 0.063337
2.68825 6.54714 2.71820 -0.576422 0.245185 0.783378
0.82847 4.98315 0.17316 0.806918 -0.351674 -0.329837
3.43608 8.72794 6.78747 -0.528491 1.586314 -0.379169
5.01328 7.24432 6.69401 0.058531 -0.718513 2.325735
2.64618 6.61045 5.36829 1.434618 0.326691 0.664692
1.11027 5.26792 8.15159 -1.168599 1.314190 -0.441717
3.52596 8.83653 9.43517 0.147117 1.030942 0.003048
5.00702 7.26312 9.45131 1.670708 0.017932 0.356149
2.78149 6.69121 8.11220 0.014197 -1.116641 0.246411
4.76525 0.53066 5.46535 1.669849 1.020018 -0.219134
7.40508 4.35781 1.43011 0.021988 1.399644 0.484954
8.94064 2.80333 1.37349 0.513130 -0.325309 0.973455
6.69707 2.23004 0.06348 -1.248843 -1.178356 0.092553
4.88034 0.80571 2.79118 1.231925 -2.288237 -1.178741
7.44932 4.47412 4.08479 -0.820865 0.667341 -0.475316
8.91636 2.86132 4.11102 0.780244 0.003135 -0.806194
6.56596 2.40189 2.77235 -1.782985 -3.466363 -0.455222
4.91562 0.51575 0.09942 -0.865792 -0.635432 -0.376804
7.41658 4.43645 6.80054 -0.549548 0.674786 0.344929
8.94477 2.83857 6.74776 -0.128144 0.415676 1.122082
6.72885 2.22354 5.36447 -1.114213 -1.016180 1.143468
5.13272 0.83826 8.10634 -1.441267 -1.262279 -0.354486
7.50389 4.53960 9.48205 0.056320 -0.317085 0.107312
9.03801 2.93929 9.35676 0.363342 0.379359 1.125347
6.79484 2.25497 8.17140 -2.234636 -1.077826 -0.806521
5.32130 4.95914 5.45567 -1.424199 -0.107416 -0.148372
6.94914 0.07397 1.40318 -0.637826 0.330483 -0.299199
9.29615 7.16769 1.26418 0.883561 -1.313437 2.047941
6.98085 6.55514 0.13961 0.560738 0.599851 0.529771
5.53819 5.31309 2.77236 -0.046886 0.246695 0.272051
7.58470 8.86942 4.14849 2.362562 -1.447517 0.347541
9.26430 7.14116 4.29800 0.138688 0.028288 -0.299825
7.25089 6.65840 2.77737 -0.825685 0.378238 -0.371110
5.22163 4.94805 0.19062 0.792118 0.739303 -1.140685
7.78514 8.88596 6.73868 -0.781825 0.358859 -0.559426
9.49045 7.23716 6.68548 -0.607640 -1.075771 -0.145951
6.90594 6.62615 5.43793 1.221714 -0.124073 -0.515682
5.56010 5.42943 8.20308 -0.404241 -0.031729 -0.698123
7.83109 8.90140 9.53923 -0.689700 -0.361581 0.457612
9.49930 7.18974 9.65920 -0.604487 -0.919933 -1.309896
7.31243 6.64012 8.08508 -0.092623 0.947030 0.545282
9.08083 4.57596 2.81075 1.820383 2.117490 0.174570
1.14340 4.39488 7.84277 0.149954 -3.444488 0.088738
9.45909 8.64865 2.78795 0.387040 0.082425 0.359812
9.50692 8.58434 8.20824 -0.247446 0.306535 -0.162753
4.55782 4.35370 2.76649 -1.580886 -1.523759 0.044246
4.69042 4.22960 8.08968 0.326872 -0.214878 -0.047894
5.92595 8.65852 2.74290 -0.309302 0.868592 0.098191
5.48855 8.80651 8.11695 1.513243 0.727564 -0.003997
-----------------------------------------------------------------------------------
total drift: -0.004657 0.006054 -0.010250
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -736.4301985339 eV
energy without entropy= -736.4705829155 energy(sigma->0) = -736.44365999
d Force = 0.4992705E+00[-0.172E+01, 0.271E+01] d Energy = 0.6261005E+00-0.127E+00
d Force =-0.5217515E+01[-0.166E+02, 0.616E+01] d Ewald =-0.2315766E+02 0.179E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 13482 0
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 21 -------------------------------------------
RANDOM_SEED = 569612804 14124 0
--------------------------------------- Ionic step 22 -------------------------------------------
RANDOM_SEED = 569612804 14766 0
--------------------------------------- Ionic step 23 -------------------------------------------
RANDOM_SEED = 569612804 15408 0
--------------------------------------- Ionic step 24 -------------------------------------------
RANDOM_SEED = 569612804 16050 0
--------------------------------------- Ionic step 25 -------------------------------------------
RANDOM_SEED = 569612804 16692 0
--------------------------------------- Ionic step 26 -------------------------------------------
RANDOM_SEED = 569612804 17334 0
--------------------------------------- Ionic step 27 -------------------------------------------
--------------------------------------------
Iteration 27( 1) number of electron 520.0000042 magnetization
--------------------------------------------
Iteration 27( 2) number of electron 520.0000042 magnetization
--------------------------------------------
Iteration 27( 3) number of electron 520.0000042 magnetization
--------------------------------------------
Iteration 27( 4) number of electron 520.0000270 magnetization
--------------------------------------------
Iteration 27( 5) number of electron 520.0000267 magnetization
--------------------------------------------
Iteration 27( 6) number of electron 520.0000266 magnetization
--------------------------------------------
Iteration 27( 7) number of electron 520.0000267 magnetization
--------------------------------------------
Iteration 27( 8) number of electron 520.0000267 magnetization
--------------------------------------------
Iteration 27( 9) number of electron 520.0000267 magnetization
--------------------------------------------
Iteration 27( 10) number of electron 520.0000267 magnetization
--------------------------------------------
Iteration 27( 11) number of electron 520.0000267 magnetization
--------------------------------------------
Iteration 27( 12) number of electron 520.0000267 magnetization
--------------------------------------------
Iteration 27( 13) number of electron 520.0000267 magnetization
--------------------------------------------
Iteration 27( 14) number of electron 520.0000267 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 31.1612454 35.9379557 2.3408358 35.9381592 -2.9234831 -2.2616990
in kB 59.5384069 68.6650550 4.4725309 68.6654439 -5.5857692 -4.3213277
external PRESSURE = 44.2253309 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.95 kB
total pressure = 52.17 kB
Total+kin. 68.942 76.481 11.097 69.327 -6.394 -3.884
energy-cutoff : 400.00
volume of cell : 838.55
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.94827 3.80716 0.04284 0.863899 -0.870020 -0.327271
1.41387 1.34267 1.35889 -1.470582 0.368505 1.229418
3.60564 3.37253 2.66370 -1.737715 -2.611351 0.208734
1.57031 1.47287 4.11200 -1.384025 -0.234179 -1.031152
3.90192 3.83530 5.33369 0.821976 0.205507 3.505195
1.34689 1.43478 6.77456 1.645492 1.176805 -0.959899
3.69676 3.44795 8.07721 -0.344305 -0.437122 -1.614641
1.56328 1.53695 9.47044 -0.856239 -0.349380 -1.559960
4.45129 8.31093 0.01919 -0.766122 -1.672271 1.195067
1.81618 5.85607 1.35436 0.552198 0.603031 0.935122
3.79273 7.81823 2.72394 -0.510936 -1.063220 0.161177
1.73404 5.79582 4.26898 1.182730 1.956277 -2.243233
4.38794 8.26307 5.40022 0.283789 0.380869 0.615322
1.80084 5.92710 6.70905 2.757416 -1.318950 0.954111
3.95212 7.80019 8.09026 0.266521 0.128164 0.211094
1.89500 5.93690 9.61086 0.478497 -0.079777 -2.147572
8.40751 3.93868 0.06743 0.776806 -1.669036 0.587666
5.76520 1.45021 1.35816 0.529831 -0.638323 0.493990
7.85684 3.30393 2.72818 0.663691 -0.611899 0.594162
5.85321 1.44532 4.22428 -2.095011 0.668415 -1.141018
8.42807 3.93492 5.40969 -0.270392 -0.278224 1.308382
5.87511 1.52174 6.67514 -2.869538 0.203223 1.957698
7.86831 3.48464 8.08406 1.509788 -0.867677 1.423220
5.92038 1.51368 9.59987 -1.092458 -0.102858 -1.837040
8.74907 8.26982 0.09800 1.829515 -0.064279 1.267391
6.23599 5.84914 1.42067 -0.005632 1.422847 1.472221
8.43028 7.92778 2.77714 -0.065171 -0.335569 0.401223
6.20914 5.89970 4.16230 -0.208349 -0.266850 -0.644843
8.83846 8.35366 5.49400 0.088350 0.212513 -1.803858
6.25005 5.94965 6.80573 -1.173593 -0.920251 1.147216
8.45947 7.91422 8.12689 -2.553187 -2.503028 0.805034
6.35612 5.98350 9.57942 -1.536891 -0.262210 -2.427094
0.43202 0.65733 5.35384 -0.597837 -0.878003 2.205201
2.93052 4.45931 1.26080 -0.573474 -1.233786 0.685729
4.54919 2.66138 1.29381 -1.277546 1.550347 0.434348
2.22581 2.06146 0.09350 0.292118 0.541224 0.194985
0.68535 0.97270 2.79953 0.543292 0.582231 -0.076190
2.79728 4.42928 4.27808 -0.278362 -0.406976 -2.356318
4.60098 2.82077 4.24400 -0.298701 -2.089808 -2.976128
2.40633 2.24155 2.67689 0.943074 1.196602 1.221465
0.41319 0.48500 0.06763 0.845128 1.115083 0.249343
2.94572 4.47813 6.68506 0.015879 0.361681 0.797307
4.45713 2.70980 6.55736 1.013260 -1.286649 1.486322
2.24035 2.12384 5.50550 -0.526364 0.007592 -1.109784
0.82351 0.88896 8.17960 -1.651006 -0.836340 0.118926
3.00206 4.41597 9.47309 0.247219 0.346892 0.733143
4.56150 2.57442 9.61667 -0.929743 2.148682 0.065934
2.39999 2.33087 8.06255 1.047606 0.992597 0.923302
0.85537 4.97280 5.46477 -1.236618 0.142170 0.891100
3.38055 8.90851 1.44570 0.105836 -0.495460 -1.217771
4.92676 7.33866 1.51473 0.345061 -0.038965 -1.571438
2.80872 6.52634 0.08289 -1.115227 0.302694 0.182120
0.89163 5.37590 2.81688 -0.361380 -2.758532 -0.346128
3.43096 8.91811 4.05111 -1.008939 1.150263 0.445224
4.80614 7.31981 4.03634 2.691275 -1.616646 1.123283
2.61676 6.58472 2.78198 1.429803 1.340438 -0.356469
0.84969 4.95396 0.12228 0.108374 0.219776 -0.003181
3.47028 8.80086 6.74921 -1.230291 1.290251 -0.014099
5.01022 7.26133 6.85596 0.640555 0.341429 -1.656005
2.65421 6.65069 5.38033 -0.253941 -0.332463 1.290045
1.12643 5.16279 8.19576 -1.471624 -0.112647 -0.173939
2.78841 0.08959 9.34394 -0.366937 0.004064 1.377792
5.07466 7.28534 9.41710 -0.169096 1.564566 1.387229
2.77980 6.65425 8.13392 -0.849663 0.194673 0.245274
4.85591 0.53932 5.43198 -0.177157 0.360324 -0.028689
7.43272 4.46043 1.48704 -0.094205 0.449624 -1.277953
8.97071 2.86332 1.41783 -0.689649 0.561811 -0.238842
6.66084 2.19215 0.09658 0.472404 0.306333 1.182609
4.85679 0.80355 2.75647 0.519749 0.865495 0.587194
7.51751 4.57500 4.05274 -1.329404 0.173275 0.239834
8.90937 2.94985 4.13411 1.203770 -1.359485 -1.078089
6.52872 2.30717 2.75771 1.716525 0.100434 0.491839
4.90140 0.46407 0.10826 0.341869 0.904030 0.140877
7.50082 4.52628 6.83250 -1.338989 1.144220 -1.604979
8.99513 2.95244 6.84757 -0.025625 -0.708330 -0.940964
6.65467 2.28854 5.47257 1.260888 -0.245966 -0.924475
5.11299 0.83053 8.14220 -0.981434 -1.106438 -0.292954
7.47850 4.55262 9.41657 0.016485 0.451096 1.868251
9.09737 3.02892 9.46972 -0.672506 -0.345231 -0.657982
6.71888 2.28906 8.19325 1.001844 0.927678 -1.168954
5.22889 4.97540 5.43383 1.032883 1.468432 -0.139903
6.90828 0.07676 1.43579 0.452162 -0.383101 -0.959775
9.45497 7.19346 1.26392 -1.417770 1.180889 0.713302
7.00196 6.66411 0.20914 0.531447 -0.512204 -1.868216
5.55275 5.41494 2.77807 -0.856236 -1.401437 0.863732
7.66688 8.93428 4.16164 0.654841 0.302437 0.628831
9.28537 7.26709 4.29146 0.315538 -1.267158 0.351432
7.29905 6.76344 2.73697 -1.385136 -0.517327 0.405362
5.24357 5.04889 0.16545 0.652149 -0.374099 -0.742715
7.68751 8.92351 6.69503 1.736554 -0.602808 0.188810
9.45977 7.20853 6.67778 -1.657721 0.546243 0.228009
6.92965 6.60271 5.46138 1.003271 0.805435 -0.155135
5.57711 5.43291 8.22097 0.756195 0.479604 -0.169907
7.82681 8.98268 9.58657 -0.191595 -0.864183 -1.205291
9.45125 7.19955 9.65273 -1.044417 0.468336 -1.574143
7.34633 6.68665 8.11219 0.450747 1.873826 0.567511
8.92385 4.88057 2.90515 0.461090 1.372504 -0.001922
1.21167 4.19563 8.34346 0.302885 -0.310404 -0.362063
9.44058 8.79851 2.88170 0.466389 -0.119749 -0.467855
9.48678 8.62796 8.07656 2.982898 2.890309 0.067290
4.35693 4.37627 2.77878 2.316980 3.057942 0.408701
4.87167 4.18390 8.08090 -0.614237 -1.092334 0.206364
5.78500 8.74517 2.82248 0.510574 -1.960772 -0.082824
6.12551 8.76711 8.12970 -0.068549 -0.996207 -0.111577
-----------------------------------------------------------------------------------
total drift: -0.002413 -0.000294 0.021227
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -736.9351237497 eV
energy without entropy= -736.9597473583 energy(sigma->0) = -736.94333162
d Force =-0.2108157E-01[-0.894E+01, 0.890E+01] d Energy = 0.5049252E+00-0.526E+00
d Force =-0.5188410E+02[-0.101E+03,-0.282E+01] d Ewald =-0.1298831E+03 0.780E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 17976 0
maximum distance moved by ions : 0.18E-01
--------------------------------------- Ionic step 28 -------------------------------------------
RANDOM_SEED = 569612804 18618 0
--------------------------------------- Ionic step 29 -------------------------------------------
RANDOM_SEED = 569612804 19260 0
--------------------------------------- Ionic step 30 -------------------------------------------
--------------------------------------------
Iteration 30( 1) number of electron 520.0000267 magnetization
--------------------------------------------
Iteration 30( 2) number of electron 520.0000267 magnetization
--------------------------------------------
Iteration 30( 3) number of electron 520.0000267 magnetization
--------------------------------------------
Iteration 30( 4) number of electron 520.0000064 magnetization
--------------------------------------------
Iteration 30( 5) number of electron 520.0000065 magnetization
--------------------------------------------
Iteration 30( 6) number of electron 520.0000067 magnetization
--------------------------------------------
Iteration 30( 7) number of electron 520.0000066 magnetization
--------------------------------------------
Iteration 30( 8) number of electron 520.0000066 magnetization
--------------------------------------------
Iteration 30( 9) number of electron 520.0000066 magnetization
--------------------------------------------
Iteration 30( 10) number of electron 520.0000066 magnetization
--------------------------------------------
Iteration 30( 11) number of electron 520.0000066 magnetization
--------------------------------------------
Iteration 30( 12) number of electron 520.0000066 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 27.9109371 11.3792947 -0.3298935 33.1867322 -4.3611683 -3.8141087
in kB 53.1199827 21.6570276 -0.6278519 63.1608545 -8.3001578 -7.2589962
external PRESSURE = 24.7163861 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 8.82 kB
total pressure = 33.54 kB
Total+kin. 62.063 32.329 6.232 63.541 -8.574 -6.202
energy-cutoff : 400.00
volume of cell : 841.84
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.95883 3.81644 0.02426 1.052707 -0.697168 0.733429
1.43427 1.36221 1.40231 -0.610580 1.331911 -1.107801
3.59700 3.38714 2.65110 1.621110 1.978096 0.823734
1.52658 1.45654 4.12336 -0.714290 0.646395 -0.178069
3.88356 3.84393 5.37343 1.897770 0.056258 1.612170
1.39403 1.47600 6.78294 1.132003 0.616849 -1.036005
3.68472 3.47435 8.09088 -1.268875 -1.083922 -1.451496
1.56491 1.54903 9.50370 -1.795668 -0.859419 -2.451636
4.42799 8.34948 0.02816 -0.198303 -1.725606 0.570228
1.78152 5.87564 1.35206 0.817102 -0.116375 1.458084
3.77555 7.84206 2.71565 0.913031 -0.699893 1.225720
1.74276 5.83876 4.29500 1.556608 1.153408 -2.870665
4.40279 8.31800 5.39744 0.331564 0.414751 0.778052
1.78351 5.90169 6.72987 1.689301 -0.358290 0.658282
3.94838 7.81780 8.07129 -0.033794 0.327254 0.575028
1.90018 5.95629 9.63153 -1.251568 -1.042336 -3.489943
8.38979 3.93778 0.05379 0.429513 -0.948673 1.418009
5.75694 1.44179 1.38547 0.522491 0.390086 0.301636
7.89580 3.30962 2.72806 -0.143518 0.936501 0.453411
5.79924 1.49516 4.22882 -0.466657 0.120419 -0.760911
8.44398 3.94194 5.39860 -0.863669 0.354225 0.971718
5.85290 1.56692 6.71046 -1.338455 -0.671674 0.760793
7.89198 3.47983 8.09668 1.889959 1.485794 0.317412
5.91680 1.53753 9.63481 -0.645121 -1.059899 -2.424951
8.73704 8.29040 0.07229 1.941677 -0.148004 1.755062
6.22985 5.89554 1.41741 0.220683 0.979999 1.133048
8.43278 7.97147 2.76535 0.285985 -0.261163 0.924303
6.23606 5.91262 4.18447 -1.037498 -0.709852 -1.420625
8.85135 8.38527 5.46607 -0.500566 0.305964 -0.479884
6.24541 5.95519 6.82195 0.559127 0.043347 -0.885286
8.49219 7.96221 8.13657 0.461138 -0.144896 -0.443922
6.34373 6.04156 9.55909 -0.325918 -0.227883 -1.709092
0.48258 0.65618 5.41141 -1.363493 -0.998562 0.962569
2.96090 4.46189 1.27397 -1.197405 -0.377763 0.163100
4.55457 2.70517 1.30595 -0.743694 0.617090 0.107240
2.24595 2.10229 0.10588 -0.274591 -0.134652 0.312767
0.71650 1.00786 2.78198 -0.611944 -0.578260 1.078579
2.82157 4.39682 4.29281 -1.532091 0.730289 -2.610914
4.62597 2.80914 4.24976 -0.831783 -1.494969 -2.391799
2.42109 2.27788 2.64626 0.176841 0.070412 1.434464
0.40130 0.49957 0.05585 1.035382 1.045012 0.246738
2.94256 4.51445 6.68773 0.099716 -0.336235 1.160320
4.46659 2.72800 6.54888 0.716214 -1.212454 2.455313
2.25759 2.10762 5.49938 -0.300485 0.889407 -1.114693
0.80416 0.90894 8.13131 0.164473 0.764619 2.310430
3.02070 4.41819 9.47266 -0.028977 0.633771 0.775297
4.57507 2.55999 9.63081 -1.297174 2.840947 -0.603699
2.40064 2.38820 8.09862 0.622507 0.352488 0.546065
0.85101 4.99038 5.43114 -1.189694 -0.340909 1.505457
3.36343 8.90288 1.39310 -0.164539 -0.061996 -0.438170
4.89209 7.33955 1.48711 0.583774 0.015875 -1.144969
2.78270 6.50268 0.07926 -0.605116 1.051264 0.514540
0.88972 5.39766 2.83373 8.796891 -1.521838 -1.195598
2.60480 0.10010 4.08117 -0.155345 -0.591947 -0.550187
4.85604 7.35164 4.08343 1.063598 -0.816587 -0.105755
2.62500 6.63581 2.80443 1.083175 0.635253 -0.529439
0.84155 4.91497 0.11727 0.689921 1.276544 0.135280
3.43237 8.86539 6.75549 0.401551 0.027299 -0.172626
5.01485 7.25541 6.89109 -0.062782 1.429106 -2.246226
2.66713 6.64680 5.42206 -0.543067 -0.128055 1.131701
1.07631 5.09616 8.18344 -0.354474 0.052126 0.218071
2.80143 0.12560 9.32548 -0.537223 -0.454609 1.670612
5.09476 7.32946 9.44100 -1.023933 1.515671 0.769964
2.77417 6.64147 8.12241 -0.903513 0.475632 0.821515
4.88887 0.54284 5.40008 -0.888388 0.299206 0.706370
7.43679 4.53234 1.52939 0.266464 -0.258702 -2.066193
8.94075 2.89284 1.43141 -0.066362 0.090442 -0.875656
6.61758 2.24058 0.13475 0.990697 -0.105737 0.511611
4.89681 0.76439 2.76541 0.936973 -2.970133 0.055053
7.50467 4.60569 4.03210 -0.517281 -0.587723 0.795163
8.94648 2.98806 4.08392 1.181281 -1.433970 0.216064
6.56799 2.28263 2.75889 1.599696 0.392357 0.495542
4.89390 0.45498 0.14502 0.481231 1.315809 -0.050268
7.51376 4.60339 6.77432 -0.518064 -1.013521 0.038988
9.02811 2.95920 6.89374 -0.392215 0.264639 -2.011261
6.66713 2.30186 5.47681 0.934261 -0.317277 -0.566952
5.10115 0.79365 8.15341 -0.533412 0.209431 0.099146
7.49541 4.58314 9.41609 -0.074938 0.023618 1.590822
9.10937 3.04290 9.49574 -0.844504 -0.884780 -0.819885
6.74098 2.34256 8.13972 -0.742448 -0.551004 0.130190
5.21265 5.01779 5.38757 0.826866 0.924821 0.773450
7.73099 8.96804 1.41681 0.004620 -0.294768 -1.019726
9.48758 7.24486 1.29356 -1.636948 0.655939 -0.501622
7.01953 6.72315 0.17463 0.097237 -0.958419 -0.828814
5.52080 5.43042 2.77922 0.363492 0.063498 0.917133
7.74140 8.98538 4.18033 0.256600 0.211376 0.071566
9.31591 7.24823 4.27972 0.014179 0.332909 0.166697
7.28405 6.75714 2.73507 -0.309206 1.034771 0.390824
5.27144 5.09355 0.12539 0.217657 -0.703160 -0.524435
7.65382 8.95132 6.70537 2.316155 -0.370285 -0.074600
9.39645 7.22597 6.69317 -0.233416 -0.082715 -0.072250
6.95941 6.62251 5.46439 0.451541 0.774602 0.270125
5.62242 5.45922 8.20843 -0.538562 -0.854489 0.664337
7.82975 8.99988 9.58635 -0.994890 0.483543 -0.890364
9.38991 7.23279 9.61685 0.538042 -0.942989 -0.239937
7.36962 6.73128 8.10799 -0.195819 1.629926 0.911427
8.88550 5.34773 2.90006 -9.061407 -1.054854 0.409749
1.27650 4.11747 8.30094 0.105724 0.698430 -0.347614
9.44412 8.86996 2.71237 0.038340 -0.698354 0.273132
9.62684 8.76431 8.16273 -1.316687 -0.553897 -0.211133
4.45102 4.50791 2.79495 -1.002281 -1.319109 0.145736
4.77050 4.24368 8.06673 1.073181 -0.054331 0.256026
6.03868 8.66272 2.66907 -0.888411 1.675458 0.488139
6.11904 8.74809 8.16492 0.213777 -0.825563 -0.261879
-----------------------------------------------------------------------------------
total drift: -0.007222 0.005170 -0.009520
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -737.6851694901 eV
energy without entropy= -737.7093173607 energy(sigma->0) = -737.69321878
d Force = 0.1066706E+01[-0.277E+01, 0.490E+01] d Energy = 0.7500457E+00 0.317E+00
d Force = 0.3699956E+01[-0.112E+02, 0.186E+02] d Ewald =-0.3487578E+02 0.386E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 19902 0
maximum distance moved by ions : 0.39E-01
--------------------------------------- Ionic step 31 -------------------------------------------
--------------------------------------------
Iteration 31( 1) number of electron 520.0000178 magnetization
--------------------------------------------
Iteration 31( 2) number of electron 520.0000178 magnetization
--------------------------------------------
Iteration 31( 3) number of electron 520.0000177 magnetization
--------------------------------------------
Iteration 31( 4) number of electron 520.0000177 magnetization
--------------------------------------------
Iteration 31( 5) number of electron 520.0000177 magnetization
--------------------------------------------
Iteration 31( 6) number of electron 520.0000177 magnetization
--------------------------------------------
Iteration 31( 7) number of electron 520.0000177 magnetization
--------------------------------------------
Iteration 31( 8) number of electron 520.0000177 magnetization
--------------------------------------------
Iteration 31( 9) number of electron 520.0000177 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 14.4794509 9.0277959 -3.3246031 31.7340717 -4.7272509 -4.0003675
in kB 27.5191962 17.1579494 -6.3186377 60.3127942 -8.9844667 -7.6029747
external PRESSURE = 12.7861693 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 10.09 kB
total pressure = 22.88 kB
Total+kin. 40.739 27.430 0.459 58.458 -8.370 -5.865
energy-cutoff : 400.00
volume of cell : 843.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.96203 3.81647 0.01675 1.127688 -0.500378 1.079923
1.43742 1.37099 1.40876 -0.281963 1.472790 -1.635018
3.59741 3.39754 2.63674 1.044440 1.580725 0.956487
1.51009 1.45014 4.12101 -0.402862 1.072820 0.269070
3.88090 3.84373 5.39285 1.682312 0.162721 0.298292
1.41005 1.49037 6.78439 0.770485 0.351789 -0.815072
3.67934 3.47591 8.09210 0.478900 0.128861 -1.168503
1.56294 1.56009 9.50953 -2.051761 -1.115575 -2.570034
4.41707 8.36165 0.03467 0.102131 -1.547677 0.366432
1.77215 5.87653 1.35252 0.632961 -0.364781 1.865928
3.77210 7.84649 2.71446 1.359461 -0.465948 1.367086
1.75169 5.85786 4.29892 1.145319 0.411365 -3.175694
4.40662 8.33577 5.40385 0.355194 0.351534 0.507231
1.77823 5.89620 6.73832 1.301967 -0.095349 0.309611
3.94181 7.82288 8.06744 -0.136637 0.554626 0.684685
1.89919 5.95408 9.63230 -1.518568 -1.227651 -3.405649
8.38401 3.93589 0.04947 0.429007 -0.698302 1.660026
5.76034 1.44260 1.39060 0.393171 0.793901 0.135174
7.90006 3.31402 2.72801 0.109526 1.395435 0.290723
5.78541 1.51272 4.22802 -0.053129 -0.017129 -0.372725
8.44607 3.94785 5.39689 -0.711156 0.319438 0.880160
5.84571 1.58548 6.72504 -0.827395 -1.113941 0.374247
7.90550 3.48106 8.10845 2.082338 1.837591 0.071267
5.91462 1.54051 9.63445 -0.495735 -0.923496 -1.911098
8.73760 8.29792 0.07043 1.798209 0.014271 1.508633
6.22679 5.91876 1.42567 -0.050671 0.690282 0.702388
8.43974 7.98279 2.76590 -0.025219 -0.475610 0.856443
6.23990 5.91447 4.19680 -1.555123 -0.674268 -1.584484
8.84674 8.40319 5.45370 -0.367048 0.105814 0.161236
6.24158 5.95383 6.82848 1.289435 0.536631 -1.800328
8.50521 7.97659 8.14352 -1.796103 -1.617578 -0.829313
6.33577 6.06070 9.55706 0.174279 -0.213958 -1.247211
0.49875 0.64990 5.43416 -1.554478 -0.933930 0.431162
2.97768 4.46393 1.28078 -1.485449 -0.100480 -0.258412
4.54835 2.72941 1.30756 -0.221935 -0.072054 0.122660
2.24925 2.10816 0.11200 -0.318600 -0.120360 0.222965
0.72778 1.00876 2.77346 -1.087939 -0.987254 1.316292
2.81367 4.39354 4.29019 -1.055059 0.667031 -2.056402
4.63417 2.79711 4.24788 -1.146119 -0.881040 -2.100267
2.43161 2.29332 2.64634 -0.299454 -0.480918 1.322040
0.41037 0.50678 0.05531 0.762770 0.850282 0.196587
2.94885 4.52384 6.69048 0.019658 -0.463185 1.382218
4.46692 2.72544 6.55530 0.613760 -1.096823 2.457116
2.26671 2.11319 5.48901 -0.413686 0.915592 -0.888840
0.79232 0.91696 8.12198 0.438185 0.714377 2.500635
3.02590 4.41389 9.47954 -0.328373 0.981455 0.550725
4.57124 2.56894 9.63390 -0.981477 2.474408 -0.623197
2.40404 2.41475 8.12241 0.171354 -0.150171 0.184956
0.83930 4.99657 5.42939 -0.847570 -0.234782 1.524819
3.36120 8.89825 1.37551 -0.343371 0.252213 -0.092149
4.88312 7.34354 1.47484 0.747029 -0.049632 -0.909563
2.77010 6.50365 0.07602 -0.540534 1.140979 0.582480
0.90418 5.39340 2.83251 -3.449235 -2.788446 -0.732722
2.59958 0.11859 4.08901 0.251269 -1.238555 -0.755083
4.87940 7.35759 4.10367 0.501639 -0.434975 -0.419013
2.63654 6.65644 2.80762 0.869678 0.481749 -0.486513
0.84454 4.90371 0.11803 0.677445 1.455727 0.031910
3.42364 8.88448 6.75710 0.761306 -0.218166 -0.092973
5.01851 7.26404 6.89040 -0.310539 1.525792 -1.964399
2.67547 6.64319 5.44324 -0.651097 -0.035469 0.949328
1.05312 5.08140 8.17825 -0.119772 0.963477 0.094601
2.79385 0.13837 9.32824 -0.342629 -0.773928 1.599066
5.10721 7.35012 9.45196 -1.409248 1.480896 0.379808
2.76221 6.64852 8.12453 -0.842916 0.364343 0.912111
4.89016 0.54314 5.39194 -0.820958 0.402790 0.921573
7.43121 4.55488 1.53600 0.451720 -0.549850 -2.132495
8.93356 2.89658 1.43281 -0.042535 0.087260 -0.996551
6.61421 2.26615 0.15638 0.754149 -0.542226 -0.236175
4.91351 0.74088 2.77271 0.276577 -0.554743 -0.046222
7.49724 4.61151 4.02828 -0.367007 -0.634131 0.892614
8.95579 2.99461 4.06774 1.012462 -1.360446 0.657063
6.58552 2.28273 2.76676 1.150053 0.113819 0.342654
4.89544 0.46040 0.15306 0.308359 1.334670 -0.045706
7.51919 4.61303 6.76635 -0.504591 -1.233217 0.259160
9.04079 2.95864 6.90277 -0.493516 0.573548 -2.185557
6.67142 2.30674 5.47779 0.758602 -0.345294 -0.422278
5.09822 0.77824 8.16158 -0.334045 -0.015231 0.049392
7.50151 4.60125 9.41841 -0.000228 -0.253753 1.491670
9.10692 3.04045 9.50091 -0.951959 -0.817980 -0.772966
6.74931 2.35888 8.12369 -1.242870 -0.933235 0.484828
5.21246 5.04227 5.38133 0.617448 0.453864 1.125281
7.73005 8.96832 1.39957 0.053091 -0.212590 -0.518799
9.48183 7.26841 1.29424 -1.451408 0.265290 -0.617471
7.02089 6.74139 0.16449 0.038816 -1.029266 -0.447806
5.51766 5.43321 2.78311 0.479013 0.255345 1.012320
7.75667 9.00520 4.19265 0.287284 0.026532 -0.405444
9.32589 7.24427 4.27679 -0.230929 0.919402 0.205991
7.27585 6.75868 2.73388 0.533081 1.257117 0.491866
5.28099 5.10646 0.11493 0.085630 -0.730330 -0.516034
7.65666 8.96336 6.70986 2.377324 -0.276566 -0.053382
9.38389 7.22421 6.69526 -0.057376 0.208980 0.064583
6.97128 6.63397 5.46969 0.306738 0.599726 0.272005
5.64561 5.46529 8.20603 -1.080805 -0.955466 1.010772
7.81747 9.00829 9.58394 -0.642571 0.586205 -0.740758
9.36735 7.23807 9.60757 0.924305 -1.044514 -0.081975
7.37542 6.74993 8.10976 -0.395356 1.538705 0.926024
8.60175 5.52166 2.88586 3.199324 0.270137 -0.109075
1.30845 4.13464 8.24625 0.214133 -0.159685 -0.150909
9.46150 8.84799 2.68621 0.358960 -0.164037 0.408391
9.56033 8.75300 8.17471 0.843402 1.078575 -0.220638
4.40495 4.49294 2.77944 -0.194016 -0.533282 0.512563
4.81328 4.27488 8.09084 -0.334160 -1.084849 0.159118
6.06206 8.72601 2.65442 -0.297443 -0.555836 0.457405
6.05317 8.70904 8.17153 0.333661 0.084731 -0.259951
-----------------------------------------------------------------------------------
total drift: -0.009567 0.007269 -0.003064
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -738.2572098635 eV
energy without entropy= -738.2698417293 energy(sigma->0) = -738.26142049
d Force = 0.1081045E+01[-0.126E+01, 0.342E+01] d Energy = 0.5720404E+00 0.509E+00
d Force = 0.1725730E+02[ 0.662E+01, 0.279E+02] d Ewald = 0.3787156E+01 0.135E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 20544 0
maximum distance moved by ions : 0.26E-01
--------------------------------------- Ionic step 32 -------------------------------------------
RANDOM_SEED = 569612804 21186 0
--------------------------------------- Ionic step 33 -------------------------------------------
--------------------------------------------
Iteration 33( 1) number of electron 520.0000177 magnetization
--------------------------------------------
Iteration 33( 2) number of electron 520.0000177 magnetization
--------------------------------------------
Iteration 33( 3) number of electron 520.0000177 magnetization
--------------------------------------------
Iteration 33( 4) number of electron 520.0000305 magnetization
--------------------------------------------
Iteration 33( 5) number of electron 520.0000304 magnetization
--------------------------------------------
Iteration 33( 6) number of electron 520.0000304 magnetization
--------------------------------------------
Iteration 33( 7) number of electron 520.0000304 magnetization
--------------------------------------------
Iteration 33( 8) number of electron 520.0000304 magnetization
--------------------------------------------
Iteration 33( 9) number of electron 520.0000304 magnetization
--------------------------------------------
Iteration 33( 10) number of electron 520.0000304 magnetization
--------------------------------------------
Iteration 33( 11) number of electron 520.0000304 magnetization
--------------------------------------------
Iteration 33( 12) number of electron 520.0000304 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 5.5353597 -3.0636873 -9.4329800 30.6234331 -5.5858402 -4.4422781
in kB 10.4940216 -5.8081864 -17.8831913 58.0563845 -10.5897234 -8.4217404
external PRESSURE = -4.3991187 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 9.33 kB
total pressure = 4.93 kB
Total+kin. 20.242 5.747 -11.191 56.273 -9.922 -7.403
energy-cutoff : 400.00
volume of cell : 845.11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.96847 3.81949 0.00216 1.223131 0.016459 1.723312
1.44293 1.38627 1.41264 -0.083724 1.638231 -1.579396
3.60366 3.41768 2.61969 0.666958 1.732228 1.242275
1.46894 1.44244 4.12580 0.002403 1.615343 0.462878
3.88220 3.84163 5.43376 1.050501 0.568491 -2.324450
1.43021 1.51515 6.78502 0.214264 -0.301162 -0.249074
3.67571 3.47137 8.09035 -0.002308 0.121879 -0.359353
1.53956 1.56736 9.51630 -1.793162 -1.133535 -1.738397
4.39278 8.37500 0.04478 1.144211 -0.883541 -0.104335
1.75617 5.87502 1.36054 0.294737 -0.564013 1.894175
3.77171 7.85892 2.70798 2.176153 0.587262 1.458430
1.77374 5.88804 4.29100 0.462454 -0.686617 -3.123422
4.40362 8.37487 5.41776 0.643419 -0.008453 -0.262885
1.76049 5.88799 6.76036 0.688498 0.729370 -0.808632
3.92551 7.84068 8.06614 -0.209274 0.717443 0.700670
1.88514 5.94711 9.61846 -1.449293 -1.094091 -2.288690
8.37043 3.93017 0.05028 0.361695 -0.093947 1.806615
5.76601 1.44937 1.38854 0.304355 0.734621 0.207398
7.89561 3.33472 2.72221 0.614836 2.145127 0.334003
5.76092 1.53827 4.22255 1.066117 -0.785944 0.006451
8.44684 3.96197 5.39480 -0.466181 0.210627 0.184946
5.82823 1.61611 6.75077 0.338096 -2.093405 -0.469519
7.92718 3.48987 8.11795 1.685880 2.004902 0.139733
5.90709 1.54611 9.62002 -0.112883 -1.094630 -0.895210
8.74563 8.31535 0.07496 0.941015 0.496955 0.016096
6.21250 5.97001 1.45174 -0.076323 -0.008906 -1.458648
8.46041 8.01014 2.77040 0.973875 0.429760 0.369700
6.23004 5.91534 4.20049 -1.640236 -0.381107 -0.344542
8.83674 8.44132 5.43132 -0.084715 -0.418997 1.437444
6.24422 5.95762 6.83339 1.777752 1.031500 -1.997169
8.52727 7.99360 8.14905 -0.701820 -0.129082 -1.191257
6.31510 6.10960 9.55186 1.049020 -0.479405 -0.470532
0.52788 0.63168 5.47484 -1.955804 -0.817509 -0.395995
2.99454 4.47329 1.30394 -1.566874 0.257451 -0.985278
4.55745 2.77950 1.31617 0.266578 -0.907825 0.114774
2.25244 2.12032 0.12826 -0.401758 -0.130958 -0.487880
0.72955 0.99811 2.76884 -0.779893 -0.968262 0.983016
2.80057 4.40740 4.27617 -0.036486 0.176283 -0.798645
4.65707 2.76539 4.22658 -2.258011 0.796663 -1.249044
2.43968 2.32280 2.64640 -0.848870 -1.274661 1.090661
0.43533 0.52396 0.04583 0.200940 0.514154 0.186159
2.96238 4.54153 6.69523 -0.141805 -0.797016 1.873599
4.46343 2.72226 6.57205 0.399148 -0.908924 2.249890
2.27819 2.11020 5.45877 -0.401025 1.253353 -0.041987
0.77245 0.91734 8.12795 1.856206 1.910823 1.780159
3.02979 4.41579 9.48925 -0.521971 1.264542 0.062999
4.56938 2.59061 9.63395 -0.754993 1.988991 -0.780739
2.40709 2.44293 8.16105 -0.428199 -0.744214 -0.517240
0.80940 5.01980 5.43102 -0.138929 -0.328143 1.394759
3.34647 8.89340 1.33188 -0.408966 0.491094 0.833443
4.86854 7.34750 1.45468 1.077067 -0.129256 -0.409690
2.74847 6.52226 0.07118 -0.793274 0.833615 0.394352
0.90174 5.36451 2.82602 -2.521545 -1.290363 -0.844357
2.59697 0.15472 4.09459 0.889255 -2.350650 -0.969830
4.92992 7.36234 4.11920 -0.489557 0.386950 -0.509373
2.66665 6.70130 2.80765 -0.332130 -0.417590 -0.332599
0.84912 4.89770 0.10969 0.471852 1.370264 0.036181
3.40683 8.92289 6.75696 1.047963 -0.396627 0.220205
5.01284 7.30829 6.86492 -0.406695 1.072936 -0.966392
2.68711 6.63655 5.47533 -0.806712 0.131131 0.648030
1.01681 5.06285 8.17711 0.368795 1.071406 -0.255230
2.78182 0.13800 9.34468 -0.358336 -0.821105 1.248368
5.13478 7.39926 9.48275 -2.059035 1.143119 -0.533975
2.73679 6.66303 8.12808 -0.598041 0.255549 0.928283
4.89152 0.55211 5.38652 -0.737218 0.447729 1.171048
7.39801 4.60042 1.53799 1.218033 -1.424214 -2.081245
8.93457 2.89591 1.44727 -0.375693 0.557648 -1.392254
6.60280 2.31597 0.17659 0.683715 -1.042106 -1.080134
4.94190 0.68938 2.78280 1.114876 -1.880330 -0.533895
7.47556 4.62191 4.01558 0.140974 -1.034807 1.261632
8.98966 2.99253 4.04102 0.254780 -0.685775 1.411903
6.63301 2.26788 2.78380 0.230084 -0.276061 -0.091922
4.91180 0.48663 0.15589 -0.806016 0.859462 0.114096
7.52889 4.62265 6.75201 -0.587250 -1.379607 0.679317
9.05879 2.95984 6.89664 -0.546986 0.842299 -2.000278
6.68551 2.31343 5.47423 0.216881 -0.429176 -0.014262
5.08674 0.74014 8.18223 -0.483157 1.386696 -0.512705
7.50557 4.64207 9.43731 0.496731 -1.168685 0.947190
9.11067 3.02978 9.50552 -1.372706 -0.388010 -0.676296
6.74889 2.36846 8.09649 -1.253317 -0.618308 0.963745
5.20916 5.07899 5.37384 0.244227 -0.328420 1.572384
7.73221 8.96377 1.35150 0.124621 0.123739 0.595114
9.45195 7.30994 1.27315 -0.639361 -0.695919 -0.036047
7.01854 6.77081 0.14547 -0.028700 -0.986063 0.470602
5.52212 5.43302 2.78977 0.426076 0.673032 1.014258
6.96990 0.12999 4.20782 0.092161 -0.342853 -0.710456
9.34387 7.23226 4.26531 -0.684838 1.928893 0.340266
7.27948 6.77362 2.74046 1.726906 0.848509 0.689423
5.29992 5.13389 0.10042 -0.462519 -0.842305 -0.366164
7.67341 8.99195 6.73183 1.943759 0.035672 -0.762649
9.35469 7.22237 6.68784 0.405392 0.451489 0.259507
6.98650 6.65249 5.48153 -0.044817 0.191361 -0.307858
5.67733 5.45757 8.21474 -1.809459 -0.830130 0.448997
7.78153 9.03804 9.56316 0.387738 0.417355 0.221814
9.33633 7.25702 9.58896 1.559427 -1.269250 0.288215
7.39317 6.79575 8.12029 -1.487219 0.614041 0.707964
8.38492 5.79992 2.90654 2.174250 -0.187103 -0.363293
1.36418 4.14863 8.11260 0.108106 -0.452238 0.253198
9.52053 8.86808 2.68632 -0.386715 -0.649320 0.411898
9.56301 8.88645 8.18657 -0.790728 -0.706295 -0.285232
4.38739 4.52042 2.79993 -0.101725 -0.598910 0.713801
4.79525 4.21236 8.13129 0.789676 -0.025458 -0.035697
6.16986 8.64773 2.67762 -1.224707 1.698899 0.526535
5.95464 8.68246 8.13605 0.856307 -0.086900 -0.101950
-----------------------------------------------------------------------------------
total drift: -0.000064 0.007166 -0.004190
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -737.5349983152 eV
energy without entropy= -737.5599966805 energy(sigma->0) = -737.54333110
d Force =-0.6493348E+00[-0.208E+01, 0.782E+00] d Energy =-0.7222115E+00 0.729E-01
d Force = 0.2978643E+02[ 0.169E+02, 0.426E+02] d Ewald = 0.5924972E+01 0.239E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 21828 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 34 -------------------------------------------
RANDOM_SEED = 569612804 22470 0
--------------------------------------- Ionic step 35 -------------------------------------------
--------------------------------------------
Iteration 35( 1) number of electron 520.0000304 magnetization
--------------------------------------------
Iteration 35( 2) number of electron 520.0000304 magnetization
--------------------------------------------
Iteration 35( 3) number of electron 520.0000304 magnetization
--------------------------------------------
Iteration 35( 4) number of electron 520.0000010 magnetization
--------------------------------------------
Iteration 35( 5) number of electron 520.0000008 magnetization
--------------------------------------------
Iteration 35( 6) number of electron 520.0000007 magnetization
--------------------------------------------
Iteration 35( 7) number of electron 520.0000008 magnetization
--------------------------------------------
Iteration 35( 8) number of electron 520.0000008 magnetization
--------------------------------------------
Iteration 35( 9) number of electron 520.0000008 magnetization
--------------------------------------------
Iteration 35( 10) number of electron 520.0000008 magnetization
--------------------------------------------
Iteration 35( 11) number of electron 520.0000008 magnetization
--------------------------------------------
Iteration 35( 12) number of electron 520.0000008 magnetization
--------------------------------------------
Iteration 35( 13) number of electron 520.0000008 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 0.7723081 -10.2463310 -14.9220323 26.7613464 -6.9132967 -5.2016678
in kB 1.4606772 -19.3790320 -28.2222525 50.6141160 -13.0752166 -9.8379885
external PRESSURE = -15.3802024 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 8.23 kB
total pressure = -7.15 kB
Total+kin. 11.338 -11.080 -21.700 50.428 -12.882 -9.618
energy-cutoff : 400.00
volume of cell : 847.12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.03839 3.88607 10.71671 1.346906 0.399119 1.902683
1.46234 1.41806 1.40948 -0.825138 0.791774 -0.551606
3.60325 3.42913 2.61314 1.100415 2.600811 1.448249
1.43804 1.44745 4.13489 -0.284028 1.138026 -0.476587
3.89189 3.83356 5.45274 0.177859 1.208863 -3.152550
1.44846 1.52431 6.77968 -0.766415 -0.961525 0.888146
3.67051 3.46731 8.08092 0.671015 1.227605 0.397857
1.52081 1.56800 9.51551 -1.773831 -1.362406 -1.000041
4.38168 8.38701 0.05890 1.479760 -0.456222 -0.546917
1.74081 5.86896 1.37633 0.550652 0.078835 0.487599
3.79331 7.86725 2.71887 2.252714 1.700097 0.852587
1.79074 5.91468 4.28090 0.236009 -1.151362 -2.193250
4.40590 8.40883 5.43284 0.727199 -0.074361 -0.784353
1.73810 5.88786 6.76963 0.483883 0.900818 -1.237548
3.89858 7.86147 8.06971 0.142150 0.969858 0.733873
1.86532 5.92912 9.59448 -0.925530 -0.415233 -0.840413
8.37466 3.92182 0.05661 0.021346 0.322818 1.662660
5.77638 1.45443 1.38443 0.670752 0.231362 0.248756
7.89608 3.37683 2.71820 0.383701 2.120245 0.676179
5.73970 1.55479 4.21662 2.370419 -1.460233 0.045642
8.44638 3.98060 5.40588 -0.441156 -0.044700 -0.751772
5.81318 1.63534 6.77133 1.284491 -2.569714 -1.030716
7.94583 3.49987 8.11353 1.148634 1.947541 0.618890
5.89727 1.55774 9.60280 0.420104 -1.370142 -0.132939
8.75830 8.33594 0.08300 0.520875 0.896274 -1.740419
6.19727 6.01142 1.46178 0.630346 -0.372759 -2.308255
8.46655 8.03448 2.77401 -0.576899 0.388556 -0.276841
6.21613 5.92134 4.20350 -0.943042 -0.222205 -0.287126
8.81831 8.47083 5.42428 0.475998 -0.730213 2.111675
6.23794 5.97105 6.82232 1.888451 0.974016 -1.415727
8.53725 8.00810 8.13632 -0.883022 -0.151451 -0.833724
6.30055 6.15349 9.54766 1.724186 -0.672438 0.195589
0.53776 0.61288 5.51481 -2.175093 -0.661340 -1.085537
2.99118 4.46843 1.31079 -1.283064 0.468795 -0.801647
4.57510 2.80596 1.33415 0.252864 -1.061905 0.082515
2.24078 2.12701 0.12911 0.198144 0.411314 -0.873631
0.72671 0.98167 2.76164 -0.650269 -0.971910 0.585655
2.78224 4.44658 4.28001 0.423324 -0.365313 -0.075974
4.65050 2.73948 4.18848 -2.910677 1.751005 -0.305711
2.42740 2.33206 2.65816 -0.429247 -0.978830 0.803062
0.46901 0.54299 0.01530 -0.508064 0.157714 0.504182
2.94919 4.54182 6.72503 0.329868 -1.194210 1.395859
4.45313 2.71443 6.59791 0.124784 -0.728676 1.414684
2.26549 2.10850 5.42862 0.124797 1.645017 0.721941
0.75759 0.92929 8.15741 2.476449 2.042329 0.287519
3.03155 4.43109 9.50700 -0.546466 1.196437 -0.537582
4.57605 2.61498 9.62261 -0.857195 1.393687 -0.387493
2.39689 2.45701 8.18637 -0.343797 -0.735460 -0.994417
0.76510 5.03763 5.44199 0.829363 -0.090613 0.997717
3.31522 8.89646 1.30144 0.227694 0.346300 1.516017
4.86454 7.35351 1.43013 1.050867 -0.073542 0.336139
2.72601 6.56519 0.07088 -1.339000 -0.102752 -0.027015
0.88262 5.33390 2.81519 -1.894621 0.105187 -0.570039
2.60570 0.16460 4.08050 1.025612 -2.528739 -0.583294
4.97152 7.38028 4.12932 -0.963707 0.552620 -0.635106
2.69674 6.74055 2.79748 -1.719190 -1.745782 0.030081
0.84518 4.90769 0.09093 0.394908 1.163748 0.396602
3.37259 8.95592 6.74577 1.624340 -0.621680 0.511436
4.99883 7.34410 6.83325 -0.563634 0.893037 -0.212389
2.69062 6.63469 5.50004 -0.885846 0.168559 0.380783
0.98767 5.07101 8.17720 1.317913 -1.283070 -0.621142
2.77374 0.12865 9.36636 -0.324717 -0.681832 0.754470
5.16689 7.44887 9.51077 -2.497752 0.801799 -1.167609
2.70892 6.68031 8.12358 -0.272816 0.228586 0.903937
4.90997 0.56789 5.37792 -1.152319 0.129585 1.522624
7.38652 4.62461 1.53042 1.314459 -1.556987 -1.863859
8.93014 2.91488 1.46528 -0.074326 0.563569 -1.838102
6.60155 2.33566 0.18193 0.643088 -1.061893 -1.398931
4.96885 0.62461 2.79286 0.025835 1.808801 -0.422087
7.44420 4.63605 4.00613 0.746248 -1.686606 1.615198
9.02520 2.99898 4.02878 -0.509805 -0.050524 1.809083
6.67760 2.24263 2.79399 -0.399880 -0.301211 -0.287285
4.92653 0.51562 0.16940 -1.717704 0.506195 0.018656
7.53343 4.62729 6.73445 -0.987625 -1.161389 1.237266
9.07369 2.98372 6.88323 -0.402918 0.603694 -1.692406
6.69038 2.31027 5.46844 -0.266905 -0.356664 0.271289
5.08500 0.72295 8.17890 -0.629909 0.199360 -0.762045
7.51576 4.65590 9.46004 0.572669 -1.390546 0.288127
9.11384 3.01559 9.50982 -1.566131 0.178775 -0.602891
6.74458 2.38142 8.08439 -0.990504 -0.257095 1.045168
5.20381 5.09311 5.38200 0.025734 -0.646793 1.640553
7.73821 8.95793 1.29392 0.264262 0.721534 2.061092
9.43542 7.35938 1.25730 0.266157 -1.874831 0.700020
7.02424 6.79691 0.14651 -0.233993 -1.166439 0.563373
5.51788 5.43685 2.79365 0.570337 1.274561 0.660398
7.00349 0.14171 4.20805 -0.236621 -0.402032 -0.769346
9.36758 7.22373 4.26381 -0.912762 2.264999 0.513660
7.30304 6.80967 2.75367 1.238447 0.472082 0.646615
5.31213 5.15544 0.08331 -0.871359 -0.969316 -0.070622
7.68767 9.01726 6.75706 1.500937 0.070860 -1.620484
9.34482 7.22053 6.68574 0.284405 0.920583 0.465979
6.99583 6.66239 5.47254 -0.267168 0.112341 -0.086984
5.68706 5.45880 8.22180 -1.837022 -0.329751 -0.331067
7.75211 9.06433 9.53959 0.982935 0.250019 0.746901
9.31550 7.26637 9.56663 1.799728 -0.922384 0.411854
7.38556 6.84514 8.13044 -2.206945 -0.109858 0.325119
8.52154 6.04063 2.94356 1.620454 -1.638238 -0.660511
1.34515 4.08647 8.04031 -0.595550 1.698176 0.661518
9.53989 8.78816 2.75313 1.151677 0.773110 0.158775
9.45765 8.98546 8.16397 -0.115151 -0.468088 -0.262897
4.42543 4.56117 2.92401 -1.326773 -1.857206 -0.021263
4.85665 4.15195 8.18660 0.007444 -0.170854 -0.338295
6.08045 8.63813 2.79030 0.254907 -0.957655 0.142844
6.05307 8.64685 8.09951 0.515184 1.422471 0.082409
-----------------------------------------------------------------------------------
total drift: 0.008114 0.016488 0.013061
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -737.3406110943 eV
energy without entropy= -737.3657135171 energy(sigma->0) = -737.34897857
d Force =-0.2241204E+00[-0.190E+01, 0.145E+01] d Energy =-0.1943872E+00-0.297E-01
d Force = 0.9522340E+01[ 0.106E+01, 0.180E+02] d Ewald =-0.1396635E+02 0.235E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 23112 0
maximum distance moved by ions : 0.17E-01
--------------------------------------- Ionic step 36 -------------------------------------------
RANDOM_SEED = 569612804 23754 0
--------------------------------------- Ionic step 37 -------------------------------------------
--------------------------------------------
Iteration 37( 1) number of electron 520.0000008 magnetization
--------------------------------------------
Iteration 37( 2) number of electron 520.0000008 magnetization
--------------------------------------------
Iteration 37( 3) number of electron 520.0000008 magnetization
--------------------------------------------
Iteration 37( 4) number of electron 519.9999927 magnetization
--------------------------------------------
Iteration 37( 5) number of electron 519.9999926 magnetization
--------------------------------------------
Iteration 37( 6) number of electron 519.9999926 magnetization
--------------------------------------------
Iteration 37( 7) number of electron 519.9999926 magnetization
--------------------------------------------
Iteration 37( 8) number of electron 519.9999926 magnetization
--------------------------------------------
Iteration 37( 9) number of electron 519.9999926 magnetization
--------------------------------------------
Iteration 37( 10) number of electron 519.9999926 magnetization
--------------------------------------------
Iteration 37( 11) number of electron 519.9999926 magnetization
--------------------------------------------
Iteration 37( 12) number of electron 519.9999926 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 0.0023177 -10.5320437 -20.6793503 20.7598508 -3.0482398 -4.3004432
in kB 0.0043747 -19.8791499 -39.0321115 39.1840555 -5.7535287 -8.1170527
external PRESSURE = -19.6356289 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 8.30 kB
total pressure = -11.34 kB
Total+kin. 9.659 -11.465 -32.210 39.120 -6.015 -8.848
energy-cutoff : 400.00
volume of cell : 848.84
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.98635 3.82363 -0.00105 1.158309 0.795251 0.927939
1.47481 1.44712 1.40524 -1.307173 -0.170143 0.271911
3.62189 3.44591 2.60934 -1.729127 -1.329652 0.262159
1.41129 1.45252 4.13942 -0.234710 0.614602 -1.070471
3.90586 3.84559 5.45071 -0.431997 1.167777 -2.366646
1.45972 1.52720 6.77731 -1.220327 -0.930120 1.632657
3.67212 3.46888 8.06649 -0.866402 0.846420 1.182041
1.49698 1.56737 9.51300 -1.173275 -1.029139 -0.525761
4.38463 8.39076 0.05976 1.174915 0.005334 -0.295024
1.73710 5.85990 1.39651 1.295659 1.128718 -1.865570
3.82659 7.87056 2.73651 2.036334 2.179917 -0.002639
1.80533 5.93947 4.26560 0.325563 -0.700893 -0.595616
4.41755 8.44585 5.42960 0.387523 -0.371101 -0.561297
1.72271 5.89570 6.76096 0.655953 0.769205 -1.160864
3.86998 7.88944 8.08248 0.566529 0.798987 0.470863
1.84132 5.91484 9.57367 0.036362 0.123590 0.544815
8.38338 3.91334 0.05347 -0.276947 0.662866 1.991369
5.78890 1.45253 1.39302 0.824733 -0.501139 -0.520672
7.88819 3.42057 2.71899 0.245961 1.661716 0.500145
5.74076 1.56280 4.20296 2.266689 -1.837230 0.039538
8.44472 4.00196 5.41420 -0.347035 -0.259268 -1.013128
5.81063 1.64345 6.77351 1.426957 -2.737275 -0.990963
7.96084 3.51186 8.10796 0.499783 1.644156 1.046761
5.89476 1.56297 9.56969 0.235458 -0.852920 0.994337
8.77340 8.35256 0.06395 0.468283 1.071942 -1.558036
6.18807 6.05281 1.45637 1.124340 -0.537060 -1.368289
8.46270 8.06012 2.76713 -0.410572 0.688272 -0.712719
6.20709 5.92690 4.22424 -0.780837 -0.173164 -2.488599
8.80066 8.48564 5.43943 0.906762 -0.718453 1.610827
6.23820 5.99435 6.80386 1.186925 0.571933 0.105666
8.54534 8.01263 8.12808 -1.301385 -1.037890 -0.356857
6.29721 6.18894 9.53497 1.707771 -0.859222 0.786289
0.52171 0.59885 5.54029 -1.919214 -0.363605 -1.341316
2.97484 4.46936 1.30372 -0.992018 0.335744 -0.047760
4.58510 2.80838 1.33501 0.001450 -0.731772 0.623404
2.23282 2.12110 0.11525 0.716939 1.045028 -0.720799
0.71172 0.95817 2.75753 -0.241836 -0.336836 0.255901
2.77862 4.48318 4.29106 0.161705 -0.383693 0.025673
4.60652 2.72735 4.14564 -2.172719 1.456531 0.465592
2.40039 2.32188 2.68011 0.836623 0.313352 0.488518
0.55955 0.64408 10.71218 -1.422080 -0.576761 0.889162
2.93818 4.53719 6.76971 0.578066 -1.221047 0.289689
4.45279 2.70533 6.63267 -0.113941 -0.458235 0.081158
2.24630 2.11876 5.42069 0.372888 1.511906 0.718082
0.75092 0.96090 8.17711 1.662519 0.941179 -0.772390
3.02309 4.45520 9.51108 -0.248923 0.933897 -0.474979
4.57649 2.64307 9.61828 -0.739006 0.953374 -0.344816
2.37075 2.47854 8.19965 0.267265 -0.790719 -1.239016
0.73059 5.05043 5.47064 1.581253 0.191547 0.341394
3.29129 8.89085 1.28641 0.703589 0.428251 1.810741
4.86121 7.34857 1.41075 0.924580 0.085722 0.582776
2.69125 6.61121 0.07382 -1.550550 -0.929028 -0.367827
0.84715 5.31683 2.79072 0.365690 -0.385506 -0.034618
2.61833 0.14879 4.06860 0.611517 -2.003659 -0.103497
4.99485 7.40043 4.11981 -1.149546 0.415238 -0.375143
2.70493 6.76984 2.77681 -2.543064 -2.722525 0.535106
0.84751 4.91717 0.09037 0.126919 0.918572 0.475060
3.35349 8.97151 6.74737 1.673944 -0.389221 0.410038
4.98399 7.38383 6.80457 -0.433940 0.431788 0.244893
2.67741 6.64518 5.52426 -0.810852 0.004764 -0.076072
0.96733 5.08040 8.17544 -0.312985 2.786986 -0.044232
2.75355 0.11899 9.39100 -0.331001 -0.590178 0.202746
5.18086 7.49606 9.52268 -2.471255 0.213532 -1.480548
2.67370 6.68441 8.11970 0.161891 0.609712 0.859372
4.90619 0.57483 5.37434 -0.751534 0.461590 1.479632
7.38676 4.62446 1.51282 1.208573 -1.314195 -1.436346
8.93027 2.93197 1.47232 0.131779 0.465402 -1.758127
6.60832 2.33244 0.17245 0.486905 -1.054607 -1.284352
4.98537 0.56139 2.78810 0.723829 0.224241 0.098435
7.42248 4.66014 4.00764 1.206490 -2.320310 1.668204
9.04638 3.02408 4.02670 -1.005104 0.229598 1.823955
6.70701 2.21967 2.80683 -0.695182 0.012332 -0.412383
4.92107 0.53945 0.16716 -1.786347 0.367688 0.063494
7.51529 4.62393 6.72295 -1.274657 -0.754619 1.528922
9.08337 3.03264 6.86985 -0.370834 0.005546 -1.399694
6.69694 2.29002 5.46818 -0.690611 -0.022294 0.096952
5.07010 0.70874 8.16895 -0.584732 1.176011 -0.691026
7.53291 4.65843 9.48639 0.232653 -1.095812 -0.534271
9.10483 3.02396 9.52077 -1.279270 0.110394 -0.939602
6.72328 2.39258 8.08649 -0.352023 0.130446 0.863755
5.19118 5.10681 5.41330 0.086445 -0.713280 1.253413
7.75265 8.95556 1.25286 0.289149 1.299090 2.611428
9.42115 7.38047 1.25946 0.731781 -2.195712 0.759687
7.03333 6.80662 0.14380 -0.372436 -1.140842 0.312648
5.50865 5.45256 2.78913 0.399769 1.001475 0.831066
7.03077 0.14578 4.20288 -0.650286 -0.130276 -0.270320
9.38189 7.23505 4.27928 -0.554972 1.495309 0.635847
7.31835 6.86077 2.77316 -0.767422 0.459401 0.035799
5.31560 5.16041 0.07402 -1.004305 -0.871177 0.041795
7.71077 9.04056 6.77192 0.651658 0.012353 -2.249551
9.33992 7.22749 6.69889 -0.031242 1.209263 0.690002
7.00684 6.66363 5.45000 -0.242327 0.404421 0.905593
5.67898 5.46284 8.23396 -1.467078 0.116463 -1.486033
7.73395 9.09479 9.51190 1.502679 -0.243526 0.902545
9.31401 7.27601 9.56300 1.591063 -0.298830 -0.222389
7.36349 6.88088 8.15803 -2.047486 -0.230446 -0.224404
8.87902 6.02739 2.88510 -0.011078 -1.259245 -0.242661
1.29707 4.21224 8.05986 0.994113 -2.742110 0.134377
9.60548 8.75672 2.85433 0.412091 0.172344 -0.197932
9.31851 9.06498 8.07486 1.414227 0.713678 0.056237
4.33412 4.46124 3.00167 1.104449 1.472225 0.426254
4.83742 4.11463 8.18320 0.951869 0.624281 -0.277652
6.05339 8.50483 2.91060 -0.009771 1.601672 -0.291359
6.22570 8.71676 8.12104 0.086680 0.262540 -0.066129
-----------------------------------------------------------------------------------
total drift: 0.002431 0.020833 0.026269
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -738.3207750613 eV
energy without entropy= -738.3382496359 energy(sigma->0) = -738.32659992
d Force = 0.5811940E+00[-0.152E+01, 0.268E+01] d Energy = 0.9801640E+00-0.399E+00
d Force =-0.1222711E+02[-0.303E+02, 0.585E+01] d Ewald =-0.3197854E+02 0.198E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 24396 0
maximum distance moved by ions : 0.22E-01
--------------------------------------- Ionic step 38 -------------------------------------------
RANDOM_SEED = 569612804 25038 0
--------------------------------------- Ionic step 39 -------------------------------------------
RANDOM_SEED = 569612804 25680 0
--------------------------------------- Ionic step 40 -------------------------------------------
--------------------------------------------
Iteration 40( 1) number of electron 519.9999926 magnetization
--------------------------------------------
Iteration 40( 2) number of electron 519.9999926 magnetization
--------------------------------------------
Iteration 40( 3) number of electron 519.9999926 magnetization
--------------------------------------------
Iteration 40( 4) number of electron 520.0000003 magnetization
--------------------------------------------
Iteration 40( 5) number of electron 520.0000004 magnetization
--------------------------------------------
Iteration 40( 6) number of electron 520.0000003 magnetization
--------------------------------------------
Iteration 40( 7) number of electron 520.0000002 magnetization
--------------------------------------------
Iteration 40( 8) number of electron 520.0000003 magnetization
--------------------------------------------
Iteration 40( 9) number of electron 520.0000003 magnetization
--------------------------------------------
Iteration 40( 10) number of electron 520.0000003 magnetization
--------------------------------------------
Iteration 40( 11) number of electron 520.0000003 magnetization
--------------------------------------------
Iteration 40( 12) number of electron 520.0000003 magnetization
--------------------------------------------
Iteration 40( 13) number of electron 520.0000003 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -13.7562409 -19.3979636 -23.8619464 16.6859528 -1.8225239 -5.5201951
in kB -25.8889828 -36.5065972 -44.9077276 31.4026445 -3.4299552 -10.3889018
external PRESSURE = -35.7677692 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 8.26 kB
total pressure = -27.51 kB
Total+kin. -15.777 -27.577 -39.177 31.516 -3.096 -10.085
energy-cutoff : 400.00
volume of cell : 851.32
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.99071 3.86041 0.01163 0.844498 0.708739 0.030535
1.50560 1.47755 1.41466 -2.097993 -0.707911 0.922212
3.62620 3.47419 2.61165 -0.731350 -0.123340 0.573070
1.37789 1.42797 4.11883 0.334274 1.472822 0.377435
3.91391 3.87648 5.43358 -1.098934 0.358267 -1.023091
1.46419 1.53161 6.77122 -1.315659 -0.497068 1.735373
3.66820 3.49160 8.05215 0.453017 1.128151 1.905653
1.47097 1.55170 9.52053 0.051215 0.035547 0.236922
4.40200 8.41077 0.06850 0.637827 0.343108 -0.332200
1.73754 5.85785 1.39414 1.268432 1.467938 -2.328183
3.88965 7.89842 2.76800 0.220004 0.383973 -1.493072
1.84859 5.99279 4.25654 -0.933067 -0.796039 -1.120271
4.42928 8.49336 5.41674 0.043506 -1.207855 0.037755
1.71988 5.90217 6.74584 0.517261 -0.102655 -0.323629
3.84053 7.93867 8.09158 0.933636 -0.219809 0.556988
1.81118 5.90149 9.55551 0.803656 0.549749 1.192551
8.38079 3.92477 0.05632 0.440028 0.329797 2.176996
5.81419 1.45912 1.40861 0.756297 -0.389178 -2.083395
7.87351 3.49353 2.72745 1.085971 0.095262 0.329698
5.76351 1.56232 4.19271 1.114838 -1.232654 0.298032
8.44250 4.04729 5.42125 0.262538 -0.831945 -1.084045
5.82999 1.62015 6.75484 0.405541 -1.003995 -0.454709
8.00053 3.55289 8.10027 -0.134995 0.731374 1.336306
5.90676 1.55505 9.50929 -0.610062 1.057108 2.698821
8.80141 8.38939 0.02320 0.969406 0.841922 -0.076468
6.18215 6.09653 1.43874 0.518765 -1.218630 -0.728959
8.45769 8.09403 2.74830 2.936767 2.400588 -0.715549
6.17572 5.91853 4.24586 -0.331110 0.118414 -2.693781
8.77780 8.49926 5.48281 1.801410 -0.902526 -0.164316
6.24103 6.04483 6.78136 -0.118704 -0.127015 2.515170
8.56630 8.01836 8.11164 -0.619325 -1.163241 0.578256
6.30937 6.22030 9.52365 0.473595 -0.536148 0.992832
0.46355 0.59600 5.53671 -0.922311 -0.087280 -0.934075
2.94116 4.48295 1.29532 -0.145923 -0.407555 0.056240
4.60600 2.80524 1.33218 -0.537504 0.023509 1.426227
2.23309 2.11446 0.10400 0.927461 1.398328 -0.658180
0.68032 0.90034 2.77246 0.672921 1.123636 -1.277395
2.76139 4.50259 4.28830 0.199279 -0.089062 0.573918
4.51848 2.72199 4.09693 -0.145867 0.331549 1.001641
2.38004 2.33834 2.69189 0.774687 0.117011 0.265872
0.56764 0.68193 10.67597 -2.414197 -1.788758 1.770605
2.91699 4.52257 6.80852 0.629755 -0.630521 -1.197124
4.45343 2.69922 6.65529 -0.024939 -0.491004 -1.267011
2.22261 2.15912 5.42702 -0.055870 0.078498 -0.491680
0.76642 1.01765 8.19756 -0.048428 -0.942529 -2.465671
2.99601 4.49893 9.50770 0.235332 0.310761 -0.395378
4.55546 2.69124 9.61884 -0.335660 0.519489 -0.779097
2.32227 2.49304 8.17149 1.550600 0.132912 -0.815469
0.71479 5.03992 5.51258 2.075528 1.061774 -0.198403
3.28227 8.90486 1.28395 1.207327 0.254706 2.026411
4.89020 7.35119 1.38578 0.348953 0.409460 1.181173
2.65536 6.63816 0.07384 -1.543252 -1.220017 -0.572904
0.85149 5.28452 2.73496 -1.809825 1.269864 0.787411
2.64950 0.08615 4.04287 -0.638125 0.079745 0.824167
4.99441 7.43102 4.09929 -0.370448 -0.361038 0.310098
2.69150 6.76822 2.74012 -0.667716 -1.146561 1.282518
0.83062 4.95312 0.08820 -0.296115 0.243907 0.147410
3.36025 8.97362 6.73495 0.647007 0.760043 0.364731
4.94322 7.41972 6.76402 0.366036 -0.275324 0.532129
2.66832 6.67306 5.56380 -0.577193 -0.204774 -0.758105
0.93630 5.13112 8.15311 1.255343 -2.515823 0.316447
3.54300 9.04515 9.40652 -0.728674 0.337343 -0.510772
5.14211 7.55441 9.51822 -1.173716 -1.076931 -1.469012
2.64485 6.68579 8.11699 0.686814 1.361568 0.676597
4.88886 0.59013 5.41912 0.210808 1.008700 0.422645
7.41198 4.60088 1.49042 -0.277467 0.273954 -0.896908
8.94059 2.98775 1.46252 0.340633 -0.507934 -0.891217
6.62234 2.34175 0.12794 0.196163 -1.423405 -0.547154
5.01081 0.48498 2.76399 0.484885 1.255376 0.727173
7.40930 4.64700 4.02560 0.335213 -1.209165 1.300783
9.03850 3.08378 4.03112 -0.848916 -0.455271 1.415982
6.71461 2.17153 2.81980 -0.189154 1.250703 -0.628944
4.90115 0.57996 0.18570 -1.294018 0.042589 -0.332067
7.47703 4.61952 6.71582 -1.273623 -0.343023 1.767149
9.11921 3.09393 6.83500 -1.141450 -0.495966 -0.589111
6.70827 2.29780 5.46590 -1.211446 -0.191153 -0.246531
5.05169 0.71933 8.14910 0.905939 -0.004975 -0.591902
7.56415 4.65652 9.51363 -0.749384 0.016307 -1.530267
9.08940 3.02305 9.53514 -0.851731 0.400492 -1.209192
6.70766 2.40716 8.11827 0.570551 0.438386 -0.094863
5.19988 5.12041 5.44252 -0.255320 -0.774576 0.697979
7.78052 8.98167 1.24088 0.414766 1.351483 2.197990
9.41314 7.38181 1.27021 0.266918 -0.983221 -0.172064
7.01863 6.81909 0.15356 -0.053523 -0.956880 -0.221885
5.50282 5.49154 2.80456 1.394403 1.133050 -0.097746
7.86910 9.09192 4.18054 -1.300868 0.261789 0.348734
9.40721 7.26962 4.31301 -0.429850 0.630574 1.095720
7.34894 6.94430 2.78563 -2.152366 -1.766804 -0.276982
5.28749 5.16787 0.07727 -0.488551 -0.564781 0.217661
7.72510 9.09467 6.77064 0.072256 -0.339317 -2.185243
9.32188 7.23687 6.72900 -0.427635 1.440600 0.361333
7.01081 6.66369 5.43757 -0.027008 0.831584 0.792619
5.63394 5.48864 8.26081 -0.358294 0.982580 -2.550709
7.74289 9.12073 9.49458 1.486132 -0.657668 0.705266
9.32139 7.28376 9.55419 0.800330 0.535439 -0.635665
7.28564 6.92810 8.17341 -0.294807 0.613712 -0.840035
8.79330 6.08293 2.72641 1.887329 -2.390623 0.233017
1.36156 4.14554 8.14931 -0.855246 1.676754 0.042057
0.82335 8.57398 2.96456 -1.234138 -0.824227 -0.867848
9.30469 9.12801 8.00264 1.228035 0.186720 0.339131
4.30451 4.58804 3.04827 -0.170178 -0.486198 -0.505086
4.88679 4.19429 8.06578 -0.892796 -0.683156 0.065921
6.19102 8.51056 2.94547 -0.138790 0.928258 -0.476218
6.54715 8.89707 8.07793 -1.695932 0.267193 0.039378
-----------------------------------------------------------------------------------
total drift: 0.004435 0.007572 0.009157
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -738.2793879373 eV
energy without entropy= -738.2910336044 energy(sigma->0) = -738.28326983
d Force = 0.1470956E-01[-0.334E+01, 0.336E+01] d Energy =-0.4138712E-01 0.561E-01
d Force = 0.1408755E+02[-0.529E+01, 0.335E+02] d Ewald =-0.1572441E+02 0.298E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 26322 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 41 -------------------------------------------
RANDOM_SEED = 569612804 26964 0
--------------------------------------- Ionic step 42 -------------------------------------------
RANDOM_SEED = 569612804 27606 0
--------------------------------------- Ionic step 43 -------------------------------------------
RANDOM_SEED = 569612804 28248 0
--------------------------------------- Ionic step 44 -------------------------------------------
RANDOM_SEED = 569612804 28890 0
--------------------------------------- Ionic step 45 -------------------------------------------
RANDOM_SEED = 569612804 29532 0
--------------------------------------- Ionic step 46 -------------------------------------------
RANDOM_SEED = 569612804 30174 0
--------------------------------------- Ionic step 47 -------------------------------------------
RANDOM_SEED = 569612804 30816 0
--------------------------------------- Ionic step 48 -------------------------------------------
--------------------------------------------
Iteration 48( 1) number of electron 520.0000003 magnetization
--------------------------------------------
Iteration 48( 2) number of electron 520.0000003 magnetization
--------------------------------------------
Iteration 48( 3) number of electron 520.0000003 magnetization
--------------------------------------------
Iteration 48( 4) number of electron 520.0000056 magnetization
--------------------------------------------
Iteration 48( 5) number of electron 520.0000052 magnetization
--------------------------------------------
Iteration 48( 6) number of electron 520.0000049 magnetization
--------------------------------------------
Iteration 48( 7) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 8) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 9) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 10) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 11) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 12) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 13) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 14) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 15) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 16) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 17) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 18) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 19) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 20) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 21) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 22) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 23) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 24) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 25) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 26) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 27) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 28) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 29) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 30) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 31) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 32) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 33) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 34) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 35) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 36) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 37) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 38) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 39) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 40) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 41) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 42) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 48( 43) number of electron 520.0000050 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -20.8871226 -25.6534583 -19.7673555 12.7841535 -0.1574983 -8.9421103
in kB -39.0139398 -47.9167237 -36.9223868 23.8788369 -0.2941826 -16.7024899
external PRESSURE = -41.2843501 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.92 kB
total pressure = -33.36 kB
Total+kin. -30.351 -39.587 -30.143 23.594 -0.392 -17.247
energy-cutoff : 400.00
volume of cell : 857.77
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.01913 3.96811 0.04467 -0.332099 -0.314921 -0.273001
1.46100 1.48177 1.46539 0.519126 0.773076 -1.929718
3.54243 3.56579 2.66443 0.006288 -1.441021 -0.186478
1.35312 1.44445 4.10529 0.139852 -0.106047 -0.244055
3.87958 3.94017 5.39854 0.677795 -0.737109 0.538222
1.43982 1.51341 6.72971 0.247519 0.537938 1.045622
3.68328 3.54642 8.13403 -0.329621 0.254266 -0.855668
1.40727 1.53538 9.53334 -0.893569 -0.069366 -1.919329
4.42633 8.50500 0.05220 0.112537 0.084003 0.631116
1.78109 5.94337 1.33958 -0.316060 -0.294435 -0.116524
4.01568 7.97152 2.74721 -1.884002 0.109844 0.331654
1.85547 6.05042 4.23068 -0.592441 0.198343 -0.259329
4.47131 8.54026 5.43528 -0.231482 0.072206 -0.210529
1.77981 5.89012 6.71245 0.007400 1.141559 0.116605
3.83060 8.01098 8.13882 -0.679617 -0.957552 -1.469332
1.78679 5.93894 9.56730 -0.425764 -1.033553 -1.742556
8.43824 3.99747 0.15294 0.161838 1.991622 -2.498619
5.88972 1.44885 1.38662 -1.009734 1.551293 -1.114714
7.92663 3.58240 2.77159 0.751936 -0.430945 -0.194996
5.84879 1.55206 4.17024 -1.196651 -0.980239 0.261124
8.47551 4.05892 5.40620 0.146473 1.577376 1.576817
5.87258 1.63285 6.70789 0.063585 -0.275704 -0.207953
8.03644 3.66220 8.12645 -1.886663 -0.472552 0.183401
5.89283 1.59045 9.52299 -0.341381 0.557855 -0.145758
8.94103 8.56024 10.67762 0.501008 -0.474093 2.297795
6.24049 6.15578 1.40284 0.379197 -0.798951 -0.034950
8.50503 8.18428 2.73740 0.192856 0.035442 0.427352
6.16394 5.98586 4.17044 1.026464 1.077842 3.454297
8.85628 8.53485 5.53849 0.905801 -0.167908 -1.034423
6.24401 6.15259 6.85492 0.231355 -0.522741 -1.297421
8.56770 8.06228 8.14466 -1.618420 -0.140291 -0.847686
6.33659 6.23385 9.51129 -0.621500 -1.216009 -0.663771
0.36788 0.59182 5.43156 0.754478 0.799523 0.550639
2.89866 4.52323 1.22043 -0.662927 -0.193454 0.892270
4.57395 2.87891 1.36655 0.323136 -0.512744 0.107935
2.16688 2.16031 0.01944 -0.549384 -0.583738 2.305510
0.71239 0.79962 2.71041 -0.356246 1.964296 1.531961
2.75437 4.55482 4.23553 0.712102 -0.464876 -0.462071
4.33608 2.71524 4.00468 2.072359 0.155028 1.962433
2.36208 2.38424 2.65933 -1.053231 -0.507845 0.140987
0.29790 0.53572 0.07825 1.377881 0.638315 -1.033291
2.88257 4.50190 6.74783 0.632597 0.355997 -0.671901
4.47633 2.74358 6.63757 0.550430 0.370983 -0.746846
2.13362 2.20487 5.39585 0.110970 -0.211577 -0.688834
0.78089 1.00558 8.12084 -0.661833 -0.160927 0.406585
2.93614 4.60110 9.45077 0.629959 -0.161221 0.363680
4.44009 2.83102 9.57049 1.566421 -1.231398 0.564018
2.42440 2.46804 8.02354 -0.872099 -0.653021 0.977734
0.81603 5.09689 5.47963 -1.453021 -0.658349 -0.799192
3.38962 8.96966 1.37926 0.387952 0.621285 -0.246223
4.94571 7.40646 1.39195 0.291354 0.260952 -0.132418
2.54492 6.61490 0.02405 1.381771 1.559801 0.161275
0.83081 5.20349 2.62560 0.119169 1.307656 2.103717
3.47716 9.06815 4.03246 -0.356181 0.273277 0.655502
5.00627 7.48746 4.12570 0.184809 -1.051324 -0.301466
2.70882 6.74482 2.74755 0.412177 0.268497 0.512973
0.77597 5.00817 0.06879 -0.562307 -0.573042 -0.143164
3.37297 9.08191 6.72487 1.079349 -0.125162 0.305214
4.87810 7.42901 6.72440 0.605261 0.778801 1.279126
2.67128 6.72544 5.56275 -0.598677 -0.382805 -1.553458
0.94370 5.15911 8.09716 -0.481264 0.607946 0.469536
3.45973 9.09460 9.46632 -0.524649 0.156548 -0.509356
5.04918 7.57667 9.46842 -0.760060 0.150725 -0.337855
2.58387 6.82674 8.02210 0.979101 0.534426 2.223793
4.92711 0.69593 5.47213 -0.919268 -0.682019 -0.814066
7.44154 4.68250 1.46639 -0.198766 -0.774475 -0.389096
9.01713 3.08208 1.39749 -0.333735 -1.632885 2.119978
6.64228 2.31250 0.05604 -0.255869 -0.763611 0.959757
4.98678 0.46467 2.78641 1.824487 0.881588 -0.512831
7.44159 4.62107 4.12331 -0.404301 0.230864 -0.821755
9.06690 3.12072 4.08686 -0.443008 -1.098334 -0.851417
6.75452 2.17047 2.79025 0.325357 2.012836 -0.571496
4.81393 0.71837 0.16889 0.196791 -1.043849 -0.851594
7.31778 4.62798 6.78579 1.825093 -0.452717 0.425254
9.06924 3.16565 6.77260 -0.564765 -0.627717 0.537583
6.68342 2.36982 5.36679 -0.415498 -0.097990 0.750292
5.05416 0.78701 8.04712 -0.456866 -0.242942 1.865435
7.54809 4.70867 9.45570 -0.620397 0.801347 0.685507
9.04922 3.09984 9.50288 0.215037 -0.407917 -0.420323
6.75384 2.35417 8.16141 0.494921 1.192511 -0.777146
5.23653 5.11690 5.47541 -0.975796 -0.213988 -1.310865
7.84772 9.09544 1.31397 0.002557 0.042542 0.308858
9.46537 7.38792 1.29924 -1.181059 0.020548 -2.389183
6.95680 6.87892 0.11551 0.812852 -0.479706 -0.588401
5.62562 5.58458 2.75856 -1.458908 -1.460019 -0.389124
7.86384 9.08549 4.21655 -1.002778 0.747401 -1.816744
9.50120 7.53471 4.34369 0.474548 -3.369789 0.339448
7.33406 6.95131 2.71971 0.358080 1.178745 0.341249
5.20426 5.19194 0.04594 1.380660 0.724938 0.307126
7.77752 9.14570 6.63949 0.012210 0.634855 1.288829
9.28483 7.33443 6.77036 0.778962 -0.559181 -0.785940
6.98570 6.72517 5.49360 -0.123356 0.094793 -1.324166
5.57970 5.64151 8.21051 -0.917670 0.006700 0.478118
7.81432 9.14514 9.49857 -0.155215 -0.039899 0.724887
9.35039 7.30148 9.52363 -0.097994 0.697622 0.253493
7.16384 7.10723 8.15186 0.972777 0.365401 -0.080281
8.98131 6.05719 2.74345 0.082301 -1.114204 -0.324883
1.31742 4.27764 8.07038 0.688922 -1.717568 0.161890
0.90290 8.31698 2.78927 0.121667 1.093929 -0.244767
9.50731 8.99791 8.08694 0.869219 1.037093 0.201356
4.33531 4.61600 2.79932 0.784693 1.233560 0.379911
4.79721 4.34855 8.09592 -0.239692 -0.504371 -0.374543
6.39775 8.60451 2.72359 -1.117208 0.842507 0.312674
5.98190 8.78525 8.09945 0.694286 0.571019 -0.318104
-----------------------------------------------------------------------------------
total drift: 0.024693 -0.010578 -0.009071
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -738.7478648697 eV
energy without entropy= -738.7638467800 energy(sigma->0) = -738.75319217
d Force = 0.7034675E+00[-0.979E+01, 0.112E+02] d Energy = 0.4684769E+00 0.235E+00
d Force =-0.3928533E+02[-0.115E+03, 0.369E+02] d Ewald =-0.1200221E+03 0.807E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 31458 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 49 -------------------------------------------
RANDOM_SEED = 569612804 32100 0
--------------------------------------- Ionic step 50 -------------------------------------------
RANDOM_SEED = 569612804 32742 0
--------------------------------------- Ionic step 51 -------------------------------------------
RANDOM_SEED = 569612804 33384 0
--------------------------------------- Ionic step 52 -------------------------------------------
RANDOM_SEED = 569612804 34026 0
--------------------------------------- Ionic step 53 -------------------------------------------
RANDOM_SEED = 569612804 34668 0
--------------------------------------- Ionic step 54 -------------------------------------------
RANDOM_SEED = 569612804 35310 0
--------------------------------------- Ionic step 55 -------------------------------------------
RANDOM_SEED = 569612804 35952 0
--------------------------------------- Ionic step 56 -------------------------------------------
RANDOM_SEED = 569612804 36594 0
--------------------------------------- Ionic step 57 -------------------------------------------
RANDOM_SEED = 569612804 37236 0
--------------------------------------- Ionic step 58 -------------------------------------------
--------------------------------------------
Iteration 58( 1) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 58( 2) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 58( 3) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 58( 4) number of electron 520.0000020 magnetization
--------------------------------------------
Iteration 58( 5) number of electron 520.0000022 magnetization
--------------------------------------------
Iteration 58( 6) number of electron 520.0000022 magnetization
--------------------------------------------
Iteration 58( 7) number of electron 520.0000022 magnetization
--------------------------------------------
Iteration 58( 8) number of electron 520.0000022 magnetization
--------------------------------------------
Iteration 58( 9) number of electron 520.0000022 magnetization
--------------------------------------------
Iteration 58( 10) number of electron 520.0000022 magnetization
--------------------------------------------
Iteration 58( 11) number of electron 520.0000022 magnetization
--------------------------------------------
Iteration 58( 12) number of electron 520.0000022 magnetization
--------------------------------------------
Iteration 58( 13) number of electron 520.0000022 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -16.3187149 -31.4309958 -28.0025509 20.9356115 4.2427473 -7.3226289
in kB -30.3106229 -58.3803973 -52.0123530 38.8861149 7.8805416 -13.6011595
external PRESSURE = -46.9011244 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 8.01 kB
total pressure = -38.90 kB
Total+kin. -21.011 -50.181 -45.494 38.961 8.410 -13.567
energy-cutoff : 400.00
volume of cell : 862.58
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.04747 4.04770 0.13784 -0.238818 -0.391951 -1.280769
1.45192 1.50226 1.46595 -0.906738 0.112911 -0.308061
3.55911 3.55670 2.71917 -1.378947 -1.393632 0.779526
1.42249 1.48631 4.07566 0.491218 1.310916 1.687619
3.90137 3.91796 5.38052 0.702007 -0.600007 1.430451
1.46052 1.55542 6.72760 0.016318 0.547603 0.431898
3.65628 3.61957 8.18001 0.491120 -1.254342 -1.953097
1.28452 1.49631 9.47645 1.612433 -0.462187 1.141338
4.51103 8.57366 0.06943 -1.518405 0.315678 -1.345516
1.80337 5.97950 1.35584 -1.274034 1.156110 -1.625662
3.91276 7.93669 2.72084 -0.140311 1.295091 0.468810
1.82746 6.02201 4.23291 -0.000077 -0.728294 -2.481766
4.48451 8.59552 5.44474 0.086480 0.429738 -0.397840
1.80146 6.00428 6.63529 -0.172263 -0.287665 2.243982
3.81988 8.00570 8.13156 0.893219 1.981966 -0.093002
1.76254 5.96905 9.51897 -0.180263 0.179384 -0.133586
8.43727 4.11027 0.09627 0.750825 0.248096 1.266743
5.87019 1.51830 1.42198 -0.120937 0.391213 -0.788571
7.95678 3.52977 2.84575 0.780896 0.819793 -1.803149
5.81393 1.56838 4.14599 0.233424 0.940320 2.008718
8.53733 4.22083 5.46940 -0.760760 -1.805816 0.053035
5.92879 1.67210 6.67937 -1.147149 -0.045180 1.002311
7.99484 3.64911 8.15150 0.001005 1.015981 -0.420886
5.86807 1.67569 9.51811 1.198573 0.525447 1.342017
8.88505 8.56293 0.00645 0.505515 0.041805 0.383653
6.33148 6.12815 1.40558 -0.164723 -0.226073 -0.327549
8.49229 8.22747 2.72280 -1.828534 0.121165 -0.665736
6.21330 6.05890 4.19106 -0.357959 -0.832125 0.432555
8.96029 8.66003 5.47185 0.779987 0.095522 -0.186692
6.21035 6.13834 6.82127 0.818058 0.868016 -1.410100
8.50587 8.18469 8.16556 0.460310 -0.725595 -0.999867
6.36435 6.18950 9.45833 -0.081987 1.800429 1.673269
0.43906 0.69372 5.45580 -0.622940 -0.922382 -0.243592
2.77947 4.59268 1.20295 1.606852 -1.349798 0.921187
4.54462 2.93722 1.42800 0.675704 -1.464218 -1.312155
2.02862 2.12649 0.10173 0.857946 0.784737 -1.802651
0.78213 0.84355 2.78530 -1.895643 -0.828093 -0.855802
2.89684 4.62355 4.17151 -0.677305 -0.421745 -0.372964
4.40286 2.73072 4.11765 0.596364 1.153491 -0.427275
2.32256 2.39208 2.67122 1.153077 1.241139 0.883326
0.35057 0.52659 0.05040 -0.906912 -0.772781 -0.086662
2.90763 4.62733 6.67108 0.232422 -0.143789 -0.411269
4.53751 2.79660 6.64352 -0.170580 -0.103768 -0.448108
2.15037 2.33218 5.33402 -0.208482 -0.591567 1.243496
0.68391 0.95762 8.07615 0.789459 0.988210 -1.005400
2.95065 4.52118 9.42140 -0.116399 1.732236 2.264101
4.54880 2.87620 9.59960 0.493985 0.771856 -0.546837
2.38933 2.48738 7.99031 -0.490463 0.332379 0.945788
0.78087 5.06621 5.38315 1.199734 1.263270 0.375130
2.69552 0.11454 1.50667 -0.026721 -0.779522 -0.681042
4.98603 7.45195 1.33120 0.002546 0.249561 1.754796
2.58721 6.74824 0.01585 -0.874219 -1.466385 0.102395
0.84883 5.34420 2.70520 -0.487784 0.910600 1.274197
2.62323 0.11778 4.16945 0.435692 -0.988555 -0.977682
5.01000 7.52057 4.13033 -0.086652 -0.363251 -1.514185
2.72649 6.76100 2.70248 -0.052584 0.387580 0.485417
0.70320 5.01317 0.03092 0.667153 -0.117261 -0.353371
2.64852 0.14291 6.75661 -0.872002 0.343390 0.818086
5.02396 7.62513 6.79133 -0.391082 -1.347848 0.268710
2.71026 6.80089 5.43585 -0.827672 -0.756948 0.566849
0.98169 5.11737 8.06836 1.136035 -1.225679 0.269228
2.61689 0.18240 9.43814 -0.356079 0.446214 0.246949
4.89630 7.60118 9.40158 1.675884 -0.328488 1.326802
2.61934 6.88891 8.15330 -0.598803 -1.098849 -1.325405
4.88440 0.74125 5.38385 0.431792 -1.076080 0.922931
7.46534 4.71450 1.43343 -0.221738 -0.443180 0.098902
9.02856 3.10619 1.50208 -0.938183 -0.153794 -0.462667
6.67771 2.28095 0.18415 -0.169745 0.579689 -1.333439
5.06948 0.68368 2.82304 0.134577 -1.841145 -0.524990
7.50817 4.62709 4.12017 -2.055194 2.518038 0.432132
9.05799 3.20728 4.04921 1.709220 -2.061324 1.710377
6.79622 2.30061 2.86138 -1.116354 0.548789 -1.248928
4.78098 0.85366 0.10792 0.253202 -2.253670 0.570063
7.43651 4.69107 6.85784 -0.532540 1.827664 -1.009822
9.00735 3.19129 6.81884 1.238416 -0.495143 -0.821671
6.66057 2.39450 5.43072 0.337486 -0.262914 -1.732954
5.15952 0.90188 8.11539 -0.596474 -0.534081 -0.129965
7.43094 4.81600 9.45855 2.105118 -1.959621 0.005776
9.03965 3.14396 9.48770 -0.855007 0.674723 -0.144859
6.88219 2.44040 8.10647 -1.865359 -0.434625 0.871544
5.21742 5.12770 5.36697 0.607655 0.835132 0.702473
7.77285 9.12308 1.34634 0.290955 0.408789 0.013103
9.40213 7.42998 1.15340 0.062261 -0.066706 1.151634
6.94824 6.93898 0.05709 0.410204 -0.899278 0.218829
5.60687 5.53241 2.77576 1.008264 1.447208 -0.400639
7.85618 9.22565 4.12712 1.090674 -1.397538 0.462136
9.60505 7.50693 4.30684 -1.875751 1.019966 -0.097401
7.42029 6.96579 2.68293 -0.936172 -0.149386 1.175149
5.30223 5.24308 0.02486 -0.926108 -0.692784 1.147731
7.89726 9.23812 6.71236 -0.406066 0.387228 -1.003060
9.36010 7.40019 6.69037 0.508199 0.633982 0.429235
6.96521 6.84476 5.47403 0.128696 -1.021529 -0.300640
5.55984 5.69173 8.20731 -1.141287 -0.526288 -1.470928
7.81909 9.24157 9.53348 -0.360644 0.246228 0.636198
9.37792 7.38107 9.49137 -0.273971 0.200011 0.345443
7.17047 7.24423 8.16850 -0.657845 -1.504495 -0.566779
8.90952 6.15087 2.86050 1.229024 -1.591475 -0.627607
1.41758 4.14753 8.10200 -0.875308 1.716039 -0.361882
9.65738 8.77404 2.68975 2.479806 1.530652 -0.027475
9.48500 9.05924 8.27182 1.304489 0.805974 -0.494850
4.45811 4.52744 2.68903 0.319474 1.388707 0.275432
4.71946 4.43443 7.85463 -0.243692 -0.576966 0.555105
6.16837 8.66239 2.91461 -0.595451 2.620248 -0.456445
6.31804 8.98805 8.07491 -0.436427 -0.410079 0.030492
-----------------------------------------------------------------------------------
total drift: -0.019786 0.015013 0.043819
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -738.8394107239 eV
energy without entropy= -738.8650594906 energy(sigma->0) = -738.84796031
d Force =-0.1035820E-01[-0.106E+02, 0.105E+02] d Energy = 0.9154585E-01-0.102E+00
d Force =-0.8505020E+01[-0.101E+03, 0.837E+02] d Ewald =-0.7327611E+02 0.648E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 37878 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 59 -------------------------------------------
RANDOM_SEED = 569612804 38520 0
--------------------------------------- Ionic step 60 -------------------------------------------
RANDOM_SEED = 569612804 39162 0
--------------------------------------- Ionic step 61 -------------------------------------------
RANDOM_SEED = 569612804 39804 0
--------------------------------------- Ionic step 62 -------------------------------------------
RANDOM_SEED = 569612804 40446 0
--------------------------------------- Ionic step 63 -------------------------------------------
RANDOM_SEED = 569612804 41088 0
--------------------------------------- Ionic step 64 -------------------------------------------
RANDOM_SEED = 569612804 41730 0
--------------------------------------- Ionic step 65 -------------------------------------------
RANDOM_SEED = 569612804 42372 0
--------------------------------------- Ionic step 66 -------------------------------------------
RANDOM_SEED = 569612804 43014 0
--------------------------------------- Ionic step 67 -------------------------------------------
RANDOM_SEED = 569612804 43656 0
--------------------------------------- Ionic step 68 -------------------------------------------
--------------------------------------------
Iteration 68( 1) number of electron 520.0000022 magnetization
--------------------------------------------
Iteration 68( 2) number of electron 520.0000022 magnetization
--------------------------------------------
Iteration 68( 3) number of electron 520.0000022 magnetization
--------------------------------------------
Iteration 68( 4) number of electron 519.9999885 magnetization
--------------------------------------------
Iteration 68( 5) number of electron 519.9999887 magnetization
--------------------------------------------
Iteration 68( 6) number of electron 519.9999887 magnetization
--------------------------------------------
Iteration 68( 7) number of electron 519.9999888 magnetization
--------------------------------------------
Iteration 68( 8) number of electron 519.9999888 magnetization
--------------------------------------------
Iteration 68( 9) number of electron 519.9999888 magnetization
--------------------------------------------
Iteration 68( 10) number of electron 519.9999888 magnetization
--------------------------------------------
Iteration 68( 11) number of electron 519.9999888 magnetization
--------------------------------------------
Iteration 68( 12) number of electron 519.9999888 magnetization
--------------------------------------------
Iteration 68( 13) number of electron 519.9999888 magnetization
--------------------------------------------
Iteration 68( 14) number of electron 519.9999888 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -26.8149864 -34.2071933 -14.8575763 8.6729849 1.2840143 -7.4651078
in kB -49.7090924 -63.4126196 -27.5426816 16.0778082 2.3802803 -13.8386694
external PRESSURE = -46.8881312 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.30 kB
total pressure = -39.59 kB
Total+kin. -40.945 -55.838 -21.983 15.278 1.071 -13.658
energy-cutoff : 400.00
volume of cell : 864.28
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.06487 4.06267 0.11436 -0.473476 -0.177509 0.615151
1.45286 1.56602 1.40405 -0.458976 0.736977 -0.695725
3.63474 3.48606 2.76271 0.335557 3.390005 -0.852153
1.47589 1.57721 4.03740 -0.442854 -0.080770 1.700249
4.00472 3.91208 5.40117 -1.344066 1.840512 -0.090683
1.50723 1.67887 6.74952 0.011818 -1.064419 -1.062308
3.62867 3.58003 8.10421 1.238588 1.508640 0.274483
1.38916 1.41429 9.46820 -0.456342 0.966339 -0.076530
4.48072 8.57754 0.12664 0.652852 0.623735 -1.550232
1.87027 6.03735 1.26382 -1.607001 -1.711924 2.184690
3.83420 8.00699 2.69300 0.071690 -0.127756 1.089377
1.81950 6.01847 4.17484 -0.217584 -0.697983 -0.838287
4.52348 8.65087 5.38033 -0.830197 -0.650537 0.344260
1.82565 6.07830 6.67351 0.825779 -0.151395 0.060672
3.97066 8.05780 8.10229 -0.559790 0.210237 -0.778548
1.69940 5.95786 9.49703 1.312080 0.089601 -1.053625
8.46047 4.21672 0.15197 1.722207 -1.187042 -1.089773
5.85777 1.63991 1.38991 -0.076438 -0.887682 0.413823
7.98300 3.61488 2.85671 -0.039465 -0.061105 -0.732787
5.81242 1.66343 4.16609 0.699230 -1.619758 -0.947404
8.56007 4.23548 5.48610 0.078744 0.720891 -1.075963
5.96109 1.68223 6.68381 -0.770415 -0.289691 0.249040
7.94349 3.67892 8.13830 1.387029 1.302930 0.426715
5.92837 1.72996 9.60798 -0.758102 -1.388313 -1.883670
9.00120 8.57792 0.03384 -1.623119 2.468721 -0.026622
6.31410 6.13583 1.35201 0.670274 0.457464 0.918695
8.49144 8.32703 2.73257 0.031358 0.037875 0.002877
6.17455 6.12601 4.11002 0.943654 0.584139 0.001825
9.07810 8.72262 5.44117 0.212479 1.220492 -0.424331
6.21749 6.18741 6.67374 1.035032 0.953188 -0.074514
8.52274 8.32636 8.05913 0.733135 0.391286 0.241330
6.37434 6.23047 9.42727 -0.409093 0.682143 -1.190682
0.49537 0.67385 5.47078 -0.216376 -0.598101 -0.543986
2.82846 4.52222 1.30800 0.473548 0.763582 -0.409081
4.54679 2.84953 1.35052 -0.282253 0.278928 0.498851
2.11206 2.30553 10.66028 0.439377 -0.640048 1.420288
0.83771 0.84789 2.71217 -1.042922 0.406533 0.651316
2.94005 4.62460 4.18103 -0.240374 -0.671804 -0.153868
4.50769 2.79656 4.13845 -0.467116 0.345586 -0.176664
2.28982 2.54182 2.71074 0.304942 -1.208383 0.413650
0.38163 0.55331 0.02401 -0.288871 -1.288065 0.529004
2.95470 4.63854 6.58406 0.187858 -0.153367 1.879199
4.50723 2.80069 6.62475 0.758779 -0.072530 -0.191830
2.20938 2.40881 5.41660 -0.190458 -1.418694 -1.248464
0.78049 1.05264 8.02502 -0.572410 -0.955597 1.304965
2.98861 4.58765 9.60803 0.070249 0.357828 -2.279281
4.66555 2.96395 9.58709 -0.023980 -0.950500 0.517171
2.34497 2.57361 8.04806 0.353968 0.263938 0.306384
0.73631 5.12667 5.32292 0.586427 -0.615688 1.066274
2.68569 0.16402 1.46249 -1.143793 0.034065 -0.567432
4.90247 7.52032 1.42416 0.884510 -0.148535 -0.395928
2.65206 6.80200 10.62890 -0.028171 0.049418 0.249001
0.83660 5.45603 2.70679 -0.122890 -1.126718 0.761198
2.66485 0.14451 4.03019 0.229385 0.348925 1.122032
4.92592 7.49359 4.02931 0.014798 1.184950 0.509457
2.69330 6.71978 2.69898 1.202195 2.328088 -0.208431
0.72574 5.04821 -0.01407 -0.371364 -0.839593 0.578059
2.68507 0.20391 6.79204 0.495082 -0.562885 -0.493833
5.16168 7.71374 6.78271 -1.728656 -0.820561 -0.210369
2.67742 6.84134 5.43447 -0.392102 -0.794579 -0.415838
1.00040 5.15433 8.05640 1.152246 -0.794899 -0.884901
3.52195 9.19540 9.34337 -0.216664 0.204634 1.024423
5.07111 7.62169 9.45528 -0.505249 -0.069753 -0.268146
2.70987 6.88431 8.08674 -0.165282 -0.270238 -0.400178
4.91371 0.73247 5.44495 0.871834 0.368151 -1.009010
7.45520 4.67631 1.39774 -0.730479 1.190518 1.248810
9.04527 3.18650 1.54082 0.329559 -0.400744 -0.850057
6.71942 2.31740 0.14894 0.211503 1.229095 0.544880
5.07054 0.78230 2.77374 -0.511067 1.285821 0.866393
7.44534 4.71860 4.08920 1.152852 -0.772513 0.255268
9.09214 3.09677 4.16351 -1.413495 1.337217 -0.473406
6.67348 2.45169 2.75811 0.947383 0.474925 0.429417
4.78441 0.79787 0.22565 0.726052 -1.133815 -1.441685
7.48761 4.83639 6.78679 0.539178 -0.908532 -0.164819
9.11479 3.25270 6.80687 -0.970589 0.734932 0.095129
6.67061 2.46836 5.29895 0.032784 -0.591507 2.490243
5.15894 0.88245 8.15545 -0.217800 0.740515 0.160551
7.46309 4.76770 9.50316 -0.586058 1.071424 -1.161199
8.99632 3.20878 9.49545 -0.043699 -0.127413 -0.449749
6.76926 2.54748 8.03314 -0.570013 -0.477439 0.351663
5.24987 5.30066 5.32472 -0.767101 -1.696561 1.540542
7.75435 9.20121 1.35384 1.566416 -0.395614 -0.146698
9.47530 7.45220 1.15660 -0.281036 1.063285 0.549702
6.98745 6.94720 0.05358 0.679430 -0.452690 0.549457
5.60357 5.66290 2.71593 -0.431650 -0.895056 -0.759103
7.93644 9.21125 4.12144 -0.823264 1.257076 0.417252
9.55883 7.57177 4.32312 -0.255738 0.465524 -1.055394
7.39919 6.97345 2.74919 0.637838 1.301733 -0.403877
5.34375 5.30257 0.19776 -1.793754 -1.382501 -1.755992
7.85411 9.30293 6.62834 0.452688 0.003626 -0.873845
9.49909 7.54912 6.66105 -0.836348 0.478385 1.446871
6.94433 6.88083 5.33372 0.985708 0.265727 1.064123
5.58546 5.66769 8.06201 -0.221158 0.360764 1.373007
7.08933 0.38666 9.55746 -0.353507 -1.250003 0.479920
9.36081 7.54303 9.46715 1.110041 -0.812305 -0.849663
7.22901 7.20578 8.06462 0.828265 0.055566 0.408407
8.91154 6.26809 2.89265 0.775060 -1.168680 -0.648053
1.37493 4.18963 7.85401 -0.651755 1.342514 0.850310
9.75517 8.92000 2.69460 -0.510988 -0.302706 -0.304013
9.50390 9.33820 8.07382 -0.502904 -1.246349 -0.166491
4.46175 4.62671 2.70522 -0.302018 -1.161350 0.126297
4.81310 4.29528 8.12035 -0.504119 0.401360 -0.584545
6.11312 8.88293 2.77148 0.235791 -0.835641 -0.116225
6.20397 8.96086 8.15543 0.153368 -0.075389 -0.111449
-----------------------------------------------------------------------------------
total drift: 0.006232 -0.003421 -0.014637
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -739.1373540956 eV
energy without entropy= -739.1651744244 energy(sigma->0) = -739.14662754
d Force = 0.2554002E+00[-0.103E+02, 0.108E+02] d Energy = 0.2979434E+00-0.425E-01
d Force =-0.4696355E+02[-0.127E+03, 0.331E+02] d Ewald =-0.8044800E+02 0.335E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 44298 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 69 -------------------------------------------
RANDOM_SEED = 569612804 44940 0
--------------------------------------- Ionic step 70 -------------------------------------------
RANDOM_SEED = 569612804 45582 0
--------------------------------------- Ionic step 71 -------------------------------------------
RANDOM_SEED = 569612804 46224 0
--------------------------------------- Ionic step 72 -------------------------------------------
RANDOM_SEED = 569612804 46866 0
--------------------------------------- Ionic step 73 -------------------------------------------
RANDOM_SEED = 569612804 47508 0
--------------------------------------- Ionic step 74 -------------------------------------------
RANDOM_SEED = 569612804 48150 0
--------------------------------------- Ionic step 75 -------------------------------------------
RANDOM_SEED = 569612804 48792 0
--------------------------------------- Ionic step 76 -------------------------------------------
RANDOM_SEED = 569612804 49434 0
--------------------------------------- Ionic step 77 -------------------------------------------
RANDOM_SEED = 569612804 50076 0
--------------------------------------- Ionic step 78 -------------------------------------------
--------------------------------------------
Iteration 78( 1) number of electron 519.9999888 magnetization
--------------------------------------------
Iteration 78( 2) number of electron 519.9999888 magnetization
--------------------------------------------
Iteration 78( 3) number of electron 519.9999888 magnetization
--------------------------------------------
Iteration 78( 4) number of electron 520.0000040 magnetization
--------------------------------------------
Iteration 78( 5) number of electron 520.0000039 magnetization
--------------------------------------------
Iteration 78( 6) number of electron 520.0000038 magnetization
--------------------------------------------
Iteration 78( 7) number of electron 520.0000038 magnetization
--------------------------------------------
Iteration 78( 8) number of electron 520.0000038 magnetization
--------------------------------------------
Iteration 78( 9) number of electron 520.0000038 magnetization
--------------------------------------------
Iteration 78( 10) number of electron 520.0000038 magnetization
--------------------------------------------
Iteration 78( 11) number of electron 520.0000038 magnetization
--------------------------------------------
Iteration 78( 12) number of electron 520.0000038 magnetization
--------------------------------------------
Iteration 78( 13) number of electron 520.0000038 magnetization
--------------------------------------------
Iteration 78( 14) number of electron 520.0000038 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -22.6846614 -28.4837524 -12.2021949 -5.4691103 0.1459053 -11.7786436
in kB -42.0363334 -52.7824724 -22.6115579 -10.1346607 0.2703732 -21.8266864
external PRESSURE = -39.1434546 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.32 kB
total pressure = -31.83 kB
Total+kin. -35.322 -44.364 -15.798 -11.352 -1.014 -21.189
energy-cutoff : 400.00
volume of cell : 864.61
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.07171 4.01448 0.08573 -0.371755 1.076292 -0.494068
1.49726 1.61789 1.42448 0.251247 -0.508899 -0.052250
3.60929 3.61945 2.69825 -0.311213 0.598600 0.795199
1.37257 1.59756 4.10186 1.368823 -0.140674 1.020787
4.00006 3.97094 5.39993 -0.505151 1.028569 0.684677
1.46839 1.67442 6.79978 0.655765 -0.784878 -0.106899
3.70243 3.59356 8.15224 -1.182363 0.105075 -1.185485
1.44332 1.37630 9.47240 -0.865440 1.884828 -0.615412
4.53535 8.62578 0.07034 -0.035630 0.100963 0.127829
1.85606 5.98092 1.24730 0.783063 0.622821 -0.207355
3.86805 8.06772 2.67056 -0.164826 0.926143 0.105243
1.79747 5.98826 4.15023 0.600331 -0.086952 0.271175
4.52907 8.68737 5.35330 -1.182083 0.396507 0.590293
1.80748 6.12326 6.62465 0.959323 -0.546277 0.231653
3.98201 8.05034 8.11667 -1.193160 -0.488876 -2.950196
1.64869 5.96679 9.42166 2.128321 0.491911 -0.057063
8.54250 4.22884 0.20507 -0.147518 -0.442055 -3.823781
5.95739 1.66598 1.40063 -1.718262 0.298446 0.769346
7.98890 3.65759 2.78868 0.370803 0.371995 1.592445
5.76273 1.67416 4.14689 1.776575 0.657423 2.187102
8.51274 4.32962 5.42507 2.192033 0.713720 0.799582
5.99993 1.72880 6.67600 -2.480407 -0.660801 1.724856
8.00120 3.79840 8.05463 -0.038560 -0.081638 2.052528
5.95683 1.73271 9.55683 -0.087611 -0.020414 -1.116540
9.01100 8.72929 0.04707 0.923456 0.263861 -1.253363
6.39370 6.12522 1.38003 -0.858333 1.563722 -1.834792
8.48258 8.41838 2.72464 0.043695 0.309300 1.491127
6.24710 6.21378 4.02896 0.903967 0.738507 2.922443
9.13089 8.90593 5.36804 -0.914557 -1.251213 1.150083
6.24908 6.22396 6.61538 0.691227 0.914407 0.020923
8.54925 8.41358 7.98928 1.095965 -1.591609 0.317836
6.37899 6.30249 9.39446 0.118104 -0.304904 -1.109958
0.52419 0.59435 5.45987 -0.706737 0.621921 -0.704929
2.85912 4.54753 1.23722 -0.387389 -0.252326 -0.430701
4.59716 2.86653 1.37486 -0.797295 0.689968 0.395217
2.15302 2.20586 -0.00542 0.050368 0.013543 1.049795
0.79150 0.97493 2.73555 -1.973760 -1.315414 0.014094
2.86849 4.53388 4.11205 0.319956 0.736635 0.778447
4.55394 2.90280 4.08995 -0.414244 0.559640 -0.273281
2.27927 2.56904 2.79899 1.148271 -0.374529 -1.450529
0.46267 0.57370 0.08159 -1.635895 -1.564978 0.141146
2.97963 4.69260 6.60677 0.568394 -0.935730 0.569075
4.54216 2.80559 6.62173 -0.784648 0.788637 0.252626
2.18958 2.26848 5.42189 -0.236643 0.380656 -0.581519
0.67953 1.01666 8.07467 1.470287 0.389927 0.497083
2.97558 4.62581 9.46528 0.700543 -0.733204 -0.094157
4.65125 2.89780 9.58329 -0.735759 -0.178421 -0.240175
2.28925 2.60663 8.07827 1.500097 -0.256077 0.046255
0.80447 5.07394 5.38173 0.110814 0.207087 -0.349826
2.60025 0.12930 1.36355 0.013071 0.600035 0.826144
4.92917 7.57904 1.36456 0.807808 -0.196780 0.341777
2.60007 6.79251 10.54603 0.208558 -0.690624 0.900589
0.94974 5.37448 2.70114 -0.994183 0.515203 -0.596852
2.67643 0.19944 4.03332 -0.272922 0.065089 0.377057
4.92864 7.60040 3.99091 1.555207 -0.776408 0.670033
2.73673 6.87243 2.64496 -1.081429 -0.907517 -0.070618
0.70952 5.01581 0.01246 0.203251 -0.281023 0.758039
2.68311 0.20286 6.78946 -0.169363 0.100276 0.300953
5.02746 7.67178 6.70561 0.649438 -1.005910 -0.291689
2.63312 6.83383 5.34609 0.188956 -0.729727 -0.027105
1.03282 5.16637 8.01290 -1.968402 3.071494 0.021728
3.53549 9.14890 9.36747 -0.486182 0.742546 0.015420
5.12227 7.64886 9.39003 -0.232228 0.019013 -0.059450
2.76738 6.83852 7.96554 -0.071311 0.893500 0.828815
4.93732 0.77563 5.41120 -0.324936 -0.494181 -0.515165
7.47109 4.74063 1.49991 0.985212 0.027703 -0.630005
9.11843 3.21831 1.47094 -0.917209 0.699596 0.464376
6.72314 2.43191 0.18779 0.192105 -0.037228 -1.265461
5.05687 0.83124 2.79812 -0.315944 2.278970 -0.883505
7.55987 4.84874 4.14329 -1.451420 0.053040 -2.812829
9.00492 3.23659 4.17186 0.749303 -1.058665 -0.814208
6.74717 2.51938 2.78841 -0.019778 -0.261171 -0.081633
4.87826 0.79589 0.16758 0.824781 -0.992285 -0.347517
7.59216 4.91561 6.72890 -0.977792 -0.460546 0.827640
9.12525 3.33101 6.77585 -0.649162 -0.383165 -0.098851
6.62976 2.51479 5.43611 0.953534 0.287287 -2.409863
5.14118 0.86418 8.09980 0.876443 -0.428060 1.083922
7.48082 4.90644 9.48206 1.019074 -0.641917 -0.775924
9.00125 3.23524 9.46990 -0.428235 1.013105 0.164895
6.70026 2.60981 8.04698 1.444565 0.489636 0.805728
5.29858 5.27848 5.38186 -0.301512 -0.252819 -0.624977
7.88122 9.33561 1.41151 0.453973 0.131727 -1.441568
9.54622 7.56635 1.11095 -1.147385 0.546491 2.063498
6.99802 6.98406 0.11708 0.637647 -0.546139 -0.703593
5.63362 5.68321 2.68263 -0.499689 -1.102438 0.623649
7.02577 0.33570 4.23017 1.298430 -0.704687 -1.477347
9.59960 7.67099 4.32381 -1.484245 -0.054073 -1.331092
7.35741 7.16470 2.67268 0.183503 -0.097079 0.512111
5.29744 5.29294 0.03404 -0.231393 -0.489452 0.915750
7.05013 0.35336 6.65479 1.081294 -0.618607 -0.110993
9.49255 7.62569 6.71442 -0.192104 0.385010 -1.348046
7.06427 6.89251 5.32656 -0.770920 0.612270 -0.284663
5.67090 5.71099 8.00042 -0.825412 -0.073337 1.722136
7.15454 0.38540 9.56410 -0.848948 -0.059638 0.321645
9.45285 7.57156 9.39609 -0.707545 1.173094 0.318803
7.31523 7.19230 7.99850 0.292705 1.749304 0.878083
9.23540 6.48520 2.63395 -0.063846 -1.541789 0.360320
1.53254 4.39609 7.93684 1.512936 -3.730833 -0.265416
9.73548 8.96733 2.77673 0.555691 0.485192 -0.479888
9.66121 9.26488 8.00214 -1.139943 -0.642226 0.200100
4.33075 4.78791 2.55265 0.427941 -0.554571 0.541709
4.79054 4.39960 8.11980 0.443666 0.454120 -0.369552
6.18666 8.98861 2.70828 0.375511 -2.338236 0.080576
6.27471 8.94596 8.13938 -0.362523 0.839144 -0.475361
-----------------------------------------------------------------------------------
total drift: 0.000830 0.012950 -0.001088
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -739.1755756005 eV
energy without entropy= -739.1872577213 energy(sigma->0) = -739.17946964
d Force = 0.9383600E-01[-0.803E+01, 0.822E+01] d Energy = 0.3822150E-01 0.556E-01
d Force =-0.4814321E+01[-0.564E+02, 0.468E+02] d Ewald =-0.2487667E+02 0.201E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 50718 0
maximum distance moved by ions : 0.16E-01
--------------------------------------- Ionic step 79 -------------------------------------------
RANDOM_SEED = 569612804 51360 0
--------------------------------------- Ionic step 80 -------------------------------------------
RANDOM_SEED = 569612804 52002 0
--------------------------------------- Ionic step 81 -------------------------------------------
RANDOM_SEED = 569612804 52644 0
--------------------------------------- Ionic step 82 -------------------------------------------
RANDOM_SEED = 569612804 53286 0
--------------------------------------- Ionic step 83 -------------------------------------------
RANDOM_SEED = 569612804 53928 0
--------------------------------------- Ionic step 84 -------------------------------------------
RANDOM_SEED = 569612804 54570 0
--------------------------------------- Ionic step 85 -------------------------------------------
RANDOM_SEED = 569612804 55212 0
--------------------------------------- Ionic step 86 -------------------------------------------
RANDOM_SEED = 569612804 55854 0
--------------------------------------- Ionic step 87 -------------------------------------------
RANDOM_SEED = 569612804 56496 0
--------------------------------------- Ionic step 88 -------------------------------------------
--------------------------------------------
Iteration 88( 1) number of electron 520.0000038 magnetization
--------------------------------------------
Iteration 88( 2) number of electron 520.0000038 magnetization
--------------------------------------------
Iteration 88( 3) number of electron 520.0000038 magnetization
--------------------------------------------
Iteration 88( 4) number of electron 520.0000026 magnetization
--------------------------------------------
Iteration 88( 5) number of electron 520.0000024 magnetization
--------------------------------------------
Iteration 88( 6) number of electron 520.0000022 magnetization
--------------------------------------------
Iteration 88( 7) number of electron 520.0000022 magnetization
--------------------------------------------
Iteration 88( 8) number of electron 520.0000023 magnetization
--------------------------------------------
Iteration 88( 9) number of electron 520.0000023 magnetization
--------------------------------------------
Iteration 88( 10) number of electron 520.0000023 magnetization
--------------------------------------------
Iteration 88( 11) number of electron 520.0000023 magnetization
--------------------------------------------
Iteration 88( 12) number of electron 520.0000023 magnetization
--------------------------------------------
Iteration 88( 13) number of electron 520.0000023 magnetization
--------------------------------------------
Iteration 88( 14) number of electron 520.0000023 magnetization
--------------------------------------------
Iteration 88( 15) number of electron 520.0000023 magnetization
--------------------------------------------
Iteration 88( 16) number of electron 520.0000023 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -25.2420413 -27.8196906 -0.4597104 1.6421810 1.5124919 -9.8409658
in kB -46.7849949 -51.5625527 -0.8520527 3.0437091 2.8033361 -18.2397901
external PRESSURE = -33.0665335 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.17 kB
total pressure = -25.90 kB
Total+kin. -38.697 -44.382 5.391 3.038 3.310 -18.092
energy-cutoff : 400.00
volume of cell : 864.43
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.10353 4.13181 0.08413 -0.908668 -1.399674 -0.995964
1.49345 1.60984 1.39798 -1.514567 -0.965010 0.827151
3.56669 3.66455 2.72953 0.314497 -0.245673 -0.773421
1.40518 1.57043 4.14472 -0.918569 -0.726524 -1.380512
4.01424 4.09896 5.32137 0.827556 -1.052546 0.944124
1.44626 1.58455 6.80617 0.474530 1.457481 -2.377590
3.71911 3.60387 8.10984 0.513731 0.526214 -0.185087
1.47594 1.49503 9.37395 0.473361 0.083342 2.653976
4.55709 8.66872 0.07601 -0.121365 0.147654 -1.975702
1.85128 5.98983 1.29402 0.270499 0.552872 -1.439156
3.87193 8.16800 2.67673 -0.237923 -2.417231 0.407738
1.76017 5.94696 4.16691 0.578167 1.758635 -1.395547
4.49615 8.74406 5.37118 1.065687 -0.909453 0.756088
1.82654 6.08057 6.63674 0.822440 -0.450833 -0.039272
3.89324 7.98982 7.97007 1.324256 2.402255 1.230347
1.75563 6.01673 9.40499 0.263013 -1.257582 0.217213
8.61770 4.26362 0.04425 -0.843936 0.561690 2.146273
5.92569 1.72250 1.43284 0.229675 1.010314 -2.802706
7.99821 3.70102 2.81841 -0.293322 0.609491 -2.140443
5.91501 1.63946 4.15650 -0.690583 2.651408 1.559012
8.61324 4.44498 5.39799 -0.589958 -1.733571 1.418731
5.92528 1.81880 6.69947 0.300694 0.277349 0.164636
8.02889 3.89694 8.15687 -0.383394 -2.121495 -1.802634
5.98667 1.73178 9.47803 0.166719 1.164565 1.439667
9.02068 8.78115 0.02197 1.284346 1.785933 0.118029
6.39129 6.26763 1.35710 -0.744268 -0.196198 -1.167904
8.54549 8.48830 2.76532 0.525849 0.721404 -1.778331
6.34504 6.30035 4.05944 -1.304832 -0.379411 -0.672217
9.07940 8.91177 5.39858 0.478226 0.798067 -0.387059
6.29632 6.20159 6.62047 -1.241184 0.096584 0.544525
8.58501 8.39018 7.98945 1.767924 1.608945 0.878732
6.38266 6.38133 9.27873 0.091685 0.792417 2.449325
0.39474 0.66187 5.39848 0.350742 -0.722707 -0.068076
2.83769 4.55529 1.19211 0.372241 0.115841 2.005988
4.54555 3.01891 1.41774 1.169219 -1.380788 -0.779342
2.20642 2.15561 0.02854 -0.353532 0.606336 -0.055317
0.75654 0.94885 2.74798 0.356137 0.318730 0.343215
2.76478 4.53423 4.14526 0.712103 -0.125836 -0.315568
4.57623 2.92330 4.12698 -0.905401 -0.009827 -0.095155
2.35051 2.49070 2.65772 0.581281 0.211230 1.308279
0.48479 0.51084 0.02910 -0.946208 -0.072708 -0.040514
3.06717 4.69659 6.57589 -1.430083 0.346929 0.859757
4.48689 2.83205 6.65979 0.631004 -0.284160 -0.858777
2.16290 2.22422 5.46170 0.275863 0.794905 -0.722008
0.73810 1.03247 8.06228 -1.459060 -2.060528 0.592116
2.98034 4.57192 9.41028 0.199809 0.797520 -0.105424
4.58814 2.89010 9.49800 0.010517 -0.077957 0.490682
2.31357 2.65173 8.05847 -0.119884 -0.843861 -0.463198
0.85401 5.08222 5.35299 -1.698232 -0.567253 1.203759
3.44348 9.16471 1.35863 0.666556 0.562011 -0.176343
5.02915 7.59131 1.35102 -0.512517 1.023254 0.209888
2.72328 6.65531 10.55473 -0.729725 1.451051 0.958394
0.91858 5.34550 2.66832 0.396546 -0.732492 0.468256
2.66670 0.22737 4.15318 -0.246303 -0.576883 -1.288937
4.99866 7.61009 4.02726 -0.320577 1.233367 0.437604
2.66752 6.90016 2.57274 0.957989 0.473791 1.593430
0.73160 5.00463 0.03909 0.587023 0.666239 -0.312119
2.65456 0.17845 6.85447 0.484851 -0.096082 -1.732958
5.05317 7.61862 6.68432 -0.713185 0.294245 -0.793644
2.61353 6.80046 5.36475 0.020464 -0.259468 -1.083626
1.06761 5.18839 8.01302 0.051756 -1.308999 -1.248336
3.51272 9.20744 9.28879 0.156561 0.234765 0.220825
4.95594 7.62279 9.29444 1.573485 -0.352589 0.984753
2.70268 6.90671 7.91457 -1.420313 -1.156958 0.800954
4.99271 0.75358 5.43687 -0.238630 -0.117209 -0.240600
7.49267 4.85463 1.39724 1.136248 -0.670722 0.492870
9.11675 3.25458 1.44654 -0.889634 0.785267 -0.152362
6.69558 2.50867 0.11078 -0.543199 -0.032365 0.692780
5.10156 0.85962 2.74884 -0.089458 -0.253899 0.769038
7.49372 4.90734 4.04071 1.340259 -0.301260 0.182578
9.03450 3.29952 4.13307 0.765412 0.413189 0.155722
6.73734 2.53050 2.78862 0.788957 0.653914 0.113719
5.01916 0.75674 0.13728 -2.219725 -0.668228 0.493892
7.51031 4.89797 6.77569 1.193943 0.019664 -0.930401
9.10200 3.27545 6.78708 -0.956255 2.546934 -0.654744
6.72020 2.56807 5.39024 -1.138039 -1.235418 0.358831
5.18649 0.91956 8.12657 0.427865 -0.385318 -0.603240
7.61036 4.97330 9.41164 -0.170897 0.305345 -0.845711
9.11752 3.31873 9.36609 0.114512 0.495279 1.158267
6.78663 2.69667 8.16257 -0.033867 -0.585008 -1.061134
5.29118 5.26030 5.29973 0.732024 1.024003 0.549845
7.11076 0.41006 1.35518 0.646310 -0.729732 2.297589
9.54264 7.72574 1.18089 0.272214 -1.400336 1.428059
6.99914 6.98761 0.00246 0.497096 0.198365 0.329978
5.64108 5.81596 2.69942 0.404538 -1.053791 0.101612
7.10641 0.41700 4.20133 0.150161 -1.259266 0.111436
9.52523 7.66148 4.25515 -0.915234 -0.076527 -0.575540
7.36455 7.34626 2.65333 -0.690848 -1.280300 0.807945
5.28324 5.27980 0.01513 0.958043 0.959097 0.342033
7.17526 0.44330 6.73596 -0.881996 0.241417 -0.860526
9.51394 7.77406 6.57166 0.406816 -1.984782 1.821809
7.10025 6.88801 5.39295 0.449986 1.172939 -0.787835
5.67063 5.75693 8.02569 -0.460833 -0.512513 -1.031172
7.94327 9.41786 9.60323 -0.413820 -0.023186 -3.250818
9.49953 7.65543 9.37720 0.597923 -1.417970 0.962433
7.28548 7.38485 8.03526 -0.614984 -0.891179 -0.111100
9.20761 6.41535 2.65544 -1.303449 -0.167678 -0.011555
1.42700 4.18819 7.93684 -0.347103 1.137835 0.303501
9.70823 9.14575 2.89641 0.996826 0.625000 -0.660041
9.66402 9.24929 8.18290 -0.568641 0.130000 -0.413994
4.44057 4.72239 2.81257 -0.000597 0.466016 0.008290
4.77747 4.46335 7.96948 -0.119803 -0.141132 0.224172
6.15966 8.93415 2.69858 0.070188 0.029584 -0.302699
6.25201 8.98927 8.00772 -0.044754 0.340452 0.052621
-----------------------------------------------------------------------------------
total drift: -0.013027 0.009016 0.046129
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -739.4518996738 eV
energy without entropy= -739.4773322408 energy(sigma->0) = -739.46037720
d Force = 0.2962712E+00[-0.103E+02, 0.109E+02] d Energy = 0.2763241E+00 0.199E-01
d Force =-0.1183023E+02[-0.833E+02, 0.596E+02] d Ewald =-0.2522045E+02 0.134E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 57138 0
maximum distance moved by ions : 0.87E-02
--------------------------------------- Ionic step 89 -------------------------------------------
RANDOM_SEED = 569612804 57780 0
--------------------------------------- Ionic step 90 -------------------------------------------
RANDOM_SEED = 569612804 58422 0
--------------------------------------- Ionic step 91 -------------------------------------------
RANDOM_SEED = 569612804 59064 0
--------------------------------------- Ionic step 92 -------------------------------------------
RANDOM_SEED = 569612804 59706 0
--------------------------------------- Ionic step 93 -------------------------------------------
RANDOM_SEED = 569612804 60348 0
--------------------------------------- Ionic step 94 -------------------------------------------
RANDOM_SEED = 569612804 60990 0
--------------------------------------- Ionic step 95 -------------------------------------------
RANDOM_SEED = 569612804 61632 0
--------------------------------------- Ionic step 96 -------------------------------------------
RANDOM_SEED = 569612804 62274 0
--------------------------------------- Ionic step 97 -------------------------------------------
RANDOM_SEED = 569612804 62916 0
--------------------------------------- Ionic step 98 -------------------------------------------
--------------------------------------------
Iteration 98( 1) number of electron 520.0000023 magnetization
--------------------------------------------
Iteration 98( 2) number of electron 520.0000023 magnetization
--------------------------------------------
Iteration 98( 3) number of electron 520.0000023 magnetization
--------------------------------------------
Iteration 98( 4) number of electron 520.0000055 magnetization
--------------------------------------------
Iteration 98( 5) number of electron 520.0000055 magnetization
--------------------------------------------
Iteration 98( 6) number of electron 520.0000054 magnetization
--------------------------------------------
Iteration 98( 7) number of electron 520.0000053 magnetization
--------------------------------------------
Iteration 98( 8) number of electron 520.0000053 magnetization
--------------------------------------------
Iteration 98( 9) number of electron 520.0000054 magnetization
--------------------------------------------
Iteration 98( 10) number of electron 520.0000054 magnetization
--------------------------------------------
Iteration 98( 11) number of electron 520.0000053 magnetization
--------------------------------------------
Iteration 98( 12) number of electron 520.0000054 magnetization
--------------------------------------------
Iteration 98( 13) number of electron 520.0000054 magnetization
--------------------------------------------
Iteration 98( 14) number of electron 520.0000054 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -33.9475969 -25.0124641 1.4677817 -7.7436969 2.4253192 -15.1797482
in kB -62.8417697 -46.3015840 2.7170701 -14.3346705 4.4896065 -28.0998459
external PRESSURE = -35.4754279 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.05 kB
total pressure = -28.43 kB
Total+kin. -54.591 -39.395 8.700 -14.360 4.321 -28.038
energy-cutoff : 400.00
volume of cell : 865.51
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.11738 4.12201 0.10068 -0.012590 -0.857161 -0.672595
1.46500 1.55639 1.42955 0.853311 1.085613 -2.773257
3.59594 3.66891 2.65171 -1.174932 -0.493828 2.488549
1.39519 1.48598 4.05183 0.414898 1.375668 1.818428
4.07796 4.08298 5.29070 -1.161852 1.244262 1.161610
1.47406 1.62236 6.74064 -1.279476 -0.015295 -1.098675
3.67887 3.61153 8.04301 1.733149 1.018362 -0.515238
1.53993 1.56891 9.30617 -1.320465 0.684676 3.558340
4.53027 8.67524 -0.02727 0.280500 -0.377285 2.043738
1.81572 6.03673 1.32063 0.333836 0.351283 -0.041470
3.90916 8.13360 2.75583 0.387025 -0.056976 -1.830596
1.78172 6.01278 4.14755 -1.044963 -0.576733 -0.416670
4.56570 8.73638 5.35459 -0.376067 0.066350 -0.820369
1.90213 6.05018 6.66606 -1.313057 0.286285 -1.574891
3.94036 8.08481 7.91541 -0.492656 -0.602700 1.206358
1.81653 5.92384 9.39570 -0.826162 1.433743 -0.093619
8.67770 4.37569 0.12584 -0.966509 -1.147567 -0.712013
5.92669 1.74860 1.35070 -0.409918 -1.437744 1.619063
7.99882 3.75090 2.74712 1.342458 0.521506 -0.227343
5.93782 1.75216 4.20071 -1.022129 -0.479854 -2.023495
8.60996 4.44052 5.37902 1.005652 0.122418 0.627666
5.89346 1.79444 6.65904 -0.286517 -1.425712 2.920747
8.01786 3.86446 8.09373 -0.417696 -0.542641 -0.673022
6.01642 1.79708 9.47103 0.600228 -1.138014 -0.015046
9.13918 8.79891 0.06527 -0.652149 1.516072 -1.447691
6.21880 6.35999 1.25234 0.859327 -0.387410 1.333156
8.66053 8.54106 2.71871 -1.033691 -1.182590 0.650458
6.38570 6.37185 3.98452 0.642289 0.209696 0.446751
9.09223 9.01052 5.40874 0.628215 -1.477301 -1.045140
6.27961 6.25011 6.59249 1.458980 0.339141 -1.868520
8.67217 8.46062 7.98494 -0.332437 0.106850 1.329707
6.37308 6.44183 9.28708 2.205004 -0.148616 -0.638464
0.37204 0.61871 5.29286 0.784633 -0.325477 0.925016
2.81095 4.59196 1.35653 1.370823 -0.007079 -1.035213
4.59976 3.02033 1.39801 -0.047531 -0.818299 -1.105300
2.12069 2.28649 0.09618 0.213652 -1.001006 -1.429609
0.82894 0.93204 2.68270 -2.201893 -2.083133 1.587251
2.81181 4.52506 4.16419 0.336857 0.971630 -0.893433
4.42942 2.87596 4.17274 2.259304 -0.831628 -0.636766
2.44593 2.38646 2.69647 0.284398 0.988373 -0.056860
0.38829 0.52172 0.00754 0.635172 -0.358680 0.558110
2.98354 4.70848 6.60072 1.934820 -1.650437 0.612285
4.49328 2.81026 6.65185 -0.190333 1.054028 -0.753869
2.13498 2.19869 5.38570 0.428107 0.681777 -0.196827
0.75623 1.01777 8.04362 -0.062422 -0.549626 -1.605512
2.99743 4.62108 9.40038 0.782919 -0.687855 0.320427
4.64211 2.83263 9.50251 -1.954829 1.449550 0.316085
2.36022 2.60185 8.00473 -0.325175 -0.780008 0.343677
0.83778 4.99340 5.39581 -0.595536 1.041276 -0.708184
3.49338 9.12679 1.30739 -0.969166 1.250363 0.230037
4.97724 7.60121 1.34650 0.443557 -0.580759 0.003409
2.66661 6.64388 -0.03238 -0.882041 0.004660 1.371941
0.90342 5.37417 2.68162 0.434399 -1.029096 1.164131
3.50784 9.22522 4.05513 -0.811778 0.163828 -0.490042
5.09693 7.76793 4.00754 0.455026 -1.635628 -0.172711
2.70871 6.95294 2.74159 -0.351443 -1.036747 -0.125523
0.72965 5.03001 0.00073 1.559349 0.127089 0.397725
3.48437 9.19620 6.65893 -0.183021 0.647560 0.135545
5.00260 7.62334 6.59225 0.335748 -0.430911 0.784330
2.58148 6.81102 5.34625 0.483456 0.147903 0.185754
0.99672 5.24307 7.89828 0.842719 -2.611879 2.496897
3.53410 9.21394 9.26115 0.404475 0.155847 -0.525930
5.11179 7.62861 9.32767 -2.191264 0.906819 -0.955140
2.71542 6.85380 8.00264 1.112710 1.061320 -0.062244
4.98875 0.75887 5.41547 0.689405 0.531793 0.412213
7.64557 4.82719 1.39800 -1.793382 2.233078 0.473594
9.07902 3.28211 1.43120 1.837311 -1.156366 0.361861
6.65435 2.60407 0.16583 0.202303 -1.065621 -1.215307
5.17027 0.77693 2.76001 1.037867 0.339244 1.013653
7.56725 4.89565 4.05376 0.274879 -0.543861 -1.025839
9.15113 3.27943 4.12250 -1.241096 1.132353 -0.870804
6.77546 2.62341 2.74227 -1.000865 -0.768266 0.962881
4.96984 0.67886 0.18742 0.223280 1.426033 -0.664734
7.49954 4.89781 6.67717 -0.311605 0.357619 0.062587
9.06283 3.44359 6.75015 1.622905 -1.524790 0.469810
6.66598 2.53352 5.47340 0.548964 1.454477 -1.861385
5.21333 0.87752 8.05245 -2.058475 5.048757 0.121529
7.61672 5.01105 9.29783 0.759205 -0.125594 0.779862
9.19909 3.34732 9.39042 -1.051502 1.666403 0.055232
6.81274 2.61791 8.15504 0.349585 1.023486 -1.351858
5.24805 5.45560 5.27643 -0.013297 -1.463473 0.282507
7.95271 9.44052 1.27905 1.351739 -0.770730 0.536456
9.58653 7.67327 1.32815 -0.705809 1.299929 -0.853207
7.08116 7.07059 0.04994 -0.331562 -0.844773 -0.345692
5.70528 5.76596 2.66608 -0.083516 -0.495939 -0.340019
7.16431 0.47852 4.18542 -0.616833 0.114209 0.078969
9.43944 7.73006 4.20631 0.875685 -0.253567 0.512668
7.38184 7.29996 2.77272 0.484765 1.035339 -0.609446
5.42983 5.31601 0.06774 -1.881232 -0.644885 -0.434683
7.22274 0.52600 6.70732 -0.402136 -0.670039 0.001376
9.58570 7.76420 6.65427 -0.305845 -0.439442 -0.910837
7.20190 6.87181 5.33678 -1.289939 1.290382 0.685621
5.73133 5.70470 7.95468 -1.201643 0.634855 2.144102
7.96375 9.45013 9.39198 0.909860 0.182119 0.906196
9.58039 7.63050 9.46845 -0.558596 0.650238 -0.183099
7.20052 7.52543 8.02596 1.058527 -1.133656 -0.596768
9.05477 6.22921 2.84639 -0.086856 -0.114221 -0.412890
1.27067 4.23159 8.00327 -0.664070 1.657530 -0.745151
9.79566 9.26860 2.80112 0.267291 0.328654 -0.382241
9.80039 9.24720 8.10340 -0.271029 0.067698 0.261130
4.54335 4.66737 2.81673 -0.150933 0.044434 0.177306
4.83340 4.37431 8.07936 -0.253740 0.293540 -0.055478
6.43531 8.86293 2.85791 -0.967450 1.730075 -0.890719
6.34985 9.07225 7.90880 1.803458 -4.788568 0.042833
-----------------------------------------------------------------------------------
total drift: 0.012916 -0.013272 -0.011863
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -738.9541635403 eV
energy without entropy= -738.9664542074 energy(sigma->0) = -738.95826043
d Force =-0.4139067E+00[-0.115E+02, 0.107E+02] d Energy =-0.4977361E+00 0.838E-01
d Force =-0.6100647E+01[-0.881E+02, 0.759E+02] d Ewald =-0.3410257E+02 0.280E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 63558 0
maximum distance moved by ions : 0.16E-01
--------------------------------------- Ionic step 99 -------------------------------------------
RANDOM_SEED = 569612804 64200 0
--------------------------------------- Ionic step 100 -------------------------------------------
RANDOM_SEED = 569612804 64842 0
--------------------------------------- Ionic step 101 -------------------------------------------
RANDOM_SEED = 569612804 65484 0
--------------------------------------- Ionic step 102 -------------------------------------------
RANDOM_SEED = 569612804 66126 0
--------------------------------------- Ionic step 103 -------------------------------------------
RANDOM_SEED = 569612804 66768 0
--------------------------------------- Ionic step 104 -------------------------------------------
RANDOM_SEED = 569612804 67410 0
--------------------------------------- Ionic step 105 -------------------------------------------
RANDOM_SEED = 569612804 68052 0
--------------------------------------- Ionic step 106 -------------------------------------------
RANDOM_SEED = 569612804 68694 0
--------------------------------------- Ionic step 107 -------------------------------------------
RANDOM_SEED = 569612804 69336 0
--------------------------------------- Ionic step 108 -------------------------------------------
RANDOM_SEED = 569612804 69978 0
--------------------------------------- Ionic step 109 -------------------------------------------
RANDOM_SEED = 569612804 70620 0
--------------------------------------- Ionic step 110 -------------------------------------------
RANDOM_SEED = 569612804 71262 0
--------------------------------------- Ionic step 111 -------------------------------------------
RANDOM_SEED = 569612804 71904 0
--------------------------------------- Ionic step 112 -------------------------------------------
--------------------------------------------
Iteration 112( 1) number of electron 520.0000054 magnetization
--------------------------------------------
Iteration 112( 2) number of electron 520.0000054 magnetization
--------------------------------------------
Iteration 112( 3) number of electron 520.0000054 magnetization
--------------------------------------------
Iteration 112( 4) number of electron 520.0000202 magnetization
--------------------------------------------
Iteration 112( 5) number of electron 520.0000203 magnetization
--------------------------------------------
Iteration 112( 6) number of electron 520.0000201 magnetization
--------------------------------------------
Iteration 112( 7) number of electron 520.0000201 magnetization
--------------------------------------------
Iteration 112( 8) number of electron 520.0000201 magnetization
--------------------------------------------
Iteration 112( 9) number of electron 520.0000201 magnetization
--------------------------------------------
Iteration 112( 10) number of electron 520.0000201 magnetization
--------------------------------------------
Iteration 112( 11) number of electron 520.0000201 magnetization
--------------------------------------------
Iteration 112( 12) number of electron 520.0000201 magnetization
--------------------------------------------
Iteration 112( 13) number of electron 520.0000201 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -38.5811456 -26.5041397 10.0901626 -21.0746028 6.0704733 -12.1684792
in kB -71.3995270 -49.0494258 18.6731842 -39.0013476 11.2342160 -22.5193847
external PRESSURE = -33.9252562 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.65 kB
total pressure = -26.27 kB
Total+kin. -64.853 -39.571 25.606 -39.054 11.015 -23.100
energy-cutoff : 400.00
volume of cell : 865.75
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.05506 4.00026 0.09174 1.839983 0.792016 1.336836
1.48777 1.49786 1.42743 0.354774 1.397135 -1.664666
3.59983 3.65283 2.74290 0.502946 -0.670524 -0.784974
1.39031 1.61180 4.01590 1.672005 0.653847 2.215195
4.09690 4.04407 5.36421 -0.235307 1.275254 0.116466
1.43009 1.55107 6.68135 1.809980 1.125793 -1.118089
3.79034 3.60686 8.05342 -0.957790 0.995759 -0.532120
1.39589 1.51109 9.39911 1.314641 0.075765 -0.736727
4.55869 8.72856 0.11470 0.184117 0.634399 -3.115557
1.93335 6.00285 1.46318 -2.304811 -0.305650 -3.050094
3.92725 8.01504 2.66553 0.984543 0.475983 1.452805
1.79568 5.95430 4.08569 -1.376455 0.224900 3.498596
4.54598 8.68094 5.28346 1.225720 0.566938 -0.653627
1.91518 6.05093 6.67327 -1.362753 -0.533309 0.279249
4.00909 8.10951 7.94268 -1.375797 0.338329 0.333258
1.85920 6.03099 9.44846 0.153743 -1.543601 -0.216014
8.74027 4.42707 0.11284 -1.190194 0.579125 0.527879
5.93693 1.78569 1.43299 0.922404 -0.504238 -0.752718
8.09370 3.81016 2.73309 -2.087791 -0.515008 -1.319988
5.87567 1.80724 4.18713 1.038738 -1.213558 -1.352464
8.67726 4.42625 5.42150 -0.000720 1.259565 -1.392867
6.00183 1.79011 6.64556 -0.714822 0.060804 0.787421
8.01770 3.90351 8.06143 -0.512376 -0.593976 -0.687414
5.98026 1.74771 9.44800 0.817212 0.701124 0.462176
9.21914 8.90786 0.04669 -1.671017 -0.565805 0.976460
6.21114 6.26291 1.22446 -0.139651 -2.242678 0.715778
8.70838 8.46294 2.74236 -0.022935 0.382045 -1.154263
6.54714 6.35413 3.89877 0.330142 1.795578 1.566470
9.11721 9.04997 5.33861 0.065283 -1.360727 1.370904
6.28027 6.27903 6.53825 -0.411144 -0.347088 -1.825266
8.70882 8.52398 8.01257 0.363625 -0.069320 -0.490815
6.51606 6.50464 9.20426 0.279657 0.476067 0.014704
0.51384 0.53904 5.41974 -0.556268 0.685135 -0.486198
2.95208 4.63119 1.34799 0.185811 -0.637124 1.325164
4.60342 2.89016 1.34287 -1.634725 0.581775 0.423750
2.21958 2.16855 0.03612 -1.498686 0.102414 1.537109
0.84526 0.90555 2.73928 -1.810793 -1.998089 -0.148387
2.93797 4.64700 4.08340 0.072199 -0.899818 0.420485
4.50556 2.77733 4.04866 -0.924671 1.589873 1.536670
2.42568 2.43551 2.64819 -0.703256 0.647962 0.586253
0.47065 0.46980 0.14121 0.339657 0.624811 -0.689963
3.00795 4.67770 6.64268 0.680910 -0.970541 -0.823773
4.60285 2.93752 6.58712 -0.169614 -0.859277 0.240876
2.23863 2.30964 5.29295 -2.047183 -1.052210 0.739797
0.79988 0.96798 8.02035 -0.758016 -0.091037 0.671834
3.06660 4.62679 9.53412 -0.664030 0.391579 -2.615568
4.60920 2.92218 9.44419 0.520840 -1.100225 -0.053553
2.41500 2.55049 7.97951 -0.092346 0.504058 0.226155
0.78164 4.97437 5.29441 0.360744 0.349892 0.297352
3.45056 9.14092 1.37520 0.857615 -0.186185 -0.372705
4.97407 7.57198 1.31259 0.114807 -0.061160 0.612708
2.61181 6.74133 0.08952 -0.193407 0.362179 0.821709
0.88953 5.20270 2.71380 0.845073 0.089567 0.454942
3.60562 9.16769 3.92487 -0.814343 0.047928 0.435797
5.20197 7.61534 3.90200 -1.766880 0.917594 0.298685
2.64873 6.83340 2.79485 1.378359 0.947611 -0.779515
0.88873 4.90271 0.05212 -0.629449 0.569867 0.087020
3.49244 9.24126 6.59322 0.914951 -0.433344 0.385899
4.88490 7.50980 6.48851 1.029558 0.877412 1.340188
2.59503 6.79007 5.40362 -0.525007 -0.251242 -2.345853
1.13733 5.16702 8.06427 -0.553185 0.934303 -0.523503
3.53763 9.26447 9.28050 -0.227518 -0.396091 -0.174403
5.10248 7.78977 9.28722 0.820283 -1.338290 -0.223977
2.85123 6.82244 7.96253 -0.768517 1.094021 1.367075
5.03251 0.79890 5.46189 -1.172346 -0.799086 -0.623713
7.68497 4.96561 1.44987 0.440297 -0.405271 -1.288903
9.07571 3.23775 1.39842 1.344097 0.362086 -0.118437
6.64324 2.51109 0.16369 1.306661 0.502224 -1.418868
5.21240 0.86128 2.68723 0.061077 -0.581122 1.741883
7.62070 4.95957 3.94249 0.859460 0.108211 1.842536
9.03268 3.31295 4.06010 2.001563 -0.534768 1.170388
6.80882 2.62406 2.77879 0.076812 0.083507 -0.297242
5.04676 0.79900 0.12452 -1.869854 -1.881574 0.570688
7.57020 4.97135 6.64467 0.016138 -0.412219 0.750289
9.17331 3.43178 6.72716 -0.039645 -0.317007 0.308507
6.64262 2.66112 5.38088 0.873401 -0.257285 0.188364
5.16177 0.94582 8.02835 0.631257 0.117045 0.385031
7.61049 5.03526 9.30843 0.184217 0.385137 -0.105917
9.10236 3.44309 9.34118 1.401604 -1.033241 0.705284
6.87754 2.59178 8.04462 -0.176917 1.443235 -0.090449
5.27727 5.30754 5.31758 0.816444 -0.313467 0.272781
8.02684 9.28293 1.20342 -0.410107 1.474126 1.156742
9.57780 7.65655 1.35659 1.673312 0.817032 0.089738
7.07274 6.98012 0.06537 0.113130 0.595463 -0.812852
5.79910 5.71269 2.67611 -1.659002 -0.676085 -1.654670
7.95801 9.49486 4.14628 -1.224815 0.411284 0.416740
9.55209 7.79474 4.22520 0.627433 -0.796791 -0.886816
7.46460 7.29250 2.69134 0.087535 0.382180 0.866680
5.25306 5.27468 0.14731 0.562208 0.093916 -0.244694
7.98737 9.51910 6.60651 0.513302 0.429204 -0.627545
9.46987 7.74931 6.66822 1.792250 -1.668366 -1.704749
7.11025 7.05840 5.32816 -0.492450 -0.989563 -0.180621
5.71327 5.85074 7.96998 -0.302119 0.046791 0.394111
7.32380 0.52720 9.44563 -0.858685 -0.146204 0.080045
9.59136 7.73538 9.43737 0.654676 -0.080397 0.167983
7.33179 7.48497 7.98454 -0.015947 0.006285 0.728756
9.03438 6.04885 2.73265 0.507997 0.219653 -0.245244
1.38324 4.21577 8.01824 0.416946 -0.515825 0.066629
9.53202 9.55953 2.99012 0.347699 -0.476528 -1.309068
9.80933 9.33938 7.87318 -0.089078 -0.082365 0.587053
4.64908 4.50279 2.79828 0.866599 0.794755 -0.029026
4.86957 4.50765 7.99272 -0.716067 -0.291123 0.291151
6.43924 8.99989 2.79432 -0.368539 0.143120 -0.615863
6.39335 9.07643 7.89285 -0.064452 -0.548028 0.089255
-----------------------------------------------------------------------------------
total drift: -0.005049 -0.002766 -0.005436
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -739.1388688016 eV
energy without entropy= -739.1509975524 energy(sigma->0) = -739.14291172
d Force = 0.3049579E+00[-0.117E+02, 0.123E+02] d Energy = 0.1847053E+00 0.120E+00
d Force = 0.1501101E+01[-0.856E+02, 0.886E+02] d Ewald =-0.1737418E+02 0.189E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 72546 0
maximum distance moved by ions : 0.95E-02
--------------------------------------- Ionic step 113 -------------------------------------------
RANDOM_SEED = 569612804 73188 0
--------------------------------------- Ionic step 114 -------------------------------------------
RANDOM_SEED = 569612804 73830 0
--------------------------------------- Ionic step 115 -------------------------------------------
RANDOM_SEED = 569612804 74472 0
--------------------------------------- Ionic step 116 -------------------------------------------
RANDOM_SEED = 569612804 75114 0
--------------------------------------- Ionic step 117 -------------------------------------------
RANDOM_SEED = 569612804 75756 0
--------------------------------------- Ionic step 118 -------------------------------------------
RANDOM_SEED = 569612804 76398 0
--------------------------------------- Ionic step 119 -------------------------------------------
RANDOM_SEED = 569612804 77040 0
--------------------------------------- Ionic step 120 -------------------------------------------
RANDOM_SEED = 569612804 77682 0
--------------------------------------- Ionic step 121 -------------------------------------------
RANDOM_SEED = 569612804 78324 0
--------------------------------------- Ionic step 122 -------------------------------------------
--------------------------------------------
Iteration 122( 1) number of electron 520.0000201 magnetization
--------------------------------------------
Iteration 122( 2) number of electron 520.0000201 magnetization
--------------------------------------------
Iteration 122( 3) number of electron 520.0000201 magnetization
--------------------------------------------
Iteration 122( 4) number of electron 520.0000378 magnetization
--------------------------------------------
Iteration 122( 5) number of electron 520.0000378 magnetization
--------------------------------------------
Iteration 122( 6) number of electron 520.0000378 magnetization
--------------------------------------------
Iteration 122( 7) number of electron 520.0000378 magnetization
--------------------------------------------
Iteration 122( 8) number of electron 520.0000378 magnetization
--------------------------------------------
Iteration 122( 9) number of electron 520.0000378 magnetization
--------------------------------------------
Iteration 122( 10) number of electron 520.0000378 magnetization
--------------------------------------------
Iteration 122( 11) number of electron 520.0000378 magnetization
--------------------------------------------
Iteration 122( 12) number of electron 520.0000378 magnetization
--------------------------------------------
Iteration 122( 13) number of electron 520.0000378 magnetization
--------------------------------------------
Iteration 122( 14) number of electron 520.0000378 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -35.1625803 -21.1549901 10.4786019 -17.1286662 8.7788347 -4.4035781
in kB -65.1630142 -39.2042594 19.4188617 -31.7427079 16.2688666 -8.1606760
external PRESSURE = -28.3161373 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.02 kB
total pressure = -21.29 kB
Total+kin. -56.826 -31.926 24.872 -32.436 16.820 -8.978
energy-cutoff : 400.00
volume of cell : 864.55
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.09856 4.01820 0.12643 -0.609238 0.323814 -0.328797
1.44047 1.49610 1.38571 0.036990 -0.987229 1.551782
3.62026 3.58916 2.72680 0.134239 1.268364 0.951222
1.47010 1.62909 4.01662 -1.120942 -1.329281 -0.854688
4.07599 4.09037 5.42109 0.425844 -0.044659 -2.118059
1.46751 1.52195 6.60458 -0.963968 0.267119 1.623929
3.72081 3.63946 8.04628 1.381287 0.399293 -1.304367
1.39116 1.52614 9.35996 0.777812 -0.374328 -1.236158
4.51811 8.73775 0.02421 -0.008408 -1.491368 0.727942
1.81509 6.00232 1.47500 2.070705 0.074273 -1.932443
3.94907 7.96044 2.68954 -0.203533 0.614393 -0.629691
1.81915 5.91903 4.15677 1.196798 -0.287823 -0.277290
4.59562 8.69792 5.25439 -0.059860 0.250921 0.429848
1.86274 6.06947 6.64330 0.517976 -0.798486 0.410725
3.93031 8.08806 7.94072 0.264504 0.661402 0.134942
1.86553 5.96742 9.50103 0.715076 1.494229 -0.713952
8.83131 4.44074 0.09775 -2.290423 -0.186594 -0.801455
6.00144 1.77393 1.38664 -0.544399 -0.507707 0.429010
8.10410 3.81130 2.67900 -0.114578 -1.154251 0.794839
5.87473 1.81299 4.16515 0.464325 -0.962442 0.031610
8.78409 4.44236 5.34811 -0.619144 0.321825 1.375590
6.01066 1.87217 6.64299 0.170534 -1.834568 0.692138
8.05780 3.86295 8.03491 0.219338 0.787389 -1.714752
6.00059 1.76251 9.45933 -0.751561 -0.230897 -2.080940
9.10342 8.90760 0.05596 0.972207 0.768202 -0.444638
6.24668 6.09217 1.19828 -0.928109 0.259653 0.256162
8.69432 8.47473 2.68835 -1.079839 -0.298210 0.984793
6.64805 6.43634 3.88808 -1.602048 -0.995021 -0.123599
9.15981 8.96384 5.29035 0.207537 1.323204 1.485900
6.20521 6.18695 6.48860 0.782931 -0.703821 -0.695957
8.73663 8.48191 7.96158 0.968123 1.615076 -0.666422
6.56402 6.58357 9.24337 0.293148 -0.387001 -2.971118
0.40750 0.64747 5.43190 0.602014 -1.776427 -0.498095
2.98984 4.69537 1.41829 -0.508440 -1.506492 -1.398576
4.51362 2.87031 1.38172 0.574263 -1.066954 -1.446001
2.22305 2.13658 0.05303 -0.951710 0.406109 0.817147
0.71038 0.90732 2.74005 1.321249 -0.182796 -0.240457
2.95474 4.56434 4.10767 -0.246049 0.432226 0.754205
4.43008 2.82610 4.08890 1.708195 -0.315491 1.030767
2.32075 2.47033 2.72050 0.511827 0.333772 -0.665141
0.50866 0.38453 0.09773 -0.974689 1.133963 0.262472
3.00154 4.63680 6.61046 -0.467502 0.501530 0.123406
4.62083 2.90144 6.53466 -0.729951 0.071237 1.002632
2.13638 2.35998 5.32759 0.218574 -0.549514 0.744941
0.74696 0.97474 7.97636 0.794957 0.416033 0.219275
3.04768 4.61479 9.35032 0.805272 0.435301 2.325278
4.65822 2.91152 9.35769 -0.406238 0.003519 1.587805
2.39918 2.60007 7.99572 -0.577279 -0.781015 -0.096985
0.84261 5.06014 5.32236 -0.682202 -1.379453 0.370499
3.53675 9.10917 1.40327 -0.632938 1.129754 -0.494136
5.01017 7.49854 1.38451 0.281205 0.403981 -1.278684
2.63732 6.74619 0.15202 -1.148164 -1.125316 -0.503745
0.97869 5.13888 2.73979 -0.933756 0.379524 0.905140
3.55685 9.22426 3.95525 -0.155980 -0.734893 0.349978
5.13920 7.63454 3.88508 0.076164 0.199917 1.484879
2.71610 6.79739 2.77994 0.071485 0.383748 -0.118224
0.88871 4.92221 0.07047 0.192285 0.971034 0.611616
3.58544 9.24145 6.65699 -0.722009 0.550329 -0.732512
4.92462 7.54177 6.51825 1.064506 -0.688111 0.646634
2.66700 6.72682 5.32559 -0.188987 0.295253 0.888377
1.16462 5.17751 8.10309 -1.960917 2.654428 -1.196527
3.47666 9.22880 9.26126 0.871264 -0.620350 -0.392412
5.11638 7.74589 9.29745 -0.213188 -0.785014 -0.784294
2.74698 6.91142 7.99122 -0.110032 -0.110242 0.048787
4.95833 0.80873 5.46552 0.890521 0.045841 -1.304173
7.68553 4.91471 1.34608 0.163300 -0.150942 -0.058228
9.23077 3.34660 1.40971 -0.060003 0.380102 -0.473318
6.69605 2.55038 0.09307 -0.096470 0.312421 0.853189
5.23695 0.88857 2.76342 -0.073348 0.522052 -0.089517
7.78568 4.92404 3.98536 -1.287696 2.379846 -0.575701
9.10932 3.27394 4.09897 0.941468 0.700639 -0.679870
6.83127 2.66770 2.70507 -0.284242 -0.106143 0.120703
5.03419 0.66627 0.13004 -0.183510 1.578706 0.186382
7.64437 4.96291 6.65331 -0.539678 0.668058 -0.320257
9.12326 3.39747 6.67283 1.385343 -0.029092 0.748439
6.75968 2.60184 5.35578 -0.874142 -0.137863 -0.674860
5.28711 0.89953 8.00291 -0.236902 0.676599 0.769644
7.71266 5.02916 9.24568 0.538024 0.567809 1.310006
9.22910 3.42443 9.36116 0.061014 -0.423972 0.233374
6.80965 2.73014 7.99974 0.384664 -0.312288 0.425914
5.41434 5.21224 5.28225 -0.728788 0.231245 0.918229
7.97562 9.42963 1.24198 0.147463 -0.576262 -0.055712
9.66362 7.73142 1.39896 -1.286367 0.439150 -1.081010
7.11753 6.97417 0.11266 0.013136 0.160422 0.101561
5.81336 5.67408 2.65427 0.936536 -0.215866 2.327280
7.98383 9.44948 4.13964 -0.222102 -0.325594 -0.995168
9.73252 7.80727 4.13378 -1.332542 0.474963 -0.662121
7.45487 7.29278 2.70596 1.770922 1.173209 0.212782
5.28747 5.19283 0.11063 0.825776 0.461618 -0.073305
8.01704 9.47027 6.50809 0.690849 0.015258 0.658727
9.59054 7.67974 6.58943 -0.152703 0.611939 -0.151048
7.16234 7.02356 5.36608 -1.013859 -0.597581 -0.647220
5.80496 5.82813 8.01263 -0.150542 0.563501 0.009346
7.21287 0.54980 9.45860 1.722029 -1.103100 0.164920
9.68455 7.81725 9.42232 -0.687560 -0.694643 0.893582
7.38976 7.55420 8.05239 -0.722405 -0.960071 0.698506
9.17107 6.05457 2.96248 0.364495 -0.229289 -0.636701
1.61269 4.35951 8.15345 0.597563 -3.182505 -0.377959
9.53335 9.50259 2.63010 0.993515 0.826353 0.268789
9.81468 9.37757 7.92880 -0.694108 -0.510607 0.065576
4.60504 4.55062 2.69827 0.486494 -0.063591 0.519861
4.78915 4.56656 7.85449 -0.728043 -0.701310 0.507452
6.21949 8.93531 2.71701 0.187806 0.315707 -0.104565
6.44493 8.97122 7.95294 0.080490 0.271212 -0.345547
-----------------------------------------------------------------------------------
total drift: 0.012951 -0.009007 0.002141
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.1719229897 eV
energy without entropy= -740.2008851690 energy(sigma->0) = -740.18157705
d Force = 0.1114279E+01[-0.842E+01, 0.106E+02] d Energy = 0.1033054E+01 0.812E-01
d Force = 0.2620488E+00[-0.582E+02, 0.587E+02] d Ewald = 0.4959824E+01-0.470E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 78966 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 123 -------------------------------------------
RANDOM_SEED = 569612804 79608 0
--------------------------------------- Ionic step 124 -------------------------------------------
RANDOM_SEED = 569612804 80250 0
--------------------------------------- Ionic step 125 -------------------------------------------
RANDOM_SEED = 569612804 80892 0
--------------------------------------- Ionic step 126 -------------------------------------------
RANDOM_SEED = 569612804 81534 0
--------------------------------------- Ionic step 127 -------------------------------------------
RANDOM_SEED = 569612804 82176 0
--------------------------------------- Ionic step 128 -------------------------------------------
RANDOM_SEED = 569612804 82818 0
--------------------------------------- Ionic step 129 -------------------------------------------
RANDOM_SEED = 569612804 83460 0
--------------------------------------- Ionic step 130 -------------------------------------------
RANDOM_SEED = 569612804 84102 0
--------------------------------------- Ionic step 131 -------------------------------------------
RANDOM_SEED = 569612804 84744 0
--------------------------------------- Ionic step 132 -------------------------------------------
--------------------------------------------
Iteration 132( 1) number of electron 520.0000378 magnetization
--------------------------------------------
Iteration 132( 2) number of electron 520.0000378 magnetization
--------------------------------------------
Iteration 132( 3) number of electron 520.0000378 magnetization
--------------------------------------------
Iteration 132( 4) number of electron 519.9999886 magnetization
--------------------------------------------
Iteration 132( 5) number of electron 519.9999886 magnetization
--------------------------------------------
Iteration 132( 6) number of electron 519.9999886 magnetization
--------------------------------------------
Iteration 132( 7) number of electron 519.9999886 magnetization
--------------------------------------------
Iteration 132( 8) number of electron 519.9999886 magnetization
--------------------------------------------
Iteration 132( 9) number of electron 519.9999886 magnetization
--------------------------------------------
Iteration 132( 10) number of electron 519.9999886 magnetization
--------------------------------------------
Iteration 132( 11) number of electron 519.9999886 magnetization
--------------------------------------------
Iteration 132( 12) number of electron 519.9999886 magnetization
--------------------------------------------
Iteration 132( 13) number of electron 519.9999886 magnetization
--------------------------------------------
Iteration 132( 14) number of electron 519.9999886 magnetization
--------------------------------------------
Iteration 132( 15) number of electron 519.9999886 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -35.6696448 -12.1394535 22.1648008 -18.4106506 12.9093852 -0.4742991
in kB -66.1878081 -22.5257027 41.1285167 -34.1623981 23.9543712 -0.8800990
external PRESSURE = -15.8616647 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.07 kB
total pressure = -8.79 kB
Total+kin. -59.745 -15.357 48.727 -34.545 24.876 -0.507
energy-cutoff : 400.00
volume of cell : 863.44
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.08759 4.01196 0.09787 1.255140 -0.346760 0.667194
1.48312 1.44093 1.40164 -1.475597 0.730052 1.295849
3.59691 3.65586 2.71194 1.948325 -1.210833 -0.700090
1.50863 1.53291 4.05767 -1.113741 0.197871 -2.429458
4.01072 4.08339 5.34447 2.996364 -1.250699 0.290379
1.42714 1.50312 6.64276 -0.132124 0.758042 0.717597
3.73447 3.68080 8.00177 2.308589 0.166982 0.935028
1.53360 1.53558 9.32930 -0.970526 0.523059 -0.144360
4.53771 8.63813 -0.01835 1.288668 0.610059 1.717858
1.80069 5.99406 1.41220 -0.618947 -1.111722 -1.349568
3.95303 7.97055 2.67321 0.229464 0.709187 -0.037861
1.83391 5.91934 4.12316 -0.780664 0.638129 0.245154
4.57628 8.74681 5.30810 1.093351 -0.935876 -0.127592
1.89203 6.11380 6.64010 -1.338913 -2.067886 0.975297
3.94975 8.01724 7.91982 0.343419 0.590998 -0.240814
1.91906 6.00377 9.44212 -1.551689 -0.890256 -0.240294
8.81410 4.43774 0.03998 0.057351 0.604607 0.869601
6.12784 1.79286 1.40006 -2.824783 0.430638 -0.293474
8.05931 3.81759 2.73196 1.896054 0.290480 -0.378532
5.93787 1.73575 4.19218 -1.317981 1.046477 -1.621250
8.85401 4.46818 5.33781 -1.830533 0.651494 -0.402408
6.08470 1.87150 6.61929 -1.432573 -1.094599 1.971617
8.09711 3.89855 7.95032 0.001158 -0.136706 1.444870
6.02790 1.80046 9.44095 -1.056206 -0.150576 0.143576
9.16072 8.95108 0.02430 -0.584977 0.394003 1.360459
6.29270 6.00804 1.25494 -0.081426 0.951604 -2.196309
8.74444 8.56205 2.71616 -0.708514 -1.489869 -0.768774
6.59970 6.43839 3.90794 1.529384 1.792687 0.961968
9.21473 9.05576 5.29687 -1.512865 -1.733943 0.625404
6.31668 6.08307 6.46669 -0.676032 0.033740 -1.262550
8.81800 8.50466 7.96843 -1.752321 0.151737 0.618332
6.54924 6.62575 9.17171 1.877094 -0.606500 -0.262150
0.38624 0.57244 5.43814 1.322336 0.543196 -0.224016
2.95742 4.56998 1.32668 -1.027259 0.064119 1.074646
4.52627 2.80770 1.30160 0.307507 1.143880 1.401498
2.19365 2.11788 0.10606 0.572730 0.528780 -0.823327
0.72360 0.91494 2.75265 1.525069 -0.793982 0.347109
2.91517 4.55095 4.12370 -0.648025 0.492878 -0.226887
4.55631 2.87343 4.15262 -0.694411 0.603318 -0.016768
2.36486 2.41595 2.74087 0.894230 0.818777 0.269140
0.42040 0.44636 0.06333 0.545290 0.514782 0.610366
3.05937 4.66268 6.63561 -1.003317 0.375011 -0.116579
4.57930 2.88087 6.62589 -0.038071 -0.186086 -0.551745
2.08763 2.32872 5.35829 0.696367 -0.246294 0.599740
0.79484 0.96070 8.01331 -0.315279 -0.240000 -0.435677
3.08029 4.69162 9.47664 -0.190691 -0.764047 -1.656601
4.65050 2.92314 9.47479 -0.695222 -0.079573 -1.506735
2.38985 2.54828 8.03793 0.710950 0.668467 -0.138585
0.86328 5.01300 5.35671 0.337801 0.626132 0.075959
3.51479 9.17883 1.35757 0.500481 -1.640544 0.486149
4.99791 7.50879 1.36473 0.013177 0.000197 -0.484316
2.61620 6.67124 0.12881 0.600295 1.643405 0.736052
0.83131 5.18185 2.79917 4.256441 -0.658530 -0.923534
3.44700 9.14564 4.06369 0.281316 -0.245433 -0.991125
5.09695 7.66209 3.99243 -0.142447 -0.366756 -0.535336
2.72227 6.73899 2.73667 0.406848 0.596824 0.063408
0.86538 5.05384 0.09007 -1.099203 -1.425449 0.584928
2.70049 0.25536 6.65684 0.213692 -0.850297 1.077457
5.00724 7.57662 6.59732 -0.628999 0.782985 -0.172340
2.69038 6.73926 5.35936 -0.566407 0.019322 -0.641719
1.11710 5.14706 8.06061 0.169235 0.689488 -0.873276
3.46043 9.08076 9.22862 0.956790 0.598795 0.080528
5.03979 7.54193 9.25307 0.188927 1.290418 0.528535
2.71515 6.85985 8.05249 0.183046 0.609416 -1.394629
5.06387 0.78158 5.35114 -0.611484 -0.212506 1.122332
7.70231 4.91963 1.37989 -0.112978 -0.157639 -0.071321
9.26731 3.35119 1.38151 -0.952539 0.920313 0.398474
6.76309 2.58245 0.08874 0.235737 -0.177315 0.304452
5.22203 0.95712 2.79201 -0.041984 0.885957 -0.326482
7.67614 4.99679 4.01478 1.526312 -0.709506 0.194598
9.14689 3.34067 4.08072 0.252219 0.501656 -0.202915
6.80787 2.74261 2.71314 0.036527 -0.976794 0.271731
4.96069 0.79889 0.10145 -0.714172 -1.860447 -0.313726
7.66458 4.97918 6.66094 0.789849 -0.747796 -0.823953
9.23151 3.43303 6.65791 -0.227753 0.054328 1.084753
6.75559 2.61326 5.29580 0.561686 -0.170845 1.380146
5.35725 0.93165 8.07723 -1.628816 2.098535 -1.101150
7.81543 5.00799 9.24318 -0.420136 0.539157 0.074770
9.32854 3.41438 9.37888 -0.353791 -0.084580 -1.297567
6.77263 2.76326 8.00498 2.001148 0.354403 -0.324717
5.37127 5.17318 5.30109 -0.338986 0.711037 1.183269
7.93301 9.42119 1.27522 0.291099 -0.114290 -0.512746
9.58268 7.80618 1.34243 0.987103 0.125539 0.472621
7.15954 6.93616 0.10252 -1.539436 -0.276651 -0.127999
5.87689 5.67876 2.77365 -1.535733 -0.690720 -2.805173
7.95788 9.38253 4.09881 0.180072 1.103627 1.490719
9.75056 7.87886 4.02932 0.114818 0.645453 1.470249
7.55865 7.35933 2.79233 -0.628621 -0.776042 0.202035
5.37966 5.17166 0.04746 -0.068645 0.257116 1.474689
8.04550 9.44677 6.58338 0.538579 1.875229 -0.960073
9.55826 7.78506 6.52513 1.790373 -1.349622 -0.521312
7.15236 6.93970 5.34394 -0.356947 0.810942 0.593106
5.84907 5.83556 7.94783 -0.081630 -0.446687 0.786283
8.01306 9.47343 9.43919 1.451809 0.334549 -1.334983
9.64439 7.81917 9.48543 0.562823 -1.449627 -1.449131
7.43709 7.52866 7.96433 -0.268493 -0.649932 1.485510
9.09958 6.16028 2.81422 -2.566018 1.134461 -0.010652
1.39085 4.18034 8.02425 -0.021607 0.323938 0.068076
8.59478 0.70846 2.72054 0.618074 0.363589 0.071174
9.96121 9.26994 7.96445 -0.224166 0.303430 0.183965
4.66202 4.60962 2.75492 -0.871188 -0.788505 0.008027
4.88879 4.57993 8.05012 -1.778831 -1.231052 -0.003773
6.57486 9.18353 2.87221 -0.147359 -2.121912 -0.585034
6.39098 9.01230 7.96955 0.862402 -1.701593 -0.138338
-----------------------------------------------------------------------------------
total drift: 0.006466 0.008017 0.016959
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -739.5368093730 eV
energy without entropy= -739.5633435437 energy(sigma->0) = -739.54565410
d Force =-0.6977353E+00[-0.102E+02, 0.877E+01] d Energy =-0.6351136E+00-0.626E-01
d Force =-0.2377307E+02[-0.913E+02, 0.438E+02] d Ewald =-0.1652973E+02-0.724E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 85386 0
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 133 -------------------------------------------
RANDOM_SEED = 569612804 86028 0
--------------------------------------- Ionic step 134 -------------------------------------------
RANDOM_SEED = 569612804 86670 0
--------------------------------------- Ionic step 135 -------------------------------------------
RANDOM_SEED = 569612804 87312 0
--------------------------------------- Ionic step 136 -------------------------------------------
RANDOM_SEED = 569612804 87954 0
--------------------------------------- Ionic step 137 -------------------------------------------
RANDOM_SEED = 569612804 88596 0
--------------------------------------- Ionic step 138 -------------------------------------------
RANDOM_SEED = 569612804 89238 0
--------------------------------------- Ionic step 139 -------------------------------------------
RANDOM_SEED = 569612804 89880 0
--------------------------------------- Ionic step 140 -------------------------------------------
RANDOM_SEED = 569612804 90522 0
--------------------------------------- Ionic step 141 -------------------------------------------
RANDOM_SEED = 569612804 91164 0
--------------------------------------- Ionic step 142 -------------------------------------------
--------------------------------------------
Iteration 142( 1) number of electron 519.9999886 magnetization
--------------------------------------------
Iteration 142( 2) number of electron 519.9999886 magnetization
--------------------------------------------
Iteration 142( 3) number of electron 519.9999886 magnetization
--------------------------------------------
Iteration 142( 4) number of electron 520.0000032 magnetization
--------------------------------------------
Iteration 142( 5) number of electron 520.0000032 magnetization
--------------------------------------------
Iteration 142( 6) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 142( 7) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 142( 8) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 142( 9) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 142( 10) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 142( 11) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 142( 12) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 142( 13) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 142( 14) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 142( 15) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 142( 16) number of electron 520.0000031 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -37.1760482 -11.9243679 17.2022220 -20.0114594 6.4011334 -3.4239443
in kB -69.0158879 -22.1371253 31.9352563 -37.1504961 11.8834551 -6.3564194
external PRESSURE = -19.7392523 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.83 kB
total pressure = -12.91 kB
Total+kin. -61.666 -15.801 38.731 -36.532 12.325 -6.842
energy-cutoff : 400.00
volume of cell : 863.03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.14744 4.00068 0.15769 -2.075338 -0.396187 -2.005434
1.45483 1.49291 1.43488 1.503075 -0.441324 -2.056977
3.61615 3.57185 2.63005 1.127972 1.241746 2.239195
1.54252 1.48357 4.03210 -0.998518 0.042171 -0.084204
4.11098 3.98145 5.32168 -1.341839 1.184106 1.783230
1.37510 1.49222 6.65545 0.306153 0.350347 0.912068
3.80697 3.61991 8.07651 0.017946 0.976100 -0.863399
1.50734 1.59675 9.36425 0.971970 -0.826003 -0.229204
4.55061 8.55604 -0.01071 -0.559979 0.436430 1.505016
1.80814 5.90808 1.33695 0.297937 1.439282 0.362159
3.96771 8.02948 2.69914 -1.187670 -1.384572 -1.149473
1.80120 5.95785 4.10895 0.670902 0.240501 -0.252228
4.57580 8.70504 5.40912 0.162622 0.384134 -1.917855
1.86495 6.05674 6.58834 -0.238091 -1.944361 1.132479
3.94848 8.04616 7.93370 -0.478383 0.130887 0.596844
1.85237 5.96990 9.31892 1.249836 0.090851 1.390809
8.84338 4.46835 0.07537 -1.392647 -0.285788 0.147936
6.04477 1.81152 1.36782 0.070428 -0.107296 0.370395
8.11095 3.81852 2.75754 0.209874 -0.674782 0.399215
5.90073 1.70876 4.13484 1.358324 1.638166 2.495269
8.81963 4.48286 5.41293 0.043513 0.079793 -0.671473
6.03463 1.82348 6.66773 1.288394 -0.153463 -0.530381
8.09936 3.92876 8.06394 0.879643 -0.330935 -1.116227
5.94864 1.81911 9.49369 0.400635 -0.788442 -1.725006
9.16487 9.00738 0.01789 0.852702 -0.550710 0.873801
6.27346 5.97076 1.18556 -0.977664 1.382875 -0.326323
8.68094 8.56279 2.74895 0.307365 -0.361804 -0.955651
6.61455 6.44223 3.90971 -0.068345 0.622482 -0.600456
9.15798 9.06836 5.27926 0.224998 -0.517037 2.932533
6.26034 6.02424 6.47394 -0.138301 0.534809 -1.500739
8.74253 8.51265 8.00183 1.660765 0.776579 -1.702228
6.64387 6.64206 9.10733 -0.892747 -1.393187 -0.509223
0.47189 0.54363 5.39706 -0.616902 0.152846 0.141742
2.85414 4.42245 1.34429 0.202320 0.724583 -0.321609
4.56836 2.75876 1.25688 0.075156 0.577114 1.762747
2.33728 2.11008 0.09017 -2.279965 0.161068 1.101568
0.88835 0.77073 2.72261 -1.606218 -0.766812 1.002697
2.92011 4.59423 4.07420 0.785651 -1.205461 -0.417943
4.62213 2.89163 4.13280 -1.081514 -0.553094 -0.166317
2.43643 2.38335 2.78242 -0.060659 -0.049595 -0.692949
0.43508 0.52885 0.05170 -0.078236 -0.203452 0.609835
3.04557 4.67674 6.67076 0.852912 -1.424847 -0.831714
4.65499 2.81565 6.69455 -1.544780 0.945425 -1.269924
2.15120 2.22110 5.37001 0.556926 0.401748 0.508191
0.84973 0.91452 8.07802 -0.368405 -0.007468 -1.059644
3.09497 4.61766 9.41087 -0.230283 0.239869 0.690733
4.56261 2.80509 9.48901 0.364253 1.655494 -1.010036
2.43107 2.60363 8.02511 -0.912417 -0.476099 0.392864
0.86698 5.02446 5.42341 -0.399891 -0.278791 -0.847459
3.50113 9.05585 1.34415 0.268634 0.653775 0.287500
5.00088 7.47093 1.31614 0.697132 -0.004785 0.057677
2.58250 6.68882 0.07633 -0.501820 -0.945424 -0.542144
0.80906 5.31464 2.80224 3.308491 -1.748066 -1.113884
3.42563 9.06618 4.04216 1.334088 0.432848 0.730687
5.04990 7.61722 4.02068 1.254262 -0.209780 -0.492442
2.69988 6.78546 2.64196 0.184239 -0.169431 1.001875
0.79448 5.03452 0.19975 -0.022439 -0.693666 -0.800820
3.48846 9.22561 6.70658 0.708259 -0.532553 -0.854501
5.02791 7.63697 6.59731 -0.024265 -1.301541 1.062843
2.69538 6.67175 5.32160 -0.335353 1.125676 -0.494381
1.03315 5.04645 8.08878 1.499095 -0.699712 -0.857992
3.50485 9.06320 9.28987 -0.415367 0.809389 -0.536291
5.09699 7.62782 9.20881 1.560295 -0.754819 0.266048
2.73153 6.80799 7.98992 0.226503 0.865250 -0.629640
5.06263 0.76562 5.44310 -1.790734 0.034057 -0.874017
7.66772 4.89155 1.37752 0.276508 -0.428353 0.089966
9.21509 3.32588 1.37802 0.310147 0.591465 1.039808
6.80546 2.62622 0.08961 -1.587370 -0.953637 0.074645
5.21277 0.94251 2.71858 -0.597852 0.807612 0.222287
7.77504 4.99009 4.03048 -0.693973 0.381921 -0.553200
9.25415 3.38896 4.06633 0.035041 -0.244719 -0.241655
6.80329 2.66760 2.81838 0.806958 0.194223 -1.467545
4.87091 0.73846 0.00608 1.866277 -0.310967 0.752383
7.67986 4.97205 6.62592 -0.615047 -0.190337 0.829611
9.23676 3.45191 6.78795 0.477267 -0.000803 -1.081066
6.75877 2.63227 5.36097 -0.847374 -1.289020 -0.335061
5.34959 0.92862 8.01420 0.062429 -0.928490 1.862513
7.82923 5.10300 9.25250 -0.225978 -0.271274 0.336271
9.30090 3.41297 9.37355 -0.551226 1.374724 0.326463
6.92764 2.78127 7.98430 -0.961912 -0.980310 1.038752
5.27724 5.19378 5.34865 1.204824 0.602746 0.560801
7.93012 9.46298 1.16777 -0.308185 -0.173945 0.809229
9.60892 7.88403 1.32689 0.052937 0.500874 0.202145
7.10183 6.84866 0.06475 -0.103955 1.071687 0.279919
5.81590 5.71566 2.69382 0.311105 -0.236309 1.011644
7.86072 9.36044 4.24629 0.073047 0.196655 -1.848112
9.69005 7.94934 4.10679 0.317135 -0.256458 -0.786730
7.52125 7.34686 2.74710 -0.058024 -0.110057 0.463733
5.27206 5.17484 0.11796 0.514200 -0.374463 0.547804
8.00986 9.49507 6.54294 1.178362 -0.156459 0.539063
9.64808 7.79520 6.50957 -0.115832 0.263945 0.900886
7.16910 6.93671 5.37258 -1.390536 -0.185222 0.205905
5.76248 5.81997 7.97904 1.538585 0.466066 0.316453
8.04829 9.48077 9.39666 0.068549 0.305755 -0.537578
9.67051 7.74374 9.33464 -0.631638 1.203251 0.759621
7.48932 7.46440 7.98416 -0.478841 0.154357 0.147695
9.07769 6.26840 2.64752 -2.175668 0.832684 0.082369
1.52002 4.08508 8.06562 -0.757617 1.319027 -0.256930
8.40736 0.81058 2.80521 0.704939 0.737446 0.016969
9.71684 9.48069 7.87886 -0.012306 -0.059223 0.365798
4.76122 4.44899 2.68350 -1.072492 -0.482960 -0.299360
4.91056 4.49481 8.00030 -0.740833 -0.901256 0.533317
6.29775 9.02860 2.73114 0.311378 -1.779999 -0.362303
6.60715 9.01224 8.19071 -1.045359 1.172523 -1.283176
-----------------------------------------------------------------------------------
total drift: 0.002166 0.011815 0.011096
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -739.6610404250 eV
energy without entropy= -739.6863316499 energy(sigma->0) = -739.66947083
d Force = 0.8510646E-01[-0.888E+01, 0.905E+01] d Energy = 0.1242311E+00-0.391E-01
d Force = 0.1411711E+02[-0.533E+02, 0.815E+02] d Ewald = 0.1792862E+02-0.381E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 91806 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 143 -------------------------------------------
RANDOM_SEED = 569612804 92448 0
--------------------------------------- Ionic step 144 -------------------------------------------
RANDOM_SEED = 569612804 93090 0
--------------------------------------- Ionic step 145 -------------------------------------------
RANDOM_SEED = 569612804 93732 0
--------------------------------------- Ionic step 146 -------------------------------------------
RANDOM_SEED = 569612804 94374 0
--------------------------------------- Ionic step 147 -------------------------------------------
RANDOM_SEED = 569612804 95016 0
--------------------------------------- Ionic step 148 -------------------------------------------
RANDOM_SEED = 569612804 95658 0
--------------------------------------- Ionic step 149 -------------------------------------------
RANDOM_SEED = 569612804 96300 0
--------------------------------------- Ionic step 150 -------------------------------------------
RANDOM_SEED = 569612804 96942 0
--------------------------------------- Ionic step 151 -------------------------------------------
RANDOM_SEED = 569612804 97584 0
--------------------------------------- Ionic step 152 -------------------------------------------
--------------------------------------------
Iteration 152( 1) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 152( 2) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 152( 3) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 152( 4) number of electron 520.0000386 magnetization
--------------------------------------------
Iteration 152( 5) number of electron 520.0000385 magnetization
--------------------------------------------
Iteration 152( 6) number of electron 520.0000384 magnetization
--------------------------------------------
Iteration 152( 7) number of electron 520.0000385 magnetization
--------------------------------------------
Iteration 152( 8) number of electron 520.0000385 magnetization
--------------------------------------------
Iteration 152( 9) number of electron 520.0000384 magnetization
--------------------------------------------
Iteration 152( 10) number of electron 520.0000384 magnetization
--------------------------------------------
Iteration 152( 11) number of electron 520.0000385 magnetization
--------------------------------------------
Iteration 152( 12) number of electron 520.0000385 magnetization
--------------------------------------------
Iteration 152( 13) number of electron 520.0000385 magnetization
--------------------------------------------
Iteration 152( 14) number of electron 520.0000385 magnetization
--------------------------------------------
Iteration 152( 15) number of electron 520.0000385 magnetization
--------------------------------------------
Iteration 152( 16) number of electron 520.0000385 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -30.2899949 -20.5501105 18.9832121 -21.6853794 2.0446451 -2.7963997
in kB -56.1967245 -38.1264144 35.2193636 -40.2326674 3.7934096 -5.1881324
external PRESSURE = -19.7012584 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.74 kB
total pressure = -11.96 kB
Total+kin. -46.618 -31.371 42.113 -40.854 4.203 -4.695
energy-cutoff : 400.00
volume of cell : 863.57
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.08106 3.91806 0.10526 -0.743797 0.960567 0.882754
1.42422 1.52941 1.45006 0.609576 -1.385066 0.771552
3.66940 3.56347 2.72427 0.690770 1.564112 0.020125
1.47948 1.52447 4.01186 1.020324 -0.812001 1.188888
4.06088 4.02315 5.40730 1.313583 -0.225738 -1.934590
1.40178 1.53005 6.68429 1.979312 -0.421421 -0.943593
3.80036 3.64362 8.09664 -1.304392 -0.853091 -0.392180
1.52344 1.55931 9.36557 1.090793 0.106348 0.946544
4.56306 8.53189 0.05310 2.341892 1.267463 -1.862728
1.80818 5.96299 1.34941 -0.758825 -0.888558 -0.455190
3.99150 7.96701 2.60126 1.019077 0.594695 1.919138
1.87794 6.02576 4.08945 -0.110774 -0.312828 0.126768
4.56560 8.71139 5.32686 -0.184259 -2.067862 -0.115467
1.88653 5.93769 6.61665 0.412817 0.090369 -0.239799
3.97464 8.03574 7.96731 0.547819 0.171476 0.012886
1.83291 5.99277 9.35117 0.715128 -0.743563 1.009137
8.75479 4.44201 0.10028 -0.195717 -0.352205 -0.002057
6.03884 1.85698 1.38631 -1.153587 -1.947092 0.120010
8.13930 3.76291 2.76472 -0.960143 0.721405 -0.454956
5.89625 1.66842 4.21653 -1.653959 -0.043918 -2.619475
8.83929 4.46575 5.44268 -0.850370 2.064244 -1.840783
6.03881 1.83986 6.68812 -1.045996 0.278722 0.801654
8.16063 3.95375 8.05556 -1.505212 -1.115259 0.194492
6.02995 1.74503 9.44876 -1.523632 0.287332 0.130102
9.18365 9.04613 0.01101 -0.706587 -1.193632 1.137809
6.16980 5.98633 1.19891 1.035474 0.936981 -1.609164
8.66015 8.50141 2.66576 1.836772 1.403255 -0.271219
6.57858 6.50986 3.97394 -1.259733 -1.598774 -4.331928
9.17774 9.01204 5.39577 0.769282 -0.218791 -1.563216
6.19835 6.07231 6.49015 0.172262 1.238466 -0.651721
8.77716 8.52582 8.00588 0.095025 -0.977703 0.024837
6.75063 6.56371 9.13911 -2.197419 -0.689906 -0.728355
0.50523 0.51283 5.41781 -0.828222 0.054013 0.305838
2.88034 4.46102 1.29623 -0.102480 0.277178 1.391899
4.56828 2.77768 1.41831 -0.222223 0.355187 -1.177434
2.24123 2.08406 0.15624 -0.635886 0.976921 -0.961683
0.83881 0.71400 2.75481 0.214398 0.486089 -0.416773
2.93793 4.53991 4.05614 -0.481672 0.728179 1.394053
4.64302 2.93604 4.09759 -0.303063 -0.989115 1.078605
2.45329 2.31484 2.76942 -0.318046 0.940446 -0.316131
0.40125 0.54974 0.09005 0.498684 0.055046 -0.249589
3.04722 4.53683 6.64245 -1.287582 1.474824 0.008664
4.53837 2.84296 6.62510 0.974892 -0.317171 -0.076769
2.19676 2.23001 5.37741 -0.637494 -0.130635 -0.201991
0.83362 0.98986 8.06187 -1.194950 -1.772578 -0.852605
3.07481 4.60770 9.42805 -0.616834 0.266799 -0.663952
4.51659 2.80021 9.46655 1.041140 0.233054 -0.366068
2.36356 2.59148 8.11424 0.481308 0.744148 -0.520375
0.82405 5.09345 5.37078 0.225161 -1.193238 0.668230
3.59710 9.06364 1.33845 -0.833539 0.064148 0.614041
5.05897 7.39820 1.31650 -1.069713 0.903482 -0.083688
2.56489 6.65869 0.04819 0.392058 0.304755 0.083019
0.86395 5.37419 2.76870 3.018358 -1.564417 -0.136165
3.57807 9.08336 3.97579 -0.475966 0.444090 0.420945
5.16326 7.55843 3.98095 -0.836701 0.781922 -0.164022
2.69415 6.89110 2.71340 -0.059008 -1.389315 -0.359614
0.79321 4.85858 0.16555 1.286602 2.020276 -0.648671
3.59634 9.23591 6.67998 -1.070038 0.210665 0.501299
4.93912 7.52240 6.63269 0.983862 -0.150517 -1.241055
2.70842 6.75295 5.35583 -1.026842 -1.105710 -0.145227
1.05030 5.10392 8.03469 1.079792 -1.678222 0.075212
3.55220 9.11527 9.28908 -0.717145 0.113219 0.035220
5.21417 7.67176 9.18033 -0.819837 -0.142941 0.904936
2.80841 6.76500 7.98137 -0.953916 0.324366 0.425362
4.94530 0.79631 5.40270 1.147180 0.270812 0.095906
7.64874 4.79829 1.29844 -1.491243 0.838949 1.613034
9.28169 3.39320 1.46543 0.208685 -0.396115 0.359088
6.66568 2.65480 0.08145 0.130048 -0.691544 -0.870213
5.23743 0.81758 2.72105 1.647292 -0.678333 0.330034
7.84656 5.01296 4.03729 -1.112568 0.168535 -0.391347
9.24261 3.39730 4.09886 0.738859 -1.372250 -0.345228
6.86155 2.62293 2.67233 1.206897 1.250145 1.503436
4.99636 0.70795 0.00521 -0.631979 -0.316461 0.965223
7.58431 4.88478 6.70338 1.546297 0.171718 -1.339051
9.27581 3.46861 6.73337 0.083854 0.070438 0.085744
6.72153 2.45529 5.35536 1.235882 2.119360 0.649675
5.30932 0.94536 7.99669 0.670780 -1.112128 -0.283214
7.77206 5.05572 9.35249 -0.485329 0.526846 -1.398997
9.24485 3.44227 9.35226 0.172564 0.244393 0.546426
6.90256 2.74099 8.02798 0.015096 -0.228583 0.058986
5.38167 5.22017 5.32611 -1.419474 -1.237702 0.361943
7.94202 9.47790 1.16485 -0.071259 -0.726068 -0.335614
9.68553 7.87913 1.26736 -0.708619 0.499911 0.725193
7.06238 6.97644 0.07420 -0.298759 -1.155394 1.017411
5.84346 5.70035 2.71562 0.849317 -0.578508 1.665881
7.89701 9.44268 4.08818 1.213920 -1.137078 1.969460
9.60434 7.89374 4.11301 0.746351 0.640022 0.577211
7.51601 7.24707 2.71240 1.094004 1.581480 0.534579
5.17694 5.19070 0.12910 0.574567 -1.100810 0.238281
8.05890 9.48679 6.58855 0.576785 -0.469701 0.328611
9.75564 7.80264 6.63006 -1.231905 1.084766 0.098446
7.06948 6.98634 5.38254 1.085718 0.435726 2.469468
5.82662 5.76104 7.98345 0.702321 0.205081 2.236007
8.00370 9.47128 9.38555 1.227107 -0.097710 -0.337971
9.58382 7.73156 9.46376 0.179147 0.445335 -1.096342
7.44930 7.40911 7.92292 2.115571 1.873461 0.066880
9.09072 6.19965 2.99453 -1.438492 0.266797 -0.372108
1.44731 4.09574 8.17604 -0.418359 1.358956 -0.566575
8.45193 0.79385 2.59917 0.122903 -1.247670 0.684665
9.75778 9.49388 8.15241 0.015127 -0.255944 -0.295188
4.70550 4.55453 2.73625 -1.183169 -0.553613 -0.450101
4.88981 4.47241 7.99101 0.149481 0.063248 0.323334
6.75436 8.99940 2.74759 -2.858654 1.370338 -0.437270
6.60296 9.01937 7.85637 -1.323785 0.682368 0.409030
-----------------------------------------------------------------------------------
total drift: -0.017234 -0.023953 -0.009482
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -739.3345412990 eV
energy without entropy= -739.3586083156 energy(sigma->0) = -739.34256364
d Force =-0.5420095E+00[-0.103E+02, 0.924E+01] d Energy =-0.3264991E+00-0.216E+00
d Force =-0.2281710E+02[-0.686E+02, 0.230E+02] d Ewald =-0.2633018E+02 0.351E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 98226 0
maximum distance moved by ions : 0.99E-02
--------------------------------------- Ionic step 153 -------------------------------------------
RANDOM_SEED = 569612804 98868 0
--------------------------------------- Ionic step 154 -------------------------------------------
RANDOM_SEED = 569612804 99510 0
--------------------------------------- Ionic step 155 -------------------------------------------
RANDOM_SEED = 569612804 100152 0
--------------------------------------- Ionic step 156 -------------------------------------------
RANDOM_SEED = 569612804 100794 0
--------------------------------------- Ionic step 157 -------------------------------------------
RANDOM_SEED = 569612804 101436 0
--------------------------------------- Ionic step 158 -------------------------------------------
RANDOM_SEED = 569612804 102078 0
--------------------------------------- Ionic step 159 -------------------------------------------
RANDOM_SEED = 569612804 102720 0
--------------------------------------- Ionic step 160 -------------------------------------------
RANDOM_SEED = 569612804 103362 0
--------------------------------------- Ionic step 161 -------------------------------------------
RANDOM_SEED = 569612804 104004 0
--------------------------------------- Ionic step 162 -------------------------------------------
--------------------------------------------
Iteration 162( 1) number of electron 520.0000385 magnetization
--------------------------------------------
Iteration 162( 2) number of electron 520.0000385 magnetization
--------------------------------------------
Iteration 162( 3) number of electron 520.0000385 magnetization
--------------------------------------------
Iteration 162( 4) number of electron 519.9999824 magnetization
--------------------------------------------
Iteration 162( 5) number of electron 519.9999825 magnetization
--------------------------------------------
Iteration 162( 6) number of electron 519.9999825 magnetization
--------------------------------------------
Iteration 162( 7) number of electron 519.9999824 magnetization
--------------------------------------------
Iteration 162( 8) number of electron 519.9999825 magnetization
--------------------------------------------
Iteration 162( 9) number of electron 519.9999825 magnetization
--------------------------------------------
Iteration 162( 10) number of electron 519.9999825 magnetization
--------------------------------------------
Iteration 162( 11) number of electron 519.9999825 magnetization
--------------------------------------------
Iteration 162( 12) number of electron 519.9999825 magnetization
--------------------------------------------
Iteration 162( 13) number of electron 519.9999825 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -23.4779832 -20.6791403 4.5584352 -21.2666280 4.1060642 -2.6700485
in kB -43.5293679 -38.3401715 8.4515694 -39.4294035 7.6128505 -4.9504049
external PRESSURE = -24.4726567 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.39 kB
total pressure = -18.09 kB
Total+kin. -36.159 -32.580 14.479 -40.354 7.497 -5.089
energy-cutoff : 400.00
volume of cell : 864.15
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.94658 3.91389 0.11281 1.937570 0.333172 1.182084
1.48853 1.48009 1.45708 -0.527012 -0.767809 1.078115
3.61092 3.60991 2.76556 0.947748 -0.092153 -0.761143
1.43044 1.48545 4.06960 0.901254 -1.099752 -1.117741
4.05275 4.01284 5.32476 0.571326 0.100385 1.401762
1.48395 1.52390 6.65260 -0.756558 -0.310149 0.556886
3.73709 3.63413 8.08086 0.306454 0.249873 -0.772689
1.57055 1.56392 9.36171 -1.060571 -0.409281 -0.862783
4.64640 8.61447 -0.01674 -1.050687 -0.445508 0.467695
1.82598 5.93392 1.39514 0.482078 0.554276 -1.585569
4.01548 8.03323 2.65767 -0.155748 -0.209238 -0.405152
1.87623 5.98246 4.07406 -0.741822 2.063349 1.234983
4.54901 8.62563 5.27571 0.760102 0.012725 0.699983
1.93069 5.93172 6.62466 -1.237921 0.759864 1.103264
3.94338 8.01294 7.94726 0.260488 0.587231 0.330323
1.84220 5.95325 9.46349 -0.210184 0.170058 -0.708147
8.68761 4.45242 0.11940 0.612711 0.986782 -0.616060
6.00310 1.80150 1.48999 0.723695 1.034027 -2.581696
8.13099 3.83568 2.78485 -0.167722 -1.780980 -1.187485
5.84273 1.69824 4.22202 1.145920 0.149072 -0.138760
8.86940 4.59402 5.32578 -0.981180 -2.024847 1.700520
6.02934 1.90835 6.75195 -0.429572 -1.567646 -2.396120
8.08375 3.88154 8.01736 -0.286394 0.621331 -0.453378
5.94377 1.75007 9.42506 0.550454 -0.252549 1.571238
9.18460 9.03951 0.11954 0.037743 -0.318005 -2.659328
6.16568 6.01226 1.16805 -1.077787 -0.556305 0.585397
8.66671 8.55167 2.62659 1.236069 1.465347 2.012769
6.59123 6.43168 3.90405 0.326121 1.770816 -0.457174
9.27748 8.98206 5.40955 -2.230123 0.331085 0.020554
6.19792 6.14280 6.51762 -0.897111 -1.628766 -0.073303
8.80892 8.57746 8.04930 0.050677 -1.169168 -0.267169
6.76596 6.55382 9.11129 -0.459294 1.305447 0.330835
0.47164 0.50800 5.43140 1.019602 0.713263 -0.074742
2.88751 4.49292 1.43933 -1.180719 0.455007 -0.983431
4.57072 2.82551 1.42561 -0.483812 -0.278730 -0.355605
2.15582 2.19920 0.12436 0.387214 0.662361 -0.058283
0.80056 0.72840 2.77977 1.141670 0.401067 -1.194098
2.85898 4.60631 4.14789 1.478782 -1.843780 -0.581644
4.52882 2.87459 4.08381 -0.268247 0.214048 0.589460
2.44468 2.31099 2.70860 -0.317562 1.212966 0.970846
0.39939 0.59105 0.09800 0.415398 -0.359406 0.216411
3.01921 4.62312 6.67126 0.759211 -1.052408 -0.896986
4.50738 2.81079 6.57462 -0.008893 0.512732 1.121036
2.26378 2.15113 5.33912 -0.431775 0.868550 0.574370
0.81100 1.01714 8.01390 0.089452 0.062661 0.502049
3.01822 4.60032 9.46122 0.332527 0.131844 0.048917
4.57032 2.81053 9.42023 -0.737969 0.279592 0.575905
2.38719 2.65758 8.20162 -0.661751 -1.221288 -1.656262
0.91562 5.05407 5.36857 -1.032056 -0.442877 -0.000001
3.54529 9.12282 1.35492 0.678408 -0.611724 -0.290453
5.04599 7.46662 1.28631 -0.605904 0.133603 1.044218
2.64327 6.68638 0.11072 -0.909024 -0.502771 0.064699
0.90905 5.28493 2.75876 3.128622 -1.095745 -0.189624
3.59352 9.13083 3.96342 -0.742470 -0.489308 0.430154
5.17567 7.57494 3.95182 -1.043145 -0.052116 -0.761513
2.73829 6.85590 2.75667 -0.279888 -0.810467 -0.623319
0.86381 4.99235 0.09188 -1.593088 -1.602919 1.639470
3.52668 9.19617 6.70419 0.619994 -0.662008 -0.505481
4.93986 7.48577 6.56165 0.010794 -0.221105 0.628579
2.62243 6.76764 5.34371 0.463870 -0.180951 0.044699
1.09029 5.06870 8.08335 -0.184677 1.003090 -0.775985
3.50514 9.14397 9.29583 0.387432 -0.198814 0.262488
5.23385 7.75756 9.16711 -0.970634 -1.064189 0.010132
2.77054 6.76909 7.98997 0.059880 0.797149 0.779468
4.89593 0.77838 5.28736 0.438312 -0.635236 1.264452
7.52311 4.82586 1.35859 1.517089 0.146697 -0.677292
9.26923 3.46917 1.49858 0.024475 0.164696 -0.532167
6.60606 2.61448 0.08750 0.284472 -1.106225 0.244622
5.28093 0.83995 2.75579 0.072532 -0.339046 0.414855
7.83518 5.01414 3.98600 0.581395 0.585276 0.891775
9.27541 3.28357 4.08415 -1.363195 2.910034 0.344970
6.99132 2.62171 2.82000 -1.708125 -0.058622 -1.028369
5.00986 0.71207 0.07169 0.190013 0.521647 0.091651
7.58213 4.87443 6.66447 0.820246 1.088905 -1.548757
9.25014 3.48976 6.66375 0.833251 0.031695 -0.025978
6.66650 2.57877 5.34828 -0.054133 -0.122591 1.575233
5.25561 0.84745 7.94799 0.558735 0.698280 1.036859
7.70792 5.14324 9.31089 1.540334 -1.473980 0.180243
9.16197 3.51159 9.32745 0.526462 -0.516101 0.849783
6.81662 2.67033 8.02412 1.132444 1.651266 0.973805
5.30896 5.12301 5.35936 0.420270 0.976881 0.811019
7.96740 9.46436 1.18563 -0.981169 -0.125400 0.663516
9.63105 7.89479 1.31799 0.979524 -0.738745 0.726621
7.05220 6.95235 0.09768 -0.355132 -0.528010 -0.619073
5.93411 5.55401 2.77675 -0.616261 0.826061 -2.201781
7.93140 9.45679 4.13044 -0.514406 -0.182824 2.403737
9.60299 7.93296 4.14502 1.536250 -1.585150 -1.145294
7.52384 7.35940 2.73823 -0.518627 -0.903928 0.560328
5.13666 5.13030 0.18609 0.298866 -0.241245 0.209330
8.13701 9.50106 6.70680 0.367777 1.040109 -1.956332
9.69853 7.76774 6.62690 -0.097998 0.448999 0.426418
6.99411 6.99399 5.37668 1.340469 -0.400998 -0.218143
5.92502 5.65512 8.05677 -1.068887 1.566412 -1.093551
8.08728 9.50676 9.36978 -0.844177 0.803903 0.877046
9.56218 7.71715 9.50507 0.334587 0.520054 -0.501782
7.40306 7.54999 7.88288 0.585823 -0.489185 1.664025
9.14420 6.16724 2.79651 -2.815029 0.995570 0.011137
1.28231 4.08945 8.10835 0.445616 0.192439 0.030846
8.47371 0.79748 2.78483 0.097774 -0.841464 -0.492985
9.85197 9.42362 8.28536 0.914938 -0.115120 -0.577352
4.65326 4.57270 2.69599 -1.024019 -0.235731 0.528985
4.85217 4.44781 8.09926 -0.095092 0.291055 -0.324570
6.71375 9.04312 3.04690 -1.278037 0.335119 -0.921347
6.56657 8.93175 8.00615 -0.588123 0.221236 -0.673472
-----------------------------------------------------------------------------------
total drift: 0.021210 -0.003261 0.031194
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -739.2300748682 eV
energy without entropy= -739.2418133550 energy(sigma->0) = -739.23398770
d Force =-0.1669557E+00[-0.961E+01, 0.927E+01] d Energy =-0.1044664E+00-0.625E-01
d Force =-0.1070406E+02[-0.809E+02, 0.595E+02] d Ewald =-0.1457474E+02 0.387E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 104646 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 163 -------------------------------------------
RANDOM_SEED = 569612804 105288 0
--------------------------------------- Ionic step 164 -------------------------------------------
RANDOM_SEED = 569612804 105930 0
--------------------------------------- Ionic step 165 -------------------------------------------
RANDOM_SEED = 569612804 106572 0
--------------------------------------- Ionic step 166 -------------------------------------------
RANDOM_SEED = 569612804 107214 0
--------------------------------------- Ionic step 167 -------------------------------------------
RANDOM_SEED = 569612804 107856 0
--------------------------------------- Ionic step 168 -------------------------------------------
RANDOM_SEED = 569612804 108498 0
--------------------------------------- Ionic step 169 -------------------------------------------
RANDOM_SEED = 569612804 109140 0
--------------------------------------- Ionic step 170 -------------------------------------------
RANDOM_SEED = 569612804 109782 0
--------------------------------------- Ionic step 171 -------------------------------------------
RANDOM_SEED = 569612804 110424 0
--------------------------------------- Ionic step 172 -------------------------------------------
--------------------------------------------
Iteration 172( 1) number of electron 519.9999825 magnetization
--------------------------------------------
Iteration 172( 2) number of electron 519.9999825 magnetization
--------------------------------------------
Iteration 172( 3) number of electron 519.9999825 magnetization
--------------------------------------------
Iteration 172( 4) number of electron 519.9999916 magnetization
--------------------------------------------
Iteration 172( 5) number of electron 519.9999917 magnetization
--------------------------------------------
Iteration 172( 6) number of electron 519.9999916 magnetization
--------------------------------------------
Iteration 172( 7) number of electron 519.9999916 magnetization
--------------------------------------------
Iteration 172( 8) number of electron 519.9999917 magnetization
--------------------------------------------
Iteration 172( 9) number of electron 519.9999916 magnetization
--------------------------------------------
Iteration 172( 10) number of electron 519.9999916 magnetization
--------------------------------------------
Iteration 172( 11) number of electron 519.9999917 magnetization
--------------------------------------------
Iteration 172( 12) number of electron 519.9999917 magnetization
--------------------------------------------
Iteration 172( 13) number of electron 519.9999917 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -23.4789327 -18.4123385 6.9340885 -13.8041964 -4.5811415 -3.8429261
in kB -43.3465431 -33.9926535 12.8016366 -25.4851532 -8.4576523 -7.0947671
external PRESSURE = -21.5125200 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.44 kB
total pressure = -15.07 kB
Total+kin. -35.039 -28.818 18.655 -25.664 -8.044 -7.101
energy-cutoff : 400.00
volume of cell : 867.83
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.97945 3.86548 0.18304 0.352581 0.932025 0.535261
1.52944 1.51048 1.43778 -0.514546 0.902668 0.054708
3.56926 3.67491 2.78265 0.787932 -1.023444 -0.072058
1.47655 1.40226 4.04557 0.015661 1.095284 0.617691
4.12266 4.06642 5.37221 -0.900471 0.144941 0.369026
1.48366 1.50394 6.65784 -0.970373 -0.465550 1.473448
3.76783 3.65647 8.09895 -1.696424 -0.625714 -0.705878
1.51082 1.58774 9.34770 0.309929 0.752507 1.510396
4.60066 8.58361 0.03374 0.241450 0.666354 -1.388553
1.87192 5.94574 1.37843 -2.048655 0.599875 1.163370
3.99698 8.02984 2.62485 -0.869450 -0.609476 1.248242
1.83743 5.99846 4.07111 1.188409 -0.289812 1.826252
4.59557 8.62596 5.34018 -0.234463 -0.105527 0.036158
1.82845 6.05450 6.69256 1.687640 -1.333483 -1.556324
3.91085 7.96448 7.99661 1.333415 2.179899 0.832696
1.86181 5.96400 9.53286 -0.486382 -0.129619 -0.768448
8.65326 4.49518 0.00978 1.692202 -0.364396 0.888177
6.01565 1.77655 1.39010 -0.766074 -0.648825 1.563246
8.09961 3.82737 2.69936 0.100614 -0.591534 0.424417
5.85450 1.74471 4.22716 0.831745 0.030211 -0.921725
8.84697 4.56958 5.37912 -1.718848 -1.677986 -1.019912
6.00055 1.91297 6.73137 1.273104 -1.663576 -0.386500
8.07104 3.85942 7.93812 0.572719 0.479198 0.627167
5.92199 1.74109 9.47157 0.873320 0.321881 -0.218098
9.25721 9.06250 0.04513 -0.380010 -0.098530 1.255664
6.16014 6.01135 1.20842 -0.428882 -0.371277 -2.873914
8.73128 8.61703 2.72998 -0.028326 0.024486 -0.575929
6.71816 6.44321 3.85796 -0.693424 0.210738 -1.407287
9.23152 8.98085 5.34355 -0.546602 1.543751 1.996740
6.14934 6.10524 6.47230 0.432502 -0.529135 1.658287
8.85967 8.56740 8.08348 -1.524569 -0.022698 -1.239117
6.75836 6.59518 9.11215 -1.001531 -0.859928 -0.841415
0.54590 0.51016 5.48282 -1.200312 -0.719797 -1.428467
2.80635 4.55520 1.41193 1.149189 -1.473294 -0.636935
4.59217 2.86992 1.48936 -0.684710 -0.611615 -1.196300
2.15336 2.32508 0.17252 0.975162 -0.148253 -2.408631
0.85682 0.76914 2.69830 0.064193 -0.720614 0.416308
2.90679 4.50684 4.14070 -1.080587 1.556171 1.251009
4.50471 2.89533 4.14715 0.903465 -0.045920 0.377295
2.46044 2.38365 2.72691 -1.009606 -0.648579 0.443794
0.60066 0.62595 0.08497 -2.258398 -1.942965 0.152439
3.09214 4.72508 6.65014 -0.440061 -0.675609 0.266243
4.52424 2.80887 6.65913 -0.248002 0.779730 0.069728
2.22274 2.14572 5.32717 -0.015587 0.933708 0.821881
0.73069 1.01777 8.05721 1.041514 -0.231637 -1.212584
3.06118 4.57274 9.46373 -1.006398 1.500727 0.723315
4.57145 2.88607 9.47717 0.212077 -1.124306 -0.040929
2.32050 2.59254 8.09568 1.417626 0.820701 -0.817141
0.83599 5.02750 5.37857 1.447050 1.400757 0.365807
3.51583 9.06871 1.30946 0.389609 0.629475 0.814275
5.09288 7.55732 1.33807 0.000480 -1.001453 0.293631
2.55236 6.79899 0.16502 0.800135 -1.150927 -1.779453
0.94933 5.27406 2.76623 0.881903 -0.852438 -0.009144
3.47777 9.06208 4.08719 0.364587 -0.447101 -1.302733
5.18600 7.68505 3.86552 0.210271 -0.890993 0.688530
2.76267 6.75475 2.69985 1.019887 1.083729 0.507863
0.79389 4.99260 0.16150 -0.218110 -0.117991 -1.150614
3.54885 9.15687 6.72182 0.347962 -0.371130 0.120824
4.99123 7.46553 6.68767 -0.312504 0.830281 -1.334243
2.60211 6.83120 5.33985 -0.220285 -1.362971 0.708637
1.11541 5.17227 8.04381 -0.303177 -1.121515 0.842050
3.61885 9.21483 9.31125 -0.618657 -0.147621 -0.181733
5.17590 7.64748 9.24498 -0.540697 -0.263155 0.283717
2.66303 6.88146 8.14106 0.450611 -0.092452 -0.667053
4.99458 0.71255 5.31085 -0.715448 0.189119 1.605998
7.61900 4.94262 1.29958 0.233245 -0.968483 0.429896
9.24899 3.45053 1.46408 -0.419631 -0.032327 -0.534677
6.63668 2.51592 0.10731 0.728685 0.840421 -1.303446
5.26417 0.91298 2.79801 -0.402180 -1.357139 -0.324772
7.81075 5.09797 4.01631 -0.137491 -0.863386 -1.442405
9.17350 3.42756 4.07526 0.794063 -1.250722 -0.389337
6.87247 2.55383 2.71943 0.828871 2.140029 0.785837
4.97455 0.75928 0.04808 -0.196132 -0.884378 0.822958
7.59784 4.92720 6.55053 0.732696 -1.041098 1.508902
9.23231 3.42272 6.65052 0.067273 0.965177 0.288668
6.62936 2.65422 5.37768 0.005907 -0.064408 0.681769
5.24233 0.86608 7.97199 0.275653 1.755386 1.007693
7.70856 5.04796 9.24415 0.638367 0.537303 0.022239
9.16308 3.42265 9.36916 0.239373 0.787231 -0.042796
6.85709 2.71548 8.11422 -1.014336 -0.111603 -1.280371
5.28449 5.28847 5.39143 -1.695420 -2.375275 -1.198160
7.99813 9.44069 1.26468 -0.134425 -0.176361 -1.314646
9.68176 7.89782 1.37804 0.333325 1.022272 0.092527
7.00011 6.84267 0.06507 0.492918 1.023013 -0.185405
5.91889 5.59088 2.68008 0.088418 1.061618 3.626345
7.91786 9.43561 4.33758 1.054352 -0.869623 -1.207144
9.71696 7.89568 4.08112 -0.336188 0.669895 0.240279
7.60889 7.34860 2.74056 -0.291461 0.242840 0.759744
5.14917 5.05732 0.32169 -0.141483 0.263635 -0.819078
7.35500 0.59171 6.68221 0.033939 -0.252795 0.708733
9.69150 7.76741 6.65173 -1.360377 1.181511 -1.108933
7.06723 6.83395 5.38549 0.791419 3.101955 -0.627381
5.89873 5.71525 8.02138 0.174402 0.980936 -0.092790
8.12722 9.56953 9.37395 -0.079846 0.327655 0.902789
9.62168 7.81983 9.54889 0.329465 -0.858117 -0.248621
7.53025 7.51595 7.98704 0.156811 0.329445 0.733624
9.19069 6.23777 2.83195 -1.348787 0.300581 -0.337540
1.36833 4.18087 8.03615 -0.083812 0.643810 0.013590
8.48439 0.87517 2.82256 -0.022218 -0.409658 0.431012
9.95126 9.34705 8.12719 0.909724 0.178205 -0.137127
4.54406 4.64443 2.75945 0.234120 0.450288 0.036889
4.83676 4.47783 8.07715 0.796374 0.695931 -0.162453
6.34047 8.95518 2.95910 -0.309430 0.791582 -0.608341
6.47302 8.98394 8.00260 0.340993 -0.817131 -0.405011
-----------------------------------------------------------------------------------
total drift: -0.005450 -0.006415 0.016232
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.0488738945 eV
energy without entropy= -740.0643248655 energy(sigma->0) = -740.05402422
d Force = 0.7797789E+00[-0.924E+01, 0.108E+02] d Energy = 0.8187990E+00-0.390E-01
d Force =-0.4233737E+02[-0.128E+03, 0.429E+02] d Ewald =-0.7754690E+02 0.352E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 111066 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 173 -------------------------------------------
RANDOM_SEED = 569612804 111708 0
--------------------------------------- Ionic step 174 -------------------------------------------
RANDOM_SEED = 569612804 112350 0
--------------------------------------- Ionic step 175 -------------------------------------------
RANDOM_SEED = 569612804 112992 0
--------------------------------------- Ionic step 176 -------------------------------------------
RANDOM_SEED = 569612804 113634 0
--------------------------------------- Ionic step 177 -------------------------------------------
RANDOM_SEED = 569612804 114276 0
--------------------------------------- Ionic step 178 -------------------------------------------
RANDOM_SEED = 569612804 114918 0
--------------------------------------- Ionic step 179 -------------------------------------------
RANDOM_SEED = 569612804 115560 0
--------------------------------------- Ionic step 180 -------------------------------------------
RANDOM_SEED = 569612804 116202 0
--------------------------------------- Ionic step 181 -------------------------------------------
RANDOM_SEED = 569612804 116844 0
--------------------------------------- Ionic step 182 -------------------------------------------
--------------------------------------------
Iteration 182( 1) number of electron 519.9999917 magnetization
--------------------------------------------
Iteration 182( 2) number of electron 519.9999917 magnetization
--------------------------------------------
Iteration 182( 3) number of electron 519.9999917 magnetization
--------------------------------------------
Iteration 182( 4) number of electron 520.0000072 magnetization
--------------------------------------------
Iteration 182( 5) number of electron 520.0000070 magnetization
--------------------------------------------
Iteration 182( 6) number of electron 520.0000070 magnetization
--------------------------------------------
Iteration 182( 7) number of electron 520.0000071 magnetization
--------------------------------------------
Iteration 182( 8) number of electron 520.0000070 magnetization
--------------------------------------------
Iteration 182( 9) number of electron 520.0000070 magnetization
--------------------------------------------
Iteration 182( 10) number of electron 520.0000070 magnetization
--------------------------------------------
Iteration 182( 11) number of electron 520.0000070 magnetization
--------------------------------------------
Iteration 182( 12) number of electron 520.0000070 magnetization
--------------------------------------------
Iteration 182( 13) number of electron 520.0000070 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -38.5306363 -18.8708953 2.7148097 -15.9210859 -4.3145281 2.9444480
in kB -70.9611118 -34.7541551 4.9998115 -29.3215494 -7.9459813 5.4227317
external PRESSURE = -33.5718185 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.88 kB
total pressure = -26.69 kB
Total+kin. -63.559 -28.524 12.021 -28.705 -8.712 5.938
energy-cutoff : 400.00
volume of cell : 869.95
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.98900 3.92123 0.22233 0.819411 0.294202 -0.354236
1.55826 1.59777 1.39141 -0.887997 -0.640394 0.773691
3.63890 3.62465 2.79132 0.977350 1.013229 -0.655407
1.55796 1.37163 4.03143 -1.942263 0.483075 -0.304101
4.14465 4.02541 5.45995 -1.421082 1.273101 0.348961
1.49107 1.49292 6.72223 0.300942 0.790332 -1.506810
3.81104 3.67959 8.15112 -1.050240 -0.122464 -0.150635
1.46991 1.61222 9.43370 -0.659802 -0.909298 -3.278369
4.55845 8.56650 0.03676 0.739376 0.515839 -1.064624
1.72488 6.02684 1.37276 1.308791 -0.157584 -1.029719
3.94429 8.00582 2.66700 0.843102 -0.237895 0.263542
1.86738 5.91547 4.10672 -1.670646 2.798427 0.350580
4.62122 8.56694 5.41582 -0.530183 1.742338 -2.505516
1.80050 6.05411 6.58303 -0.943138 -0.981180 2.029055
3.92715 8.02599 8.04650 -0.720722 0.411708 -0.449837
1.81309 5.96402 9.43745 0.278016 -0.073461 0.417345
8.68659 4.50628 0.00320 0.505241 0.797985 0.091980
6.03552 1.73328 1.35665 -0.490805 1.576463 0.414705
8.17113 3.78778 2.65377 0.554668 0.983080 0.459950
5.90557 1.78281 4.22184 0.908220 0.042471 -0.738762
8.73412 4.46606 5.40861 1.173873 1.479076 -3.807673
6.04995 1.78545 6.66930 -0.353897 1.440732 0.680058
8.10957 3.82749 7.96714 -0.059627 0.969047 0.843859
5.96645 1.72069 9.46484 0.356355 1.600372 0.538116
9.28756 9.08425 0.00964 -1.372354 -1.231031 1.595775
6.13303 6.06281 1.16877 1.269317 -0.766485 -1.590202
8.73451 8.62916 2.72324 1.195349 -0.988854 0.061553
6.76247 6.54519 3.82626 -0.005135 -0.466034 -0.317847
9.16783 9.02033 5.38443 0.175387 -0.681410 -0.571301
6.22372 6.06247 6.46466 0.617375 0.870356 -0.578274
8.80131 8.61074 8.07617 0.629860 -0.166488 -0.314179
6.71286 6.62381 9.10558 0.552949 -0.984676 1.519256
0.38261 0.44657 5.42044 2.548787 2.248399 0.106611
2.88497 4.49775 1.42999 -1.125845 0.004596 -0.332451
4.56776 2.75195 1.44445 -0.300616 0.457991 -1.004662
2.23934 2.24762 0.01334 0.169871 0.288095 2.072882
0.88321 0.78995 2.62763 -0.560726 -0.200801 0.886522
2.88220 4.61765 4.10318 1.565640 -1.922751 0.429180
4.56847 2.95052 4.16820 -0.202168 -0.299171 0.158617
2.50768 2.27160 2.71473 0.288895 1.804644 0.873726
0.47835 0.55561 0.10189 1.001543 1.202068 -0.893329
2.94798 4.71033 6.64487 1.621133 -1.427163 -0.529903
4.53117 2.82449 6.65531 0.187665 0.767598 0.634288
2.18438 2.16115 5.37047 0.132366 -0.377743 -0.224200
0.80703 0.98003 8.04072 -0.313311 0.439416 1.683604
3.05441 4.65396 9.56651 0.207691 -0.787897 -1.296921
4.62910 2.84143 9.49752 -1.067709 1.221474 -0.672508
2.39547 2.69794 8.08352 -0.745933 -1.071002 -0.161937
0.77228 5.17377 5.39034 -0.469322 -2.050947 0.013181
3.53397 9.04938 1.29917 0.505578 0.555735 0.405721
5.08055 7.43027 1.38332 -1.135279 2.081542 -1.376958
2.55951 6.70049 0.03637 0.480636 0.093332 1.482110
0.87022 5.31338 2.69480 -0.603634 0.153743 1.408825
3.46529 9.01651 4.00883 0.889624 0.603636 1.429138
5.15262 7.61951 3.95901 0.599864 0.394036 0.202738
2.78246 6.86847 2.68689 -1.467720 -2.000171 0.333299
0.79654 5.03777 0.13192 -0.714730 -0.672226 -0.565261
3.55692 9.17459 6.75868 0.386492 -0.175247 -0.827038
5.01946 7.51490 6.60297 0.401282 -1.006379 1.622344
2.61310 6.82569 5.41535 0.312697 -0.352480 -2.030115
0.99909 5.14744 8.07086 1.114209 -0.494664 -0.258068
3.54667 9.24082 9.27913 0.634143 -1.108918 0.900992
5.13067 7.61985 9.23138 -0.502730 0.584563 1.026527
2.67472 6.85475 8.05307 0.314240 0.500523 -0.201179
5.00840 0.78911 5.44779 -0.334594 -0.462054 0.134160
7.72642 4.94375 1.36224 -1.262657 0.269110 -1.004388
9.23753 3.42398 1.26894 1.517578 -1.243483 1.193062
6.69620 2.52550 0.05689 -0.172745 0.248256 0.287381
5.16798 0.97955 2.83246 0.782359 0.091174 -0.785384
7.87052 5.06615 3.86651 -0.705233 0.255958 2.000509
9.20791 3.36759 4.06883 0.680887 -0.605637 -0.659064
6.96015 2.66271 2.69819 -1.632280 -1.032862 0.164477
4.95679 0.71988 -0.00237 -0.090242 -1.232205 1.284318
7.56892 4.83844 6.62696 0.044838 1.347604 -0.840112
9.28225 3.49034 6.63863 0.274435 -0.969761 1.558823
6.68221 2.70384 5.37159 -0.236848 -1.289625 0.586002
5.35326 0.88949 8.06305 -0.646769 0.191356 -0.729072
7.72677 5.03211 9.22544 0.048011 0.964683 0.781223
9.23142 3.50158 9.29412 0.886205 -0.981406 0.652188
6.77171 2.85709 8.02547 -0.022919 -1.846186 -0.203645
5.32289 5.24414 5.37628 -0.945863 -1.258260 0.122830
7.97167 9.45210 1.21393 -0.054475 -0.630011 0.450497
9.74483 8.00600 1.37595 -0.147669 0.725874 -0.372012
7.06958 6.92860 0.02131 -0.963205 -0.478815 0.785486
5.94801 5.75300 2.69706 -0.492362 -0.536466 1.614249
7.93495 9.44608 4.29899 -1.306718 0.070076 -0.474685
9.70447 7.92450 4.08804 0.084109 0.367273 -0.479775
7.73133 7.31239 2.67571 -0.903181 0.442556 0.903139
5.23687 5.03680 0.27045 -0.048641 0.153839 -0.524095
7.35434 0.64890 6.76681 -0.661444 0.063877 -0.342598
9.54209 7.86475 6.55226 0.795564 -1.223501 1.051501
7.16412 7.01610 5.35009 -0.998885 -1.188735 1.015638
5.88591 5.80400 8.03387 -0.214787 -0.021384 -1.988889
7.30248 0.60899 9.49045 0.878454 -0.856105 -1.407438
9.65877 7.84358 9.56662 -0.668455 -0.259149 -1.043604
7.57498 7.51191 8.07554 -0.448412 0.858836 -0.630142
8.99875 6.31391 2.82042 1.747714 -0.441443 -0.745310
1.40853 4.17401 8.02852 -0.373099 1.061003 0.028694
8.45976 0.81299 2.87114 0.925620 1.695629 -0.017264
9.97238 9.29053 8.10244 0.627835 0.371228 0.032140
4.65846 4.61909 2.61260 -0.497498 -0.623165 0.815038
4.80333 4.66798 8.04733 -0.498449 -0.599570 0.027905
6.34421 9.10055 2.82536 -0.002655 -1.195286 0.190367
6.55763 8.99072 7.96546 -0.205824 -0.326710 0.104378
-----------------------------------------------------------------------------------
total drift: 0.008017 0.004917 0.003238
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -739.5269416694 eV
energy without entropy= -739.5606232368 energy(sigma->0) = -739.53816886
d Force =-0.4627433E+00[-0.116E+02, 0.106E+02] d Energy =-0.5219322E+00 0.592E-01
d Force = 0.3541803E+02[-0.624E+02, 0.133E+03] d Ewald = 0.1726226E+02 0.182E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 117486 0
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 183 -------------------------------------------
RANDOM_SEED = 569612804 118128 0
--------------------------------------- Ionic step 184 -------------------------------------------
RANDOM_SEED = 569612804 118770 0
--------------------------------------- Ionic step 185 -------------------------------------------
RANDOM_SEED = 569612804 119412 0
--------------------------------------- Ionic step 186 -------------------------------------------
RANDOM_SEED = 569612804 120054 0
--------------------------------------- Ionic step 187 -------------------------------------------
RANDOM_SEED = 569612804 120696 0
--------------------------------------- Ionic step 188 -------------------------------------------
RANDOM_SEED = 569612804 121338 0
--------------------------------------- Ionic step 189 -------------------------------------------
RANDOM_SEED = 569612804 121980 0
--------------------------------------- Ionic step 190 -------------------------------------------
RANDOM_SEED = 569612804 122622 0
--------------------------------------- Ionic step 191 -------------------------------------------
RANDOM_SEED = 569612804 123264 0
--------------------------------------- Ionic step 192 -------------------------------------------
--------------------------------------------
Iteration 192( 1) number of electron 520.0000070 magnetization
--------------------------------------------
Iteration 192( 2) number of electron 520.0000070 magnetization
--------------------------------------------
Iteration 192( 3) number of electron 520.0000070 magnetization
--------------------------------------------
Iteration 192( 4) number of electron 519.9999891 magnetization
--------------------------------------------
Iteration 192( 5) number of electron 519.9999892 magnetization
--------------------------------------------
Iteration 192( 6) number of electron 519.9999892 magnetization
--------------------------------------------
Iteration 192( 7) number of electron 519.9999891 magnetization
--------------------------------------------
Iteration 192( 8) number of electron 519.9999892 magnetization
--------------------------------------------
Iteration 192( 9) number of electron 519.9999892 magnetization
--------------------------------------------
Iteration 192( 10) number of electron 519.9999892 magnetization
--------------------------------------------
Iteration 192( 11) number of electron 519.9999892 magnetization
--------------------------------------------
Iteration 192( 12) number of electron 519.9999892 magnetization
--------------------------------------------
Iteration 192( 13) number of electron 519.9999892 magnetization
--------------------------------------------
Iteration 192( 14) number of electron 519.9999892 magnetization
--------------------------------------------
Iteration 192( 15) number of electron 519.9999892 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -42.6349387 -23.5855142 -0.4002537 -17.3372024 0.7793077 4.2616038
in kB -78.5363168 -43.4460439 -0.7372933 -31.9362491 1.4355352 7.8501501
external PRESSURE = -40.9065513 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.23 kB
total pressure = -33.67 kB
Total+kin. -71.538 -35.499 6.018 -33.169 2.289 7.514
energy-cutoff : 400.00
volume of cell : 869.77
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.00152 3.98729 0.22570 -1.130860 -0.433677 -1.017770
1.58458 1.56730 1.42474 -0.017795 -0.616160 0.087886
3.71544 3.63994 2.82349 0.620245 0.718027 -0.466045
1.55851 1.50179 4.01249 -1.316027 -0.961374 -1.191502
4.05631 3.96956 5.46958 0.079034 0.467142 -1.347515
1.50812 1.42166 6.68804 -0.122292 1.238483 -1.073373
3.76570 3.67316 8.15369 -0.176820 0.370342 -1.436522
1.44175 1.57155 9.36872 2.101657 1.122497 2.133309
4.54856 8.57974 0.00453 0.561280 0.972183 0.558676
1.78540 6.06569 1.31474 0.056079 -1.577833 1.530979
3.93117 8.01089 2.70221 0.316455 -0.287974 -1.348441
1.80339 5.98526 4.13974 0.197447 0.197055 -1.380212
4.60643 8.56892 5.31050 0.437745 1.773481 2.061126
1.78816 5.91462 6.62430 0.252058 1.468758 -0.477477
3.97711 8.02117 8.02211 -0.110934 -0.009210 -1.016094
1.84232 5.95933 9.35934 0.787546 1.305425 2.098273
8.72362 4.52175 0.03163 1.220334 -0.864889 0.771934
5.94446 1.77738 1.32771 -0.846069 0.108651 -0.153463
8.18807 3.74118 2.72410 0.523740 -0.280561 -1.311900
5.94285 1.70922 4.19454 -1.406241 1.260405 -0.193187
8.77118 4.50205 5.28606 0.374359 -2.001636 1.951951
6.00512 1.77879 6.67680 -1.899073 0.856458 -0.168607
8.12866 3.82519 8.01154 0.331968 1.162692 -1.516421
6.00071 1.82631 9.39876 -0.857530 -0.111077 1.201764
9.14410 9.05073 0.08961 1.500538 0.856755 -1.267942
6.20829 6.03571 1.11198 -1.335286 -0.446082 3.215535
8.73274 8.66042 2.65696 -0.328010 -2.247715 2.516083
6.65558 6.48914 3.86503 1.274265 1.429198 -0.675270
9.14400 9.05516 5.42840 1.350059 -0.730385 -0.609551
6.28106 6.08750 6.44061 -1.595087 -1.530440 -1.428247
8.78080 8.57995 8.10623 1.467231 -0.079981 -1.199227
6.74799 6.60290 9.19153 -1.376885 -0.256337 -1.236084
0.55734 0.52775 5.43341 -1.812312 -1.321303 0.682291
2.82641 4.51116 1.44630 0.864129 0.559950 -1.086647
4.49681 2.77940 1.33665 0.533469 -0.147958 0.450310
2.26713 2.21866 0.06553 -0.612057 -0.412103 -0.877802
0.83306 0.81732 2.67218 1.211219 -0.132297 0.892680
2.97134 4.51326 4.10930 -1.053383 1.607733 1.013174
4.56733 2.86747 4.19692 0.342143 -0.463398 -0.304067
2.51936 2.39588 2.80909 -1.031114 -0.611193 -0.658199
0.49158 0.58665 0.06057 -0.892610 -0.814300 -0.339250
2.89068 4.51850 6.57954 -0.594744 0.858317 0.853684
4.56730 2.89783 6.66934 0.147636 -1.356599 1.277035
2.15451 2.16174 5.35196 1.655360 1.180223 1.346494
0.77495 1.02066 8.04411 -0.894132 -1.073939 -0.331802
3.04445 4.66679 9.46708 -0.134979 0.273323 0.635988
4.59996 2.99073 9.47240 1.085318 -1.183107 0.191079
2.36764 2.61862 8.13396 0.733826 -0.268382 -0.648718
0.76562 5.05014 5.33354 1.368273 0.650123 -0.089784
3.54232 9.15350 1.35321 0.445674 -0.505505 0.023910
4.97537 7.47902 1.33434 -0.265126 -0.164645 0.041535
2.58967 6.71064 0.06537 0.131291 -0.026552 -1.236597
0.91041 5.32677 2.67061 -1.086986 0.322173 1.289390
3.56705 9.08068 3.99318 -0.162570 0.415547 0.878017
5.19258 7.60518 4.03467 0.001373 -0.239302 -1.061186
2.67172 6.86223 2.76465 1.036406 -0.151200 -0.535859
0.76679 5.06876 0.08671 0.246094 0.316979 -0.033753
3.60107 9.20099 6.73415 -0.250884 -0.220664 -0.372366
4.94057 7.47212 6.62376 0.933518 -0.092285 -0.436362
2.59080 6.76922 5.37779 -0.288261 -1.136152 0.580674
1.05481 5.10628 8.05193 0.060038 0.047078 -0.777892
3.61410 9.14720 9.26250 -1.519473 0.853325 0.931698
5.18689 7.66892 9.28781 -0.187144 -1.695775 -0.431993
2.67565 6.88172 7.98241 0.290101 -0.550773 0.597136
4.99312 0.79828 5.51278 -0.739489 -1.326031 -0.885452
7.66472 4.95793 1.35634 0.690773 -1.209002 -0.268127
9.38206 3.37805 1.31262 -2.711233 2.146907 0.944803
6.70896 2.55111 0.03898 -0.286044 -0.061243 0.283168
5.15155 0.93802 2.76814 1.551790 -0.929291 0.127683
7.94126 5.02881 3.92046 -2.091319 -0.065580 -0.832753
9.23395 3.21349 4.01915 -0.794199 1.941217 0.374770
6.91139 2.62862 2.72425 -0.701792 0.147833 -0.340221
4.97764 0.68054 0.05479 0.445820 1.159436 -0.229317
7.61706 4.89304 6.59071 0.491241 0.117848 -0.319329
9.27439 3.50052 6.66672 0.088290 -0.472984 0.005943
6.67366 2.55547 5.38500 1.052697 0.878092 0.144849
5.25072 0.90581 8.08320 1.176943 -0.213912 -0.363305
7.70364 5.06666 9.37728 0.294118 0.067858 -0.750677
9.31803 3.51998 9.30318 -1.716778 0.580863 0.647750
6.79192 2.77544 7.97408 0.645828 -0.289837 1.541493
5.26075 5.12413 5.44451 1.201751 1.336518 0.195383
7.85856 9.42823 1.22629 0.414916 -0.573993 -0.634446
9.74242 8.09247 1.36760 0.244163 -1.196563 -0.906676
6.98810 7.07509 0.12227 0.845056 -1.160532 -1.359987
5.81196 5.77635 2.73332 1.288941 0.215689 -1.734436
7.85351 9.42466 4.25559 1.415333 -0.951420 -0.160094
9.71144 7.99621 4.09866 -0.376135 0.359207 -0.441586
7.71436 7.32092 2.74600 -1.070023 -0.216163 0.652201
5.29357 5.00102 0.23032 0.237420 1.335340 -0.227507
7.25802 0.62350 6.74979 1.131763 -1.242815 -0.175584
9.49706 7.71128 6.59722 0.321308 0.572527 -0.481411
7.17833 6.92885 5.36342 -0.531135 0.241456 -0.427029
6.00597 5.80926 7.93888 -0.400006 -0.008423 3.591367
8.15448 9.57537 9.44912 -0.441552 0.624007 -0.889375
9.67337 7.82836 9.42006 -0.434609 -0.496002 1.465472
7.45107 7.59370 8.08868 0.368059 0.789994 0.100253
9.05247 6.26070 2.77110 1.130256 -0.078328 -0.604733
1.49356 4.20389 7.91359 -0.390838 -0.649086 0.545768
8.36101 0.87567 2.65214 1.132028 2.164832 0.907479
9.95370 9.30413 7.98966 -0.180123 0.075098 -0.313107
4.83865 4.56274 2.69931 -1.566101 -1.464852 0.022224
4.75809 4.66888 7.86268 -0.923719 -0.236619 0.663708
6.53272 9.11030 2.76886 -1.201024 0.137482 -0.291712
6.54857 8.98692 7.97745 -0.844608 0.564740 0.374731
-----------------------------------------------------------------------------------
total drift: 0.000993 0.003829 0.027668
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -739.8714494267 eV
energy without entropy= -739.8970809570 energy(sigma->0) = -739.87999327
d Force = 0.3490934E+00[-0.996E+01, 0.107E+02] d Energy = 0.3445078E+00 0.459E-02
d Force =-0.2347476E+02[-0.114E+03, 0.671E+02] d Ewald =-0.1637306E+02-0.710E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 123906 0
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 193 -------------------------------------------
RANDOM_SEED = 569612804 124548 0
--------------------------------------- Ionic step 194 -------------------------------------------
RANDOM_SEED = 569612804 125190 0
--------------------------------------- Ionic step 195 -------------------------------------------
RANDOM_SEED = 569612804 125832 0
--------------------------------------- Ionic step 196 -------------------------------------------
RANDOM_SEED = 569612804 126474 0
--------------------------------------- Ionic step 197 -------------------------------------------
RANDOM_SEED = 569612804 127116 0
--------------------------------------- Ionic step 198 -------------------------------------------
RANDOM_SEED = 569612804 127758 0
--------------------------------------- Ionic step 199 -------------------------------------------
RANDOM_SEED = 569612804 128400 0
--------------------------------------- Ionic step 200 -------------------------------------------
RANDOM_SEED = 569612804 129042 0
--------------------------------------- Ionic step 201 -------------------------------------------
RANDOM_SEED = 569612804 129684 0
--------------------------------------- Ionic step 202 -------------------------------------------
--------------------------------------------
Iteration 202( 1) number of electron 519.9999892 magnetization
--------------------------------------------
Iteration 202( 2) number of electron 519.9999892 magnetization
--------------------------------------------
Iteration 202( 3) number of electron 519.9999892 magnetization
--------------------------------------------
Iteration 202( 4) number of electron 519.9999963 magnetization
--------------------------------------------
Iteration 202( 5) number of electron 519.9999963 magnetization
--------------------------------------------
Iteration 202( 6) number of electron 519.9999963 magnetization
--------------------------------------------
Iteration 202( 7) number of electron 519.9999964 magnetization
--------------------------------------------
Iteration 202( 8) number of electron 519.9999963 magnetization
--------------------------------------------
Iteration 202( 9) number of electron 519.9999963 magnetization
--------------------------------------------
Iteration 202( 10) number of electron 519.9999963 magnetization
--------------------------------------------
Iteration 202( 11) number of electron 519.9999963 magnetization
--------------------------------------------
Iteration 202( 12) number of electron 519.9999963 magnetization
--------------------------------------------
Iteration 202( 13) number of electron 519.9999963 magnetization
--------------------------------------------
Iteration 202( 14) number of electron 519.9999963 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -22.3579760 -13.5842699 0.0096782 -8.9694699 9.0288308 9.3705168
in kB -41.2633861 -25.0708282 0.0178619 -16.5538554 16.6634106 17.2940187
external PRESSURE = -22.1054508 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.29 kB
total pressure = -14.81 kB
Total+kin. -34.309 -18.245 8.110 -16.248 16.801 16.214
energy-cutoff : 400.00
volume of cell : 868.12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.99007 4.00670 0.17229 0.834730 -0.622445 -1.228533
1.62217 1.47674 1.40860 -0.707239 0.603726 -1.999206
3.59679 3.66743 2.89825 2.069880 0.621651 -2.411995
1.56011 1.56745 4.02126 -0.366107 -0.732043 -0.517891
3.97994 3.93533 5.45109 1.369533 1.359583 0.750762
1.46956 1.44319 6.64293 -0.543868 0.737129 1.080153
3.71917 3.65295 8.09491 -0.332589 0.498834 -0.087807
1.45843 1.62129 9.33484 -0.924466 -0.828078 -0.163636
4.61709 8.63288 0.00003 0.252589 -1.138673 -0.942237
1.81612 6.03039 1.30024 0.476364 -0.433055 0.080176
3.94759 8.06742 2.69542 0.640764 -0.843574 -1.359251
1.79630 6.08785 4.11016 0.281817 -0.854134 -0.495924
4.66461 8.64024 5.36301 -1.850776 -1.923498 -0.031131
1.79046 5.98043 6.60550 -0.888349 -2.091404 2.020876
3.89753 8.04359 7.98939 0.844648 -0.619482 0.548454
1.89486 5.94420 9.40134 -0.599475 0.967405 0.691021
8.73620 4.48715 0.09459 -1.617783 1.098787 -1.455634
5.86334 1.77344 1.29163 1.988552 -0.584820 -0.104223
8.12483 3.69923 2.71682 -1.377524 1.108007 -0.764402
5.88696 1.64171 4.17169 1.228887 1.505931 -0.166610
8.84442 4.41588 5.30312 -2.406106 1.980499 -0.025212
5.92803 1.73186 6.65931 1.776607 0.351239 0.222703
8.10017 3.87522 7.95903 -0.654551 1.627575 1.184766
5.93437 1.84906 9.39789 1.554586 -0.031713 -0.173678
9.16510 9.03242 0.00965 -0.358959 0.017180 0.185479
6.18962 5.97467 1.13120 -0.168378 1.055927 1.062723
8.72206 8.57249 2.74353 -1.131309 0.572460 -1.180600
6.59698 6.56515 3.81933 1.752339 -0.628270 1.905717
9.23079 9.01928 5.44147 -2.137317 -0.665255 0.185510
6.16612 6.02880 6.48393 1.911726 0.372987 -1.164131
8.78012 8.46889 8.12959 0.500044 1.129070 -1.331818
6.60291 6.59416 9.23970 0.906503 -1.159883 -2.568432
0.54404 0.48668 5.46406 -0.050038 0.702404 -0.323598
2.90887 4.50681 1.36861 -1.388840 1.293913 0.567400
4.44640 2.71921 1.27910 0.350593 1.268319 0.530330
2.31781 2.20805 10.59978 -0.264533 1.060206 2.096398
0.90682 0.79439 2.69461 0.306269 -0.050143 0.794041
2.97462 4.60427 4.17900 -0.377867 -0.163256 -0.705676
4.53671 2.82506 4.18601 -0.747000 0.511841 0.260251
2.45182 2.44689 2.71993 -0.706639 -0.582364 0.807047
0.44007 0.64811 0.02703 -0.330756 -1.090415 0.614875
2.83203 4.48337 6.61760 0.477635 0.480693 0.378440
4.54989 2.86892 6.77529 0.404072 -0.911766 -1.769480
2.23602 2.25361 5.40977 -0.232335 -0.369381 -0.786520
0.73036 0.98814 7.99622 0.560949 0.218065 1.202797
3.03613 4.65566 9.43902 -0.387779 -0.603404 0.993516
4.63453 2.98536 9.40823 -0.423894 0.119812 0.605618
2.36577 2.51126 8.10786 0.698277 0.829396 -0.502942
0.86389 5.01521 5.30349 -0.694023 0.131634 -0.064964
3.55722 9.12588 1.24999 -0.648149 1.173944 1.819992
4.95132 7.50566 1.32536 0.626352 0.539917 -0.047017
2.61835 6.74036 0.00351 0.007916 -1.071519 0.598758
0.94553 5.40738 2.82198 -0.738032 -0.895186 -1.489566
3.56624 9.16136 4.04773 0.402407 -0.473347 -0.235058
5.19030 7.62765 3.93591 -0.843872 1.389704 1.089792
2.80971 6.83345 2.72196 -0.694425 -0.154626 0.546069
0.83067 5.03804 0.12038 0.117458 -0.141422 0.366233
3.51869 9.15409 6.66504 0.935755 -0.365211 0.125095
4.97710 7.43562 6.60619 -0.488123 1.600735 -0.076102
2.56141 6.69926 5.38522 1.808147 1.696926 -0.074099
1.00925 5.06325 8.05539 1.194679 -0.278335 0.192711
3.58466 9.11385 9.30030 -0.859811 1.072338 -0.313084
5.12173 7.57293 9.29517 -0.719996 0.686274 -0.267026
2.65674 6.90677 8.03056 0.075509 -1.110968 -0.744047
4.97510 0.73041 5.43626 0.611261 1.207646 0.725239
7.52936 4.90245 1.30479 0.924755 -0.817209 -0.003126
9.25784 3.54145 1.42137 0.888962 -1.621307 0.528363
6.69490 2.46853 -0.00869 0.005987 1.077654 1.922713
5.18713 0.91655 2.81895 -0.623309 -2.175496 -2.304679
7.70398 4.90179 3.85605 1.190615 -0.262406 1.626777
9.25985 3.31068 4.04237 0.291310 -0.631820 -0.421675
6.84998 2.60049 2.68886 -0.467342 -0.247842 -0.270274
5.01847 0.78730 0.00239 -1.493685 -1.463150 0.059090
7.64370 4.93304 6.59406 0.246509 -0.528611 0.152498
9.18856 3.42557 6.63583 1.480941 -0.916746 0.020239
6.65237 2.48376 5.34900 0.054547 0.774521 1.120116
5.20985 0.96086 8.05045 0.476135 -1.703097 0.788570
7.72291 5.11987 9.41995 -0.087737 0.030174 -1.315913
9.15120 3.49536 9.37190 1.614024 -0.876605 -0.400904
6.89892 2.74237 8.05688 -1.318335 -1.178556 -0.682125
5.22713 5.16444 5.50005 -1.502328 -1.738414 -0.981615
7.88115 9.30690 1.16310 -0.019117 0.464407 0.388758
9.76097 7.93637 1.31373 -0.746233 0.867148 0.534071
6.95045 7.01346 0.06210 0.467995 -0.100674 2.203665
5.78390 5.80885 2.70593 -0.584102 -1.070786 -1.446170
7.83269 9.37838 4.18738 1.500319 -0.926220 0.118568
9.66170 8.01877 4.09770 1.443148 -0.890914 0.165316
7.65500 7.25329 2.75466 0.860877 0.936226 -0.219365
5.20274 5.17376 0.12172 -0.864689 -1.103794 -0.084199
8.05833 9.45861 6.59334 -0.534756 0.848456 0.610717
9.55335 7.66086 6.58237 0.015599 0.347749 -0.460393
7.19526 6.86241 5.35852 -2.337139 -0.043754 -0.567266
5.94140 5.75198 8.02026 -0.222429 -0.367801 0.780598
8.08107 9.52407 9.36091 0.962213 0.531096 0.588708
9.68974 7.75768 9.47276 -1.145698 0.743580 -0.046082
7.39734 7.60614 8.15745 -0.684769 -0.757839 -0.204580
9.04551 6.23936 2.84189 0.699264 -0.206656 -0.370195
1.36679 4.07595 8.07965 -0.434019 1.521285 -0.200605
8.36986 0.83040 2.70618 0.827416 0.828738 0.152746
9.85634 9.33843 7.87970 -0.528175 -0.937845 0.350417
4.70358 4.52887 2.62417 -0.294213 -0.798224 0.439936
4.61157 4.71262 7.96600 -0.119765 0.200142 -0.161877
6.32043 8.95313 2.73625 -0.374430 1.312253 -0.117327
6.36651 8.98861 8.21990 0.125317 0.686134 -0.952486
-----------------------------------------------------------------------------------
total drift: -0.000394 -0.022117 0.002425
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.0396215026 eV
energy without entropy= -740.0513683106 energy(sigma->0) = -740.04353711
d Force = 0.1055396E+00[-0.101E+02, 0.103E+02] d Energy = 0.1681721E+00-0.626E-01
d Force =-0.3774937E+02[-0.105E+03, 0.296E+02] d Ewald =-0.1496533E+02-0.228E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 130326 0
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 203 -------------------------------------------
RANDOM_SEED = 569612804 130968 0
--------------------------------------- Ionic step 204 -------------------------------------------
RANDOM_SEED = 569612804 131610 0
--------------------------------------- Ionic step 205 -------------------------------------------
RANDOM_SEED = 569612804 132252 0
--------------------------------------- Ionic step 206 -------------------------------------------
RANDOM_SEED = 569612804 132894 0
--------------------------------------- Ionic step 207 -------------------------------------------
RANDOM_SEED = 569612804 133536 0
--------------------------------------- Ionic step 208 -------------------------------------------
RANDOM_SEED = 569612804 134178 0
--------------------------------------- Ionic step 209 -------------------------------------------
RANDOM_SEED = 569612804 134820 0
--------------------------------------- Ionic step 210 -------------------------------------------
RANDOM_SEED = 569612804 135462 0
--------------------------------------- Ionic step 211 -------------------------------------------
RANDOM_SEED = 569612804 136104 0
--------------------------------------- Ionic step 212 -------------------------------------------
RANDOM_SEED = 569612804 136746 0
--------------------------------------- Ionic step 213 -------------------------------------------
RANDOM_SEED = 569612804 137388 0
--------------------------------------- Ionic step 214 -------------------------------------------
--------------------------------------------
Iteration 214( 1) number of electron 519.9999963 magnetization
--------------------------------------------
Iteration 214( 2) number of electron 519.9999963 magnetization
--------------------------------------------
Iteration 214( 3) number of electron 519.9999963 magnetization
--------------------------------------------
Iteration 214( 4) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 214( 5) number of electron 520.0000051 magnetization
--------------------------------------------
Iteration 214( 6) number of electron 520.0000052 magnetization
--------------------------------------------
Iteration 214( 7) number of electron 520.0000051 magnetization
--------------------------------------------
Iteration 214( 8) number of electron 520.0000051 magnetization
--------------------------------------------
Iteration 214( 9) number of electron 520.0000052 magnetization
--------------------------------------------
Iteration 214( 10) number of electron 520.0000052 magnetization
--------------------------------------------
Iteration 214( 11) number of electron 520.0000052 magnetization
--------------------------------------------
Iteration 214( 12) number of electron 520.0000052 magnetization
--------------------------------------------
Iteration 214( 13) number of electron 520.0000052 magnetization
--------------------------------------------
Iteration 214( 14) number of electron 520.0000052 magnetization
--------------------------------------------
Iteration 214( 15) number of electron 520.0000052 magnetization
--------------------------------------------
Iteration 214( 16) number of electron 520.0000052 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -25.4967136 -20.1140599 -11.8274471 -7.7608472 2.9763608 -1.8558090
in kB -47.0999571 -37.1566066 -21.8487865 -14.3365760 5.4982172 -3.4282271
external PRESSURE = -35.3684501 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.86 kB
total pressure = -28.51 kB
Total+kin. -40.148 -30.012 -15.376 -15.012 5.808 -3.652
energy-cutoff : 400.00
volume of cell : 867.31
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.90782 3.89080 0.11869 1.032588 0.451471 -1.019009
1.52127 1.40219 1.38068 -1.842131 1.741765 1.280684
3.58744 3.69476 2.75947 1.065971 -0.944176 1.008427
1.50191 1.57617 4.00259 -0.066262 0.739769 1.585210
4.05792 3.93987 5.48139 -1.361161 -0.970532 -0.896049
1.42193 1.54552 6.73998 -0.581326 0.668639 -0.290365
3.69582 3.66053 8.04734 1.304696 0.004063 1.200920
1.53030 1.55887 9.38338 0.019079 1.359945 0.815831
4.61225 8.56517 -0.05061 -0.770084 1.771399 0.252014
1.90344 6.04420 1.42852 -1.529187 0.284179 -1.526277
3.88538 8.13403 2.65744 1.010490 0.717144 -0.005676
1.88927 6.09291 4.12155 -0.342056 -0.478891 1.294256
4.59342 8.67067 5.31902 -0.374646 0.604520 0.217743
1.81060 5.96057 6.65503 0.488929 0.122931 0.164579
3.95166 8.06525 7.97560 -0.745815 -0.556036 0.102777
1.85786 5.95901 9.50915 -0.317993 0.605599 -0.367042
8.73346 4.51802 0.06616 -1.502618 -2.724960 -0.168197
5.90528 1.74329 1.39661 0.794640 -0.333887 -3.171200
8.06943 3.75404 2.67486 0.442888 -0.737553 0.515332
5.96528 1.73998 4.11954 -1.040011 0.466539 0.094448
8.77378 4.46054 5.30698 -0.963235 -1.601915 1.192835
5.98260 1.72775 6.65454 0.116097 1.339045 -1.060919
7.98358 3.93060 8.08017 1.879616 -0.053637 -0.789919
6.03467 1.81058 9.44460 -1.238473 0.075628 0.437590
9.10318 8.98120 -0.00880 0.489191 -0.454557 0.940874
6.09540 6.00408 1.16407 -0.370498 -0.201030 -2.434445
8.67708 8.64446 2.71206 0.766388 -0.150191 -0.836414
6.64743 6.57378 3.78099 0.779061 -0.580792 -0.893036
9.20862 9.02479 5.46483 -0.234787 -1.121865 -1.553956
6.17909 6.10490 6.45871 -1.568480 -2.816680 2.465128
8.74713 8.48724 8.02955 -1.373368 -1.213955 0.137908
6.63988 6.53515 9.24570 -0.696477 -0.200455 -1.147778
0.45766 0.53682 5.54581 0.724008 0.689505 0.159929
2.83167 4.60158 1.40126 2.085143 -1.252737 0.635856
4.51161 2.83151 1.32138 -0.551982 0.469857 0.496584
2.21070 2.23531 0.11476 -0.639809 -0.190116 -0.712367
0.88195 0.74938 2.77730 -0.204822 -0.684341 -1.652364
2.99688 4.65516 4.14302 -0.730826 0.072274 0.004315
4.48635 2.81702 4.19597 0.017824 0.129625 -0.314123
2.35457 2.38868 2.74479 1.675515 2.264218 -0.197403
0.43202 0.59543 0.00812 0.235111 -0.645417 1.393058
2.82949 4.47911 6.75357 -0.165601 0.479724 -3.078051
4.58068 2.80286 6.71588 -0.376823 0.420979 0.065318
2.15419 2.25864 5.41159 -0.000389 -0.218537 -0.255272
0.73114 0.99408 8.10488 0.195996 -0.362040 -0.121750
2.87493 4.50131 9.51802 0.492382 0.885199 -0.161917
4.58739 2.95587 9.44379 0.577872 -0.336679 -0.286108
2.41628 2.46921 8.07608 0.007805 0.306882 0.039308
0.79234 5.07572 5.28265 1.049003 0.402311 0.719479
2.70766 0.18931 1.45244 0.802598 -1.285160 -1.379409
5.01997 7.58452 1.27610 -0.832941 -0.947813 1.291530
2.62402 6.71392 0.07653 0.143276 -0.281719 -0.225678
0.96079 5.37190 2.75272 -0.194854 0.397077 0.167019
3.45313 9.21315 4.02931 1.731340 -1.543455 0.953020
5.13155 7.78164 3.87370 0.820332 -0.833196 -0.164922
2.81599 6.86875 2.71761 -0.610367 -0.354475 0.377387
0.88493 4.89418 0.17904 0.428289 3.030082 -0.474377
3.56210 9.16503 6.69644 0.177578 0.240734 -0.044394
5.00165 7.45644 6.54257 -0.379438 1.198219 0.485886
2.68591 6.80547 5.46137 -0.773174 -1.521345 -0.623640
1.05338 5.17333 8.06417 -0.136908 -0.023627 0.927045
2.75501 0.29587 9.41031 0.385757 -2.482941 -0.706144
5.07495 7.62215 9.25504 -0.294514 0.373530 0.166513
2.73018 6.84476 8.05033 0.227825 0.356386 0.283864
5.03075 0.77045 5.40639 -0.560963 -0.672340 0.152034
7.51491 4.78512 1.29376 -0.154661 0.778937 0.353805
9.19444 3.34842 1.44874 -0.030834 0.322153 -0.894962
6.69698 2.50411 0.08442 -0.510631 -0.209884 0.809543
5.06710 0.95047 2.63544 0.610320 -2.018541 2.820837
7.69537 4.86293 3.98946 -0.975023 1.427552 -0.872705
9.15116 3.26524 4.03124 0.637817 0.092969 0.042487
6.89339 2.47003 2.73973 -0.974439 1.281163 -0.643763
4.87829 0.76107 0.02463 1.646770 0.526529 -0.192243
7.62927 4.92172 6.71646 -0.620492 1.408344 -1.614108
9.14189 3.38564 6.68730 0.723313 0.536115 -0.259259
6.71781 2.57458 5.30827 -0.352061 -0.642041 2.023374
5.29346 0.92494 8.04517 -0.331821 -0.833684 0.691388
7.70419 5.17203 9.33662 0.795155 -1.049579 0.634966
9.19649 3.52949 9.36928 -0.436929 -0.068633 0.062489
6.86827 2.67599 8.06779 -0.507094 0.072369 0.130899
5.19986 5.04009 5.53417 1.972044 2.352112 0.388298
7.83283 9.25660 1.18300 -0.376300 1.249990 -0.078387
9.62771 7.84897 1.23705 1.027827 0.443239 1.009778
6.95429 6.98552 0.13029 0.230955 -0.859391 -0.911628
5.80054 5.76647 2.69428 -0.234589 0.376463 1.024700
7.91314 9.39677 4.08846 -0.563528 -0.315628 1.291732
9.75514 7.98733 4.17459 -0.310508 0.086221 -1.746715
7.74473 7.25236 2.71515 -0.936679 -0.720031 1.177051
5.16324 5.12758 0.07583 -0.337213 0.057003 1.007591
8.01240 9.49523 6.56271 0.634445 -0.591929 0.831390
9.52893 7.65991 6.56359 -0.545960 0.626935 0.489968
6.99190 6.86363 5.29687 1.100725 1.141086 0.088133
5.84269 5.75519 8.05689 0.365969 0.134404 -1.117791
7.26359 0.53642 9.48475 -0.151949 -0.242987 -0.970163
9.59720 7.76835 9.46056 -0.074074 -0.736404 0.312866
7.32170 7.50650 8.07698 1.942116 1.834659 -0.220393
9.10329 6.37855 2.61782 0.361441 -0.400589 0.405895
1.53607 4.30418 8.14995 -0.966154 -0.315549 -0.338969
8.47579 0.84571 2.64674 0.221918 -0.088447 -0.179099
9.84722 9.27830 7.98917 0.429016 0.402729 -0.423567
4.82901 4.43477 2.81086 -1.182113 -0.510231 -0.370224
4.56706 4.80723 7.90228 -0.798168 -1.349039 0.744347
6.11516 8.98677 2.78167 -0.298840 1.440347 -0.813753
6.33777 8.94728 8.04856 0.362226 0.466461 -0.154676
-----------------------------------------------------------------------------------
total drift: -0.012735 -0.002618 0.005634
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.2353172090 eV
energy without entropy= -740.2610802763 energy(sigma->0) = -740.24390490
d Force = 0.2640533E+00[-0.110E+02, 0.115E+02] d Energy = 0.1956957E+00 0.684E-01
d Force = 0.5912983E+02[-0.336E+02, 0.152E+03] d Ewald = 0.7395853E+02-0.148E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 138030 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 215 -------------------------------------------
RANDOM_SEED = 569612804 138672 0
--------------------------------------- Ionic step 216 -------------------------------------------
RANDOM_SEED = 569612804 139314 0
--------------------------------------- Ionic step 217 -------------------------------------------
RANDOM_SEED = 569612804 139956 0
--------------------------------------- Ionic step 218 -------------------------------------------
RANDOM_SEED = 569612804 140598 0
--------------------------------------- Ionic step 219 -------------------------------------------
RANDOM_SEED = 569612804 141240 0
--------------------------------------- Ionic step 220 -------------------------------------------
RANDOM_SEED = 569612804 141882 0
--------------------------------------- Ionic step 221 -------------------------------------------
RANDOM_SEED = 569612804 142524 0
--------------------------------------- Ionic step 222 -------------------------------------------
RANDOM_SEED = 569612804 143166 0
--------------------------------------- Ionic step 223 -------------------------------------------
RANDOM_SEED = 569612804 143808 0
--------------------------------------- Ionic step 224 -------------------------------------------
--------------------------------------------
Iteration 224( 1) number of electron 520.0000052 magnetization
--------------------------------------------
Iteration 224( 2) number of electron 520.0000052 magnetization
--------------------------------------------
Iteration 224( 3) number of electron 520.0000052 magnetization
--------------------------------------------
Iteration 224( 4) number of electron 520.0000080 magnetization
--------------------------------------------
Iteration 224( 5) number of electron 520.0000082 magnetization
--------------------------------------------
Iteration 224( 6) number of electron 520.0000082 magnetization
--------------------------------------------
Iteration 224( 7) number of electron 520.0000081 magnetization
--------------------------------------------
Iteration 224( 8) number of electron 520.0000081 magnetization
--------------------------------------------
Iteration 224( 9) number of electron 520.0000082 magnetization
--------------------------------------------
Iteration 224( 10) number of electron 520.0000082 magnetization
--------------------------------------------
Iteration 224( 11) number of electron 520.0000082 magnetization
--------------------------------------------
Iteration 224( 12) number of electron 520.0000082 magnetization
--------------------------------------------
Iteration 224( 13) number of electron 520.0000082 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -16.4072154 -11.9408057 0.7862618 -9.6205498 6.6708473 2.0383384
in kB -30.3869273 -22.1149286 1.4561935 -17.8177065 12.3547201 3.7750976
external PRESSURE = -17.0152208 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.08 kB
total pressure = -9.93 kB
Total+kin. -23.338 -14.113 7.657 -16.737 12.421 3.656
energy-cutoff : 400.00
volume of cell : 865.08
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.93824 3.88231 0.09095 0.299608 2.099635 0.786444
1.40585 1.54738 1.44775 0.100295 -0.977055 -0.025682
3.65616 3.66602 2.74210 -1.123767 0.388171 0.661692
1.44095 1.56219 4.07648 0.686301 -0.963594 -0.601673
4.05018 3.89770 5.41285 -1.340642 2.158445 0.370213
1.32711 1.60523 6.70797 0.123166 -1.178893 1.231188
3.66669 3.66652 8.09993 1.353186 1.210767 -1.184529
1.56800 1.60644 9.38116 -0.827618 -0.706016 -0.194572
4.52122 8.59096 -0.06244 1.053643 1.067092 -0.356968
1.75501 5.98825 1.38443 0.788992 -0.119892 -0.293861
3.90401 8.11806 2.65054 0.220768 0.012730 -0.005013
1.92797 6.08612 4.14573 -0.985552 -1.464048 -0.585215
4.59014 8.69797 5.34117 1.080356 0.143947 -0.951788
1.84575 6.00602 6.67393 -0.837272 -2.039705 -0.523300
3.89757 7.96978 7.89715 2.240441 1.744231 1.274045
1.80267 5.98537 9.49881 -0.167231 0.063469 0.027640
8.70155 4.43915 0.02253 -1.981815 0.124379 0.514703
5.88464 1.69724 1.31644 -0.759039 0.930563 1.059239
8.08130 3.80785 2.70137 -2.700768 -1.028076 -1.371879
5.93478 1.76417 4.11015 0.834958 0.190274 0.710201
8.71585 4.38808 5.32545 -0.575204 2.539008 0.624237
6.03070 1.81121 6.63265 -0.777894 -1.661628 2.357994
8.02327 3.99036 8.01544 -0.667799 -0.822140 0.546243
5.96141 1.82385 9.50642 0.884810 -1.500098 -2.189601
9.07136 8.93097 0.02725 -0.896054 0.247829 -1.401356
6.01620 6.00620 1.10582 0.429573 -0.646173 -2.343093
8.61863 8.68323 2.68469 1.108582 0.441667 -0.274110
6.69610 6.54464 3.74950 -1.331980 -0.821150 -0.423532
9.18310 8.87478 5.38674 -0.695559 1.857186 -0.278167
6.03872 6.02052 6.44183 3.118900 2.587377 -0.218071
8.72450 8.51576 7.97970 0.726922 0.945231 0.824805
6.65291 6.58290 9.13305 -0.331059 -0.329338 2.243863
0.40945 0.57647 5.58655 1.043217 0.287777 -0.393348
2.90232 4.59246 1.38892 0.123889 -0.326035 0.159768
4.48192 2.88411 1.38995 -0.014655 -1.121448 -0.791064
2.13080 2.26453 0.11368 0.059254 -0.405520 -0.151558
0.85180 0.74866 2.77523 1.332052 0.599730 0.080870
2.95182 4.63939 4.12100 0.322840 -0.759895 0.562351
4.60449 2.88367 4.18743 -0.946612 -0.270117 -0.813974
2.34071 2.51003 2.86446 0.018708 -0.341379 -1.235953
0.37585 0.48493 0.12568 1.531503 1.754229 0.470204
2.79405 4.48304 6.58854 0.162259 -0.568994 -0.556328
4.58485 2.85725 6.66459 -0.375791 -0.075656 1.215410
2.06967 2.28866 5.41212 0.839982 0.269703 0.463899
0.69379 1.07470 8.10312 0.739568 -0.038801 0.469237
2.85436 4.52508 9.49631 1.401674 -0.128325 0.225840
4.62824 2.93798 9.50646 -1.271232 0.952931 -1.796942
2.47985 2.46549 8.10937 -0.531717 0.023424 0.011419
0.75034 5.15401 5.36976 -0.001786 -1.257836 -0.649835
3.52705 9.19035 1.27186 -0.304737 0.058878 1.038023
5.03267 7.59161 1.24374 -0.782444 -0.834209 0.493120
2.59256 6.68246 0.09347 -0.162896 0.018325 -0.472195
0.91852 5.41352 2.79076 -0.608375 -0.394564 -0.087761
3.51377 9.19711 4.06720 -0.916745 0.460840 0.113295
5.11737 7.77630 3.81876 1.284197 -0.973476 0.819530
2.81082 6.82536 2.82974 0.050362 0.908920 -2.020471
0.88063 4.95552 0.15807 -1.050121 1.000613 0.354195
3.65930 9.19766 6.73969 -1.559180 0.661443 -0.677779
5.04393 7.51636 6.55146 -0.574093 -0.621171 0.138242
2.67358 6.75505 5.43573 0.241869 0.503462 0.802496
1.04310 5.18727 8.08537 0.787295 -2.098493 0.235618
3.53439 9.12673 9.30848 -2.149017 1.450097 -0.258328
5.11303 7.72086 9.19773 0.451147 -1.649829 0.370282
2.80154 6.74855 7.97527 -0.893320 0.366591 0.849484
5.05592 0.76409 5.39170 -0.271670 0.231164 0.415183
7.43139 4.73941 1.25118 1.485909 0.517918 0.759117
9.10933 3.34978 1.38484 1.438627 -0.538308 0.294942
6.64462 2.48531 0.11598 0.691132 1.173820 -0.229771
5.05415 0.95542 2.76405 0.063993 1.007471 -0.503274
7.64890 4.90800 3.97076 -0.039723 0.450954 -0.540789
9.07658 3.24059 4.03461 0.427304 0.298211 0.221391
6.76397 2.56336 2.66854 0.577293 1.042354 0.992609
4.98002 0.76870 0.01257 -1.872891 -0.659501 0.537314
7.54436 5.00816 6.64574 1.308389 -1.204871 -0.541551
9.17471 3.49192 6.77092 -0.077911 0.434289 -1.458073
6.75505 2.56904 5.39718 -0.024616 0.754791 -0.919408
5.28434 0.90099 8.10825 0.078583 1.006926 -0.591179
7.71135 5.10073 9.32978 -0.393606 0.496368 -0.813457
9.21633 3.56145 9.33481 0.502380 -1.402243 0.145660
6.82852 2.67642 8.08201 0.700651 1.373328 -0.459853
5.26642 5.05427 5.52391 -2.497959 -1.685709 -2.195988
7.70130 9.32167 1.22366 0.967096 -1.332027 -0.040864
9.52977 7.84864 1.22014 0.933610 -0.199352 1.488329
6.98503 6.84600 0.08884 0.006075 0.704203 -1.398265
5.76763 5.78773 2.63778 0.877730 0.775882 1.923886
7.19692 0.55885 4.20988 -0.575120 -2.284432 0.046641
0.72661 7.44760 4.12100 -0.529497 0.122206 -0.322280
7.80296 7.23796 2.76839 -0.696085 -0.139845 0.279898
5.22742 5.04842 0.01374 -1.724012 0.083159 0.719474
8.06124 9.46180 6.54270 -0.131688 -0.010356 1.325236
9.47553 7.64529 6.58313 0.583163 0.106077 -0.538077
6.99681 6.94954 5.24430 -0.517275 -0.433852 2.239597
5.85445 5.77360 8.00975 -0.586201 -0.614757 0.377995
7.27673 0.57124 9.50828 0.462278 -0.578280 -0.624288
9.52271 7.69403 9.41475 0.510666 -0.254473 1.001974
7.35691 7.62885 8.14569 0.466098 0.125991 -1.084987
9.00116 6.42313 2.76645 0.687344 -0.381293 -0.063571
1.45164 4.19733 8.14052 -1.262483 2.132162 -0.336188
8.36259 0.90650 2.61455 0.454711 -0.117908 -0.675064
0.88393 8.61403 8.04998 -0.139150 -0.094592 -0.163950
4.68683 4.57311 2.80616 0.314289 -0.018726 0.001974
4.31237 4.93873 7.72830 0.347092 -1.482065 1.647415
6.15946 9.08362 2.47987 0.150334 -1.603347 0.325279
6.41445 8.95752 8.11300 0.008316 0.250986 -0.260871
-----------------------------------------------------------------------------------
total drift: 0.001519 -0.002273 -0.039989
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -739.7836009827 eV
energy without entropy= -739.8056021994 energy(sigma->0) = -739.79093472
d Force =-0.4094923E+00[-0.101E+02, 0.929E+01] d Energy =-0.4517162E+00 0.422E-01
d Force =-0.2698281E+02[-0.890E+02, 0.350E+02] d Ewald = 0.1037764E+01-0.280E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 144450 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 225 -------------------------------------------
RANDOM_SEED = 569612804 145092 0
--------------------------------------- Ionic step 226 -------------------------------------------
--------------------------------------------
Iteration 226( 1) number of electron 520.0000082 magnetization
--------------------------------------------
Iteration 226( 2) number of electron 520.0000082 magnetization
--------------------------------------------
Iteration 226( 3) number of electron 520.0000082 magnetization
--------------------------------------------
Iteration 226( 4) number of electron 520.0000196 magnetization
--------------------------------------------
Iteration 226( 5) number of electron 520.0000196 magnetization
--------------------------------------------
Iteration 226( 6) number of electron 520.0000196 magnetization
--------------------------------------------
Iteration 226( 7) number of electron 520.0000196 magnetization
--------------------------------------------
Iteration 226( 8) number of electron 520.0000196 magnetization
--------------------------------------------
Iteration 226( 9) number of electron 520.0000196 magnetization
--------------------------------------------
Iteration 226( 10) number of electron 520.0000196 magnetization
--------------------------------------------
Iteration 226( 11) number of electron 520.0000196 magnetization
--------------------------------------------
Iteration 226( 12) number of electron 520.0000196 magnetization
--------------------------------------------
Iteration 226( 13) number of electron 520.0000196 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -13.5637668 -8.9702443 0.0376406 -7.4999228 8.3560043 4.3440370
in kB -25.1361065 -16.6234807 0.0697548 -13.8987099 15.4851833 8.0502841
external PRESSURE = -13.8966108 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.01 kB
total pressure = -6.89 kB
Total+kin. -18.120 -8.855 6.301 -13.342 16.176 9.209
energy-cutoff : 400.00
volume of cell : 864.56
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.97025 3.89833 0.09425 -0.631878 1.133833 1.072613
1.39690 1.54774 1.46720 0.379754 -0.232921 -1.698850
3.65623 3.66629 2.75432 -0.174347 0.583607 0.115503
1.44616 1.56064 4.06946 0.842338 -0.187827 0.648800
4.02227 3.91236 5.42382 -1.007406 1.350232 -0.470960
1.33835 1.60217 6.69543 -0.295245 -1.233883 2.219682
3.65945 3.65576 8.08672 1.079143 -0.034600 -0.080948
1.56528 1.62069 9.37833 -1.021382 -0.674797 0.018274
4.52144 8.61028 -0.07173 1.004536 0.662029 0.135050
1.73918 5.96815 1.36269 0.960011 0.078226 0.083431
3.92680 8.11136 2.65151 -0.133205 -0.575668 0.368764
1.92176 6.08861 4.15739 -0.433104 -1.720841 -1.527094
4.60296 8.69783 5.34958 0.463896 -0.185324 -1.296651
1.84566 5.99131 6.67306 -0.669046 -1.359809 -0.565367
3.89713 7.96487 7.89121 2.191838 2.038199 1.478307
1.79341 5.99029 9.49219 0.479126 0.011639 0.600664
8.68673 4.44157 0.00275 -2.258669 -1.198513 1.083874
5.89332 1.69868 1.30906 -0.681780 0.999999 1.021216
8.06328 3.82296 2.69852 -1.889688 -1.226201 -1.728975
5.92237 1.78220 4.12740 0.877748 -0.163041 0.051435
8.67814 4.41985 5.33708 -0.000636 1.226799 0.188614
6.05915 1.82434 6.62382 -1.678066 -2.229188 3.500130
8.01959 3.99313 7.99997 -0.080783 -1.517629 1.298540
5.94050 1.81714 9.47883 1.531085 -0.794110 -0.755704
9.05738 8.92869 0.00233 -0.227990 0.089542 -0.237332
5.99617 5.99717 1.08967 0.939779 -0.305389 -1.735675
8.60704 8.68082 2.68745 1.224998 0.850954 -1.129526
6.70138 6.51278 3.74801 -0.739625 -0.206652 -0.590041
9.18091 8.85264 5.35868 -0.785908 2.834438 0.668160
6.03686 6.01705 6.44380 2.273389 2.019141 -0.713078
8.73333 8.53798 7.96845 -0.332713 0.336985 1.267203
6.66133 6.58056 9.12406 0.272683 0.385371 3.527420
0.43179 0.59448 5.60765 0.241505 -0.607105 -0.851951
2.92504 4.58023 1.40770 -0.648372 0.102556 -0.375297
4.48781 2.86257 1.37746 -0.203012 -0.996953 -0.377738
2.10077 2.27857 0.10369 0.551425 -0.749579 0.385014
0.89586 0.77599 2.78172 -0.425814 -1.055696 0.365262
2.95832 4.61084 4.10266 -0.157452 -0.205327 1.061410
4.61295 2.89725 4.17883 -1.047775 -0.441577 -0.132049
2.32650 2.48538 2.85981 0.799314 0.487999 -1.265400
0.39343 0.47837 0.18077 0.811384 1.311938 0.001067
2.79078 4.48174 6.55931 -0.220680 -0.173545 0.042489
4.58135 2.88151 6.67581 -0.091117 -0.718209 0.828797
2.06696 2.29386 5.41538 1.180881 0.470922 0.041491
0.68757 1.06966 8.11394 1.065979 0.359327 -0.276240
2.88817 4.55358 9.50967 0.929333 -0.266433 -0.217983
4.63402 2.92543 9.53501 -1.687979 1.301401 -2.575315
2.48821 2.47044 8.10658 -0.782533 -0.275700 0.047462
0.74865 5.11386 5.37559 0.461420 0.116689 -0.489406
3.51668 9.15395 1.27206 -0.015428 0.336120 0.903570
5.05685 7.57612 1.25564 -1.089794 -0.272518 -0.089198
2.57138 6.69112 0.08221 -0.110229 -0.377137 -0.040249
0.90655 5.42970 2.79398 0.391400 -0.780248 0.127693
3.51551 9.19972 4.09603 -0.573999 0.010077 -0.366320
5.13223 7.73994 3.84257 0.536489 -0.286433 0.441034
2.80024 6.80561 2.84382 0.671866 1.506941 -2.194525
0.82571 4.94652 0.15753 0.668244 1.896552 0.365029
3.66548 9.21140 6.74041 -1.354640 0.138980 -0.446085
5.05041 7.50510 6.52207 -1.011317 -0.652261 1.064386
2.69239 6.76137 5.42575 -0.459943 0.068135 1.443461
1.03973 5.18601 8.10008 0.148060 -0.155140 -0.317343
3.49283 9.08665 9.30777 -1.864772 1.944814 -0.122049
5.10269 7.72865 9.21127 0.785576 -1.820771 0.037445
2.80845 6.74237 8.00193 -1.163625 0.026262 0.087167
5.03586 0.73965 5.40433 0.969538 1.406780 0.329197
7.43145 4.74914 1.26526 1.212505 0.583588 0.511811
9.10920 3.34566 1.35159 0.927486 -0.367613 1.208569
6.66227 2.50637 0.10558 0.167043 0.259442 -0.661579
5.05814 0.94064 2.79164 1.158022 -1.686847 -1.059560
7.65081 4.92114 3.98551 -0.578073 0.720381 -0.649078
9.05642 3.25613 4.05186 0.532958 0.109531 -0.103149
6.77061 2.59742 2.65716 0.239087 0.400488 1.393297
4.99525 0.78664 0.01982 -2.348189 -1.218114 0.240246
7.55119 4.99509 6.64587 0.443432 -0.487739 -0.606858
9.17843 3.50702 6.75986 -0.187121 0.247231 -1.050619
6.75713 2.59317 5.41940 0.154767 0.692986 -1.752256
5.27842 0.89141 8.10902 0.006916 1.059225 -0.531763
7.73430 5.08534 9.33550 -0.915260 0.721410 -1.373362
9.22634 3.52655 9.34600 0.038212 -0.909271 -0.335924
6.80565 2.68585 8.09677 0.935835 1.402315 -0.976940
5.24444 5.04387 5.49568 -1.305762 -0.449492 -1.040340
7.68581 9.30036 1.20951 1.186214 -1.048229 0.108882
9.51375 7.83825 1.22987 0.976988 0.101832 0.967968
6.99852 6.83846 0.07760 -0.494363 0.279111 -1.289942
5.76187 5.80915 2.63744 0.948416 0.471765 1.335481
7.21559 0.55672 4.22108 -0.986553 -1.768975 0.281252
0.73726 7.47266 4.09804 -0.210551 -0.381384 0.125776
7.82536 7.22775 2.75971 -1.493457 -0.114484 0.946377
5.18645 5.03691 0.01990 -0.483692 0.932757 0.710171
8.06336 9.45639 6.56221 -0.111256 0.373020 0.638908
9.44539 7.65758 6.60268 1.302332 -0.970008 -1.546285
6.97213 6.97431 5.23773 -0.067981 -0.923969 2.448543
5.86788 5.78882 8.03645 -1.491312 -1.572320 -1.327543
7.26305 0.55901 9.48968 0.916723 -0.475356 -0.526436
9.53911 7.66944 9.43442 -0.246587 0.704693 0.149071
7.34788 7.63728 8.16106 1.173637 0.512215 -1.497295
9.11102 6.57459 2.78775 -0.563478 -0.928747 -0.166520
1.44987 4.28437 8.13261 -0.534576 -0.189087 -0.139954
8.35921 0.90996 2.60666 0.514152 -0.114166 -0.647739
0.89895 8.60950 7.99018 0.245174 0.020596 0.301307
4.73500 4.56429 2.78132 -0.430953 -0.685706 0.037998
4.30656 4.82893 7.69658 1.200674 0.255374 1.466376
6.16616 8.96812 2.56370 -0.642225 1.740025 0.613483
6.40549 8.94561 8.15651 0.025973 0.299718 -0.477335
-----------------------------------------------------------------------------------
total drift: -0.002060 0.001656 -0.022653
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -739.7358056017 eV
energy without entropy= -739.7730634664 energy(sigma->0) = -739.74822489
d Force =-0.5573727E-01[-0.167E+01, 0.156E+01] d Energy =-0.4779538E-01-0.794E-02
d Force = 0.6782697E+01[-0.330E+01, 0.169E+02] d Ewald = 0.1343049E+02-0.665E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 145734 0
maximum distance moved by ions : 0.86E-02
--------------------------------------- Ionic step 227 -------------------------------------------
RANDOM_SEED = 569612804 146376 0
--------------------------------------- Ionic step 228 -------------------------------------------
RANDOM_SEED = 569612804 147018 0
--------------------------------------- Ionic step 229 -------------------------------------------
RANDOM_SEED = 569612804 147660 0
--------------------------------------- Ionic step 230 -------------------------------------------
RANDOM_SEED = 569612804 148302 0
--------------------------------------- Ionic step 231 -------------------------------------------
RANDOM_SEED = 569612804 148944 0
--------------------------------------- Ionic step 232 -------------------------------------------
RANDOM_SEED = 569612804 149586 0
--------------------------------------- Ionic step 233 -------------------------------------------
RANDOM_SEED = 569612804 150228 0
--------------------------------------- Ionic step 234 -------------------------------------------
RANDOM_SEED = 569612804 150870 0
--------------------------------------- Ionic step 235 -------------------------------------------
RANDOM_SEED = 569612804 151512 0
--------------------------------------- Ionic step 236 -------------------------------------------
--------------------------------------------
Iteration 236( 1) number of electron 520.0000196 magnetization
--------------------------------------------
Iteration 236( 2) number of electron 520.0000196 magnetization
--------------------------------------------
Iteration 236( 3) number of electron 520.0000196 magnetization
--------------------------------------------
Iteration 236( 4) number of electron 520.0000086 magnetization
--------------------------------------------
Iteration 236( 5) number of electron 520.0000086 magnetization
--------------------------------------------
Iteration 236( 6) number of electron 520.0000087 magnetization
--------------------------------------------
Iteration 236( 7) number of electron 520.0000087 magnetization
--------------------------------------------
Iteration 236( 8) number of electron 520.0000087 magnetization
--------------------------------------------
Iteration 236( 9) number of electron 520.0000087 magnetization
--------------------------------------------
Iteration 236( 10) number of electron 520.0000087 magnetization
--------------------------------------------
Iteration 236( 11) number of electron 520.0000087 magnetization
--------------------------------------------
Iteration 236( 12) number of electron 520.0000087 magnetization
--------------------------------------------
Iteration 236( 13) number of electron 520.0000087 magnetization
--------------------------------------------
Iteration 236( 14) number of electron 520.0000087 magnetization
--------------------------------------------
Iteration 236( 15) number of electron 520.0000087 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -17.2727331 -14.1501793 -7.1995508 -7.2183286 9.8166844 3.8776166
in kB -32.1145442 -26.3088970 -13.3858544 -13.4207674 18.2517927 7.2095069
external PRESSURE = -23.9364319 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.97 kB
total pressure = -16.97 kB
Total+kin. -25.317 -18.614 -6.972 -12.056 18.754 7.554
energy-cutoff : 400.00
volume of cell : 861.73
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.97252 3.92593 0.11604 -0.507603 -0.374036 0.096888
1.43058 1.55692 1.46929 -0.212842 -1.383540 1.091634
3.61436 3.63857 2.72112 0.288259 -1.306576 0.891721
1.45978 1.52794 4.12963 -0.658165 -0.045147 -1.238774
3.95456 3.92956 5.43215 0.843708 -0.050919 0.355204
1.42178 1.53784 6.76876 0.536691 1.085768 -1.472121
3.71375 3.68417 8.10284 0.389446 -0.124808 -0.643581
1.51144 1.65881 9.41357 -0.359276 -0.824454 -0.870884
4.52519 8.70906 -0.04646 -1.976418 -2.854959 0.556835
1.78333 5.98716 1.37793 -1.008211 -1.329946 0.010080
3.93508 8.01905 2.67706 0.143101 0.959755 -0.671855
1.88847 5.98204 4.09139 -0.663408 0.941981 1.331109
4.62617 8.64192 5.33605 0.544701 1.079007 0.020708
1.86994 5.95472 6.71124 -0.149896 -0.059207 -1.600549
3.91970 8.03197 7.95785 -0.292604 -0.624908 0.059427
1.85678 5.95334 9.47905 -0.704067 0.358615 1.157082
8.51404 4.31675 -0.03468 1.919108 2.212558 1.899333
5.90276 1.66432 1.33235 -0.407225 0.624249 -0.430358
7.98142 3.81103 2.62559 0.949258 -0.317834 0.764325
6.00924 1.84670 4.17573 -1.338766 -1.465519 -1.010019
8.62309 4.53524 5.34420 -0.116750 -1.940282 -0.796128
6.04419 1.79506 6.72278 -0.745833 0.302733 -1.747188
7.99431 3.93543 7.99009 0.058137 -0.545298 -1.501540
5.95322 1.77951 9.42590 -0.611341 -0.217452 -0.823546
9.02573 8.84589 -0.00364 1.508383 0.770772 0.398730
5.98790 6.05823 1.01740 1.410724 1.160942 2.995463
8.63734 8.62645 2.57044 1.106628 0.313485 1.742245
6.60328 6.40251 3.83838 -0.400176 0.798959 -0.845965
9.19486 8.88087 5.32475 -0.171058 0.185494 0.936071
6.07517 6.08525 6.42623 -0.395733 -1.041106 1.703503
8.79610 8.56525 7.99445 -0.391074 -1.132897 -0.067042
6.64132 6.61519 9.12479 -0.638361 -0.120982 -1.875475
0.50083 0.54003 5.55840 0.887378 1.295230 -0.070819
2.89677 4.49974 1.45189 -0.605378 0.904690 -2.260669
4.54839 2.74880 1.27198 -0.813777 1.204673 0.803492
2.18446 2.21851 0.11335 -0.132945 -0.204531 -0.817306
0.89024 0.73375 2.83100 0.695687 0.486677 0.277825
2.98419 4.53099 4.10547 -1.637401 1.564531 0.464204
4.54101 2.88429 4.16809 0.245320 -1.071623 0.609158
2.35535 2.46656 2.70256 0.143042 -0.259460 1.241210
0.43556 0.53488 0.36056 -0.672297 -0.361485 -1.937433
2.87073 4.48081 6.66351 -0.542045 0.549757 -0.609698
4.55618 2.85348 6.80275 0.350262 -0.140773 -2.111470
2.06109 2.34085 5.41478 1.072988 -0.307191 0.529005
0.67843 1.10414 8.09878 -0.244976 0.070948 1.422049
2.98779 4.58686 9.48082 -1.043907 -0.082037 1.110124
4.52161 2.90742 9.45670 1.105901 -0.126996 -0.126225
2.42484 2.50637 8.06097 -0.551418 -0.065772 1.264307
0.78754 5.11320 5.36840 0.975348 0.140968 -0.419350
2.73714 0.18097 1.48240 0.311915 -0.296314 -0.853436
5.02416 7.53952 1.30498 -0.368816 0.462219 -1.243995
2.57371 6.63115 0.09109 0.877287 0.545624 -0.100268
0.88532 5.41466 2.76679 0.017428 -0.714694 -0.010546
3.56825 9.17425 4.07731 0.340051 -0.665458 -0.072278
5.18784 7.64566 3.89075 -0.537601 0.282934 0.156706
2.75288 6.81835 2.66553 0.740511 0.208659 0.785869
0.73846 5.07248 0.14591 -0.203000 -1.889348 -0.558152
2.73942 0.24277 6.79435 0.260246 -0.771628 0.175740
4.93017 7.47730 6.61154 -0.141729 0.896501 -0.266228
2.66265 6.78236 5.45603 -0.069652 -1.857387 -0.930134
1.03798 5.11998 8.10418 -0.850762 2.955980 0.061348
3.38303 9.02019 9.26510 0.111880 2.011341 1.661074
5.08711 7.62305 9.21900 0.163070 0.816953 1.116013
2.79013 6.70240 8.05450 -0.380578 1.089928 -0.004701
5.12102 0.75956 5.47059 -1.074994 -0.157545 -0.099908
7.45956 4.81787 1.26780 0.395895 -0.645981 -0.416826
9.14671 3.33336 1.38269 -1.027895 0.501162 -0.293089
6.66342 2.44294 -0.00811 0.441601 0.805129 2.071588
5.16509 0.91221 2.76960 0.485540 0.235839 0.841444
7.55803 4.97563 4.00702 0.106427 -0.667003 -0.534569
8.99818 3.29797 3.97447 0.599255 0.557825 0.499869
6.76940 2.61110 2.67751 -0.256679 -0.118788 0.102808
4.83850 0.80156 0.02237 2.083166 0.319108 -0.991079
7.48547 4.94432 6.61988 0.519970 0.292356 -0.479684
9.11721 3.48242 6.63923 -0.100845 -0.182348 1.230106
6.74188 2.64849 5.36642 -0.183998 -0.308169 2.021525
5.29965 0.89590 8.03893 -0.820511 0.587711 0.957684
7.68618 5.10214 9.23189 0.453423 -1.006521 0.542517
9.11515 3.37362 9.36278 -0.401781 0.633492 0.013872
6.74812 2.76218 8.02678 0.825381 0.010714 0.748649
5.12102 5.15030 5.47780 0.155358 -0.133010 -0.513865
7.67557 9.17890 1.11690 0.063183 0.302204 -0.255131
9.46021 7.73436 1.26086 0.782278 1.729354 0.332714
7.02052 6.86440 0.00435 -0.629508 0.213116 0.115605
5.76759 5.74338 2.59413 0.641156 0.715853 0.694864
8.04446 9.42272 4.19394 -1.454421 0.189018 -0.844286
0.78392 7.42777 4.14067 -0.549957 -0.199436 -1.584981
7.77247 7.14360 2.84461 -0.083897 1.062180 -0.149004
5.09886 5.14620 0.13061 -1.202403 -1.641869 -1.732063
7.26276 0.50867 6.76211 1.279413 0.190294 -0.783246
9.53240 7.62494 6.54250 -0.717417 0.653524 0.371791
6.92883 6.98308 5.36016 0.586730 -0.288892 -0.692957
5.81959 5.72765 8.01026 1.004533 1.308872 -0.070330
7.33006 0.55424 9.44638 -0.521090 0.263022 -0.388879
9.56124 7.71121 9.51363 -0.422085 -0.034444 -1.243581
7.35206 7.62580 8.02481 0.771161 -0.141854 0.460637
8.83702 6.52431 2.63718 0.183076 -0.957830 0.804411
1.28051 4.22752 8.26375 0.779915 -2.537903 -0.237805
8.34196 0.96690 2.55734 -0.624885 -1.234606 -0.356684
1.02849 8.59003 8.07067 0.143738 -0.564954 -0.030437
4.72195 4.45206 2.71263 0.519930 0.078273 -0.102967
4.58092 4.79595 7.99651 -0.612950 -0.863392 0.319224
6.17945 8.96873 2.84770 -0.133785 -0.005092 -0.184501
6.41095 8.94296 7.91619 0.531150 -0.687965 0.184148
-----------------------------------------------------------------------------------
total drift: -0.015455 -0.021194 0.028330
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.8134501754 eV
energy without entropy= -740.8490080967 energy(sigma->0) = -740.82530282
d Force = 0.1133089E+01[-0.956E+01, 0.118E+02] d Energy = 0.1077645E+01 0.554E-01
d Force = 0.6983946E+02[-0.554E+01, 0.145E+03] d Ewald = 0.1059312E+03-0.361E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 152154 0
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 237 -------------------------------------------
RANDOM_SEED = 569612804 152796 0
--------------------------------------- Ionic step 238 -------------------------------------------
RANDOM_SEED = 569612804 153438 0
--------------------------------------- Ionic step 239 -------------------------------------------
RANDOM_SEED = 569612804 154080 0
--------------------------------------- Ionic step 240 -------------------------------------------
RANDOM_SEED = 569612804 154722 0
--------------------------------------- Ionic step 241 -------------------------------------------
RANDOM_SEED = 569612804 155364 0
--------------------------------------- Ionic step 242 -------------------------------------------
RANDOM_SEED = 569612804 156006 0
--------------------------------------- Ionic step 243 -------------------------------------------
RANDOM_SEED = 569612804 156648 0
--------------------------------------- Ionic step 244 -------------------------------------------
RANDOM_SEED = 569612804 157290 0
--------------------------------------- Ionic step 245 -------------------------------------------
--------------------------------------------
Iteration 245( 1) number of electron 520.0000087 magnetization
--------------------------------------------
Iteration 245( 2) number of electron 520.0000087 magnetization
--------------------------------------------
Iteration 245( 3) number of electron 520.0000087 magnetization
--------------------------------------------
Iteration 245( 4) number of electron 519.9999993 magnetization
--------------------------------------------
Iteration 245( 5) number of electron 519.9999993 magnetization
--------------------------------------------
Iteration 245( 6) number of electron 519.9999993 magnetization
--------------------------------------------
Iteration 245( 7) number of electron 519.9999993 magnetization
--------------------------------------------
Iteration 245( 8) number of electron 519.9999993 magnetization
--------------------------------------------
Iteration 245( 9) number of electron 519.9999993 magnetization
--------------------------------------------
Iteration 245( 10) number of electron 519.9999993 magnetization
--------------------------------------------
Iteration 245( 11) number of electron 519.9999993 magnetization
--------------------------------------------
Iteration 245( 12) number of electron 519.9999993 magnetization
--------------------------------------------
Iteration 245( 13) number of electron 519.9999993 magnetization
--------------------------------------------
Iteration 245( 14) number of electron 519.9999993 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -16.3115250 -11.8817911 0.7058171 -11.1762491 7.8392723 6.1060842
in kB -30.4084703 -22.1504177 1.3158071 -20.8351235 14.6142238 11.3831587
external PRESSURE = -17.0810270 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 5.69 kB
total pressure = -11.39 kB
Total+kin. -25.246 -15.414 6.498 -19.861 15.307 10.846
energy-cutoff : 400.00
volume of cell : 859.43
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.92585 3.92889 0.13550 -0.649168 -0.800624 -0.122221
1.45278 1.44847 1.47669 -0.406916 0.170009 -0.049596
3.63980 3.59299 2.77253 -1.775230 -0.066716 -0.617499
1.41489 1.53679 4.12201 0.175542 0.544165 -1.153111
3.95013 3.85234 5.43593 -0.826689 2.364214 -0.215324
1.45247 1.48856 6.74075 -0.919627 0.453942 2.190668
3.73287 3.64781 8.08304 -0.347462 -0.262600 0.286004
1.51822 1.62107 9.40312 -0.429594 0.271650 1.231148
4.42820 8.57553 0.04328 1.887517 1.754229 -1.747395
1.77668 5.90359 1.38191 -0.447735 -0.378933 0.603715
3.91114 7.98487 2.69415 -0.302665 0.815748 -1.028077
1.85405 5.92140 4.16189 -1.507245 0.125559 -3.186825
4.67210 8.66209 5.33130 -1.058684 0.435696 0.149513
1.87119 5.92638 6.67004 -1.047194 -0.157565 0.493107
3.89339 8.03611 7.98196 -0.144057 -0.034868 1.095400
1.88808 6.00512 9.53275 -1.253783 -1.000271 -0.731561
8.51766 4.28506 0.03998 0.519856 2.024469 -1.377874
5.87327 1.66000 1.33661 -1.393043 -0.091754 -0.630366
7.96751 3.78157 2.63591 0.767078 0.238494 0.491129
6.03301 1.82649 4.20844 -0.418087 -0.586268 -1.013224
8.59180 4.48426 5.34057 0.466063 -1.619396 -0.737404
6.02797 1.75352 6.69892 -0.248584 -1.017557 1.913097
8.00488 3.94629 7.96734 -0.494335 -0.704654 1.853550
5.93140 1.82707 9.41719 0.820693 -1.225760 1.587353
8.99926 8.80184 0.04701 -0.008491 2.183747 -0.643685
6.06730 6.07934 1.06453 -0.877799 -1.335333 -1.255903
8.64930 8.59818 2.64155 0.312434 -0.225152 0.850630
6.46498 6.40552 3.89650 2.434308 0.376513 -0.832093
9.23583 8.87028 5.35648 -1.306089 -0.455405 0.242889
6.07382 6.04374 6.44346 0.056181 0.473379 -0.385868
8.79498 8.51073 8.09129 -0.080654 0.393778 -2.224892
6.57141 6.66772 9.08103 -0.349836 -1.974675 0.381696
0.59708 0.56689 5.51150 -0.960771 -0.220613 -0.151808
2.82394 4.44131 1.39580 -0.465045 0.647867 -0.175689
4.45832 2.77954 1.31633 -0.022709 -0.071432 1.176290
2.22668 2.09672 0.09141 -0.892542 0.972223 0.708743
0.93102 0.65554 2.85495 -0.171119 0.070386 -0.518365
2.85081 4.55161 4.10128 1.664158 -1.481829 0.399996
4.43236 2.79536 4.24807 1.394412 -0.325930 -1.580072
2.25323 2.47125 2.76324 1.188304 -0.253322 0.644789
0.35633 0.55943 0.31467 0.372698 -0.363953 -0.715033
2.88585 4.48811 6.61721 -0.387363 -0.040404 0.693979
4.49675 2.78987 6.65629 0.557217 0.512074 1.631891
2.11681 2.25934 5.43994 0.951867 0.852106 -0.195533
0.66563 1.06511 8.17460 1.043720 0.537174 -2.214975
2.96795 4.63015 9.56766 -0.220286 -1.193098 -0.927761
4.59587 2.86368 9.38856 -1.066438 1.639518 0.419232
2.35196 2.58782 8.18531 0.336872 -0.070219 -1.025696
0.85642 5.06163 5.37009 -1.539127 -0.797465 -0.049564
2.78763 0.23378 1.49835 -0.467919 -1.167380 0.401032
4.99922 7.55235 1.24319 0.076964 -1.309075 1.437228
2.68142 6.65562 0.10607 -1.351299 0.374073 0.749645
0.85003 5.38628 2.78253 0.852527 -0.777946 0.373317
3.57270 9.06091 4.05957 0.217229 0.408129 0.913576
5.21802 7.66891 3.82695 0.524956 -0.071124 1.337981
2.79505 6.75071 2.65917 0.342864 0.338362 0.673045
0.70950 5.08455 0.09924 0.462704 -0.296819 0.520335
2.72653 0.23814 6.80168 -0.590323 0.044135 0.742983
4.90631 7.55777 6.61926 0.819929 -1.168389 -0.451828
2.64530 6.64752 5.37025 0.849228 0.991530 1.220704
0.98704 5.13569 8.11432 1.200781 -1.186075 -0.547966
3.45926 9.11144 9.37963 -1.041820 0.060370 -1.195646
5.04340 7.60189 9.31989 -0.326919 0.143875 -1.237941
2.70209 6.71671 8.07344 1.321353 1.653199 -0.521852
5.04308 0.76952 5.58885 0.529646 -0.106939 -1.570775
7.43167 4.81272 1.27745 -0.144796 0.504123 -0.182754
9.07416 3.35793 1.36204 0.633424 -1.161420 0.738995
6.60741 2.48773 0.13587 0.510431 0.313260 -1.639203
5.22053 0.99434 2.85172 -0.644579 -1.649534 0.137760
7.53074 4.87869 4.00654 -0.297176 0.368531 -0.136543
9.03034 3.26344 3.93927 0.392783 0.177876 1.436389
6.77360 2.59532 2.71489 -0.393824 0.490986 0.628647
4.83745 0.79943 0.00356 0.105196 -1.040947 0.284821
7.45158 4.94288 6.60012 1.297091 -0.769099 0.028129
9.05575 3.37176 6.69668 0.180573 1.212379 -0.856541
6.75599 2.60751 5.48894 -0.639969 0.195054 -1.297691
5.28168 0.84551 8.07880 0.147764 -0.352420 -0.264168
7.59573 5.10028 9.27819 0.611139 -1.185779 -0.352907
9.02052 3.33462 9.39858 0.343261 0.866199 0.141457
6.82065 2.67415 8.10702 -0.388969 0.745077 -1.076439
5.08791 5.19456 5.44735 0.034258 -0.807671 -0.915881
7.65103 9.21044 1.09421 0.555348 -0.705601 1.068451
9.46451 7.80056 1.31944 1.526295 -0.193035 -0.622734
6.94162 6.96637 -0.06409 0.169388 -0.666966 1.749287
5.79426 5.76146 2.62034 -0.689975 -0.028837 -0.669378
7.91315 9.40172 4.21034 0.594826 -0.417324 0.138203
0.73628 7.46519 4.00894 0.206749 0.458131 1.875176
7.80456 7.09525 2.89011 -2.025484 0.645504 0.346911
5.03416 5.09099 0.12113 2.612539 1.993266 0.933679
7.36213 0.53864 6.73833 0.195837 -0.500537 -0.244457
9.52654 7.53805 6.53459 -0.432811 1.631131 -0.938747
6.98917 6.91778 5.35963 -0.729267 0.097458 0.243030
5.77225 5.78969 7.96715 -0.113039 0.470524 1.035591
7.24597 0.51381 9.40886 0.554685 0.341369 1.123093
9.56554 7.79016 9.44608 0.605637 -2.085357 2.070042
7.41783 7.50344 7.99950 0.568198 1.314136 -0.352593
8.73998 6.43210 2.88198 0.173190 -0.144823 -0.570424
1.36972 4.17136 8.06272 -0.534534 1.131212 0.475157
8.27330 0.93106 2.56322 -0.381025 -0.184103 -0.153676
1.05652 8.55165 8.04811 -0.196810 -0.738159 -0.667044
4.63840 4.57039 2.66726 0.164337 -0.489282 0.599524
4.56994 4.76595 8.02257 -0.223101 -0.619469 0.069232
6.19475 9.00795 2.90352 -0.365673 0.685221 -0.249066
6.50723 8.86944 8.04991 -0.347549 1.058833 -0.343094
-----------------------------------------------------------------------------------
total drift: -0.015174 -0.009026 -0.028522
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.4968491171 eV
energy without entropy= -740.5085122516 energy(sigma->0) = -740.50073683
d Force =-0.4255467E+00[-0.948E+01, 0.863E+01] d Energy =-0.3166011E+00-0.109E+00
d Force =-0.1920601E+01[-0.691E+02, 0.652E+02] d Ewald = 0.2809754E+02-0.300E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 157932 0
maximum distance moved by ions : 0.88E-02
--------------------------------------- Ionic step 246 -------------------------------------------
RANDOM_SEED = 569612804 158574 0
--------------------------------------- Ionic step 247 -------------------------------------------
RANDOM_SEED = 569612804 159216 0
--------------------------------------- Ionic step 248 -------------------------------------------
RANDOM_SEED = 569612804 159858 0
--------------------------------------- Ionic step 249 -------------------------------------------
RANDOM_SEED = 569612804 160500 0
--------------------------------------- Ionic step 250 -------------------------------------------
RANDOM_SEED = 569612804 161142 0
--------------------------------------- Ionic step 251 -------------------------------------------
RANDOM_SEED = 569612804 161784 0
--------------------------------------- Ionic step 252 -------------------------------------------
RANDOM_SEED = 569612804 162426 0
--------------------------------------- Ionic step 253 -------------------------------------------
RANDOM_SEED = 569612804 163068 0
--------------------------------------- Ionic step 254 -------------------------------------------
RANDOM_SEED = 569612804 163710 0
--------------------------------------- Ionic step 255 -------------------------------------------
--------------------------------------------
Iteration 255( 1) number of electron 519.9999993 magnetization
--------------------------------------------
Iteration 255( 2) number of electron 519.9999993 magnetization
--------------------------------------------
Iteration 255( 3) number of electron 519.9999993 magnetization
--------------------------------------------
Iteration 255( 4) number of electron 519.9999874 magnetization
--------------------------------------------
Iteration 255( 5) number of electron 519.9999876 magnetization
--------------------------------------------
Iteration 255( 6) number of electron 519.9999877 magnetization
--------------------------------------------
Iteration 255( 7) number of electron 519.9999877 magnetization
--------------------------------------------
Iteration 255( 8) number of electron 519.9999877 magnetization
--------------------------------------------
Iteration 255( 9) number of electron 519.9999877 magnetization
--------------------------------------------
Iteration 255( 10) number of electron 519.9999877 magnetization
--------------------------------------------
Iteration 255( 11) number of electron 519.9999877 magnetization
--------------------------------------------
Iteration 255( 12) number of electron 519.9999877 magnetization
--------------------------------------------
Iteration 255( 13) number of electron 519.9999877 magnetization
--------------------------------------------
Iteration 255( 14) number of electron 519.9999877 magnetization
--------------------------------------------
Iteration 255( 15) number of electron 519.9999877 magnetization
--------------------------------------------
Iteration 255( 16) number of electron 519.9999877 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 4.0730333 -4.7156022 -2.5241418 -6.0535042 6.0354996 6.4288420
in kB 7.6162236 -8.8177725 -4.7199291 -11.3195347 11.2858678 12.0213843
external PRESSURE = -1.9738260 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.98 kB
total pressure = 5.01 kB
Total+kin. 14.635 -1.859 2.247 -11.223 10.997 12.285
energy-cutoff : 400.00
volume of cell : 856.82
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.95611 3.89116 0.11683 -0.239748 0.854665 -0.715663
1.43879 1.37331 1.45618 -0.712612 0.594154 0.530026
3.50043 3.60472 2.76349 2.719399 0.728411 0.588629
1.44952 1.58969 4.12181 -0.122825 -1.005362 0.067522
3.99445 3.90784 5.40120 0.312493 -0.664355 0.074084
1.39380 1.58255 6.81674 0.624312 0.318746 -0.603055
3.66822 3.62357 8.03713 1.092093 -0.292939 0.690094
1.49768 1.56687 9.46300 -1.066410 -0.173261 -0.785369
4.44784 8.56619 0.02781 1.058417 0.205309 -1.142612
1.83615 5.81489 1.41244 -1.241647 2.474993 -1.059443
3.86580 7.98324 2.70424 1.347027 -0.436375 -0.123408
1.84205 5.95038 4.07118 0.422554 -0.401897 1.771840
4.49951 8.77831 5.39807 2.472062 -1.608247 1.866517
1.85885 5.89746 6.67887 -1.234516 0.388438 -0.697341
3.90164 7.99449 8.00413 -0.518463 1.171197 0.119007
1.83834 6.03198 9.52068 -0.064146 -0.283459 0.533779
8.54582 4.40839 0.02654 0.752664 -0.397988 -0.344870
5.79137 1.66988 1.30295 -0.464730 -0.415482 1.220644
8.04090 3.80357 2.66848 -1.153485 -1.373711 0.244162
5.99167 1.79296 4.20398 -0.667245 0.315461 -0.814935
8.61367 4.30775 5.30502 -0.832809 0.700902 1.691016
6.03952 1.67871 6.72303 -0.433933 2.675401 -2.155832
7.97694 3.87237 8.08195 1.040219 0.595247 -1.315993
6.00406 1.76325 9.41517 -1.569752 0.123319 0.088578
9.03576 8.85443 0.09461 -0.506162 -2.068153 -0.047921
6.10595 5.99330 1.06177 -1.377507 0.878422 1.137655
8.59709 8.65225 2.72888 2.362095 1.525758 -0.951487
6.52175 6.44420 3.86953 -1.065422 -0.793071 -0.777087
9.22613 8.86253 5.35974 -0.759431 0.315337 0.385863
6.13478 5.96441 6.50915 -0.592006 -0.215218 -1.853586
8.73359 8.50837 8.03550 0.339551 -1.425152 0.181946
6.57903 6.59667 9.13494 -0.273093 -0.190042 -0.027410
0.60119 0.58096 5.45956 -0.200965 0.678252 1.326180
2.77402 4.42739 1.36007 1.696975 -0.800024 -0.195046
4.44872 2.82359 1.49989 0.239874 -0.447172 -2.590421
2.16188 2.13811 0.14682 -0.089015 0.560288 -0.222621
0.94400 0.60427 2.85633 1.245903 1.950356 -0.338327
2.95323 4.49053 4.11197 -1.782655 0.924477 2.022135
4.59552 2.81128 4.21509 -0.756589 -0.093244 -0.278924
2.29734 2.49294 2.89187 -1.207500 -2.113848 -0.997231
0.35658 0.56835 0.19260 1.351090 1.022660 0.395301
2.94556 4.50601 6.68322 -1.222402 0.270827 -0.248450
4.47512 2.74709 6.68970 0.300905 1.258179 0.774784
2.21816 2.28570 5.44402 -0.671888 -0.543072 0.627921
0.69327 0.93472 8.15491 0.121847 1.802657 0.096905
2.91516 4.62377 9.49779 0.232459 -0.320928 0.796557
4.53607 2.93665 9.44767 0.045644 -0.740361 0.478489
2.30550 2.57426 8.15852 -0.455840 -0.440433 -0.052801
0.82704 4.95702 5.45075 0.236619 0.629989 -1.524082
2.72146 0.16169 1.43130 -1.206565 0.430331 0.901853
4.94541 7.53628 1.34204 0.072120 -0.683120 -0.416086
2.59430 6.69194 0.14791 0.386622 -0.831805 0.081812
0.99524 5.24021 2.75926 -2.125724 0.172277 1.049804
3.51673 9.00453 4.10282 -0.482345 1.045900 -0.271985
5.26068 7.69794 3.85386 -0.504602 -0.282537 0.379402
2.77412 6.69182 2.78945 1.206880 1.159414 -0.787099
0.73781 5.06411 0.16813 0.414318 -0.267813 -0.078184
2.73540 0.26698 6.87052 -1.281188 0.978326 -0.258812
4.87592 7.55795 6.67836 1.216813 -1.006285 -1.541515
2.72046 6.55405 5.41109 -1.007761 0.614241 -0.859046
0.95889 5.12344 8.13379 1.984511 -0.233377 -0.738767
3.40457 9.15544 9.34132 0.520166 -0.349991 0.896494
5.00525 7.68768 9.28345 0.731408 -0.794224 0.130084
2.68079 6.82961 8.06532 -0.139088 -0.540094 0.080046
5.04329 0.76952 5.57245 -0.039490 -0.817631 -1.167519
7.44681 4.88200 1.26217 1.394724 -1.062581 0.011689
9.13032 3.34322 1.35086 -1.118522 -0.221844 1.711551
6.47202 2.52531 0.01629 1.765336 0.373436 2.347264
5.13461 0.88873 2.79735 0.447716 0.395955 0.395659
7.54111 4.82678 3.99504 0.577053 1.055664 -0.554496
8.97985 3.15325 4.11086 1.113023 -0.045309 -1.740340
6.75199 2.63856 2.79182 0.298187 -0.019016 -1.374730
4.88288 0.75312 0.03951 -0.571644 -0.206993 -0.516864
7.55714 4.88125 6.61137 -1.256431 0.281415 1.406181
9.06356 3.37265 6.72495 1.145687 -1.227893 0.352040
6.75213 2.58602 5.46543 -0.514878 -0.701858 0.605845
5.27993 0.94902 8.03970 -0.481795 -1.003141 1.492806
7.64813 5.10185 9.29629 -0.398082 0.032313 0.132577
8.93297 3.29873 9.46910 0.927297 0.408373 -0.430569
6.79869 2.69892 8.07295 -0.655231 -0.481345 0.277162
5.18794 5.07919 5.43029 0.464890 0.755531 0.627275
7.64608 9.16366 1.19647 0.738717 0.304512 -0.794749
9.61308 7.84270 1.36255 -0.878983 0.460628 1.084560
6.81397 7.00200 -0.01372 1.294582 -0.556109 0.347667
5.77801 5.72064 2.59412 0.596703 0.579097 1.836823
7.11937 0.42279 4.34024 -0.665883 -0.322986 -0.765529
9.69557 8.04123 3.98635 1.554403 -2.178816 -0.235626
7.76942 7.17892 2.93065 0.156715 -1.823334 -0.794113
5.08996 5.15753 0.17469 -1.357687 -1.907816 -1.260530
7.35520 0.50546 6.75273 -0.145369 0.183848 0.268236
9.49747 7.56867 6.42470 -0.052720 0.158664 0.164298
6.94953 6.83823 5.37308 0.297830 0.633277 0.593547
5.72255 5.77981 8.04142 0.674204 0.030019 0.157129
7.25410 0.46064 9.44700 -0.061845 1.492501 0.497685
9.53741 7.66009 9.62015 -1.184037 0.553936 -0.769768
7.37672 7.52402 8.06396 0.350318 0.396145 -0.587597
8.58713 6.46030 2.72014 -0.606415 0.765744 0.355938
1.53291 4.26044 8.05383 -1.482557 0.603656 0.625254
8.28788 1.00470 2.52895 -1.126203 -0.831090 0.234936
1.07572 8.31309 8.06425 0.309600 -0.104731 -0.057988
4.58575 4.49537 2.94376 0.178499 0.140046 -1.066694
4.56058 4.67338 8.06446 0.234446 -0.300043 0.019165
6.04078 8.88336 2.80390 -0.075406 0.350673 0.056817
6.48589 9.01428 7.98013 -0.367117 -1.264432 0.133087
-----------------------------------------------------------------------------------
total drift: -0.003400 0.009359 0.031803
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.2135089593 eV
energy without entropy= -740.2503700366 energy(sigma->0) = -740.22579599
d Force =-0.2768860E+00[-0.107E+02, 0.102E+02] d Energy =-0.2833402E+00 0.645E-02
d Force =-0.6408527E+01[-0.905E+02, 0.777E+02] d Ewald = 0.2722754E+02-0.336E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 164352 0
maximum distance moved by ions : 0.85E-02
--------------------------------------- Ionic step 256 -------------------------------------------
RANDOM_SEED = 569612804 164994 0
--------------------------------------- Ionic step 257 -------------------------------------------
RANDOM_SEED = 569612804 165636 0
--------------------------------------- Ionic step 258 -------------------------------------------
--------------------------------------------
Iteration 258( 1) number of electron 519.9999877 magnetization
--------------------------------------------
Iteration 258( 2) number of electron 519.9999877 magnetization
--------------------------------------------
Iteration 258( 3) number of electron 519.9999877 magnetization
--------------------------------------------
Iteration 258( 4) number of electron 519.9999720 magnetization
--------------------------------------------
Iteration 258( 5) number of electron 519.9999720 magnetization
--------------------------------------------
Iteration 258( 6) number of electron 519.9999720 magnetization
--------------------------------------------
Iteration 258( 7) number of electron 519.9999721 magnetization
--------------------------------------------
Iteration 258( 8) number of electron 519.9999720 magnetization
--------------------------------------------
Iteration 258( 9) number of electron 519.9999720 magnetization
--------------------------------------------
Iteration 258( 10) number of electron 519.9999720 magnetization
--------------------------------------------
Iteration 258( 11) number of electron 519.9999720 magnetization
--------------------------------------------
Iteration 258( 12) number of electron 519.9999720 magnetization
--------------------------------------------
Iteration 258( 13) number of electron 519.9999720 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 6.0957994 -5.3892043 -5.4105148 -3.4266034 6.5817822 5.8955093
in kB 11.4079621 -10.0856071 -10.1254885 -6.4127047 12.3174529 11.0331299
external PRESSURE = -2.9343779 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.90 kB
total pressure = 3.96 kB
Total+kin. 17.710 -4.105 -1.718 -5.908 12.421 11.140
energy-cutoff : 400.00
volume of cell : 856.12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.94393 3.91447 0.08701 -0.567004 -0.297424 0.279439
1.42244 1.35424 1.43334 -0.504412 1.669022 0.734238
3.50494 3.61396 2.78729 2.379374 0.473130 -0.275324
1.47887 1.59996 4.16113 -0.482768 -1.687040 -1.787290
4.00924 3.91608 5.40306 -0.214297 -0.144241 0.824819
1.40309 1.61892 6.82034 0.454805 -0.538725 0.550902
3.66838 3.63548 8.05128 0.628494 -0.333239 0.923257
1.48486 1.57045 9.46734 -0.042959 0.317327 0.573998
4.48218 8.59307 0.01659 0.536879 -0.188532 -1.025184
1.83075 5.84964 1.41456 -1.561338 0.039435 0.522211
3.88626 7.95984 2.71744 1.045576 0.623744 -0.023415
1.81490 5.95291 4.08865 0.652095 -0.354553 0.897092
4.46411 8.79710 5.44870 2.584659 -1.833336 0.553427
1.83129 5.88946 6.68143 0.017420 0.196806 -1.344986
3.87908 7.98593 7.98304 0.676856 1.475494 0.501652
1.84257 6.01653 9.51664 -0.770681 -0.566426 0.810477
8.52918 4.42270 0.03625 1.600671 -1.427176 -0.207557
5.75310 1.67530 1.33136 0.934335 0.227984 -0.005552
8.05811 3.79647 2.69139 -0.561725 -1.854796 -0.967494
5.97247 1.78878 4.18895 -0.561666 0.137302 -1.019067
8.62539 4.28130 5.31883 -1.103326 0.782377 0.883328
6.02955 1.70311 6.69657 -1.387394 1.013722 0.291458
7.99410 3.83455 8.10504 -0.017585 0.462297 -1.275288
6.00800 1.74013 9.43536 -1.188964 0.269563 0.198093
9.06906 8.84943 0.12701 -1.659409 -0.863442 -1.379223
6.08147 5.97535 1.09294 -1.119275 0.531436 -0.941436
8.60182 8.68595 2.74137 1.891275 -1.150455 -0.155370
6.53215 6.43309 3.82625 -0.730766 0.311599 3.602297
9.21603 8.86484 5.40519 -0.843373 0.479291 -1.031752
6.11216 5.92498 6.51559 1.082636 1.370180 -2.073044
8.72639 8.47975 8.00807 0.773466 -0.685417 1.599857
6.58231 6.56290 9.14520 -0.254030 0.125648 0.658956
0.59428 0.58991 5.49611 -0.084956 0.827495 1.099074
2.78394 4.39911 1.35523 0.994236 0.261703 -0.075041
4.47172 2.80469 1.47819 -0.753477 0.335519 -1.614660
2.15177 2.17695 0.15169 -0.207360 0.087198 -0.784953
0.96071 0.63531 2.83244 -0.331676 0.945025 0.725546
2.94478 4.47773 4.16215 -1.393152 0.938556 1.307838
4.59678 2.84543 4.20272 -0.273222 -0.643741 -0.150884
2.28587 2.46849 2.90902 0.209453 -0.730460 -0.841709
0.37074 0.60979 0.18232 0.966513 0.275523 0.401081
2.92533 4.50525 6.72349 -1.109831 0.611887 -1.277144
4.47524 2.79471 6.71397 0.771821 0.549123 -0.048004
2.26016 2.28645 5.47561 -0.988735 -0.622592 0.261284
0.70164 0.93360 8.20393 -0.059824 2.271063 -1.535359
2.90330 4.59703 9.50389 -0.210245 0.035935 0.564789
4.53487 2.93740 9.47766 -0.081928 -0.793965 -0.336879
2.30342 2.55518 8.11009 -0.272712 -0.160318 0.765440
0.81568 4.96414 5.41544 0.444975 0.719542 -0.770732
2.68959 0.16505 1.40679 0.004255 -0.505617 0.634921
4.94370 7.52524 1.37495 0.120473 -0.491783 -1.223420
2.54753 6.63726 0.15824 1.628582 0.379501 -0.723797
0.97500 5.19921 2.78325 -0.620203 1.270544 0.285222
3.50336 9.02750 4.10720 0.077503 0.770720 0.242879
5.23085 7.66770 3.87405 -0.142448 -0.221682 0.017078
2.79234 6.70758 2.78019 0.245863 0.128076 -0.526070
0.73701 5.05633 0.16225 0.662003 0.030473 -0.013054
2.66840 0.26339 6.88353 -0.313628 0.375827 -0.428348
4.89696 7.55061 6.65171 0.097591 -0.248255 -0.787877
2.74001 6.57822 5.39757 -1.832475 -0.086565 0.126643
0.97355 5.10739 8.12998 0.593813 1.366435 -0.633992
3.42704 9.16620 9.35041 0.489485 -0.564318 0.753824
5.02868 7.68188 9.22299 0.196160 -0.346239 1.248926
2.70538 6.82298 8.04680 -1.271731 -1.026814 0.518393
5.06638 0.73841 5.54846 -0.724051 -0.058302 -0.860201
7.50388 4.87319 1.27170 -0.734840 0.089485 0.598549
9.13525 3.32597 1.38202 -1.136107 -0.101579 1.155576
6.49645 2.53792 0.04567 1.063860 -0.345457 1.343145
5.12308 0.86306 2.77078 0.741549 -1.661617 1.463897
7.59221 4.81247 3.97296 -0.192292 1.594525 0.185488
8.96228 3.11121 4.09627 1.375572 0.123543 -0.482377
6.73684 2.64289 2.74174 0.211243 -0.228260 -0.130727
4.90480 0.76001 0.04436 -0.784142 -0.518446 -0.609285
7.57025 4.85262 6.64270 -0.934400 0.052321 0.892274
9.10487 3.34653 6.71370 0.451124 -0.791404 0.697195
6.73397 2.55079 5.47410 0.042073 0.199297 -0.523861
5.24435 0.93169 8.02220 0.724865 -2.578000 1.648441
7.71770 5.11967 9.30925 -1.223452 -0.039354 -0.370005
8.92087 3.27264 9.47956 0.918124 0.667345 -0.493337
6.75127 2.69045 8.05220 0.399723 0.279873 0.641507
5.21859 5.09053 5.45030 -0.727015 -0.471879 -0.210880
7.65636 9.17856 1.19899 0.883751 -0.221732 -0.621171
9.63924 7.88351 1.35747 -0.808271 -0.164058 2.492368
6.79008 6.99469 -0.00406 0.956095 -0.945732 0.636465
5.80571 5.72714 2.62505 -0.280159 -0.713145 0.137778
7.93419 9.36229 4.27792 -0.476407 -0.200915 -0.575134
0.75351 7.52955 4.08668 0.173774 -1.337919 -0.516601
7.73225 7.16641 2.90643 -0.699328 1.634340 -0.581630
5.08061 5.13849 0.11956 0.047662 -0.503801 0.016754
7.34125 0.52406 6.78826 0.131644 -0.012475 -0.490006
9.45126 7.55857 6.40788 0.325921 -0.538748 1.188157
6.96913 6.84841 5.37749 -0.346199 -0.584282 -0.119064
5.74147 5.76371 8.05176 0.440644 -0.626991 -0.151561
7.26894 0.47179 9.48406 -0.223285 1.228938 -0.374754
9.48402 7.66228 9.67256 0.083871 -0.249951 -2.161928
7.33679 7.50859 8.07549 1.258604 1.281050 -0.967032
8.47867 6.56654 2.76663 1.693722 -1.696934 -0.396660
1.34518 4.18741 8.06840 0.097088 -0.134377 0.375943
8.11464 0.98800 2.56427 0.964955 1.782669 0.055351
1.10808 8.45231 8.03773 -1.164530 -1.524071 0.076409
4.59334 4.55150 2.88651 -0.630667 -0.483379 -0.768109
4.50217 4.72426 8.09857 0.452823 -0.273803 0.048643
6.13553 8.79748 2.82012 -0.872411 2.467826 -0.214264
6.42468 8.87665 7.98503 -0.737949 1.308263 -0.076331
-----------------------------------------------------------------------------------
total drift: -0.014128 0.022210 0.033554
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.5268125771 eV
energy without entropy= -740.5595861738 energy(sigma->0) = -740.53773711
d Force = 0.2965252E+00[-0.283E+01, 0.342E+01] d Energy = 0.3133036E+00-0.168E-01
d Force = 0.1453258E+02[-0.537E+01, 0.344E+02] d Ewald = 0.2405424E+02-0.952E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 166278 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 259 -------------------------------------------
RANDOM_SEED = 569612804 166920 0
--------------------------------------- Ionic step 260 -------------------------------------------
RANDOM_SEED = 569612804 167562 0
--------------------------------------- Ionic step 261 -------------------------------------------
RANDOM_SEED = 569612804 168204 0
--------------------------------------- Ionic step 262 -------------------------------------------
RANDOM_SEED = 569612804 168846 0
--------------------------------------- Ionic step 263 -------------------------------------------
RANDOM_SEED = 569612804 169488 0
--------------------------------------- Ionic step 264 -------------------------------------------
RANDOM_SEED = 569612804 170130 0
--------------------------------------- Ionic step 265 -------------------------------------------
RANDOM_SEED = 569612804 170772 0
--------------------------------------- Ionic step 266 -------------------------------------------
RANDOM_SEED = 569612804 171414 0
--------------------------------------- Ionic step 267 -------------------------------------------
RANDOM_SEED = 569612804 172056 0
--------------------------------------- Ionic step 268 -------------------------------------------
--------------------------------------------
Iteration 268( 1) number of electron 519.9999720 magnetization
--------------------------------------------
Iteration 268( 2) number of electron 519.9999720 magnetization
--------------------------------------------
Iteration 268( 3) number of electron 519.9999720 magnetization
--------------------------------------------
Iteration 268( 4) number of electron 519.9999943 magnetization
--------------------------------------------
Iteration 268( 5) number of electron 519.9999941 magnetization
--------------------------------------------
Iteration 268( 6) number of electron 519.9999940 magnetization
--------------------------------------------
Iteration 268( 7) number of electron 519.9999940 magnetization
--------------------------------------------
Iteration 268( 8) number of electron 519.9999940 magnetization
--------------------------------------------
Iteration 268( 9) number of electron 519.9999941 magnetization
--------------------------------------------
Iteration 268( 10) number of electron 519.9999940 magnetization
--------------------------------------------
Iteration 268( 11) number of electron 519.9999940 magnetization
--------------------------------------------
Iteration 268( 12) number of electron 519.9999940 magnetization
--------------------------------------------
Iteration 268( 13) number of electron 519.9999940 magnetization
--------------------------------------------
Iteration 268( 14) number of electron 519.9999940 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 8.2804106 -5.0317950 -1.3544750 3.4699155 5.8355664 10.0151225
in kB 15.5220292 -9.4323425 -2.5390288 6.5045240 10.9390508 18.7738303
external PRESSURE = 1.1835527 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.82 kB
total pressure = 9.00 kB
Total+kin. 23.049 -1.177 5.142 6.114 11.059 18.133
energy-cutoff : 400.00
volume of cell : 854.70
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.92286 3.88508 0.06588 -0.115749 -0.038729 2.479255
1.34195 1.39733 1.45222 1.951163 1.284486 -0.031765
3.57111 3.64066 2.85717 -0.533022 0.113842 -0.789456
1.52436 1.53289 4.19800 0.449480 0.374954 -0.389898
3.98966 3.95033 5.46025 -2.158423 -0.405327 0.099983
1.42520 1.65048 6.92134 0.188103 -0.053518 -1.490250
3.65752 3.65719 8.16623 -0.518596 -0.945914 -0.280154
1.45235 1.53869 9.50081 0.739097 0.949611 2.020510
4.46477 8.60069 -0.02338 -0.293685 -1.603925 -0.077972
1.77272 5.91030 1.51909 1.056849 -0.077742 -1.863827
3.94148 7.99843 2.78886 -1.053989 -0.765873 -2.173437
1.80301 5.96474 4.19694 -0.320291 -0.287904 -1.314051
4.53863 8.79091 5.50972 0.308931 -1.113822 -1.045249
1.79952 5.91942 6.70561 0.420315 0.971107 -1.028497
3.88229 7.98958 7.93159 0.031778 -1.117524 3.623412
1.77288 5.95092 9.59466 0.134819 -0.082564 -0.793304
8.57424 4.36497 0.10226 -0.499517 -0.557362 -1.051158
5.81985 1.76442 1.39439 0.239346 -0.548980 -1.032918
8.02934 3.64519 2.71598 0.542117 2.023353 -0.092049
5.91186 1.75977 4.13582 0.839134 1.239443 2.443176
8.58443 4.33713 5.29806 0.631749 -0.415453 1.683308
5.92491 1.80442 6.75389 0.830484 0.321386 -0.038053
8.00439 3.80053 8.07632 -0.741867 0.049176 0.968858
5.92793 1.64955 9.49763 0.668635 2.216311 1.781219
9.01055 8.80513 0.08784 -0.026340 0.062018 0.224329
5.93962 6.01248 1.13933 0.738400 -0.239966 -0.823769
8.71987 8.68726 2.72829 0.576853 -1.365301 1.886360
6.49610 6.47449 3.91375 0.286977 -0.494085 -1.253022
9.12529 8.90523 5.45884 1.354026 -1.303405 -0.637716
6.10637 5.97025 6.48270 0.271501 -0.794904 -0.103908
8.68427 8.43577 8.05879 2.663916 1.078410 -0.259005
6.62316 6.52482 9.21385 -0.651990 -0.844796 -1.117215
0.60890 0.62230 5.60117 -0.778479 -0.091433 -0.105758
2.85484 4.40786 1.41641 -0.390659 1.050033 -0.412835
4.49537 2.81039 1.41201 -0.448799 0.082636 -0.182055
2.06399 2.25191 0.14527 0.358615 -0.815911 -0.005847
0.96461 0.72833 2.86215 -0.291549 -1.560785 1.024552
2.83298 4.52550 4.26600 0.903132 -0.183635 -1.325446
4.48585 2.86789 4.19518 1.385319 -0.740235 0.978628
2.39907 2.40352 2.95155 0.039810 0.241058 -1.079176
0.41561 0.58580 0.21876 -0.445200 -0.395878 -0.485225
2.81064 4.47616 6.63872 0.831793 -0.150678 1.280536
4.52823 2.89780 6.83888 0.965523 -0.604148 -1.664223
2.26496 2.27629 5.53958 -0.659324 -0.884756 0.211331
0.65310 1.02909 8.24890 -1.000947 -0.764743 -1.881941
2.83008 4.48715 9.58675 0.287052 -0.049700 -0.529334
4.59839 2.87251 9.51497 -1.136554 0.992487 -0.598272
2.41313 2.50098 8.14298 -1.019565 -0.602303 0.817653
0.81604 5.08026 5.43821 -1.637517 -1.199440 -0.526673
3.45429 9.05314 1.30616 0.476019 0.007072 1.155065
5.01963 7.49978 1.38215 -1.057291 0.556460 -0.401970
2.55472 6.61443 0.05786 1.373310 0.517834 2.893580
0.87701 5.30078 2.79509 0.114551 0.116347 1.096430
3.57324 9.10681 4.14121 -0.032325 -0.361630 0.334373
5.15123 7.57215 3.91817 0.212888 0.635189 1.368821
2.76035 6.70195 2.71955 1.910722 1.631125 1.383832
0.78178 5.07607 0.21318 -0.568915 -0.580895 -0.093931
2.60744 0.21649 6.92781 1.465640 0.271470 -1.587073
4.96864 7.53040 6.65026 -0.110863 0.603464 -0.985806
2.65151 6.65723 5.46713 0.380495 0.290573 -0.030465
1.03679 5.20699 8.11225 -0.660367 -0.842352 1.019856
3.43663 9.12647 9.37909 -0.340556 -0.098634 -0.140366
5.09528 7.67212 9.24754 -0.846780 -0.501319 0.354738
2.71908 6.73725 8.01289 0.697887 0.940912 0.931260
5.03823 0.86220 5.41687 -1.053646 -1.236675 2.365710
7.50291 4.86099 1.28015 0.162265 -1.357027 1.055264
9.09350 3.18962 1.46150 -0.845850 0.917467 -0.033546
6.65842 2.47126 0.15346 -0.934601 -0.903712 -1.282992
5.11254 0.88730 2.92656 1.421972 -3.397013 -2.896828
7.63663 4.88335 3.96860 0.383363 -1.035343 0.278610
9.02893 3.03313 4.07896 -0.886951 2.479425 0.553252
6.71258 2.63054 2.74486 -0.851306 -0.864599 0.473318
4.81200 0.76869 0.03370 1.652780 0.296584 0.519152
7.56534 4.79315 6.75189 -1.033464 1.221334 -2.553211
9.13204 3.33426 6.80827 0.171361 0.231894 -0.832020
6.77879 2.49518 5.42215 -1.470066 0.300395 0.285402
5.19450 0.80738 8.17270 0.728844 -0.638861 -2.177372
7.70809 5.06236 9.30365 -0.560753 0.647106 0.515884
8.96834 3.32151 9.47192 1.210533 -0.209043 0.340867
6.64710 2.70354 8.14221 1.473992 -0.064130 -0.425083
5.21215 5.06063 5.38582 0.792123 1.213951 1.132540
7.70875 9.19545 1.17497 -0.598249 0.114582 0.460077
9.62430 7.92902 1.51795 0.230601 -0.510440 -1.944656
6.82910 6.89807 0.05498 1.135951 0.102063 0.315081
5.86568 5.71052 2.69307 -0.637685 -0.731331 -0.560149
7.96139 9.26919 4.27359 -1.167127 1.075443 -0.646025
0.76671 7.40244 4.20132 -0.753571 1.496715 -1.317736
7.68876 7.24236 2.89909 -0.998737 0.936619 0.038396
5.12158 5.08647 0.06814 -0.718533 -0.399385 0.274695
7.30368 0.51789 6.81677 -0.906359 0.741555 0.299194
9.39227 7.56872 6.50297 -0.261249 -0.242782 0.087739
6.99079 6.81993 5.37873 0.286290 0.326253 1.715222
5.83093 5.73109 8.02998 -0.544544 -0.056464 0.083121
7.28794 0.53138 9.45584 0.234664 -0.125160 0.368011
9.52180 7.66886 9.67234 -1.478251 -0.351912 -0.296041
7.39050 7.50531 8.11461 -1.329632 -0.716433 0.148643
8.43902 6.60666 2.78573 1.016384 -1.546039 -0.325690
1.38822 4.27074 8.12561 -0.451919 0.120916 -0.014982
8.20041 1.04523 2.60911 -0.189846 0.996621 0.093227
1.10539 8.13856 8.05420 0.245229 1.118491 0.320205
4.61625 4.56385 2.82773 -0.240584 0.001934 0.035019
4.38368 4.78295 8.06198 1.044726 1.191366 0.372928
6.35544 8.84253 2.72765 -1.534884 2.892885 0.392264
6.46734 8.81089 7.99503 -0.736172 0.832711 0.445057
-----------------------------------------------------------------------------------
total drift: -0.005629 0.005151 0.000545
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -739.9930075516 eV
energy without entropy= -740.0195088071 energy(sigma->0) = -740.00184130
d Force =-0.6334441E+00[-0.105E+02, 0.928E+01] d Energy =-0.5338050E+00-0.996E-01
d Force =-0.3454976E+02[-0.105E+03, 0.358E+02] d Ewald =-0.1245165E+02-0.221E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 172698 0
maximum distance moved by ions : 0.20E-01
--------------------------------------- Ionic step 269 -------------------------------------------
RANDOM_SEED = 569612804 173340 0
--------------------------------------- Ionic step 270 -------------------------------------------
RANDOM_SEED = 569612804 173982 0
--------------------------------------- Ionic step 271 -------------------------------------------
RANDOM_SEED = 569612804 174624 0
--------------------------------------- Ionic step 272 -------------------------------------------
--------------------------------------------
Iteration 272( 1) number of electron 519.9999940 magnetization
--------------------------------------------
Iteration 272( 2) number of electron 519.9999940 magnetization
--------------------------------------------
Iteration 272( 3) number of electron 519.9999940 magnetization
--------------------------------------------
Iteration 272( 4) number of electron 519.9999906 magnetization
--------------------------------------------
Iteration 272( 5) number of electron 519.9999907 magnetization
--------------------------------------------
Iteration 272( 6) number of electron 519.9999906 magnetization
--------------------------------------------
Iteration 272( 7) number of electron 519.9999905 magnetization
--------------------------------------------
Iteration 272( 8) number of electron 519.9999905 magnetization
--------------------------------------------
Iteration 272( 9) number of electron 519.9999905 magnetization
--------------------------------------------
Iteration 272( 10) number of electron 519.9999906 magnetization
--------------------------------------------
Iteration 272( 11) number of electron 519.9999906 magnetization
--------------------------------------------
Iteration 272( 12) number of electron 519.9999905 magnetization
--------------------------------------------
Iteration 272( 13) number of electron 519.9999905 magnetization
--------------------------------------------
Iteration 272( 14) number of electron 519.9999905 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 1.7281670 2.2476470 -6.9956603 -2.0099037 1.7145511 7.7298932
in kB 3.2403352 4.2143669 -13.1169527 -3.7685951 3.2148053 14.4936488
external PRESSURE = -1.8874168 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.79 kB
total pressure = 4.90 kB
Total+kin. 9.668 10.707 -5.678 -4.592 4.081 14.819
energy-cutoff : 400.00
volume of cell : 854.49
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.90778 3.86167 0.13441 -0.211013 1.103320 -0.249160
1.34248 1.44569 1.48425 1.553116 -0.633111 -0.724510
3.55476 3.62632 2.85349 0.125318 0.805150 -0.243268
1.54548 1.51825 4.20752 -0.838858 -0.169502 -1.408565
3.94753 3.91842 5.47969 -0.323846 0.326708 -0.086141
1.40911 1.61671 6.87389 -0.110955 -0.523478 0.377555
3.62558 3.64748 8.23246 1.285673 1.276721 -1.161230
1.45476 1.54068 9.51692 -0.889840 -0.275148 -0.542743
4.45158 8.54753 -0.00550 0.309938 -0.279535 -0.195746
1.77912 5.92354 1.53583 1.681926 0.759886 -2.614675
3.93299 7.98907 2.78661 0.270184 0.305864 -2.014964
1.78426 5.97214 4.17989 0.156018 0.351761 0.530002
4.58128 8.77183 5.45187 0.464368 -1.996711 1.033219
1.80146 5.92484 6.73193 0.119318 1.733990 -1.290408
3.88114 7.97366 7.98093 0.456514 -0.522878 1.773787
1.75258 5.96422 9.59070 1.955719 0.538606 0.694570
8.58396 4.33008 0.11069 -1.105912 -0.019149 -1.375724
5.84830 1.79067 1.41238 -0.451146 -1.248285 -1.362554
8.01227 3.66924 2.71881 0.370337 1.835700 0.710227
5.90551 1.77418 4.15059 0.128336 -0.313093 2.652096
8.56242 4.36236 5.32051 0.464729 -1.085392 1.027798
5.89420 1.83235 6.80969 2.139346 -0.950714 -1.174092
7.97400 3.81289 8.07748 -0.093698 -0.106253 1.110710
5.92763 1.64658 9.54395 0.488198 1.264448 0.264826
8.97614 8.76580 0.07913 0.307478 1.277388 -0.283437
5.92552 5.99781 1.14654 1.599946 1.087161 -0.381817
8.78819 8.64540 2.74788 0.071455 -2.963346 2.566791
6.45924 6.49032 3.91138 1.476999 0.326945 1.473613
9.11522 8.88808 5.46393 -0.320397 -0.408692 0.459536
6.15452 5.97056 6.49045 -0.553007 -0.055286 -0.072986
8.72208 8.43086 8.08461 -1.246145 0.353196 -1.400094
6.63204 6.50050 9.23048 -0.325363 -0.102579 -0.863882
0.52496 0.65972 5.62098 0.520553 -0.191886 -0.681925
2.83148 4.42573 1.41949 -0.017196 0.689108 0.560655
4.48958 2.83968 1.35998 0.124602 -0.542019 1.240520
2.07056 2.21032 0.15416 0.725196 0.020009 0.821275
0.97771 0.71201 2.88346 -1.122839 -1.140296 0.370113
2.76759 4.53522 4.23266 1.570641 -0.591424 -0.475349
4.48402 2.84427 4.20837 0.391935 0.013625 0.528523
2.44830 2.39610 2.95628 -1.280574 -0.719161 -1.522388
0.39664 0.57745 0.17141 0.035934 -0.202781 0.591930
2.83596 4.44542 6.68839 -0.694187 0.121399 0.253871
4.54557 2.86687 6.81215 -0.511169 0.556522 -0.142458
2.25138 2.22938 5.48453 0.239539 0.391695 2.134265
0.62097 1.02011 8.21447 0.967928 1.418969 -0.811803
2.79393 4.49004 9.61484 0.941258 -0.102056 -0.204343
4.55969 2.88767 9.49566 -0.416447 0.526069 0.591455
2.38055 2.46338 8.22365 -0.182710 -0.045858 -0.683806
0.76080 5.11587 5.44106 -0.268934 -0.705012 -0.393383
3.45609 8.98416 1.32668 -0.496297 1.463316 1.188914
5.01594 7.50991 1.33549 -0.224400 -0.714192 0.447776
2.61113 6.66484 0.12599 -0.942335 -1.110308 0.570381
0.83553 5.37283 2.76659 0.535003 -0.537503 1.546676
3.59445 9.08889 4.14995 -1.172627 0.315473 -0.348525
5.13948 7.57851 3.95647 0.177432 0.474979 1.109727
2.81730 6.74384 2.77765 0.114044 -0.152446 0.684039
0.79458 5.07127 0.20952 -0.845698 -0.267314 -0.003616
3.47172 9.11650 6.83194 0.015641 1.806426 -1.378079
4.97659 7.53547 6.64416 0.465230 -0.273310 -0.359902
2.62609 6.69756 5.55376 0.051358 -0.589686 -2.127829
1.03545 5.22700 8.09945 -0.876494 -1.586697 0.394478
3.41685 9.10232 9.37922 0.091236 -0.063308 0.195397
5.06413 7.63179 9.29645 -0.244822 -0.518875 0.147746
2.71523 6.74404 8.04586 0.182342 0.603078 1.181989
4.99298 0.90381 5.46826 -0.264416 -1.486605 1.078939
7.50100 4.86488 1.32616 0.772197 -2.060666 0.511152
9.04219 3.15120 1.45134 -0.344164 0.958761 0.292749
6.67435 2.41395 0.11157 -0.768781 0.408056 0.430323
5.09169 0.80621 2.93067 3.188564 -1.506103 -2.938801
7.65777 4.87771 3.95725 -0.254334 -0.535541 0.298382
9.01416 3.05117 4.09690 -0.193790 1.882766 -0.043123
6.67626 2.63847 2.78543 -0.427031 -0.661236 -0.554729
4.83182 0.79915 0.06700 0.210684 -1.024389 0.305662
7.55899 4.82794 6.72967 -0.725190 0.391157 -1.799215
9.13245 3.36394 6.80277 0.290194 0.241878 -0.680270
6.73408 2.50416 5.42042 -0.840873 0.663727 0.765247
5.24023 0.79159 8.16963 -1.255092 2.490347 -0.774720
7.65877 5.05194 9.31340 0.699783 -0.268191 0.969913
8.97257 3.29246 9.46362 0.856567 0.772423 0.808884
6.67278 2.71994 8.21757 0.496554 -0.221055 -1.475257
5.20589 5.07894 5.41036 -0.057007 0.344148 0.734108
7.72995 9.18974 1.17499 -0.919648 -0.073557 0.294105
9.65466 7.90590 1.50111 -0.230098 -0.128618 -1.634028
6.89964 6.86342 0.08657 0.385914 -0.039967 -0.013773
5.84902 5.73579 2.71453 -1.550612 -1.524511 -1.827151
7.97992 9.25954 4.26643 -1.447154 0.989754 0.056731
0.76828 7.40100 4.17572 -0.347476 1.522078 -0.937403
7.65581 7.24740 2.92142 0.010962 1.039670 -0.584300
5.14241 5.08234 0.10456 -1.810983 -1.480731 -0.402335
7.24280 0.53559 6.81465 -0.250774 0.293355 0.117112
9.35847 7.60035 6.53602 0.516783 -0.579493 0.558078
7.04089 6.82712 5.39301 -0.402385 -0.021255 0.214097
5.87173 5.70679 8.03485 -0.999844 0.056777 0.074755
7.28537 0.53753 9.43424 0.011012 -0.402210 1.347498
9.48579 7.67152 9.61408 -0.309581 -1.521760 0.563761
7.38049 7.48960 8.13609 -0.279966 -0.289414 0.259160
8.40777 6.61325 2.72736 0.419746 -1.426429 -0.147787
1.37881 4.29661 7.85506 -0.726455 0.208392 1.052642
8.00567 0.96866 2.66172 1.170881 3.567638 -0.468659
1.00008 8.46399 8.12356 1.480198 -0.232765 -0.247574
4.63674 4.51582 2.90902 -0.201097 0.248386 -0.352369
4.43561 4.85946 8.02828 -0.805981 -1.383819 0.863566
6.60894 8.91901 2.59097 -2.579746 2.239229 0.725503
6.39440 8.84655 8.04464 0.660160 -1.490937 -0.103588
-----------------------------------------------------------------------------------
total drift: -0.014395 -0.000483 -0.007658
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.2047939315 eV
energy without entropy= -740.2164882993 energy(sigma->0) = -740.20869205
d Force = 0.2618904E+00[-0.388E+01, 0.441E+01] d Energy = 0.2117864E+00 0.501E-01
d Force = 0.1831350E+02[-0.858E+01, 0.452E+02] d Ewald = 0.2240637E+02-0.409E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 175266 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 273 -------------------------------------------
RANDOM_SEED = 569612804 175908 0
--------------------------------------- Ionic step 274 -------------------------------------------
RANDOM_SEED = 569612804 176550 0
--------------------------------------- Ionic step 275 -------------------------------------------
RANDOM_SEED = 569612804 177192 0
--------------------------------------- Ionic step 276 -------------------------------------------
RANDOM_SEED = 569612804 177834 0
--------------------------------------- Ionic step 277 -------------------------------------------
RANDOM_SEED = 569612804 178476 0
--------------------------------------- Ionic step 278 -------------------------------------------
RANDOM_SEED = 569612804 179118 0
--------------------------------------- Ionic step 279 -------------------------------------------
RANDOM_SEED = 569612804 179760 0
--------------------------------------- Ionic step 280 -------------------------------------------
RANDOM_SEED = 569612804 180402 0
--------------------------------------- Ionic step 281 -------------------------------------------
RANDOM_SEED = 569612804 181044 0
--------------------------------------- Ionic step 282 -------------------------------------------
--------------------------------------------
Iteration 282( 1) number of electron 519.9999905 magnetization
--------------------------------------------
Iteration 282( 2) number of electron 519.9999905 magnetization
--------------------------------------------
Iteration 282( 3) number of electron 519.9999905 magnetization
--------------------------------------------
Iteration 282( 4) number of electron 519.9999725 magnetization
--------------------------------------------
Iteration 282( 5) number of electron 519.9999726 magnetization
--------------------------------------------
Iteration 282( 6) number of electron 519.9999727 magnetization
--------------------------------------------
Iteration 282( 7) number of electron 519.9999726 magnetization
--------------------------------------------
Iteration 282( 8) number of electron 519.9999727 magnetization
--------------------------------------------
Iteration 282( 9) number of electron 519.9999727 magnetization
--------------------------------------------
Iteration 282( 10) number of electron 519.9999727 magnetization
--------------------------------------------
Iteration 282( 11) number of electron 519.9999727 magnetization
--------------------------------------------
Iteration 282( 12) number of electron 519.9999727 magnetization
--------------------------------------------
Iteration 282( 13) number of electron 519.9999727 magnetization
--------------------------------------------
Iteration 282( 14) number of electron 519.9999727 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -4.7850415 -5.2495035 0.8080059 -10.1637398 2.4230697 1.8425090
in kB -8.9751550 -9.8463321 1.5155517 -19.0638140 4.5448772 3.4559375
external PRESSURE = -5.7686451 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.90 kB
total pressure = 1.13 kB
Total+kin. -2.727 -2.203 8.332 -19.257 3.580 2.800
energy-cutoff : 400.00
volume of cell : 854.19
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.89422 3.87740 0.21127 -1.000755 -0.695682 -0.292395
1.39422 1.47108 1.50961 -0.350982 -1.060103 0.935518
3.56066 3.59084 2.87899 0.784878 0.538527 -0.306329
1.58846 1.52297 4.18563 -0.308240 0.412705 0.476122
3.89921 3.85278 5.51659 -0.412448 1.631250 0.338459
1.42213 1.49389 6.83436 -0.197926 1.471024 0.917454
3.62478 3.61022 8.23153 -0.187735 0.706573 -0.725061
1.42397 1.60819 9.51224 -0.015248 -0.218378 0.482678
4.38505 8.46415 0.03789 0.849205 1.607082 0.434395
1.81929 5.93487 1.47703 -0.595173 -0.135815 2.440610
3.97340 8.00942 2.76674 -1.773659 -0.019460 0.495960
1.79382 5.96912 4.20250 0.248609 -0.593419 -1.476369
4.62654 8.65943 5.49701 -1.108774 -0.115328 0.281091
1.81210 5.94747 6.74407 -0.162836 -0.516929 0.551971
3.91495 8.01272 8.12520 -0.810387 -0.425538 -0.678218
1.82717 6.02267 9.71042 -0.674798 0.476538 -2.883917
8.59497 4.27121 0.15394 0.018366 -0.075130 -0.326174
5.87066 1.71806 1.37175 0.343443 -0.517594 0.982220
7.99073 3.82300 2.76892 -0.243791 -2.205630 0.317121
5.91856 1.73654 4.25503 -0.119406 1.187158 0.087709
8.57499 4.34815 5.41124 0.133742 -0.779346 -0.764978
5.93024 1.84580 6.83424 0.150227 -0.928691 0.134152
7.95355 3.84778 8.14409 1.832163 0.200134 -1.124784
5.89038 1.68735 9.59770 0.136961 -0.060427 -0.812544
8.89500 8.74877 0.12810 1.070658 0.291141 -0.066514
5.91165 6.01810 1.13728 0.872352 -0.940296 0.569449
8.87579 8.60751 2.81672 -1.448509 -0.739945 -0.100739
6.44794 6.45370 3.94557 0.796091 -1.090917 -0.104440
9.06545 8.86119 5.48412 -0.608586 1.065938 0.014140
6.16781 5.97639 6.52901 -0.947348 0.158316 -0.600826
8.76210 8.42952 8.09033 -1.015926 0.475656 0.696774
6.61974 6.43314 9.23251 0.278035 0.284216 -1.067871
0.46297 0.68429 5.62966 0.704174 -0.262404 -0.981226
2.86373 4.52226 1.46314 -0.616547 -0.509867 -0.065541
4.53968 2.78899 1.39429 -1.402317 0.960436 0.645334
2.17681 2.19556 0.19760 -0.727043 -0.422927 -0.492684
0.95661 0.64808 2.98494 -1.000415 0.113438 -2.109941
2.85580 4.49630 4.21636 -0.841438 0.079305 1.042408
4.39631 2.81198 4.26545 1.469716 -0.999433 -0.479908
2.37522 2.34678 2.78807 0.102114 0.763924 0.598405
0.41686 0.51360 0.23726 0.196650 0.652496 -0.089880
2.80025 4.42671 6.81744 -0.454022 1.082686 -2.195129
4.51791 2.85870 6.78336 -0.084753 0.550613 1.981691
2.33012 2.19537 5.57169 -1.420958 0.256557 -0.930325
0.65925 1.02946 8.19694 -0.711547 0.342989 -0.117611
2.76481 4.49616 9.64009 0.110330 0.643140 0.606026
4.51336 2.94327 9.57873 0.654321 -1.013618 -0.508617
2.31584 2.46748 8.23447 1.467058 0.170246 -0.066984
0.69888 5.17543 5.36212 1.206640 0.201241 0.628825
3.44740 9.03972 1.41523 1.178947 -0.524684 0.353703
4.96682 7.41509 1.30653 -0.821752 1.479048 1.325309
2.63269 6.71661 0.22265 -0.243263 -0.421132 -0.077917
0.88621 5.44778 2.85392 0.677868 -0.824248 -0.781917
2.76683 0.17278 4.22849 0.656837 -0.319399 0.229480
5.04751 7.57018 4.10788 2.122064 -0.525563 -1.064473
2.91177 6.71823 2.93377 -0.561820 0.606563 -1.652810
0.72610 5.11422 0.21136 1.039289 -0.061010 0.615742
2.64184 0.16951 6.87788 0.729019 -0.810235 0.477329
4.98406 7.49826 6.74286 -0.103532 0.306230 0.175674
2.59592 6.68142 5.45573 0.341880 -0.175515 1.704882
0.92233 5.18846 8.10323 -0.591051 2.683731 0.121145
3.38547 9.06659 9.46674 0.376565 0.358347 -0.493148
4.96913 7.50743 9.41046 1.169841 -0.037009 -0.220972
2.77107 6.74688 8.21629 -0.736947 -0.000001 -0.848310
4.94410 0.87875 5.60781 0.466632 -1.387326 -0.716139
7.60454 4.76329 1.40912 -1.837504 1.052737 -0.346724
9.02570 3.13173 1.48000 0.792183 -0.088830 0.575526
6.64845 2.45801 0.09067 -0.158423 0.207604 0.745716
5.23679 0.90452 2.79820 -1.589385 -1.685290 1.421279
7.55569 4.92615 3.97313 0.115507 0.449077 1.783284
9.01265 3.20310 4.11230 0.560308 0.602020 0.422811
6.63351 2.67373 2.85742 1.327830 0.159106 -0.544778
4.85056 0.74418 0.12959 -0.632643 -1.113030 -1.006403
7.54546 4.91812 6.64301 -0.416831 -0.872688 1.214665
9.11814 3.38958 6.79523 -0.402618 -0.198429 0.278630
6.64610 2.56009 5.54776 0.223966 0.874513 -1.488067
5.23284 0.86114 8.17911 0.173212 -1.033467 -0.332087
7.75517 5.05620 9.38234 -1.036915 -0.635827 -0.175165
9.02999 3.28165 9.54050 0.294020 0.263703 -0.003731
6.73621 2.71401 8.21528 -0.437510 -0.236122 -0.567444
5.14797 5.11364 5.53035 -0.259082 -0.183441 -0.340624
7.67151 9.17916 1.25266 0.352111 -0.053846 -1.641729
9.53101 7.75727 1.44544 0.552624 0.811927 -0.070589
6.94784 6.74158 0.09341 -0.266618 0.593026 0.189190
5.75150 5.64468 2.69070 0.770643 1.811388 0.458459
7.03378 0.37991 4.35362 0.761465 -0.502940 0.361673
0.78206 7.55392 4.11567 -0.223642 -0.286541 1.445090
7.62304 7.29750 2.86470 -0.959771 -0.315897 0.949594
5.01498 5.07323 0.20000 0.792838 0.104205 -0.670808
7.21400 0.57705 6.79690 0.808072 -1.306015 1.315787
9.38084 7.63427 6.64920 0.461899 -1.071995 -1.683418
7.02635 6.90862 5.43476 -0.768928 -0.058577 -0.625812
5.83584 5.61752 8.05435 0.381502 0.351387 1.317988
7.27667 0.45031 9.53394 -1.128908 1.163283 -0.871442
9.41832 7.59834 9.57486 0.582534 -1.056372 2.760362
7.37060 7.47697 8.16725 -0.977229 0.159735 -0.153579
8.30489 6.59364 2.66449 0.317530 -0.847947 -0.121710
1.45323 4.48592 8.42603 0.892783 -2.801164 -0.121769
8.04580 0.93791 2.58071 0.735726 2.302455 -0.087087
1.12094 8.32930 8.19808 0.929899 0.726664 -0.385631
4.56079 4.58061 2.86502 -0.205893 -0.825819 -0.032828
4.34428 4.82742 8.18972 0.171358 -0.621735 0.245491
6.37622 8.93122 2.77794 -0.072416 0.734977 -0.351216
6.48353 8.83915 7.97851 -0.501857 1.085334 0.669899
-----------------------------------------------------------------------------------
total drift: 0.006574 0.001420 -0.030114
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.6154782087 eV
energy without entropy= -740.6271389914 energy(sigma->0) = -740.61936514
d Force = 0.7051435E+00[-0.987E+01, 0.113E+02] d Energy = 0.4106843E+00 0.294E+00
d Force = 0.3852438E+02[-0.318E+02, 0.109E+03] d Ewald = 0.4173014E+02-0.321E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 181686 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 283 -------------------------------------------
RANDOM_SEED = 569612804 182328 0
--------------------------------------- Ionic step 284 -------------------------------------------
RANDOM_SEED = 569612804 182970 0
--------------------------------------- Ionic step 285 -------------------------------------------
RANDOM_SEED = 569612804 183612 0
--------------------------------------- Ionic step 286 -------------------------------------------
RANDOM_SEED = 569612804 184254 0
--------------------------------------- Ionic step 287 -------------------------------------------
RANDOM_SEED = 569612804 184896 0
--------------------------------------- Ionic step 288 -------------------------------------------
--------------------------------------------
Iteration 288( 1) number of electron 519.9999727 magnetization
--------------------------------------------
Iteration 288( 2) number of electron 519.9999727 magnetization
--------------------------------------------
Iteration 288( 3) number of electron 519.9999727 magnetization
--------------------------------------------
Iteration 288( 4) number of electron 520.0000206 magnetization
--------------------------------------------
Iteration 288( 5) number of electron 520.0000205 magnetization
--------------------------------------------
Iteration 288( 6) number of electron 520.0000205 magnetization
--------------------------------------------
Iteration 288( 7) number of electron 520.0000205 magnetization
--------------------------------------------
Iteration 288( 8) number of electron 520.0000205 magnetization
--------------------------------------------
Iteration 288( 9) number of electron 520.0000205 magnetization
--------------------------------------------
Iteration 288( 10) number of electron 520.0000205 magnetization
--------------------------------------------
Iteration 288( 11) number of electron 520.0000205 magnetization
--------------------------------------------
Iteration 288( 12) number of electron 520.0000205 magnetization
--------------------------------------------
Iteration 288( 13) number of electron 520.0000205 magnetization
--------------------------------------------
Iteration 288( 14) number of electron 520.0000205 magnetization
--------------------------------------------
Iteration 288( 15) number of electron 520.0000205 magnetization
--------------------------------------------
Iteration 288( 16) number of electron 520.0000205 magnetization
--------------------------------------------
Iteration 288( 17) number of electron 520.0000205 magnetization
--------------------------------------------
Iteration 288( 18) number of electron 520.0000205 magnetization
--------------------------------------------
Iteration 288( 19) number of electron 520.0000205 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -3.6009269 -12.8756039 8.9968840 -14.5946414 3.6368101 -3.9591817
in kB -6.7507832 -24.1383438 16.8667723 -27.3610833 6.8180548 -7.4224160
external PRESSURE = -4.6741182 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 5.88 kB
total pressure = 1.20 kB
Total+kin. -0.819 -19.237 23.670 -27.238 5.867 -6.772
energy-cutoff : 400.00
volume of cell : 854.62
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.83202 3.85503 0.20079 0.698116 0.353838 -0.086593
1.36386 1.45834 1.53523 1.462241 -0.586425 -0.374455
3.56094 3.56765 2.89724 2.486067 1.082501 -0.786726
1.62340 1.52514 4.19230 -1.376706 -0.774115 -0.418582
3.89887 3.87832 5.56628 -0.345910 0.175808 -1.267793
1.46122 1.48831 6.85434 0.142483 1.619586 -0.500269
3.64481 3.60224 8.19184 -0.304558 0.727706 1.310024
1.39897 1.57714 9.56564 0.289715 -0.051637 -1.088583
4.41638 8.44477 0.07757 -0.446428 1.500915 -0.312071
1.83124 5.91778 1.51778 0.357869 0.900922 -0.616534
4.01832 8.03472 2.78814 -1.649748 -0.561095 0.470199
1.84832 5.93572 4.17309 -0.595027 -0.284456 0.199777
4.57619 8.62179 5.55754 0.332857 -0.895448 -0.380904
1.79902 5.92183 6.78596 -0.630114 1.513950 -1.658078
3.93326 8.01554 8.17793 -1.496712 -0.920989 -1.038648
1.81883 6.03347 9.63891 0.717402 0.226792 0.394955
8.63529 4.26361 0.24532 0.683696 -0.376580 -2.482092
5.84756 1.71598 1.40188 1.140072 1.360603 -0.455996
7.96254 3.84119 2.80048 -0.493846 -2.301581 0.974389
5.86916 1.70834 4.29696 0.162799 1.372673 -0.456893
8.59136 4.24716 5.40507 -0.099238 2.887462 0.073139
5.93256 1.81970 6.84898 0.863568 -0.142982 -0.802960
7.98443 3.88441 8.16202 0.396393 -0.764310 -1.374679
5.88334 1.68125 9.60900 0.015486 0.799543 -0.599816
8.90944 8.73481 0.18505 0.573864 0.479434 -1.805731
5.91752 6.02055 1.18543 -0.848826 -1.502595 0.362458
8.88821 8.60303 2.83421 -1.051829 1.499687 0.172941
6.47756 6.38841 3.94832 1.038257 1.613477 2.221542
9.00270 8.88413 5.49886 1.516847 0.245279 -0.614468
6.11765 5.95095 6.52703 0.378801 0.470078 0.473264
8.70712 8.41061 8.05410 0.236105 0.028075 1.192437
6.61179 6.43909 9.25013 -0.421679 -0.860405 -1.539172
0.51515 0.72159 5.57027 0.327995 -0.401041 0.058132
2.87926 4.52458 1.45941 -0.637717 -0.892954 1.289988
4.55892 2.78343 1.47394 -2.116271 0.712792 -1.321176
2.20530 2.16933 0.13022 -0.851433 -0.168734 2.006505
0.93161 0.63355 2.94536 0.390227 1.140691 -0.747583
2.87987 4.42100 4.24299 -0.866393 1.311188 0.243007
4.44377 2.76104 4.25886 0.593215 -0.361818 0.940934
2.41410 2.36515 2.78830 -1.379026 -0.757786 0.740210
0.43538 0.52895 0.26958 -0.206895 0.336932 -0.487061
2.71267 4.44070 6.77225 1.129352 0.326883 -1.204332
4.48002 2.85628 6.83239 0.925343 0.145328 0.303792
2.31962 2.22029 5.55241 -0.532841 0.194017 -0.129225
0.66260 1.08544 8.18957 -0.417282 -0.120274 0.312061
2.72802 4.52735 9.72755 0.968307 -0.011578 -0.905938
4.51028 2.90213 9.60106 0.187885 0.068424 -0.907080
2.38080 2.53116 8.19630 -1.019001 -1.524038 0.175134
0.68521 5.25234 5.31468 0.119250 -2.329235 0.598785
3.51076 9.08434 1.42832 0.550007 -0.204862 0.734608
4.92885 7.40674 1.37471 0.245671 1.154905 0.786020
2.64284 6.75889 0.27435 -1.065473 -1.132611 -1.320165
0.93133 5.42627 2.84148 -0.181528 -0.957011 0.188998
3.59255 9.12367 4.19773 0.840423 -0.454036 0.094547
5.10093 7.51360 4.12205 -0.308872 0.921718 -0.808552
2.81693 6.79033 2.84369 0.388206 0.269271 0.345792
0.70288 5.17122 0.23216 0.955973 -1.020479 0.834478
3.52107 9.11655 6.86267 -0.826365 0.546114 0.236268
4.94925 7.47132 6.84643 0.442830 -0.258730 -1.221443
2.52873 6.64412 5.49003 2.288028 0.705299 0.187975
0.97398 5.25725 8.13160 0.106736 -1.954966 0.707549
3.40559 9.07918 9.43486 0.002402 0.337253 0.384022
4.95211 7.49922 9.41836 1.824271 -0.396396 0.402634
2.75733 6.73837 8.21060 -0.362645 0.563039 -0.427672
4.97410 0.76664 5.66009 0.311404 0.116971 -0.514565
7.59574 4.77696 1.41559 -1.753231 0.565555 1.066821
9.07236 3.11993 1.54164 -0.112457 0.874276 0.306414
6.62562 2.52407 0.09106 -0.768857 -0.827845 1.271693
5.25517 0.90453 2.82874 -3.353625 -0.007785 0.603739
7.47042 4.97045 4.10277 2.045121 -2.927960 -0.753609
9.08173 3.21529 4.13310 -0.749559 1.027327 -0.595629
6.67498 2.60758 2.84743 1.651468 1.560217 -0.290691
4.81215 0.67504 0.03334 0.039357 -0.210512 0.651311
7.58056 4.93293 6.66516 -1.152755 -0.541659 1.102604
9.07926 3.38622 6.76254 1.063498 -1.142053 1.778542
6.67753 2.56795 5.50086 -0.934288 0.139055 0.979670
5.22280 0.88458 8.15557 0.425039 -1.673421 0.669177
7.78645 5.05186 9.38825 -1.013055 -0.086764 0.268887
9.06436 3.24446 9.57944 -0.376437 1.227564 0.355537
6.76584 2.68752 8.17110 -0.123269 0.352957 -0.162842
5.11131 5.09964 5.51313 -0.277328 -0.263693 0.363697
7.66700 9.21118 1.20193 0.174398 0.051052 0.484505
9.47927 7.70341 1.46560 0.188100 1.798398 1.029195
6.88384 6.73486 0.12197 1.045830 1.370041 -0.473346
5.76539 5.69186 2.75150 -0.485326 -0.190945 -2.342253
6.99330 0.44976 4.39299 0.730231 -1.632591 0.998248
0.75298 7.70205 4.17024 0.321209 -2.099954 -0.137403
7.60180 7.29451 2.93219 0.152171 0.095959 0.068109
4.98338 5.14952 0.20245 0.160809 -1.585663 -0.311770
7.32538 0.52800 6.82223 -1.540114 0.404702 1.505042
9.43952 7.55997 6.66296 -0.958295 0.822188 -0.731755
6.97755 6.90980 5.41996 -0.816625 -0.210819 1.113940
5.80283 5.55682 8.09427 1.369097 1.053127 0.551656
7.15896 0.48967 9.57765 1.530689 -1.064254 -1.119507
9.45603 7.59263 9.72125 -0.693933 0.535221 -0.455173
7.30967 7.47569 8.10488 -0.578388 0.117223 1.204998
8.27266 6.63872 2.59756 -0.055596 -0.670614 -0.055775
1.35867 4.30278 8.00826 -0.732760 0.852369 0.735641
8.00164 1.06220 2.83208 0.288944 -0.598752 -1.036584
1.05186 8.42413 8.12111 0.522045 0.286834 0.553482
4.71061 4.40496 2.80364 -0.951284 -0.269179 0.449078
4.37904 4.80026 8.21558 -0.431361 -0.331660 0.070322
6.62604 9.14218 2.60190 1.199226 -2.898846 0.109805
6.45972 8.83337 8.18546 -0.590965 1.353804 -0.571821
-----------------------------------------------------------------------------------
total drift: 0.015525 -0.007109 0.014681
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -739.8844563352 eV
energy without entropy= -739.8987677940 energy(sigma->0) = -739.88922682
d Force =-0.8373884E+00[-0.754E+01, 0.586E+01] d Energy =-0.7310219E+00-0.106E+00
d Force =-0.1785657E+02[-0.528E+02, 0.171E+02] d Ewald =-0.1924668E+02 0.139E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 185538 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 289 -------------------------------------------
RANDOM_SEED = 569612804 186180 0
--------------------------------------- Ionic step 290 -------------------------------------------
RANDOM_SEED = 569612804 186822 0
--------------------------------------- Ionic step 291 -------------------------------------------
RANDOM_SEED = 569612804 187464 0
--------------------------------------- Ionic step 292 -------------------------------------------
RANDOM_SEED = 569612804 188106 0
--------------------------------------- Ionic step 293 -------------------------------------------
RANDOM_SEED = 569612804 188748 0
--------------------------------------- Ionic step 294 -------------------------------------------
RANDOM_SEED = 569612804 189390 0
--------------------------------------- Ionic step 295 -------------------------------------------
RANDOM_SEED = 569612804 190032 0
--------------------------------------- Ionic step 296 -------------------------------------------
RANDOM_SEED = 569612804 190674 0
--------------------------------------- Ionic step 297 -------------------------------------------
RANDOM_SEED = 569612804 191316 0
--------------------------------------- Ionic step 298 -------------------------------------------
--------------------------------------------
Iteration 298( 1) number of electron 520.0000205 magnetization
--------------------------------------------
Iteration 298( 2) number of electron 520.0000205 magnetization
--------------------------------------------
Iteration 298( 3) number of electron 520.0000205 magnetization
--------------------------------------------
Iteration 298( 4) number of electron 520.0000096 magnetization
--------------------------------------------
Iteration 298( 5) number of electron 520.0000094 magnetization
--------------------------------------------
Iteration 298( 6) number of electron 520.0000093 magnetization
--------------------------------------------
Iteration 298( 7) number of electron 520.0000094 magnetization
--------------------------------------------
Iteration 298( 8) number of electron 520.0000094 magnetization
--------------------------------------------
Iteration 298( 9) number of electron 520.0000093 magnetization
--------------------------------------------
Iteration 298( 10) number of electron 520.0000094 magnetization
--------------------------------------------
Iteration 298( 11) number of electron 520.0000094 magnetization
--------------------------------------------
Iteration 298( 12) number of electron 520.0000094 magnetization
--------------------------------------------
Iteration 298( 13) number of electron 520.0000094 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -2.0664622 -13.7057689 0.0246166 -0.3393646 1.6800735 -10.0262075
in kB -3.8662645 -25.6429211 0.0460566 -0.6349370 3.1433473 -18.7586154
external PRESSURE = -9.8210430 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.50 kB
total pressure = -3.32 kB
Total+kin. 3.397 -19.751 6.402 -0.697 4.236 -18.108
energy-cutoff : 400.00
volume of cell : 856.34
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.82262 3.83636 0.17244 0.394166 1.252931 1.889418
1.41874 1.41453 1.50241 0.545811 1.207372 0.902614
3.67596 3.59789 2.91926 -2.149232 -0.076507 -0.970843
1.58268 1.46550 4.17528 -0.031997 0.509471 -1.042556
3.77813 3.83001 5.54360 1.420055 -0.112136 -0.730173
1.50855 1.58860 6.82773 -0.653442 0.030611 0.814293
3.64979 3.57353 8.23373 0.102744 1.257758 -0.464323
1.38713 1.53172 9.53090 0.844332 0.858805 1.428086
4.46919 8.51070 0.15482 -0.069007 -1.104650 -1.232507
1.86309 5.94949 1.51596 -0.103770 -0.309825 -0.089725
3.94492 8.03031 2.79358 0.642711 -0.761344 1.404106
1.83231 5.91162 4.15753 0.273092 0.685040 0.543093
4.60590 8.50594 5.57002 -0.284411 1.396426 -0.875313
1.71067 5.93736 6.70246 1.245608 -0.701423 0.214890
3.89273 8.00043 8.20773 -0.632682 -0.238723 -0.110601
1.80128 6.06720 9.62083 0.119774 -0.398465 -0.136083
8.63458 4.33006 0.22920 -0.394244 -0.630466 0.970936
5.82802 1.67045 1.42989 -0.555275 -0.008649 0.071953
7.93119 3.71728 2.79487 2.003762 0.331375 0.367248
5.86873 1.73388 4.33153 -0.855140 -0.121676 0.134046
8.61953 4.25308 5.40819 -0.254567 -0.990153 0.715584
6.01531 1.82385 6.84020 -1.003066 -1.183672 0.640161
8.02599 3.88137 8.15380 0.768049 -1.364227 -0.366895
5.88299 1.62714 9.60777 0.051555 0.098093 -1.419311
8.96030 8.72211 0.20457 -1.318543 0.303970 -0.386982
5.97521 5.96735 1.19044 -0.612882 -0.259820 -0.028660
8.86392 8.68865 2.88999 0.106624 -1.642724 0.595168
6.56529 6.39780 4.07723 -1.792606 -1.017489 -1.933916
9.03208 8.82984 5.51457 1.809307 0.354015 1.955261
6.00030 5.90949 6.60610 0.016488 -0.088801 -1.662561
8.68116 8.35830 8.16478 -0.871724 0.090134 -0.019975
6.63255 6.39188 9.25304 0.757287 1.871154 2.007654
0.67018 0.73647 5.47006 -2.898275 -1.417083 1.402780
2.90854 4.52554 1.63065 -0.106060 0.248035 -1.786876
4.43474 2.84929 1.40107 0.998755 -2.417276 1.603432
2.14733 2.08383 0.23425 0.643313 1.035491 -2.161946
0.96442 0.64775 2.84096 -1.168650 -1.337488 1.275297
2.83281 4.50437 4.23639 1.238591 -0.525516 -1.037929
4.46540 2.79393 4.34757 0.452705 -1.646768 -0.286064
2.32874 2.37526 2.86644 1.647613 0.222787 -0.075546
0.41975 0.50550 0.23328 0.233243 0.922192 -0.160210
2.78177 4.48218 6.62163 -1.525272 0.327662 2.819807
4.54424 2.83863 6.89271 -0.521459 0.831393 0.031110
2.28844 2.27910 5.44641 0.965070 0.847902 1.750296
0.65517 1.04102 8.20218 -0.446517 0.300287 -1.599901
2.78996 4.44270 9.74460 -1.207978 0.784296 -0.663717
4.54539 2.95945 9.57362 0.511646 -1.456973 -1.071745
2.31004 2.48263 8.21580 1.380947 0.717333 0.007995
0.73594 5.10952 5.40386 0.668474 1.002808 -0.166037
3.59654 9.08228 1.49195 -1.000682 1.116949 -0.135719
5.00383 7.45339 1.46632 0.023048 0.522110 -1.560587
2.60080 6.70093 0.14945 0.332604 0.007782 1.083678
0.98384 5.37894 2.84525 -1.321491 -0.031259 -0.156419
3.56683 9.05534 4.30081 -0.214077 0.256079 -1.529814
5.08531 7.54062 4.07599 0.579537 0.140729 1.202169
2.69570 6.91057 2.72514 1.391897 -0.119182 1.453111
0.77565 5.17341 0.26870 0.487718 -0.515711 0.389102
2.70246 0.17046 6.96753 -0.217415 0.140837 -0.604119
4.96758 7.48239 6.86686 -0.493025 -1.400781 0.259027
2.60802 6.63198 5.48630 0.287812 0.389208 -0.739137
1.03492 5.15232 8.27843 -0.091245 -0.871214 -0.243255
2.62374 0.16918 9.52441 0.296915 -0.929804 0.114954
4.96139 7.44280 9.51319 0.135077 1.064793 -0.586603
2.68096 6.76055 8.12735 -0.133066 0.551848 0.866032
5.00185 0.70528 5.71436 0.360497 0.728557 -1.354259
7.43862 4.79099 1.49271 0.848489 -0.952682 -1.196208
9.14086 3.25307 1.57055 -1.428160 -0.240629 0.078050
6.50029 2.45126 0.12025 1.175867 0.154627 0.611760
5.14017 0.78571 2.93944 1.421636 -0.452075 0.013291
7.58419 4.82679 4.11347 -1.233146 1.214563 0.255917
9.10302 3.23912 4.08170 -0.552189 -0.873124 0.687563
6.71111 2.56323 2.82356 -1.075176 -0.411257 0.255552
4.81237 0.69790 0.06342 0.529111 0.382322 0.345720
7.56674 4.82844 6.74880 -0.237479 -0.062154 -0.095298
9.23107 3.30739 6.82607 -1.452310 0.770780 0.278422
6.68225 2.60345 5.53178 0.010281 -0.880028 -0.665404
5.20820 0.84845 8.13913 0.025444 0.994345 1.030174
7.78802 5.00790 9.49469 -1.501641 -0.135716 -1.483426
9.11282 3.27963 9.69846 -0.081749 -0.298822 -1.496336
6.80519 2.68363 8.13147 0.205487 0.228658 1.117811
5.09949 5.01078 5.51704 0.672936 0.887344 1.053926
7.65092 9.21038 1.20032 0.893428 0.086221 1.108577
9.46137 7.73688 1.55208 0.364666 1.410872 0.565412
7.03318 6.76044 0.11532 -1.800717 -0.253492 0.222202
5.77391 5.82365 2.77637 0.133437 -1.392116 0.409679
7.81240 9.25419 4.43917 0.125896 0.806113 -0.985735
0.80027 7.63502 4.22147 -1.020008 -0.571208 -2.115139
7.59149 7.21711 2.99797 2.127147 1.458610 -0.066577
4.93278 5.10182 0.22433 2.004408 0.514080 0.329587
7.30250 0.46778 6.88739 0.106841 0.653825 -0.677430
9.42370 7.51196 6.63443 -0.874782 0.280098 0.401624
6.83479 6.93781 5.57539 0.998510 -1.110486 0.036833
5.83735 5.61580 8.14883 -1.005929 -2.134444 0.278098
7.20011 0.38888 9.48374 0.043912 1.291175 1.503686
9.43423 7.58223 9.83798 0.055921 -0.893389 -2.057649
7.26049 7.45272 8.12158 0.993861 -0.295081 1.044441
8.25636 6.61005 2.53608 -0.443589 -0.105794 0.372713
1.37574 4.19531 8.57460 -0.430571 1.377937 -1.133933
8.06781 1.11575 2.80074 -0.297289 -0.095384 -0.298174
0.99397 8.45776 8.15275 0.891739 -0.417831 0.099716
4.82983 4.35397 3.05082 0.358031 0.553593 -0.400073
4.17133 4.92008 8.21287 0.034938 -0.882013 -0.151092
6.59737 8.94656 3.05946 -1.725750 1.011307 -0.846528
6.32586 8.86806 8.05836 0.340552 -0.332742 0.031114
-----------------------------------------------------------------------------------
total drift: 0.011080 0.012429 -0.014143
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -739.6514514853 eV
energy without entropy= -739.6634403298 energy(sigma->0) = -739.65544777
d Force =-0.3204802E+00[-0.124E+02, 0.118E+02] d Energy =-0.2330048E+00-0.875E-01
d Force =-0.3751397E+02[-0.127E+03, 0.520E+02] d Ewald =-0.4869893E+02 0.112E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 191958 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 299 -------------------------------------------
RANDOM_SEED = 569612804 192600 0
--------------------------------------- Ionic step 300 -------------------------------------------
RANDOM_SEED = 569612804 193242 0
--------------------------------------- Ionic step 301 -------------------------------------------
RANDOM_SEED = 569612804 193884 0
--------------------------------------- Ionic step 302 -------------------------------------------
RANDOM_SEED = 569612804 194526 0
--------------------------------------- Ionic step 303 -------------------------------------------
RANDOM_SEED = 569612804 195168 0
--------------------------------------- Ionic step 304 -------------------------------------------
RANDOM_SEED = 569612804 195810 0
--------------------------------------- Ionic step 305 -------------------------------------------
RANDOM_SEED = 569612804 196452 0
--------------------------------------- Ionic step 306 -------------------------------------------
RANDOM_SEED = 569612804 197094 0
--------------------------------------- Ionic step 307 -------------------------------------------
RANDOM_SEED = 569612804 197736 0
--------------------------------------- Ionic step 308 -------------------------------------------
--------------------------------------------
Iteration 308( 1) number of electron 520.0000094 magnetization
--------------------------------------------
Iteration 308( 2) number of electron 520.0000094 magnetization
--------------------------------------------
Iteration 308( 3) number of electron 520.0000094 magnetization
--------------------------------------------
Iteration 308( 4) number of electron 520.0000011 magnetization
--------------------------------------------
Iteration 308( 5) number of electron 520.0000010 magnetization
--------------------------------------------
Iteration 308( 6) number of electron 520.0000011 magnetization
--------------------------------------------
Iteration 308( 7) number of electron 520.0000011 magnetization
--------------------------------------------
Iteration 308( 8) number of electron 520.0000010 magnetization
--------------------------------------------
Iteration 308( 9) number of electron 520.0000011 magnetization
--------------------------------------------
Iteration 308( 10) number of electron 520.0000010 magnetization
--------------------------------------------
Iteration 308( 11) number of electron 520.0000010 magnetization
--------------------------------------------
Iteration 308( 12) number of electron 520.0000010 magnetization
--------------------------------------------
Iteration 308( 13) number of electron 520.0000010 magnetization
--------------------------------------------
Iteration 308( 14) number of electron 520.0000010 magnetization
--------------------------------------------
Iteration 308( 15) number of electron 520.0000010 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 1.1318916 -20.9058455 -6.1490433 7.6121505 -3.9087074 -4.9451213
in kB 2.1174017 -39.1080491 -11.5028635 14.2398621 -7.3119225 -9.2507163
external PRESSURE = -16.1645037 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.69 kB
total pressure = -8.48 kB
Total+kin. 9.192 -30.624 -3.997 14.580 -7.921 -8.085
energy-cutoff : 400.00
volume of cell : 856.47
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.86974 3.94518 0.25278 0.199152 -1.291717 -0.966927
1.44994 1.48631 1.53063 0.078221 -0.563712 -0.465566
3.62685 3.60579 2.91830 1.179064 -0.331324 -0.271883
1.51993 1.51452 4.14027 0.058019 -0.018706 1.612150
3.83540 3.80002 5.58106 0.075989 0.147216 -0.195704
1.45778 1.55932 6.89451 1.224283 0.967815 -1.418829
3.70413 3.61380 8.28737 -1.050541 1.743884 -0.689623
1.39775 1.58733 9.51017 0.195572 -0.024526 0.964220
4.44613 8.45570 0.11004 0.163745 1.264189 -1.166524
1.79520 5.88279 1.53545 0.265041 1.038263 -0.142723
3.92808 7.99412 2.80597 0.040996 -0.165601 -0.175125
1.79793 6.00484 4.12685 0.192947 -0.646281 -0.263250
4.54888 8.61961 5.49161 0.010928 -1.021550 1.030610
1.84634 5.87288 6.63721 -1.452493 0.453055 2.110231
3.85607 7.95453 8.14969 1.429224 0.727108 0.254229
1.73324 6.07443 9.60482 1.824050 -0.159314 0.827710
8.57410 4.33559 0.26610 -0.282919 -1.521444 -1.559725
5.77283 1.69004 1.47347 1.215468 -0.432010 -1.738205
8.01031 3.64324 2.81555 -1.725335 0.451196 1.818638
5.87097 1.70616 4.36122 -0.229333 -0.224998 -1.345868
8.69093 4.21913 5.48056 -1.789634 -0.162325 0.166402
5.99251 1.76357 6.89336 0.317768 0.694315 -0.832688
8.08488 3.81497 8.15289 -0.581369 -0.307801 0.719301
5.91561 1.60644 9.55020 0.718293 2.407431 3.151427
8.90102 8.72633 0.19845 0.566971 0.420121 0.731451
6.05571 5.93276 1.23913 -1.456621 -0.716293 -0.855457
8.82486 8.60056 2.96014 0.808573 1.666355 -0.631287
6.53742 6.30842 4.08171 1.264114 0.955824 0.814802
9.09726 8.77784 5.58790 0.039754 -0.043229 -0.304174
6.00148 5.86597 6.64682 -0.161551 -0.195036 -0.079321
8.69325 8.38374 8.23088 -1.361714 -0.700959 -1.347196
6.62355 6.45383 9.28130 -1.752429 -1.810410 1.765387
0.56961 0.60838 5.61847 0.092191 1.231677 -1.039390
2.90017 4.50524 1.59133 0.299351 -0.260610 -1.245099
4.43827 2.67812 1.42319 -2.035287 2.045884 0.138213
2.18822 2.11420 0.14800 -0.464505 0.396277 0.861434
0.85409 0.62458 2.88674 0.654522 1.906731 -0.566844
2.95776 4.47879 4.20589 -0.937529 0.980575 0.995247
4.46521 2.76775 4.36167 0.193602 -0.673408 -0.629946
2.39014 2.39434 2.86803 -1.104159 -1.112779 0.191048
0.39714 0.54220 0.19485 0.429764 1.141475 -0.156302
2.79766 4.45013 6.79587 -0.385150 0.200651 -0.625789
4.57651 2.87719 6.93409 -0.223464 -0.298199 0.174772
2.28849 2.34445 5.59099 -0.980669 -1.633355 -1.546865
0.64253 1.02772 8.15065 -0.192534 1.166886 2.073551
2.74853 4.51895 9.71519 0.043141 0.079954 0.747734
4.58015 2.99796 9.53380 0.851845 -1.416218 1.605864
2.39108 2.43770 8.29156 0.330755 0.193140 -0.888087
0.78502 5.12329 5.42216 0.865503 0.272694 -0.519208
2.66994 0.18811 1.50745 1.440321 -1.987575 0.040583
5.00712 7.45245 1.35490 -1.230219 0.355716 2.067648
2.60001 6.66197 0.21136 -0.667238 -0.389349 -0.238274
0.96015 5.24452 2.87786 0.125933 0.827564 -0.485252
3.40260 8.96809 4.19143 1.270253 1.670563 0.833573
5.03543 7.52955 4.21786 0.890511 -0.113291 -1.625218
2.74831 6.78750 2.80903 1.036495 0.081942 -0.099001
0.77186 5.13318 0.33005 -0.323367 0.491714 -0.916181
2.67017 0.15660 6.84308 0.063496 0.200676 0.572999
4.93428 7.43856 6.84882 -0.334945 0.194231 -0.135310
2.67635 6.59654 5.43132 0.094615 0.555361 0.214099
0.93152 5.17512 8.19002 0.674245 0.872701 0.127781
3.43897 9.03724 9.43889 0.122681 0.135216 0.559002
5.05699 7.45594 9.52674 -0.397119 0.091591 -1.507724
2.64526 6.86109 8.21950 -1.086754 -1.658200 -0.868719
5.02335 0.75592 5.60464 -1.209696 -0.657928 0.260540
7.44721 4.72997 1.46351 -0.521332 0.023000 0.498898
9.12613 3.30005 1.64003 0.693980 -1.903549 -0.600221
6.56230 2.41083 0.18566 0.051642 -0.106395 -0.521817
5.11821 0.85931 2.87588 0.348948 -3.487309 0.670262
7.61507 4.82305 4.09079 -0.245503 -0.120580 0.351578
9.05552 3.09335 4.20726 0.213142 -0.205616 0.028249
6.55789 2.56668 2.89080 2.534683 1.272537 -0.065577
4.88201 0.65287 0.04364 -0.841909 -0.077619 -0.131149
7.59384 4.74565 6.73446 -0.902237 0.280688 0.483527
9.21473 3.29214 6.89891 0.023848 -0.352932 -0.067446
6.67135 2.53412 5.53943 0.219178 -0.140539 0.690998
5.23765 0.79616 8.21185 -0.159413 -0.409484 -1.740865
7.71362 4.94381 9.43316 -0.443572 1.026104 0.839936
9.13806 3.30006 9.73245 -0.139388 -0.565344 -1.668488
6.80286 2.66621 8.24859 -0.028977 -0.519317 -0.729538
5.07940 4.97098 5.66882 0.122830 0.266538 -0.916914
7.63417 9.19441 1.26366 0.939437 -1.220860 -0.124289
9.58759 7.76058 1.54854 -1.291001 0.599208 0.286048
6.97201 6.76081 0.21296 1.224835 0.369772 -1.984549
5.78367 5.84974 2.79362 -0.232082 -0.499581 -0.095904
7.85815 9.18049 4.43570 0.875449 0.767920 -0.129761
0.76658 7.48760 4.09868 0.843038 0.928655 2.004203
7.80733 7.26824 3.13127 -3.100371 -2.552658 -1.600124
5.13090 5.02738 0.25139 -0.273243 -0.039889 0.270649
7.25117 0.48291 6.83665 -0.282686 -0.148926 1.461945
9.40335 7.52061 6.64530 0.387674 -1.370797 0.166059
6.84805 6.78160 5.59896 1.274372 0.138373 -0.774489
5.77614 5.52977 8.18279 1.810796 0.817882 1.004607
7.31832 0.51982 9.49302 -0.462460 -0.535461 0.861456
9.42303 7.55080 9.67875 -0.704636 -0.132093 1.745725
7.32784 7.42863 8.24181 0.667838 1.146378 -0.888384
8.16941 6.76047 2.32986 -0.458250 -0.169551 0.929946
1.38003 4.34106 8.47796 0.044883 -0.551121 -0.572705
7.98684 1.05028 2.68779 -0.117610 -0.466180 0.175602
0.94614 8.48678 8.08458 2.190324 0.179413 -0.266306
4.81697 4.38408 2.87912 -0.210371 -0.452925 -0.172433
4.19968 4.99401 8.34063 -0.401701 -1.436626 -0.456468
6.43439 8.89875 2.73078 -1.167241 1.735205 0.311948
6.42685 8.80826 7.97205 -0.406615 0.399723 0.852636
-----------------------------------------------------------------------------------
total drift: 0.007118 -0.022117 0.014208
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -739.9714444720 eV
energy without entropy= -739.9965335298 energy(sigma->0) = -739.97980749
d Force = 0.2914217E+00[-0.116E+02, 0.122E+02] d Energy = 0.3199930E+00-0.286E-01
d Force = 0.5183185E+02[-0.350E+02, 0.139E+03] d Ewald = 0.5565220E+02-0.382E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 198378 0
maximum distance moved by ions : 0.99E-02
--------------------------------------- Ionic step 309 -------------------------------------------
RANDOM_SEED = 569612804 199020 0
--------------------------------------- Ionic step 310 -------------------------------------------
RANDOM_SEED = 569612804 199662 0
--------------------------------------- Ionic step 311 -------------------------------------------
RANDOM_SEED = 569612804 200304 0
--------------------------------------- Ionic step 312 -------------------------------------------
--------------------------------------------
Iteration 312( 1) number of electron 520.0000010 magnetization
--------------------------------------------
Iteration 312( 2) number of electron 520.0000010 magnetization
--------------------------------------------
Iteration 312( 3) number of electron 520.0000010 magnetization
--------------------------------------------
Iteration 312( 4) number of electron 519.9999909 magnetization
--------------------------------------------
Iteration 312( 5) number of electron 519.9999907 magnetization
--------------------------------------------
Iteration 312( 6) number of electron 519.9999904 magnetization
--------------------------------------------
Iteration 312( 7) number of electron 519.9999905 magnetization
--------------------------------------------
Iteration 312( 8) number of electron 519.9999905 magnetization
--------------------------------------------
Iteration 312( 9) number of electron 519.9999905 magnetization
--------------------------------------------
Iteration 312( 10) number of electron 519.9999905 magnetization
--------------------------------------------
Iteration 312( 11) number of electron 519.9999905 magnetization
--------------------------------------------
Iteration 312( 12) number of electron 519.9999905 magnetization
--------------------------------------------
Iteration 312( 13) number of electron 519.9999905 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 4.2301168 -12.0176321 2.4229101 11.6977992 -0.5533416 -5.3276550
in kB 7.9179814 -22.4947426 4.5352312 21.8960758 -1.0357512 -9.9723662
external PRESSURE = -3.3471767 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.82 kB
total pressure = 3.48 kB
Total+kin. 15.304 -15.394 10.523 22.144 -1.516 -9.785
energy-cutoff : 400.00
volume of cell : 855.95
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.88333 3.97251 0.29638 0.227425 -1.570377 -2.776502
1.49598 1.51726 1.53888 -1.204343 -1.909322 0.841390
3.60132 3.60111 2.90225 0.767451 0.009283 0.817957
1.50609 1.55186 4.13266 0.247218 0.613722 3.153868
3.85805 3.80054 5.59615 -0.458044 -0.060215 -0.850900
1.44089 1.55758 6.89208 1.701471 1.134645 -2.299708
3.75074 3.64226 8.26315 -2.231681 -1.141730 0.493023
1.38597 1.59548 9.52508 1.207728 -0.092940 1.532618
4.47289 8.46302 0.09333 -1.082550 0.045023 -0.342604
1.76032 5.90318 1.49202 0.208640 0.852567 2.284115
3.94303 8.00344 2.82010 -1.083981 -1.505198 -0.707180
1.80573 6.02687 4.13003 0.388684 -1.474512 -0.088263
4.55202 8.64503 5.47475 -0.995053 -1.558708 1.575474
1.84356 5.88673 6.70708 -0.539530 0.986378 -0.503787
3.87609 7.95195 8.14519 -0.180064 -0.204630 -0.734314
1.71786 6.05646 9.61904 2.096040 0.372958 1.017695
8.53150 4.30138 0.24324 0.289371 -0.061514 0.103201
5.75902 1.72532 1.45322 1.352215 -1.401157 -0.479605
7.99323 3.62649 2.84937 0.127902 0.457536 0.896156
5.86915 1.66494 4.36715 -0.033198 1.011258 -1.640849
8.67868 4.20181 5.48561 -1.191193 0.510189 -1.073289
6.00575 1.73849 6.88650 0.132540 -0.001162 0.767427
8.13322 3.78336 8.21904 -2.207599 -0.281391 -1.474002
5.91762 1.67252 9.58993 0.702388 0.240640 0.485800
8.89312 8.71846 0.21593 1.358283 0.510383 -0.295418
6.07531 5.91631 1.26253 -2.582161 -0.944623 -0.877973
8.83450 8.54444 2.99984 0.783998 0.852465 -1.282103
6.56016 6.30226 4.09441 0.043053 -0.173667 0.232871
9.12221 8.76828 5.58759 0.102718 -0.386009 1.060989
6.04249 5.86607 6.66045 -0.790656 -1.361978 -2.164853
8.72857 8.37134 8.21591 -1.091443 0.603492 -0.575259
6.54028 6.43561 9.30596 1.533361 1.384335 1.466251
0.50015 0.65938 5.62429 0.741866 0.512753 -0.665572
2.93627 4.52013 1.51071 -1.303269 0.121439 1.316098
4.33819 2.65126 1.43825 0.104384 0.995346 -0.795006
2.15203 2.13101 0.16455 0.356013 0.624884 -0.472712
0.86429 0.70534 2.94420 -0.955825 -0.034358 -2.945876
2.95991 4.44971 4.26020 -0.781958 0.771309 -0.535128
4.45491 2.75467 4.34577 0.690918 -0.847168 -0.467543
2.38614 2.35982 2.84972 -0.065541 0.385891 0.254382
0.39218 0.55476 0.21462 0.979105 1.391266 -0.641418
2.80719 4.42450 6.82327 -0.909391 0.937763 -0.724534
4.53264 2.87640 6.94533 1.107832 -0.963449 -0.438854
2.24461 2.29310 5.57395 -0.237358 -0.799327 -1.660137
0.69027 1.08468 8.18727 -2.445344 -0.390572 1.021991
2.75957 4.57289 9.74430 0.514977 -0.842510 -0.017301
4.67505 2.96031 9.53725 -1.408064 0.078423 0.925740
2.41887 2.43090 8.24586 0.366643 0.795641 0.602548
0.77358 5.11300 5.32556 1.318558 0.609438 1.040106
2.69145 0.12632 1.49917 -0.066420 0.264688 0.044108
4.93454 7.43524 1.37471 0.497540 -0.692483 1.598966
2.57060 6.67957 0.25793 -0.432695 -0.230815 -1.735423
0.96346 5.25783 2.88415 0.583375 0.692438 -1.250957
3.39060 8.98308 4.17452 2.502223 0.602842 1.201613
5.08597 7.48855 4.24340 0.168405 1.086164 -1.664610
2.77261 6.73422 2.80981 1.328361 1.018234 0.245124
0.74157 5.15079 0.34315 -1.272999 -0.839030 -1.561794
2.63985 0.20530 6.83067 0.861225 -0.943494 0.489129
4.89553 7.43341 6.85670 0.361824 0.270172 -0.721803
2.71148 6.61703 5.42820 -1.006127 -0.291714 1.229938
0.90443 5.24943 8.16215 0.541932 -0.997618 0.512362
3.46748 8.95899 9.40605 -0.952699 2.058033 1.763551
5.04108 7.47417 9.49147 0.774974 -1.350611 -1.071031
2.58564 6.83342 8.19162 0.858252 -0.569269 -0.640317
5.01732 0.77961 5.58421 -1.110599 -1.403236 0.524857
7.41703 4.74781 1.46032 0.948233 -1.248717 0.258036
9.16987 3.24719 1.67844 -1.204910 -0.209867 -1.092676
6.58158 2.43160 0.19454 -0.171196 0.393478 0.477292
5.06762 0.86334 2.84620 0.843756 -2.405713 1.182327
7.60869 4.79455 4.05834 -0.017558 -0.220991 1.019469
9.06686 3.01927 4.24861 -0.857778 1.315083 -0.307257
6.60197 2.63380 2.89955 0.564245 -0.917611 -0.343518
4.96621 0.62312 10.71668 0.257076 2.142120 -0.089213
7.60466 4.76752 6.68093 -1.479418 -0.347022 2.183175
9.18592 3.30946 6.84224 0.679373 -1.353216 2.178881
6.66786 2.48472 5.56662 0.306648 0.393693 -0.090557
5.28586 0.77051 8.19245 -1.098609 1.019669 -0.329830
7.69861 4.96542 9.40800 -0.117790 0.433138 1.544151
9.10516 3.31018 9.68631 0.355785 -0.728819 -1.111008
6.75415 2.63466 8.28250 1.478604 0.912446 -1.431717
5.07810 4.94374 5.63780 1.602472 1.664722 0.445102
7.68093 9.17364 1.22573 -1.359561 -0.274267 0.481500
9.59777 7.80059 1.59287 -1.057722 -0.360465 0.087824
6.96063 6.75070 0.23595 0.988601 0.753971 -2.326960
5.76163 5.78071 2.79926 0.320289 0.463280 1.197993
7.92030 9.19202 4.43233 -0.329916 0.549910 0.127956
0.77665 7.49052 4.12055 0.639640 0.747028 1.932340
7.77675 7.18986 3.16402 -2.404006 -0.707632 -1.381893
5.15903 5.00814 0.24619 0.133934 0.359501 0.058453
7.29299 0.47438 6.87604 -0.044590 -0.349014 0.428231
9.42608 7.46873 6.68596 0.174127 -0.010508 -0.500531
6.91711 6.72409 5.62663 0.869939 1.263960 -1.702769
5.84049 5.58222 8.17246 -0.328568 -0.843940 0.662104
7.34628 0.58494 9.50507 0.004579 -1.281645 0.570243
9.43298 7.52401 9.69812 -1.084223 0.238756 2.168387
7.40008 7.47307 8.26695 -2.799780 -1.815573 0.909074
7.82535 6.81648 2.24732 0.450360 -0.210004 0.408059
1.25025 4.33794 8.37104 0.313903 0.002424 -0.481997
7.91285 0.91519 2.61096 0.551446 0.762530 0.377677
0.99682 8.42418 8.19643 2.630117 0.866563 -0.569957
4.80525 4.34254 2.79175 -0.247502 -0.369832 0.113486
4.17746 4.94518 8.33239 0.888861 0.587754 -0.168120
6.20267 8.84430 2.79709 -0.148029 1.481083 -0.184458
6.39718 8.76197 8.16115 0.430921 -0.190500 -0.000466
-----------------------------------------------------------------------------------
total drift: -0.009138 -0.017419 0.021552
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -739.4638624819 eV
energy without entropy= -739.4819631653 energy(sigma->0) = -739.46989604
d Force =-0.5260634E+00[-0.529E+01, 0.424E+01] d Energy =-0.5075820E+00-0.185E-01
d Force =-0.2284814E+02[-0.589E+02, 0.132E+02] d Ewald =-0.1694206E+02-0.591E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 200946 0
maximum distance moved by ions : 0.86E-02
--------------------------------------- Ionic step 313 -------------------------------------------
RANDOM_SEED = 569612804 201588 0
--------------------------------------- Ionic step 314 -------------------------------------------
RANDOM_SEED = 569612804 202230 0
--------------------------------------- Ionic step 315 -------------------------------------------
RANDOM_SEED = 569612804 202872 0
--------------------------------------- Ionic step 316 -------------------------------------------
RANDOM_SEED = 569612804 203514 0
--------------------------------------- Ionic step 317 -------------------------------------------
--------------------------------------------
Iteration 317( 1) number of electron 519.9999905 magnetization
--------------------------------------------
Iteration 317( 2) number of electron 519.9999905 magnetization
--------------------------------------------
Iteration 317( 3) number of electron 519.9999905 magnetization
--------------------------------------------
Iteration 317( 4) number of electron 519.9999662 magnetization
--------------------------------------------
Iteration 317( 5) number of electron 519.9999663 magnetization
--------------------------------------------
Iteration 317( 6) number of electron 519.9999664 magnetization
--------------------------------------------
Iteration 317( 7) number of electron 519.9999664 magnetization
--------------------------------------------
Iteration 317( 8) number of electron 519.9999663 magnetization
--------------------------------------------
Iteration 317( 9) number of electron 519.9999663 magnetization
--------------------------------------------
Iteration 317( 10) number of electron 519.9999663 magnetization
--------------------------------------------
Iteration 317( 11) number of electron 519.9999663 magnetization
--------------------------------------------
Iteration 317( 12) number of electron 519.9999663 magnetization
--------------------------------------------
Iteration 317( 13) number of electron 519.9999663 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 1.8963041 -5.4584953 2.7617327 11.3510427 4.3378919 -2.8336357
in kB 3.5535919 -10.2289840 5.1753675 21.2713626 8.1290215 -5.3101107
external PRESSURE = -0.5000082 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.17 kB
total pressure = 6.67 kB
Total+kin. 11.502 -4.329 12.843 21.347 8.485 -6.572
energy-cutoff : 400.00
volume of cell : 854.97
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.87857 3.95463 0.29625 -0.280350 -1.388350 -2.849552
1.53245 1.51062 1.56148 -1.206596 -0.662402 0.789017
3.58021 3.61964 2.91164 0.608843 -0.655618 0.105566
1.48334 1.62221 4.20845 -1.001072 -2.311164 -2.071756
3.84891 3.82669 5.60525 0.720665 -0.820207 -0.972534
1.46256 1.55056 6.85202 -0.432307 1.062348 1.541108
3.76533 3.61756 8.24830 -1.868747 -1.788643 0.383169
1.41749 1.59182 9.57308 0.839327 0.466540 0.420386
4.46379 8.48692 0.12390 0.049204 -0.909582 -0.823727
1.75359 5.91664 1.49746 0.008332 0.102009 1.010952
3.95795 7.97433 2.81584 -0.168394 -0.895195 1.312157
1.82250 5.98459 4.11859 0.833659 -0.257941 1.798254
4.55540 8.60982 5.49689 -0.256265 -1.461065 -0.124150
1.81032 5.92334 6.79476 0.186038 1.514128 -3.235583
3.88883 7.93796 8.10170 0.360169 0.302500 0.712381
1.72271 6.05608 9.64745 0.958336 -0.615666 0.391573
8.47309 4.27551 0.24460 1.200856 -0.773674 -0.939829
5.77829 1.73979 1.43798 -0.341405 -1.607297 0.877159
7.97535 3.62163 2.87029 1.683599 -0.141346 0.024552
5.87019 1.63804 4.32968 -0.598665 0.660851 -0.109336
8.61152 4.23300 5.46731 0.933195 -0.145259 1.036171
6.02223 1.72893 6.87499 -0.918094 -0.507874 1.514204
8.09626 3.76983 8.28279 -0.536279 -0.667045 -3.040264
5.93586 1.73834 9.62889 1.044909 -1.275363 -1.370212
8.94437 8.73715 0.25251 0.608912 0.474237 -1.167097
6.04857 5.89069 1.27327 -1.415558 0.191937 -0.626867
8.84897 8.50368 3.02735 0.139166 0.923587 0.519762
6.58577 6.30045 4.10781 -1.481963 -0.009412 0.450115
9.13033 8.74988 5.62831 0.254180 0.185505 1.214263
6.05148 5.82065 6.61265 1.046537 0.488013 0.607753
8.77243 8.37251 8.21838 -1.460376 -0.345541 0.900374
6.49284 6.43498 9.35277 2.049747 1.519339 -0.701353
0.51014 0.72818 5.57742 -0.111887 -1.437636 0.318552
2.91705 4.56865 1.46377 -0.823349 -0.162301 2.119742
4.25457 2.63537 1.37635 1.721718 0.265818 -0.099169
2.16072 2.19700 0.18836 0.225984 -0.027499 -0.360637
0.82439 0.78448 2.89578 1.595536 -0.176354 -0.191978
2.95035 4.45200 4.28946 -0.406701 0.847035 -1.173376
4.46345 2.74821 4.28102 0.239895 -0.248907 0.681410
2.35690 2.41705 2.84542 0.178839 0.265371 0.705295
0.42770 0.61578 0.15372 0.489921 0.203451 0.816098
2.79937 4.42805 6.82020 -0.547147 0.984382 -0.370248
4.51834 2.80825 6.90712 0.684760 0.326127 -0.438897
2.18369 2.26761 5.51573 2.143230 1.095182 0.441564
0.64517 1.18014 8.26475 -0.493505 -1.210326 -2.554409
2.74517 4.56093 9.73959 1.212710 -0.654242 -0.389191
4.71875 2.91592 9.54378 -2.397142 1.127152 0.434005
2.48007 2.44608 8.19162 -0.384158 -0.204335 1.283123
0.77413 5.19051 5.29010 -0.502347 -1.703930 1.629950
3.55500 9.02625 1.52455 -1.378113 2.131855 -0.855898
4.89435 7.39355 1.42322 1.640651 -1.010077 -0.347086
2.51819 6.68957 0.24025 -0.036469 0.096741 -0.983966
1.00564 5.27529 2.85533 -0.339156 0.330419 -0.688001
3.48652 9.00817 4.17528 0.119356 1.191210 0.548042
5.09000 7.52639 4.21220 1.070692 -0.298361 -1.009273
2.83268 6.71094 2.81324 -0.020370 0.722677 0.497246
0.65063 5.13074 0.31183 0.649161 0.236207 -0.317512
2.69984 0.20381 6.81724 -0.762818 -0.190345 1.340433
4.91377 7.43375 6.79305 0.151929 -0.479931 0.196161
2.67640 6.61749 5.46605 -0.580994 -0.251388 1.014034
0.92508 5.26377 8.15325 -0.284681 -0.372519 0.523141
3.44977 8.95121 9.48827 -0.613626 1.357132 -0.087177
5.04645 7.45641 9.45750 -0.430961 -0.508769 -0.108158
2.60978 6.78571 8.17136 1.371428 0.307359 0.038324
5.01632 0.73107 5.58949 -0.226370 -0.352401 0.172521
7.37073 4.69649 1.44136 0.586249 -0.576554 1.301311
9.15651 3.19737 1.72967 -1.695155 0.796420 -1.854096
6.58760 2.50197 0.23659 0.264451 0.003949 -0.156581
4.98058 0.81951 2.85864 3.126346 -1.878156 -0.285727
7.63539 4.76538 4.08229 -0.777622 0.385239 0.589312
9.05658 2.98601 4.26432 -1.664211 2.660345 -0.070822
6.66413 2.61106 2.90109 -1.234800 -1.860372 -0.317732
4.95471 0.53320 0.05680 -0.212894 2.121041 0.115991
7.52612 4.72909 6.71932 0.329939 -0.590523 0.585700
9.18959 3.25028 6.85483 -0.594764 1.127084 0.995166
6.61230 2.48797 5.57489 0.959912 0.434528 -1.271831
5.27318 0.79078 8.21563 -0.098412 1.073385 -0.214383
7.70376 4.95483 9.41727 -0.658123 0.682310 1.955162
9.08220 3.29156 9.63235 0.592665 -0.075391 1.317879
6.80044 2.65042 8.22715 0.261616 0.058062 -0.067410
5.11230 4.96296 5.64322 -0.243229 0.053342 -0.797316
7.69605 9.17410 1.25541 -0.816278 0.260421 1.188254
9.56980 7.80881 1.65394 0.019283 -0.943407 -0.761488
6.99015 6.75188 0.17752 -0.703901 -0.250745 1.409889
5.71971 5.77548 2.84989 0.844694 -0.237036 -0.057262
7.95316 9.21468 4.47959 -0.945500 0.147267 -0.459503
0.77730 7.50384 4.22856 0.185816 0.119962 -0.772146
7.71432 7.10400 3.15523 0.280455 2.361183 1.241738
5.17778 4.97135 0.24995 -0.275956 0.453057 -0.331493
7.29925 0.45345 6.93111 0.450712 -0.052307 -0.459730
9.41147 7.43053 6.76725 -0.200913 0.583681 -1.261534
6.99793 6.74105 5.62689 -0.133446 0.257455 -1.416489
5.91588 5.57657 8.16496 -1.457802 -0.747019 -0.520706
7.35781 0.57952 9.54177 0.175393 -0.674692 0.511506
9.40922 7.49057 9.74959 -0.546336 1.249729 1.170855
7.35067 7.47146 8.31550 -0.310930 0.073532 0.418243
7.72988 6.91366 2.24610 0.190186 -1.168619 -2.737663
1.42815 4.44175 8.13804 0.209898 -1.851604 0.400870
8.09163 0.91719 2.75395 -0.693705 0.273813 -0.302295
1.12135 8.37246 8.09979 1.025637 0.721756 0.124502
4.83548 4.23660 2.72051 -0.173567 0.222999 0.083463
4.32481 4.86361 8.32572 0.521068 0.696860 -0.101412
6.29693 8.84772 2.66505 -1.015314 1.909789 0.394848
6.57689 8.83906 8.21673 -0.296423 -0.686153 0.084260
-----------------------------------------------------------------------------------
total drift: -0.009345 -0.014220 0.032650
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -739.9367012874 eV
energy without entropy= -739.9607867177 energy(sigma->0) = -739.94472976
d Force = 0.4764487E+00[-0.502E+01, 0.597E+01] d Energy = 0.4728388E+00 0.361E-02
d Force = 0.6519217E+01[-0.304E+02, 0.434E+02] d Ewald = 0.1755405E+02-0.110E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 204156 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 318 -------------------------------------------
RANDOM_SEED = 569612804 204798 0
--------------------------------------- Ionic step 319 -------------------------------------------
RANDOM_SEED = 569612804 205440 0
--------------------------------------- Ionic step 320 -------------------------------------------
RANDOM_SEED = 569612804 206082 0
--------------------------------------- Ionic step 321 -------------------------------------------
RANDOM_SEED = 569612804 206724 0
--------------------------------------- Ionic step 322 -------------------------------------------
RANDOM_SEED = 569612804 207366 0
--------------------------------------- Ionic step 323 -------------------------------------------
RANDOM_SEED = 569612804 208008 0
--------------------------------------- Ionic step 324 -------------------------------------------
RANDOM_SEED = 569612804 208650 0
--------------------------------------- Ionic step 325 -------------------------------------------
RANDOM_SEED = 569612804 209292 0
--------------------------------------- Ionic step 326 -------------------------------------------
RANDOM_SEED = 569612804 209934 0
--------------------------------------- Ionic step 327 -------------------------------------------
--------------------------------------------
Iteration 327( 1) number of electron 519.9999663 magnetization
--------------------------------------------
Iteration 327( 2) number of electron 519.9999663 magnetization
--------------------------------------------
Iteration 327( 3) number of electron 519.9999663 magnetization
--------------------------------------------
Iteration 327( 4) number of electron 520.0000037 magnetization
--------------------------------------------
Iteration 327( 5) number of electron 520.0000037 magnetization
--------------------------------------------
Iteration 327( 6) number of electron 520.0000037 magnetization
--------------------------------------------
Iteration 327( 7) number of electron 520.0000037 magnetization
--------------------------------------------
Iteration 327( 8) number of electron 520.0000037 magnetization
--------------------------------------------
Iteration 327( 9) number of electron 520.0000037 magnetization
--------------------------------------------
Iteration 327( 10) number of electron 520.0000037 magnetization
--------------------------------------------
Iteration 327( 11) number of electron 520.0000037 magnetization
--------------------------------------------
Iteration 327( 12) number of electron 520.0000037 magnetization
--------------------------------------------
Iteration 327( 13) number of electron 520.0000037 magnetization
--------------------------------------------
Iteration 327( 14) number of electron 520.0000037 magnetization
--------------------------------------------
Iteration 327( 15) number of electron 520.0000037 magnetization
--------------------------------------------
Iteration 327( 16) number of electron 520.0000037 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 0.2280863 -1.7198588 1.1621673 15.9762943 1.4173461 -5.6016186
in kB 0.4282644 -3.2292790 2.1821340 29.9977600 2.6612684 -10.5178339
external PRESSURE = -0.2062935 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.15 kB
total pressure = 6.94 kB
Total+kin. 8.445 3.235 9.141 29.101 3.192 -10.954
energy-cutoff : 400.00
volume of cell : 853.29
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.83573 3.86234 0.20750 -0.923946 -0.099230 -0.768277
1.51867 1.57055 1.61476 0.160583 0.746571 -1.460138
3.58504 3.65533 2.86194 2.021079 0.067841 -0.785481
1.34865 1.58463 4.17492 3.187216 1.479477 2.872762
3.87890 3.80157 5.57390 -1.286784 0.145395 -0.657976
1.52620 1.54049 6.86282 -0.132540 2.051578 0.190018
3.69558 3.53816 8.20494 -0.297975 2.181823 0.598454
1.48864 1.60373 9.60639 -0.679224 0.308098 -1.129381
4.48847 8.44567 0.14245 -0.083949 0.416744 0.101288
1.77079 5.94469 1.48593 -0.303421 -0.290861 1.283632
3.94121 7.92604 2.89331 -0.004848 1.308441 -1.140949
1.85684 5.90099 4.21146 -0.956898 0.014312 -1.189981
4.57301 8.53792 5.51404 -0.240338 0.503905 -0.781726
1.79317 6.03291 6.76156 0.157744 -2.097117 1.600236
3.91482 7.97184 8.10395 0.895087 -0.092188 1.704488
1.75441 6.02828 9.64781 0.976037 -1.129611 -0.267881
8.45874 4.30782 0.22950 1.462033 -1.355328 1.737419
5.80534 1.70440 1.49809 -0.210647 -0.525550 -0.865025
7.94234 3.65065 2.91653 -0.066889 -0.063581 -1.782213
5.85370 1.69369 4.34023 -0.247971 -0.849496 -0.771309
8.61140 4.24562 5.50490 -0.795800 0.081305 0.842491
5.98100 1.75316 6.89530 -0.459791 -0.213270 -0.711294
8.03724 3.71302 8.22116 1.321265 0.966642 0.111723
5.96257 1.78472 9.65423 -1.131162 -0.136239 0.116784
9.03940 8.77366 0.21414 -0.197901 0.156507 3.722535
5.94173 5.86051 1.29669 -1.006220 -0.538765 -1.594370
8.82080 8.44908 3.07408 1.390510 1.211538 -0.701846
6.56618 6.34174 4.07133 0.420369 0.829763 1.351199
9.11669 8.76718 5.70601 -0.039317 -0.958089 -0.556386
6.09168 5.80589 6.59748 -0.898134 -0.863486 1.042553
8.71741 8.42271 8.35339 1.400600 -1.511784 -0.391347
6.58653 6.44230 9.33838 -0.002413 0.534461 1.720601
0.53788 0.72547 5.56866 0.177647 0.230062 0.194982
2.94544 4.62500 1.55591 -0.387483 -0.478093 -1.103268
4.26106 2.67518 1.33946 2.011906 -1.026349 1.342056
2.19609 2.24849 0.25065 0.181351 0.801974 -1.000047
0.94442 0.77880 2.89730 -1.488916 -1.682287 -1.015736
2.98513 4.52798 4.21765 -0.012585 0.562689 0.613115
4.49506 2.79197 4.20233 0.073030 -0.790718 2.015263
2.31808 2.55702 2.87856 -1.214831 -1.413584 0.302446
0.48708 0.76495 0.21744 -1.391990 -2.135716 -0.004482
2.78834 4.55637 6.76563 0.668635 -1.469482 -0.549588
4.53061 2.77962 6.86800 -0.165514 0.063519 -0.180453
2.28515 2.34608 5.53185 -1.295331 -0.812347 -0.465102
0.64041 1.20103 8.17596 -0.677539 -1.325180 1.457739
2.85293 4.53981 9.65032 -0.382477 -0.027546 0.921529
4.59552 2.92802 9.52968 0.333395 -0.726509 1.023061
2.43448 2.40321 8.24763 0.583147 0.867772 -0.073274
0.77162 5.09085 5.40597 0.656299 0.428344 -0.558336
2.73803 0.13798 1.54346 -0.175991 0.021102 0.160217
4.89319 7.31493 1.43182 -0.427952 0.773756 -0.177678
2.51358 6.70114 0.18471 1.047101 0.168872 0.135112
0.94511 5.29794 2.80593 0.223980 0.593509 1.503872
2.68814 0.18721 4.27208 0.662792 -1.052617 0.073909
5.15929 7.60424 4.07886 0.285294 -0.311372 1.640815
2.82367 6.69140 2.93584 0.108088 1.297864 -0.416409
0.70030 5.15766 0.27155 -0.030496 -1.430040 0.002456
2.70222 0.22797 6.91144 0.361348 -0.743015 -0.202603
4.96152 7.41087 6.72960 -0.833747 -0.076135 1.131439
2.58351 6.70194 5.53312 1.302010 0.264557 -1.247164
1.05089 5.20634 8.23506 -0.915238 -0.174329 -0.160680
2.58489 0.15442 9.57632 1.148844 -0.935405 -0.868631
5.01729 7.42188 9.47441 -0.556999 1.235740 -0.341428
2.77832 6.77641 8.17303 -1.421450 -0.016421 0.026777
5.03445 0.68671 5.64475 0.305780 0.810369 -0.001145
7.34456 4.62141 1.52086 0.103991 0.984114 0.155944
9.01789 3.15486 1.68432 0.337825 0.320175 -0.455638
6.64912 2.53843 0.20444 -0.983064 -0.834220 0.820400
5.03153 0.75698 2.87809 1.837315 -0.573602 0.168998
7.56008 4.87795 4.08493 0.434227 -1.243731 1.107368
8.95459 3.13784 4.21854 1.017800 -0.608055 1.228120
6.73644 2.39290 2.94013 -0.481617 1.637100 -0.351944
4.96116 0.64644 0.11479 -0.529173 0.288663 -0.277996
7.46810 4.64126 6.75548 -0.262610 0.961439 0.264648
9.16083 3.33474 6.90960 0.620318 -0.589797 0.119355
6.65717 2.53287 5.54022 -0.303325 -0.635920 1.213442
5.23987 0.90532 8.29464 1.715529 -1.919583 -0.979569
7.66558 4.98820 9.59283 -0.692251 -0.398776 -2.452752
9.10851 3.29551 9.69792 -0.425520 0.412838 -0.998414
6.80388 2.60346 8.24139 0.047856 0.345215 0.230457
5.12129 4.90343 5.65722 0.607665 1.179055 -0.552858
6.88129 0.31516 1.43334 1.551897 -1.045879 -1.560298
9.59178 7.71165 1.60510 -0.706154 1.563394 0.877829
6.90047 6.72291 0.26927 0.115111 0.229986 -0.798191
5.76759 5.81336 2.86964 -1.027725 -1.357725 -1.007623
7.13358 0.35260 4.52491 -0.675917 -0.932096 0.764267
0.76263 7.50502 4.29251 -0.110797 -0.164234 -0.920910
7.73968 7.18793 3.14820 -1.043110 -2.065695 -1.997702
5.06815 4.93691 0.27472 1.022709 0.923376 -0.105801
7.37056 0.45588 7.00815 -0.952968 1.188220 -0.429641
9.39551 7.37216 6.82783 -0.610207 1.743449 -0.685698
6.95905 6.72117 5.59252 0.669679 0.809461 -0.681141
5.90566 5.60222 8.16844 -0.201937 -0.148355 -0.238878
7.31252 0.49995 9.64707 0.059190 1.114865 -0.381863
9.39599 7.49555 9.87454 -0.450835 0.818385 -0.790067
7.31518 7.53446 8.32526 -0.041228 0.108540 0.355612
8.06001 6.50930 2.41447 -0.075756 1.116796 1.284106
1.35019 4.24912 8.26103 -0.014595 0.714067 -0.054753
8.09109 0.88630 2.89636 0.799739 0.391521 -0.602493
1.11575 8.28773 8.21043 0.600111 0.702567 -0.051446
4.93787 4.17311 2.66906 -0.816942 0.202980 0.276487
4.37724 4.77095 8.21684 0.116899 -0.471313 -0.382330
6.43708 8.84296 2.71341 -1.144782 1.290438 0.147010
6.70447 8.92676 8.27321 -2.295286 0.178854 0.129338
-----------------------------------------------------------------------------------
total drift: -0.009483 0.009306 0.004747
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.1997024383 eV
energy without entropy= -740.2260794616 energy(sigma->0) = -740.20849478
d Force = 0.1658968E-01[-0.106E+02, 0.106E+02] d Energy = 0.2630012E+00-0.246E+00
d Force =-0.4023867E+01[-0.691E+02, 0.611E+02] d Ewald = 0.1766088E+02-0.217E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 210576 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 328 -------------------------------------------
RANDOM_SEED = 569612804 211218 0
--------------------------------------- Ionic step 329 -------------------------------------------
RANDOM_SEED = 569612804 211860 0
--------------------------------------- Ionic step 330 -------------------------------------------
RANDOM_SEED = 569612804 212502 0
--------------------------------------- Ionic step 331 -------------------------------------------
RANDOM_SEED = 569612804 213144 0
--------------------------------------- Ionic step 332 -------------------------------------------
RANDOM_SEED = 569612804 213786 0
--------------------------------------- Ionic step 333 -------------------------------------------
RANDOM_SEED = 569612804 214428 0
--------------------------------------- Ionic step 334 -------------------------------------------
RANDOM_SEED = 569612804 215070 0
--------------------------------------- Ionic step 335 -------------------------------------------
RANDOM_SEED = 569612804 215712 0
--------------------------------------- Ionic step 336 -------------------------------------------
RANDOM_SEED = 569612804 216354 0
--------------------------------------- Ionic step 337 -------------------------------------------
--------------------------------------------
Iteration 337( 1) number of electron 520.0000037 magnetization
--------------------------------------------
Iteration 337( 2) number of electron 520.0000037 magnetization
--------------------------------------------
Iteration 337( 3) number of electron 520.0000037 magnetization
--------------------------------------------
Iteration 337( 4) number of electron 520.0000056 magnetization
--------------------------------------------
Iteration 337( 5) number of electron 520.0000056 magnetization
--------------------------------------------
Iteration 337( 6) number of electron 520.0000057 magnetization
--------------------------------------------
Iteration 337( 7) number of electron 520.0000057 magnetization
--------------------------------------------
Iteration 337( 8) number of electron 520.0000057 magnetization
--------------------------------------------
Iteration 337( 9) number of electron 520.0000057 magnetization
--------------------------------------------
Iteration 337( 10) number of electron 520.0000057 magnetization
--------------------------------------------
Iteration 337( 11) number of electron 520.0000057 magnetization
--------------------------------------------
Iteration 337( 12) number of electron 520.0000057 magnetization
--------------------------------------------
Iteration 337( 13) number of electron 520.0000057 magnetization
--------------------------------------------
Iteration 337( 14) number of electron 520.0000057 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -4.3791170 -11.8359887 -4.0255422 3.5810237 1.3027363 -7.9345104
in kB -8.2109191 -22.1926805 -7.5479603 6.7144804 2.4426528 -14.8773422
external PRESSURE = -12.6505200 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.92 kB
total pressure = -5.73 kB
Total+kin. -1.506 -15.400 -0.276 6.796 1.966 -14.558
energy-cutoff : 400.00
volume of cell : 854.49
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.82368 3.76665 0.19756 0.372819 1.064754 1.913413
1.48898 1.53530 1.58093 -0.414143 -0.337395 0.970485
3.67270 3.62728 2.86417 0.180048 0.240462 0.001884
1.39002 1.62853 4.25988 0.268337 -1.953616 -1.310474
3.83299 3.83956 5.57180 1.941822 -0.631163 0.335071
1.50071 1.63377 6.92754 -0.060418 -1.325963 -0.525890
3.60275 3.69456 8.26604 1.660540 -1.303999 -1.030101
1.43225 1.65814 9.56592 1.245841 -0.167588 1.452200
4.47725 8.49163 0.14470 -0.915200 0.699366 -1.040430
1.75394 6.00501 1.55158 1.283703 -0.000933 -0.451525
3.89113 8.01343 2.86510 0.116283 -0.032548 1.014238
1.79774 5.82419 4.20672 1.840874 2.555245 0.770957
4.62716 8.54431 5.57262 -0.469924 0.104461 0.461508
1.81360 6.07276 6.76356 0.410793 0.025282 0.507191
3.99198 8.00216 8.19994 -2.298190 0.414604 -1.224925
1.81160 5.96529 9.66209 0.565395 1.590766 0.437686
8.52738 4.29963 0.25045 -0.236352 -0.400854 -0.978146
5.88814 1.67247 1.49154 0.045518 -0.618230 -0.176627
7.99370 3.67194 2.84004 0.153849 0.593252 0.876665
5.91179 1.69002 4.31932 0.981737 -0.116609 2.112009
8.55956 4.26200 5.53519 0.712303 -0.458736 -0.336733
6.01039 1.71918 6.91496 -0.382795 0.990065 -0.990191
8.07167 3.74641 8.18441 0.614447 0.704075 2.125363
5.91912 1.80730 9.64510 0.495180 -0.718550 -0.578276
9.06653 8.86005 0.35014 0.650677 -2.036496 -2.612871
5.92206 5.93132 1.26371 0.440845 0.435357 0.475032
8.80263 8.52619 3.03134 1.069069 1.644191 1.240704
6.52369 6.40442 4.10068 -1.615618 -0.559221 0.092409
9.10175 8.76353 5.70113 -0.037051 0.885248 0.166526
6.15958 5.77414 6.63929 -1.236194 1.831626 1.261839
8.77683 8.37933 8.41604 -0.481235 0.240321 -0.595489
6.63490 6.44317 9.45145 -1.363964 -1.434384 -2.322845
0.57606 0.72941 5.59484 -0.783338 -0.706755 0.180816
2.87132 4.58059 1.50706 1.020922 -1.380137 0.336802
4.42184 2.66318 1.46529 -0.460808 0.021890 0.416054
2.24890 2.26336 0.23401 -0.588656 0.221979 -0.440239
0.88358 0.65525 2.93359 1.333416 1.866420 0.086954
3.01151 4.54859 4.19613 0.010840 0.014212 0.589946
4.46748 2.74612 4.37586 0.665401 -0.439820 -1.504097
2.19478 2.56968 2.95113 0.997304 -0.839832 -1.114981
0.53307 0.63822 0.22820 0.491808 1.343320 -0.159201
2.77742 4.49487 6.71643 -0.257088 0.066576 0.961555
4.58827 2.83814 6.98570 -0.906597 0.751993 -0.953698
2.27411 2.27508 5.51912 0.293346 0.958637 1.106718
0.64885 1.14282 8.27407 -0.471843 0.104344 -0.997702
2.88590 4.53446 9.73769 -0.885557 0.259760 -1.134306
4.55607 2.94751 9.57276 0.314350 -0.597258 0.420075
2.43081 2.44020 8.23881 0.226137 1.332495 0.172653
0.85365 5.03069 5.37697 -1.548783 -0.241382 0.817616
2.66872 0.16683 1.52616 1.056723 0.108019 0.179880
4.84674 7.36454 1.38766 0.440223 0.662695 0.809951
2.50464 6.73720 0.21797 0.356541 -0.843921 -0.199746
0.95164 5.33319 2.88293 -1.536027 -0.294696 -1.315995
3.61997 9.02938 4.26925 -0.937195 1.173022 -0.587391
5.20305 7.58465 4.21029 0.194457 -1.026986 -1.258631
2.83626 6.74566 2.93617 -0.767799 0.033521 -0.848926
0.73908 5.06817 0.17172 0.520599 1.091074 1.519029
3.43194 9.05467 6.89402 0.725808 1.155520 0.273103
4.91495 7.41565 6.86730 0.929670 0.233740 -0.922755
2.64833 6.69794 5.46786 -0.823410 -0.906952 0.471705
1.06317 5.20927 8.26463 0.007613 -0.622491 -1.412013
2.65606 0.22460 9.54992 0.040768 0.176664 -0.074255
4.93176 7.51535 9.45578 2.686341 -0.808017 2.405383
2.77862 6.80221 8.21854 -1.530486 -0.691439 -0.129227
5.07436 0.78537 5.64347 -1.002605 -1.168481 0.517335
7.44246 4.75330 1.50193 0.622200 -0.495537 0.599889
9.00757 3.12347 1.54852 0.345309 0.346030 1.118427
6.58722 2.50127 0.21540 0.308078 0.358526 1.043321
5.28016 0.72994 2.91171 -0.608726 -0.749985 -1.538890
7.55159 4.83261 4.17198 0.328517 0.020590 -0.254504
8.98403 3.10512 4.32453 0.055904 0.505532 -1.098859
6.80037 2.50637 2.92556 -1.986378 0.340068 -0.410029
4.94583 0.68821 0.13995 0.169740 -0.196078 0.262097
7.51757 4.73320 6.84491 1.531579 -0.395896 -0.836809
9.24445 3.30753 6.94298 -1.291915 1.149846 0.122798
6.77269 2.45231 5.63142 -0.794022 1.276222 -1.108190
5.27365 0.89874 8.25013 0.503650 -1.737758 0.700742
7.67485 5.02550 9.49841 0.760247 -1.503766 0.570167
9.16950 3.37287 9.66759 -0.475619 -0.475559 -0.360707
6.84124 2.66382 8.32778 -0.547105 -0.094953 -0.478197
5.22037 4.92983 5.65339 -1.228040 -0.076149 -0.977398
7.92153 9.19395 1.41163 -3.631717 0.888172 -0.708290
9.65112 7.80529 1.66079 -0.192698 -0.696181 0.950809
6.95514 6.79207 0.28584 -0.645519 0.209147 0.270224
5.75976 5.76503 2.83035 0.244031 0.529918 0.937872
7.13203 0.36931 4.49074 -0.373284 -1.055662 1.423588
9.68097 7.81581 4.40095 -0.238781 -0.467396 -1.372988
7.58387 7.25187 3.08460 2.384877 -1.644819 -1.450914
5.10188 4.98667 0.31745 -1.211531 -1.494815 -1.460828
7.37117 0.58967 6.98007 -0.395635 -1.545758 0.899848
9.32796 7.41100 6.85224 0.662743 -0.508707 -1.377853
6.94951 6.83126 5.59441 0.710087 -0.984721 1.396053
5.86280 5.62035 8.20829 0.295999 0.409733 0.833670
7.32876 0.56353 9.68417 0.034433 0.408306 -0.455200
9.45674 7.64292 9.84461 0.653606 -0.982535 0.598524
7.32888 7.45003 8.40692 1.420108 2.400072 -0.743309
8.21871 6.44888 2.74729 -0.885780 1.327259 0.388710
1.49097 4.30345 8.12878 -0.913436 0.614156 0.301177
7.98259 1.00733 2.88627 1.252011 -0.185636 0.018232
1.07603 8.44518 7.96404 0.313903 -0.139665 0.415105
4.97649 4.31371 2.79323 -1.605688 -0.991768 0.298069
4.36889 4.82159 8.17651 0.310893 0.732038 0.013339
6.35336 8.68013 2.64084 -0.251369 1.803702 1.089384
6.60762 8.88855 8.27252 -1.012021 0.159713 0.123099
-----------------------------------------------------------------------------------
total drift: -0.030278 -0.013810 -0.004751
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.3844004432 eV
energy without entropy= -740.3963445303 energy(sigma->0) = -740.38838181
d Force = 0.7365988E-01[-0.110E+02, 0.112E+02] d Energy = 0.1846980E+00-0.111E+00
d Force = 0.1799087E+02[-0.587E+02, 0.947E+02] d Ewald = 0.5029935E+01 0.130E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 216996 0
maximum distance moved by ions : 0.99E-02
--------------------------------------- Ionic step 338 -------------------------------------------
RANDOM_SEED = 569612804 217638 0
--------------------------------------- Ionic step 339 -------------------------------------------
RANDOM_SEED = 569612804 218280 0
--------------------------------------- Ionic step 340 -------------------------------------------
RANDOM_SEED = 569612804 218922 0
--------------------------------------- Ionic step 341 -------------------------------------------
RANDOM_SEED = 569612804 219564 0
--------------------------------------- Ionic step 342 -------------------------------------------
RANDOM_SEED = 569612804 220206 0
--------------------------------------- Ionic step 343 -------------------------------------------
RANDOM_SEED = 569612804 220848 0
--------------------------------------- Ionic step 344 -------------------------------------------
RANDOM_SEED = 569612804 221490 0
--------------------------------------- Ionic step 345 -------------------------------------------
RANDOM_SEED = 569612804 222132 0
--------------------------------------- Ionic step 346 -------------------------------------------
RANDOM_SEED = 569612804 222774 0
--------------------------------------- Ionic step 347 -------------------------------------------
--------------------------------------------
Iteration 347( 1) number of electron 520.0000057 magnetization
--------------------------------------------
Iteration 347( 2) number of electron 520.0000057 magnetization
--------------------------------------------
Iteration 347( 3) number of electron 520.0000057 magnetization
--------------------------------------------
Iteration 347( 4) number of electron 519.9999927 magnetization
--------------------------------------------
Iteration 347( 5) number of electron 519.9999927 magnetization
--------------------------------------------
Iteration 347( 6) number of electron 519.9999929 magnetization
--------------------------------------------
Iteration 347( 7) number of electron 519.9999930 magnetization
--------------------------------------------
Iteration 347( 8) number of electron 519.9999929 magnetization
--------------------------------------------
Iteration 347( 9) number of electron 519.9999929 magnetization
--------------------------------------------
Iteration 347( 10) number of electron 519.9999929 magnetization
--------------------------------------------
Iteration 347( 11) number of electron 519.9999929 magnetization
--------------------------------------------
Iteration 347( 12) number of electron 519.9999929 magnetization
--------------------------------------------
Iteration 347( 13) number of electron 519.9999929 magnetization
--------------------------------------------
Iteration 347( 14) number of electron 519.9999929 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -23.1134776 -9.2754815 -10.2473913 -11.0395375 1.7983497 -10.3945307
in kB -43.2848521 -17.3702916 -19.1903972 -20.6738577 3.3677884 -19.4659467
external PRESSURE = -26.6151803 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.08 kB
total pressure = -20.54 kB
Total+kin. -38.197 -9.557 -13.857 -21.435 3.150 -18.745
energy-cutoff : 400.00
volume of cell : 855.54
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.85226 3.75216 0.31587 -0.162858 0.492921 -1.148220
1.42320 1.55017 1.60698 -0.364356 -0.377781 0.666062
3.61199 3.53545 2.86883 0.244264 0.525211 1.468318
1.40334 1.61372 4.26713 1.186209 -0.103664 0.619473
3.88157 3.70692 5.61468 -0.074633 1.558410 -1.891718
1.50135 1.54801 6.95815 -0.197205 1.229688 -1.816601
3.63033 3.72046 8.32475 0.925280 0.527705 -1.237963
1.45204 1.69790 9.55675 -0.164256 -0.821822 0.314062
4.41114 8.54787 0.14798 1.215627 0.588174 0.849063
1.80935 6.00741 1.56890 -1.271621 -1.233748 -0.592921
3.87879 8.02523 2.86719 0.103321 0.197443 1.104233
1.88578 5.90294 4.16654 -2.341835 -1.060835 0.500786
4.62380 8.49382 5.61682 -1.226325 0.325608 -1.125411
1.84631 6.01893 6.75493 -0.137744 -0.789805 -0.638048
3.97452 8.00477 8.24183 -0.229157 -0.736889 -1.403544
1.87380 5.99351 9.70091 -0.025077 0.490811 -0.695609
8.57988 4.31451 0.20041 0.906027 -0.063494 2.277351
5.90911 1.67555 1.47712 -0.489991 -1.227119 1.550561
8.04571 3.76137 2.86009 -0.573528 -0.307225 0.931267
5.97439 1.70573 4.37805 -0.513535 0.339535 -1.395005
8.53041 4.26716 5.54301 1.792327 0.163421 0.573705
6.03448 1.74093 6.88716 -1.322818 -0.637770 0.705169
8.08022 3.78051 8.28605 0.534255 -0.761315 -1.436267
5.94029 1.78764 9.61059 0.354996 -0.445416 1.892627
9.07893 8.75965 0.30459 -0.681023 2.268147 2.070870
5.91093 5.97290 1.30715 -0.323125 0.040328 -3.299818
8.84350 8.59585 3.03108 -0.830549 -2.271706 0.861965
6.47758 6.35978 4.16968 1.233549 -0.360543 0.459592
9.15276 8.79427 5.70513 -0.871216 -1.957986 0.346329
6.16767 5.84002 6.71253 -0.874380 0.006953 -1.730212
8.76956 8.36167 8.44220 1.134845 1.027091 -1.187517
6.60260 6.43003 9.44550 0.094828 1.121849 0.063024
0.48937 0.69517 5.62283 1.472438 0.913219 0.116429
2.88095 4.39996 1.50744 -0.320928 1.476754 1.052581
4.47132 2.69601 1.56954 -0.353711 0.255698 -1.087538
2.17780 2.28414 0.29548 0.630205 0.057135 -2.171174
0.87212 0.74536 3.02335 0.387876 -0.544190 -2.046845
3.00355 4.53021 4.22573 -0.519827 -0.665670 0.629287
4.53095 2.63514 4.36374 -1.091440 1.173500 0.395686
2.20764 2.49656 2.90118 1.442775 0.162634 0.524269
0.54383 0.67199 0.18163 -0.629849 -0.078460 0.531772
2.83035 4.45309 6.80266 -0.270989 0.973541 -0.636602
4.57937 2.88219 6.89744 0.651526 -1.080079 1.452579
2.33670 2.25415 5.55275 -1.344644 0.112068 0.650801
0.59221 1.08791 8.23308 1.483610 0.864120 0.694976
2.81204 4.55107 9.69354 1.151602 -0.948965 -0.110257
4.53646 2.90214 9.65980 -0.243169 0.401762 -0.741207
2.38836 2.55528 8.22287 -0.535931 -1.327362 0.916023
0.77323 5.01585 5.34530 1.081449 0.858699 0.685628
2.66052 0.20882 1.59381 -0.309163 0.811326 -1.309325
4.84673 7.48820 1.50975 1.072897 -0.711399 -1.165401
2.67175 6.69146 0.25766 -0.533806 -0.510857 -0.396482
0.86330 5.36127 2.83425 1.696806 -0.229026 -0.080026
2.72191 0.14325 4.28203 0.876034 -0.932840 -0.063143
5.17037 7.52450 4.19015 -0.724635 0.919422 0.405594
2.68967 6.76266 2.80911 2.674239 1.393620 1.759892
0.81300 5.09872 0.24548 -0.455617 0.130900 -0.161845
2.68117 0.19361 6.88555 0.383131 -0.767059 1.199999
4.98251 7.37876 6.88015 -0.742459 0.619785 0.413076
2.71603 6.66559 5.44787 -0.803630 -0.331663 0.644589
1.00106 5.27541 8.15609 -0.060799 0.554939 1.167278
2.66486 0.24234 9.42555 0.454181 -0.143675 1.855851
5.07378 7.53906 9.57059 -0.870563 0.209153 -0.349307
2.75899 6.79048 8.20991 0.084129 0.234354 0.557350
5.02863 0.66169 5.74185 1.402507 1.209425 -0.422510
7.56690 4.81453 1.53449 -1.061919 0.127394 -0.567898
9.08761 3.22706 1.61868 0.444858 -0.985415 -0.027746
6.63249 2.48277 0.26833 0.080613 1.249443 -1.625008
5.11619 0.88886 2.89353 0.452252 -0.355356 1.290673
7.60264 4.87915 4.18876 -0.526020 -0.742093 -0.480541
9.02177 3.09818 4.33844 -0.573468 0.953865 -0.644606
6.73595 2.58027 2.89660 0.600392 0.528921 0.448167
4.93185 0.76029 0.13305 -0.963994 -0.972551 -0.005709
7.59001 4.78137 6.94484 -1.162317 0.598202 -0.933886
9.17314 3.33948 6.96293 0.276065 -0.702876 0.263363
6.72586 2.56764 5.62445 0.067569 -0.457105 -0.087497
5.25520 0.82341 8.27177 0.290505 1.311851 -0.215364
7.75483 4.96285 9.51452 -1.088460 0.749029 0.691391
9.19348 3.32181 9.62486 -0.679767 0.703409 0.811632
6.77467 2.66076 8.30629 0.347720 0.502821 -0.276996
5.27603 5.01402 5.52286 -0.141696 0.345165 1.014438
7.74069 9.19181 1.41154 1.616546 -0.839815 -0.935791
0.71815 7.53766 1.58536 -0.575537 -0.266387 -0.719527
6.96780 6.83793 0.30727 -1.084119 -1.181724 -0.534562
5.78559 5.86864 2.81543 -0.227594 -1.812376 2.072799
7.11156 0.34096 4.49825 -1.079282 0.832117 0.668785
9.60899 7.81088 4.38186 1.791549 0.215328 -0.117680
7.70993 7.24938 3.08037 -1.162175 -0.362744 -0.457432
5.01309 5.02839 0.26638 1.414783 0.524455 0.732948
7.32493 0.45801 6.98827 -0.049940 0.356578 0.256454
9.47231 7.39630 6.82605 -0.393529 1.582479 -1.234413
7.03393 6.79210 5.68163 0.029032 0.175203 -0.911427
5.84714 5.65774 8.25367 0.590521 -0.136468 1.184178
7.40385 0.65225 9.69638 0.183010 -1.566557 -1.197733
9.56680 7.60745 9.97028 -0.737353 -0.815444 -1.108187
7.35515 7.52784 8.43064 0.109159 -0.774612 0.629220
7.97859 6.70775 2.28239 -0.293046 0.013236 0.912349
1.30173 4.35936 8.11267 0.161541 -1.025203 0.032260
8.16997 0.99079 2.87944 -0.268329 1.925027 -0.773309
1.13122 8.29651 8.13614 -0.323970 0.016077 0.189218
4.76303 4.31283 3.11395 0.458467 0.288000 -0.939988
4.46055 4.85621 8.13566 -0.610960 -0.881885 0.634885
6.24858 8.93719 3.17458 0.163690 -1.163486 -0.770939
6.57381 8.86533 8.25025 -0.257533 -0.770416 0.205057
-----------------------------------------------------------------------------------
total drift: 0.001807 -0.006925 0.039177
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.3988300469 eV
energy without entropy= -740.4229551294 energy(sigma->0) = -740.40687174
d Force = 0.3829710E+00[-0.117E+02, 0.125E+02] d Energy = 0.1442960E-01 0.369E+00
d Force = 0.2238086E+02[-0.378E+02, 0.826E+02] d Ewald = 0.5780990E+01 0.166E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 223416 0
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 348 -------------------------------------------
RANDOM_SEED = 569612804 224058 0
--------------------------------------- Ionic step 349 -------------------------------------------
RANDOM_SEED = 569612804 224700 0
--------------------------------------- Ionic step 350 -------------------------------------------
RANDOM_SEED = 569612804 225342 0
--------------------------------------- Ionic step 351 -------------------------------------------
RANDOM_SEED = 569612804 225984 0
--------------------------------------- Ionic step 352 -------------------------------------------
RANDOM_SEED = 569612804 226626 0
--------------------------------------- Ionic step 353 -------------------------------------------
RANDOM_SEED = 569612804 227268 0
--------------------------------------- Ionic step 354 -------------------------------------------
RANDOM_SEED = 569612804 227910 0
--------------------------------------- Ionic step 355 -------------------------------------------
--------------------------------------------
Iteration 355( 1) number of electron 519.9999929 magnetization
--------------------------------------------
Iteration 355( 2) number of electron 519.9999929 magnetization
--------------------------------------------
Iteration 355( 3) number of electron 519.9999929 magnetization
--------------------------------------------
Iteration 355( 4) number of electron 520.0000166 magnetization
--------------------------------------------
Iteration 355( 5) number of electron 520.0000168 magnetization
--------------------------------------------
Iteration 355( 6) number of electron 520.0000169 magnetization
--------------------------------------------
Iteration 355( 7) number of electron 520.0000169 magnetization
--------------------------------------------
Iteration 355( 8) number of electron 520.0000169 magnetization
--------------------------------------------
Iteration 355( 9) number of electron 520.0000169 magnetization
--------------------------------------------
Iteration 355( 10) number of electron 520.0000169 magnetization
--------------------------------------------
Iteration 355( 11) number of electron 520.0000169 magnetization
--------------------------------------------
Iteration 355( 12) number of electron 520.0000169 magnetization
--------------------------------------------
Iteration 355( 13) number of electron 520.0000169 magnetization
--------------------------------------------
Iteration 355( 14) number of electron 520.0000169 magnetization
--------------------------------------------
Iteration 355( 15) number of electron 520.0000169 magnetization
--------------------------------------------
Iteration 355( 16) number of electron 520.0000169 magnetization
--------------------------------------------
Iteration 355( 17) number of electron 520.0000169 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -9.9711398 -15.5317409 -9.8217701 0.1479396 5.3137132 -9.0449102
in kB -18.6634576 -29.0714998 -18.3838752 0.2769056 9.9459302 -16.9297896
external PRESSURE = -22.0396109 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.55 kB
total pressure = -14.49 kB
Total+kin. -11.197 -20.962 -11.304 -0.978 9.864 -16.595
energy-cutoff : 400.00
volume of cell : 855.98
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.86264 3.83073 0.27886 -0.537760 -0.208631 -0.800523
1.44628 1.61417 1.64779 0.201987 -1.467068 -2.309200
3.58514 3.57873 2.89409 1.368151 0.661009 0.243738
1.43162 1.64694 4.23052 0.666351 -0.424398 1.215424
3.85482 3.67985 5.55982 -0.227387 2.273134 1.587431
1.47256 1.56807 6.89628 0.090667 0.515102 0.551001
3.66733 3.65145 8.28918 0.421035 1.887431 0.150655
1.50315 1.72276 9.55086 -1.250058 -2.020055 0.356298
4.40719 8.54477 0.20127 0.033929 0.817762 -1.438802
1.81025 5.99279 1.53979 0.073795 -0.264336 0.034856
3.87753 8.03589 2.91257 0.698865 -0.051576 -0.029698
1.83245 5.89228 4.16750 0.152649 0.310848 0.369453
4.57623 8.52104 5.58150 1.767807 0.560341 1.027514
1.87059 5.95900 6.74142 -0.603025 0.961363 0.391097
3.98031 7.98225 8.21130 -1.259452 0.210061 0.360207
1.88999 6.09015 9.70416 -0.249562 -0.932612 -1.265852
8.62642 4.31929 0.32644 -0.412428 1.475728 -1.582720
5.85238 1.62285 1.53499 0.445640 0.570108 -2.082597
8.08773 3.76198 2.87270 -2.106533 0.386465 0.326425
6.01226 1.81782 4.35035 -0.473930 -1.733233 -0.059630
8.59123 4.32255 5.58380 -0.021255 -0.544125 -0.102033
6.00258 1.70329 6.92354 0.005501 -0.463926 0.236406
8.09658 3.79492 8.26905 -1.441430 0.317066 0.913695
5.98998 1.78344 9.65728 -0.217438 0.005342 -0.241879
9.09103 8.82782 0.34351 0.278154 0.777214 -1.394089
5.87528 6.00302 1.25636 -0.087298 -0.966767 1.852162
8.81201 8.54704 3.03828 -0.163466 1.560735 0.628362
6.53760 6.24958 4.22539 -1.077197 0.672650 -2.245116
9.19448 8.76017 5.67945 -1.374475 0.346290 0.783466
6.08282 5.87382 6.69279 -0.250591 0.085056 1.028663
8.81361 8.39485 8.40297 -0.373356 0.193924 -0.374719
6.60878 6.43766 9.44047 0.489167 -0.330977 0.103450
0.57116 0.72482 5.62551 -0.246090 -0.201574 -0.712528
2.82257 4.41753 1.58427 1.053991 0.766018 -1.286883
4.41276 2.63005 1.56815 -0.340418 1.687953 -0.806899
2.20940 2.25104 0.18585 0.220340 1.193322 1.769408
0.88898 0.74358 3.02026 0.129971 0.069147 -1.316508
2.93786 4.46604 4.30260 -0.114153 -0.456724 -0.438734
4.48446 2.63483 4.41706 0.182120 0.609917 -0.854383
2.31461 2.47480 2.89553 -0.364985 -0.825624 1.237692
0.47679 0.72142 0.26926 -0.234805 0.463319 -0.023312
2.90159 4.61311 6.83230 0.452902 -2.236351 -1.429522
4.57936 2.86517 6.99735 -0.699650 0.292955 -1.348374
2.32517 2.27177 5.56903 -0.670344 0.716295 0.211175
0.71002 1.09154 8.23465 -0.683201 0.459839 0.351267
2.85853 4.58689 9.71930 -0.771929 -0.058495 0.788352
4.55200 2.96323 9.58556 0.243093 -0.952360 1.426978
2.29866 2.56218 8.28958 2.201481 1.380620 -1.453569
0.84158 5.01998 5.36737 -0.525193 0.591581 0.749108
2.61517 0.23793 1.54092 1.285395 -1.032123 1.027445
4.87948 7.45058 1.44003 -0.015002 0.612991 0.817644
2.71616 6.70386 0.29168 -1.062744 -0.081918 -0.513463
0.99888 5.34105 2.81668 -0.723359 -0.280184 1.030670
3.57489 9.04569 4.33313 -0.957433 1.005385 -0.906954
5.17815 7.58483 4.20396 0.115236 -0.199195 -0.270804
2.87017 6.72746 2.89540 -0.516218 0.252984 -0.110227
0.80187 5.19274 0.25048 -0.293767 -1.116419 0.779554
2.70946 0.23009 7.00206 0.927304 -0.736312 -1.130686
5.03251 7.40230 6.85565 -1.348355 0.166869 0.356313
2.63223 6.69774 5.43531 0.197941 -0.464164 0.525461
0.99392 5.29909 8.18086 -0.004149 -1.176789 0.458708
2.60690 0.23241 9.57997 0.402703 -0.622742 -0.554703
4.98744 7.55883 9.49596 0.911965 -0.392746 0.862611
2.71612 6.79619 8.16785 0.764879 1.007542 1.020730
5.10572 0.66941 5.77432 -0.883854 0.386487 -0.852650
7.48381 4.78592 1.51541 1.028031 -1.434919 0.826868
9.23104 3.33527 1.69189 -0.361595 -0.907659 -0.248684
6.57243 2.56383 0.22654 -0.210117 -0.677450 1.646786
5.17029 0.87037 2.94220 -0.067620 1.422641 0.477855
7.55349 4.80398 4.18000 0.599569 0.335449 0.777681
9.04925 3.19050 4.25123 0.665615 -0.084654 0.775792
6.68554 2.58816 2.91208 1.339148 1.024819 0.131517
4.89020 0.71981 0.13651 0.305454 -0.112084 0.388345
7.55419 4.82484 6.91964 0.271630 -0.188794 -0.829616
9.15655 3.31670 6.93428 0.275321 0.058761 0.068870
6.74519 2.54707 5.64608 -0.163181 0.143950 0.259013
5.33677 0.88250 8.30469 -0.108497 -1.917957 0.488618
7.70903 5.03885 9.64916 0.614128 -1.328415 -1.242047
9.12946 3.33274 9.63368 0.221750 0.534320 1.269503
6.75862 2.71513 8.31232 1.218118 0.441144 -0.642880
5.22617 5.05162 5.48306 0.428568 0.243263 1.059687
6.97743 0.30604 1.28124 -1.492463 -0.401618 0.644288
9.65465 7.90493 1.68697 1.072900 -1.398940 0.014179
6.93643 6.76369 0.26819 -0.442070 1.263771 1.645191
5.81451 5.82065 2.85842 -0.616806 -0.706516 -1.342900
7.12395 0.36218 4.49081 0.813460 0.344990 0.418999
9.68590 7.79729 4.32742 0.328459 0.473530 -0.117551
7.62072 7.27666 3.03607 -0.111752 0.684405 -1.925979
5.04403 5.07027 0.25480 -0.351500 -0.876443 0.409300
7.30201 0.42016 7.01366 1.104165 0.547833 -1.082023
9.54751 7.52017 6.78833 -0.187695 -0.413991 -0.019056
7.06760 6.79581 5.65292 -0.072546 -0.280479 0.287838
5.88311 5.61242 8.32043 -0.407934 -0.299036 -2.898382
7.42627 0.62598 9.60690 -0.033608 0.057936 0.731912
9.48203 7.57162 9.93383 0.552302 0.689367 0.095816
7.37786 7.51370 8.51859 0.536932 1.210100 -1.266549
7.49628 7.27353 1.98322 -0.031020 -0.487160 2.321496
1.26875 4.33595 8.24741 -0.039255 0.654684 0.013312
8.12320 1.06913 2.68234 -0.104447 -1.237641 0.546618
1.11388 8.47122 8.24669 0.147677 -0.772197 -0.263591
4.72084 4.40781 3.03846 0.236882 -0.241802 -0.396329
4.33251 4.89652 8.39669 0.186060 -0.725170 -0.763375
6.04223 8.89607 3.24161 0.544085 -2.545634 0.321764
6.63335 8.77367 8.39489 -0.892402 0.893689 -0.217366
-----------------------------------------------------------------------------------
total drift: -0.003520 -0.004476 0.001278
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.7217287088 eV
energy without entropy= -740.7472003578 energy(sigma->0) = -740.73021926
d Force = 0.2635379E+00[-0.896E+01, 0.949E+01] d Energy = 0.3228987E+00-0.594E-01
d Force =-0.2439181E+02[-0.682E+02, 0.194E+02] d Ewald =-0.3111270E+02 0.672E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 228552 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 356 -------------------------------------------
RANDOM_SEED = 569612804 229194 0
--------------------------------------- Ionic step 357 -------------------------------------------
RANDOM_SEED = 569612804 229836 0
--------------------------------------- Ionic step 358 -------------------------------------------
--------------------------------------------
Iteration 358( 1) number of electron 520.0000169 magnetization
--------------------------------------------
Iteration 358( 2) number of electron 520.0000169 magnetization
--------------------------------------------
Iteration 358( 3) number of electron 520.0000169 magnetization
--------------------------------------------
Iteration 358( 4) number of electron 520.0000023 magnetization
--------------------------------------------
Iteration 358( 5) number of electron 520.0000022 magnetization
--------------------------------------------
Iteration 358( 6) number of electron 520.0000021 magnetization
--------------------------------------------
Iteration 358( 7) number of electron 520.0000020 magnetization
--------------------------------------------
Iteration 358( 8) number of electron 520.0000021 magnetization
--------------------------------------------
Iteration 358( 9) number of electron 520.0000021 magnetization
--------------------------------------------
Iteration 358( 10) number of electron 520.0000021 magnetization
--------------------------------------------
Iteration 358( 11) number of electron 520.0000021 magnetization
--------------------------------------------
Iteration 358( 12) number of electron 520.0000021 magnetization
--------------------------------------------
Iteration 358( 13) number of electron 520.0000021 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -6.7528698 -12.8956923 -3.8596260 0.6411516 5.9647321 -9.3933701
in kB -12.6381509 -24.1345845 -7.2233787 1.1999300 11.1631333 -17.5799080
external PRESSURE = -14.6653714 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.47 kB
total pressure = -8.20 kB
Total+kin. -6.166 -17.614 -0.811 0.889 10.833 -18.311
energy-cutoff : 400.00
volume of cell : 856.08
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.83985 3.87162 0.27602 0.557663 -1.526555 -0.924503
1.46855 1.60318 1.62234 0.195829 -0.865140 -0.868061
3.57003 3.62345 2.93105 1.821464 -0.558218 -0.800087
1.44795 1.66164 4.19601 0.376635 -0.491918 2.231922
3.85352 3.73687 5.56785 0.271726 0.811807 0.722059
1.46527 1.56579 6.89481 0.373987 1.045545 -0.612172
3.65216 3.65005 8.26826 1.322539 1.147664 0.884812
1.51046 1.68108 9.56659 -0.677943 -0.171326 0.561223
4.40317 8.53822 0.19902 0.272813 0.846398 -0.746559
1.80000 5.95991 1.53796 0.698882 1.031727 -1.014374
3.87121 8.02861 2.92856 0.586992 -0.024562 0.040769
1.79548 5.91403 4.16266 1.018394 0.685296 0.989103
4.59798 8.55078 5.58888 0.860757 0.526221 -0.000705
1.89131 5.96311 6.74298 -1.073145 0.838812 0.299641
3.97746 7.98850 8.17980 -0.872478 0.196347 1.330684
1.88779 6.11167 9.68261 -0.420555 -0.817971 -0.508391
8.63541 4.34513 0.36205 0.174431 0.263283 -2.800305
5.85661 1.60227 1.52080 -0.426950 1.169285 -1.305149
8.07385 3.76648 2.85554 -0.971341 -0.423737 0.895301
6.01787 1.82380 4.35476 -0.478432 -1.265351 0.153163
8.60003 4.34129 5.59610 0.086647 -1.767814 -0.238833
5.99585 1.67125 6.94365 0.783794 0.777716 -0.476045
8.09157 3.80356 8.26467 -0.908835 -0.122703 1.230781
5.99416 1.79155 9.69072 -0.407552 0.361945 -1.499949
9.10064 8.86873 0.32343 -0.194952 -0.661223 -0.094060
5.83284 5.99565 1.26351 0.503046 -0.247754 1.741692
8.80468 8.55503 3.05302 0.078900 -1.325363 -0.125200
6.52638 6.22204 4.21139 -0.940277 0.665605 -1.276909
9.17585 8.76181 5.66013 -0.158430 1.084082 0.755545
6.07148 5.89428 6.71537 0.405492 0.207591 -0.477574
8.82295 8.42380 8.38237 -1.076644 -0.278781 -0.551445
6.61771 6.42843 9.43344 1.125300 -0.160154 1.010750
0.60183 0.73487 5.58482 -0.758255 -0.535420 -0.016433
2.86702 4.43802 1.56142 0.011018 0.939714 -0.335659
4.40185 2.66107 1.53250 0.229183 1.156084 0.023636
2.22632 2.28054 0.18653 -0.033048 0.351256 1.558795
0.88930 0.73525 3.00944 0.739079 0.565303 -1.781321
2.90423 4.44616 4.27849 -0.195617 0.642335 0.707468
4.47408 2.64223 4.38967 0.483260 1.067521 -0.040191
2.33422 2.46526 2.96050 -0.021590 -0.463458 -0.752848
0.46700 0.74307 0.30215 0.096278 0.363919 -0.474845
2.94710 4.63604 6.81998 -0.545859 -1.894525 -2.117411
4.60701 2.87319 6.99485 -0.943991 0.355249 -1.222262
2.32739 2.29967 5.56373 -0.667119 0.321194 0.598081
0.75532 1.09191 8.25084 -1.448469 -0.555406 -0.278558
2.84058 4.58292 9.76148 -0.098257 0.229315 -0.437542
4.58816 2.93398 9.55700 -0.828973 0.464879 1.197877
2.30139 2.58818 8.28180 1.929795 0.971937 -1.134041
0.84928 5.01110 5.42077 -0.144414 1.185753 -0.030934
2.63952 0.24307 1.56890 1.405812 -1.189049 0.277019
4.91780 7.44651 1.43988 -0.959966 1.278926 1.042417
2.71067 6.72240 0.30021 -1.160994 -0.356549 -0.932845
1.04008 5.33853 2.80919 -1.965156 -1.055551 1.690353
3.55104 9.04752 4.31931 -0.039198 0.641943 -0.184538
5.18621 7.59444 4.21178 -0.079069 -0.300188 -0.368120
2.93180 6.67320 2.88724 -0.798656 0.602215 0.179793
0.80140 5.17770 0.22190 -0.076587 -0.481802 1.213089
2.74393 0.21323 6.98564 0.119265 0.529811 -1.035623
4.98149 7.41836 6.85722 0.082533 -0.735855 0.197849
2.58918 6.74925 5.44257 0.784231 -1.298694 0.027139
0.97977 5.27123 8.18848 0.996628 -1.214251 0.592517
2.58847 0.24193 9.59501 0.705479 -0.767345 -0.569221
4.96333 7.56337 9.51749 1.046536 -0.446983 -0.087531
2.74222 6.83394 8.15547 -0.329694 -0.108739 1.139608
5.10657 0.69611 5.77338 -0.789770 -0.011030 -0.781045
7.49158 4.75349 1.51437 0.722219 -1.110238 1.323865
9.28718 3.35496 1.69609 -1.009131 -0.681487 -0.069649
6.57222 2.56003 0.21879 0.335123 -0.280229 2.574109
5.18156 0.82111 2.96909 0.384044 1.986446 -0.024307
7.56475 4.75776 4.21888 -0.066171 1.439835 -0.032553
9.08422 3.19034 4.21123 0.271354 0.406245 1.282036
6.71614 2.60680 2.92985 0.804634 0.094247 -0.228657
4.90862 0.72706 0.13812 -0.285617 -0.592319 0.359814
7.55933 4.82428 6.90608 0.256847 -0.058406 -0.522082
9.17485 3.30688 6.94064 -0.158635 0.276738 0.094398
6.77517 2.53090 5.66880 -0.780500 -0.119093 -0.130902
5.37418 0.85884 8.33530 -1.846269 0.667106 0.200068
7.69776 4.98727 9.65315 0.262045 -0.297441 -1.009890
9.16670 3.32802 9.65010 -0.235298 0.758468 1.024011
6.77974 2.72079 8.32168 0.758302 -0.074248 -0.750786
5.23298 5.08260 5.48714 0.043233 -0.044797 0.739973
6.96706 0.31932 1.26974 -0.385210 -0.521293 0.652780
9.68184 7.85929 1.71320 0.236050 -0.348439 -0.758262
6.91658 6.76470 0.34162 0.041940 0.753361 -1.115038
5.83012 5.80151 2.84855 -0.506823 -0.750079 -0.991673
7.16609 0.36384 4.49067 0.092675 0.503448 0.353426
9.72355 7.81857 4.31146 -0.221778 -0.102663 -0.336918
7.57478 7.33264 3.03300 0.229713 -0.088406 2.045178
5.06880 5.06971 0.26804 -1.327187 -1.753819 -0.703223
7.31265 0.43818 6.97789 1.154952 0.100547 -0.292630
9.58811 7.56259 6.75014 -0.610538 -0.666669 1.220531
7.04986 6.78491 5.61876 0.112443 0.034485 1.257134
5.88802 5.57450 8.29298 -0.405972 0.426478 -0.897266
7.41178 0.63735 9.56845 0.439778 0.083320 1.406380
9.46205 7.59024 9.92618 0.726779 0.293372 0.676392
7.39765 7.50147 8.48903 0.268269 0.098560 -0.567138
7.26520 7.27295 2.13437 0.048436 -0.031726 -1.288050
1.25589 4.28054 8.36173 -0.246224 1.594832 -0.448499
8.25523 0.93384 2.72231 -0.685416 1.103419 -0.344478
1.13804 8.42212 8.36487 0.282279 -0.357393 -0.902406
4.72647 4.42837 3.04468 0.091656 -0.303924 -0.372010
4.24920 4.93415 8.23641 0.550278 -0.705098 0.506597
6.03361 8.82396 3.24389 0.556349 -1.719849 0.225421
6.50327 8.85918 8.53289 0.443925 -1.216001 -0.533558
-----------------------------------------------------------------------------------
total drift: -0.005272 0.000555 0.013935
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.7814682401 eV
energy without entropy= -740.8073849660 energy(sigma->0) = -740.79010715
d Force = 0.2791401E-01[-0.275E+01, 0.280E+01] d Energy = 0.5973953E-01-0.318E-01
d Force =-0.2130189E+02[-0.391E+02,-0.347E+01] d Ewald =-0.2383739E+02 0.254E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 230478 0
maximum distance moved by ions : 0.99E-02
--------------------------------------- Ionic step 359 -------------------------------------------
RANDOM_SEED = 569612804 231120 0
--------------------------------------- Ionic step 360 -------------------------------------------
--------------------------------------------
Iteration 360( 1) number of electron 520.0000021 magnetization
--------------------------------------------
Iteration 360( 2) number of electron 520.0000021 magnetization
--------------------------------------------
Iteration 360( 3) number of electron 520.0000021 magnetization
--------------------------------------------
Iteration 360( 4) number of electron 520.0000155 magnetization
--------------------------------------------
Iteration 360( 5) number of electron 520.0000154 magnetization
--------------------------------------------
Iteration 360( 6) number of electron 520.0000152 magnetization
--------------------------------------------
Iteration 360( 7) number of electron 520.0000152 magnetization
--------------------------------------------
Iteration 360( 8) number of electron 520.0000153 magnetization
--------------------------------------------
Iteration 360( 9) number of electron 520.0000153 magnetization
--------------------------------------------
Iteration 360( 10) number of electron 520.0000153 magnetization
--------------------------------------------
Iteration 360( 11) number of electron 520.0000153 magnetization
--------------------------------------------
Iteration 360( 12) number of electron 520.0000153 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -7.8323634 -14.8834852 -4.1155665 1.1521367 8.5096006 -9.3918150
in kB -14.6569912 -27.8520160 -7.7016117 2.1560360 15.9243302 -17.5752506
external PRESSURE = -16.7368730 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.52 kB
total pressure = -10.22 kB
Total+kin. -8.811 -19.976 -1.869 1.979 15.783 -18.688
energy-cutoff : 400.00
volume of cell : 856.17
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.83674 3.89220 0.26261 0.644708 -2.355087 -0.537769
1.47835 1.59703 1.61136 0.733759 -0.347496 -0.355015
3.56918 3.64890 2.95387 0.526620 -1.994282 -1.591936
1.46528 1.66020 4.19166 0.163115 -0.779409 2.067046
3.85242 3.77843 5.57371 0.752600 -0.055114 0.125079
1.45493 1.58625 6.89323 0.574185 1.251684 -0.929216
3.64321 3.65522 8.26510 1.498749 -0.211998 0.676989
1.49949 1.66126 9.58919 -0.026656 1.046939 0.304011
4.41439 8.52880 0.18362 0.013836 0.941536 0.175034
1.78735 5.93987 1.53388 0.765983 0.940055 -0.976041
3.85245 8.03063 2.94096 1.163059 0.343939 0.052935
1.79610 5.94225 4.15067 0.827855 0.357870 1.488415
4.62384 8.55847 5.60071 0.208416 0.431604 -1.125498
1.90175 5.97467 6.74239 -1.384386 0.354511 -0.159629
3.97589 7.99822 8.16433 -0.525330 0.188878 1.592846
1.88838 6.12118 9.66214 -0.439467 -0.805098 0.061932
8.63633 4.36034 0.35876 0.549542 -0.478889 -2.442875
5.86277 1.60352 1.49844 -1.455789 1.391048 0.320214
8.06287 3.76962 2.83865 -0.107388 -0.910394 1.798124
6.01118 1.83048 4.36874 -0.489091 -0.967403 -0.383124
8.59857 4.33787 5.60574 0.641620 -1.606930 -0.570290
5.99348 1.65224 6.95038 0.825310 1.679766 -0.727951
8.08183 3.80769 8.28521 -0.360756 -0.211488 0.420233
5.99394 1.79800 9.71249 -0.881445 0.324643 -2.776480
9.10559 8.87911 0.30928 -0.173771 -0.861998 0.535627
5.81452 5.98698 1.26206 0.673910 0.550003 1.528136
8.79936 8.56358 3.04954 1.111775 -0.013175 -0.359761
6.50649 6.21857 4.18220 -0.571246 0.799801 0.608051
9.15870 8.76548 5.65592 0.793064 1.038522 0.583990
6.07681 5.89790 6.72737 0.559808 0.224385 -1.909992
8.81911 8.44056 8.37272 -0.623689 -0.267855 -0.797391
6.63240 6.43051 9.44198 0.478742 -0.901025 0.252981
0.61979 0.72890 5.54953 -0.855130 -0.370476 0.646014
2.89459 4.45549 1.54267 -0.476178 1.101358 0.565857
4.39680 2.68533 1.51696 0.645126 0.752692 0.031811
2.23881 2.31637 0.19076 -0.380289 -0.439734 1.204492
0.89897 0.73732 2.97654 0.857301 0.459378 -1.148595
2.89428 4.46954 4.26383 0.047811 0.710674 1.054447
4.48617 2.65305 4.38090 0.237196 1.259731 0.373332
2.35082 2.45183 2.99155 0.496121 0.096858 -1.717965
0.47823 0.75354 0.30682 -0.197806 0.069184 -0.640738
2.97686 4.63965 6.78783 -1.446176 -0.829195 -1.476723
4.59646 2.89449 6.97517 -0.408582 -0.267058 -0.996450
2.34195 2.32155 5.54212 -0.969620 -0.026577 1.224299
0.75877 1.09943 8.26723 -1.139284 -0.789203 -0.816758
2.82832 4.59695 9.78831 0.362737 0.301433 -1.607906
4.59301 2.91391 9.54694 -0.890486 0.942956 1.279885
2.32762 2.64082 8.26070 0.355951 -0.710360 -0.557804
0.84384 5.03375 5.45811 -0.195248 0.871921 -0.416482
2.67408 0.23580 1.58557 0.837608 -0.709386 -0.299950
4.92815 7.46395 1.45816 -0.706411 0.605773 0.524144
2.69811 6.71401 0.28643 -1.059636 -0.157566 -0.695366
1.03655 5.31597 2.82383 -1.810338 -0.764341 1.108731
2.71957 0.14186 4.30257 0.459524 0.199002 0.182336
5.18220 7.59185 4.19338 -0.273782 -0.334001 0.064968
2.94572 6.65020 2.88815 -0.942507 0.836558 0.120843
0.80098 5.15024 0.20547 0.004040 0.193635 1.408830
2.77098 0.19543 6.96170 -0.584966 1.452671 -0.615022
4.96518 7.41950 6.85434 0.744610 -1.240020 0.320453
2.58265 6.75409 5.44658 1.098233 -1.058827 -0.152099
0.96902 5.24818 8.19149 0.560864 2.761902 -0.076390
2.56215 0.24265 9.61248 1.364298 -1.122068 -0.744042
4.95732 7.54183 9.52018 0.947939 -0.021016 -0.324682
2.75664 6.85884 8.15353 -0.953129 -0.946521 1.082970
5.11473 0.70063 5.77060 -0.544037 -0.074062 -0.645895
7.48837 4.72663 1.52474 0.706164 -0.663257 0.579748
0.29613 2.97475 1.57250 -1.622949 -0.254294 -0.190460
6.57977 2.53695 0.23664 0.771884 0.288767 2.370710
5.17584 0.80533 2.98177 1.300662 -1.299719 0.274516
7.55453 4.74931 4.24030 0.122272 1.350350 -0.583650
9.13414 3.19433 4.18923 -0.673611 0.957883 1.503897
6.72941 2.62866 2.94071 0.521439 -0.317463 -0.336352
4.90784 0.73480 0.14149 -0.202055 -0.787109 0.119367
7.55816 4.82620 6.89671 0.407446 -0.207993 -0.103373
9.18765 3.30507 6.94889 -0.471150 0.381458 0.082620
6.78371 2.53414 5.67469 -0.929106 -0.331524 -0.086803
5.39289 0.85711 8.34973 -1.497314 -0.948574 0.551212
7.71116 4.97983 9.63732 -0.200484 0.164888 -0.618924
9.19810 3.35337 9.64575 -0.630533 0.553124 1.108153
6.79772 2.71991 8.31119 0.401129 -0.244973 -0.244211
5.23697 5.08387 5.48844 -0.003639 0.106188 0.669424
6.95022 0.31398 1.28191 0.441852 -1.026496 0.201706
9.69895 7.83256 1.71880 -0.339378 0.237827 -0.809991
6.91580 6.77122 0.35378 0.024568 0.391986 -1.247688
5.83718 5.79242 2.82832 -0.797848 -1.129601 -0.838716
7.19180 0.36903 4.48836 -0.238802 0.717765 0.046796
0.71993 7.44915 4.18979 -0.537058 -0.020385 -0.771594
7.54890 7.36149 3.04985 -0.369824 -0.105976 -0.051043
5.06648 5.06922 0.26178 -1.085458 -1.656211 -1.065763
7.34769 0.47597 6.95603 0.702357 -0.275624 0.411678
9.58841 7.57775 6.73731 -0.764808 -0.963544 1.258455
7.03952 6.79348 5.60857 -0.118277 -0.106951 0.913430
5.88988 5.55199 8.27384 -0.083581 1.136642 0.851838
7.42230 0.64960 9.56026 0.619331 -0.098282 1.595970
9.46074 7.59433 9.93436 0.609939 0.480267 0.438861
7.40220 7.49746 8.47760 0.117770 0.309977 -0.412912
7.20543 7.39415 2.11738 0.524379 -0.194909 0.257528
1.24570 4.36308 8.39819 0.694745 -1.950624 0.052993
8.31727 0.99804 2.67628 -1.269162 -0.494689 0.085444
1.15882 8.32501 8.27890 0.288696 0.137782 -0.460246
4.73649 4.33600 3.04045 1.273192 0.862791 -0.278804
4.28760 4.84237 8.15793 0.934423 0.736827 1.052460
6.23679 8.71399 3.19204 -0.381214 2.059041 -0.396613
6.50157 8.80560 8.60349 0.099683 0.360379 -1.119326
-----------------------------------------------------------------------------------
total drift: -0.000924 0.008597 0.019556
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.5671352987 eV
energy without entropy= -740.6024651540 energy(sigma->0) = -740.57891192
d Force =-0.2269357E+00[-0.184E+01, 0.138E+01] d Energy =-0.2143329E+00-0.126E-01
d Force = 0.7536904E+01[-0.120E+01, 0.163E+02] d Ewald = 0.6339838E+01 0.120E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 231762 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 361 -------------------------------------------
RANDOM_SEED = 569612804 232404 0
--------------------------------------- Ionic step 362 -------------------------------------------
RANDOM_SEED = 569612804 233046 0
--------------------------------------- Ionic step 363 -------------------------------------------
RANDOM_SEED = 569612804 233688 0
--------------------------------------- Ionic step 364 -------------------------------------------
RANDOM_SEED = 569612804 234330 0
--------------------------------------- Ionic step 365 -------------------------------------------
--------------------------------------------
Iteration 365( 1) number of electron 520.0000153 magnetization
--------------------------------------------
Iteration 365( 2) number of electron 520.0000153 magnetization
--------------------------------------------
Iteration 365( 3) number of electron 520.0000153 magnetization
--------------------------------------------
Iteration 365( 4) number of electron 519.9999807 magnetization
--------------------------------------------
Iteration 365( 5) number of electron 519.9999807 magnetization
--------------------------------------------
Iteration 365( 6) number of electron 519.9999807 magnetization
--------------------------------------------
Iteration 365( 7) number of electron 519.9999807 magnetization
--------------------------------------------
Iteration 365( 8) number of electron 519.9999807 magnetization
--------------------------------------------
Iteration 365( 9) number of electron 519.9999807 magnetization
--------------------------------------------
Iteration 365( 10) number of electron 519.9999807 magnetization
--------------------------------------------
Iteration 365( 11) number of electron 519.9999807 magnetization
--------------------------------------------
Iteration 365( 12) number of electron 519.9999807 magnetization
--------------------------------------------
Iteration 365( 13) number of electron 519.9999807 magnetization
--------------------------------------------
Iteration 365( 14) number of electron 519.9999807 magnetization
--------------------------------------------
Iteration 365( 15) number of electron 519.9999807 magnetization
--------------------------------------------
Iteration 365( 16) number of electron 519.9999807 magnetization
--------------------------------------------
Iteration 365( 17) number of electron 519.9999807 magnetization
--------------------------------------------
Iteration 365( 18) number of electron 519.9999807 magnetization
--------------------------------------------
Iteration 365( 19) number of electron 519.9999807 magnetization
--------------------------------------------
Iteration 365( 20) number of electron 519.9999807 magnetization
--------------------------------------------
Iteration 365( 21) number of electron 519.9999807 magnetization
--------------------------------------------
Iteration 365( 22) number of electron 519.9999807 magnetization
--------------------------------------------
Iteration 365( 23) number of electron 519.9999807 magnetization
--------------------------------------------
Iteration 365( 24) number of electron 519.9999807 magnetization
--------------------------------------------
Iteration 365( 25) number of electron 519.9999807 magnetization
--------------------------------------------
Iteration 365( 26) number of electron 519.9999807 magnetization
--------------------------------------------
Iteration 365( 27) number of electron 519.9999807 magnetization
--------------------------------------------
Iteration 365( 28) number of electron 519.9999807 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -5.1849207 -6.8826506 -1.5242304 1.3290945 6.0515529 -11.7366295
in kB -9.7092665 -12.8884302 -2.8542691 2.4888583 11.3321193 -21.9779761
external PRESSURE = -8.4839886 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.01 kB
total pressure = -2.47 kB
Total+kin. -2.705 -6.607 1.903 2.428 11.001 -22.644
energy-cutoff : 400.00
volume of cell : 855.59
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.82831 3.89976 0.24959 0.209547 -2.129103 0.093978
1.50239 1.56468 1.58934 0.341431 0.221364 1.524990
3.57959 3.66967 2.95957 1.027647 -0.660585 -0.735008
1.50437 1.64906 4.22086 -0.182894 -1.200959 0.117980
3.87348 3.83335 5.58758 1.332436 -0.475403 -2.076007
1.41625 1.65167 6.88029 0.505569 0.672889 -0.166622
3.68527 3.68478 8.25906 0.234107 -1.494587 -0.488523
1.50002 1.64547 9.63890 -0.043081 1.075361 -1.223787
4.41689 8.49810 0.14894 0.326808 0.237789 1.768769
1.73384 5.88082 1.51881 1.028508 1.111044 0.799053
3.83201 8.01326 2.93539 1.280055 0.077313 1.082358
1.78609 5.98795 4.15674 0.617166 -0.582178 0.735754
4.69890 8.53784 5.61608 -1.474673 0.563341 -2.544360
1.88617 5.99946 6.74595 -1.349706 -0.250428 -0.549312
3.98172 8.02830 8.14357 -0.251174 0.098778 1.558265
1.89979 6.13898 9.65242 -0.346345 -1.211992 -0.400782
8.64205 4.38307 0.28554 -0.180155 -1.129216 0.873169
5.81806 1.63212 1.46059 -1.230255 -0.665818 2.438093
8.05792 3.75536 2.81233 0.610340 -0.774068 3.306901
6.02183 1.83814 4.37132 -0.888187 -0.474392 -1.497338
8.63534 4.34488 5.60135 -0.321967 -1.498680 -1.036986
6.00718 1.63918 6.93614 0.307985 2.463120 -1.073370
8.01860 3.79735 8.32273 1.627921 0.706357 -1.736018
5.95768 1.82370 9.67365 0.384563 0.425970 0.433957
9.11640 8.84391 0.27052 -0.716412 0.713578 2.605263
5.80748 6.01488 1.25965 -1.279546 -1.081141 -0.474487
8.82235 8.61041 3.04088 1.255122 -0.335902 -0.046185
6.46852 6.20934 4.14111 -0.136229 0.565472 1.609115
9.14505 8.79274 5.64660 2.597805 -0.080800 0.361717
6.07823 5.93535 6.71531 1.013623 -0.847801 -1.757033
8.80952 8.47098 8.35386 0.287478 -0.381944 -0.803366
6.64141 6.42971 9.46544 -0.391356 -0.592235 -2.074849
0.63424 0.69677 5.50135 -0.878487 0.103731 1.598324
2.94111 4.53714 1.53584 -0.961738 0.201489 0.672300
4.44735 2.77072 1.45744 -0.099277 -0.280951 0.533634
2.18943 2.36434 0.25319 0.564051 -0.864284 -0.270480
0.93502 0.74830 2.93643 -0.519195 0.080622 -0.292043
2.86546 4.56047 4.26594 1.351557 -1.289916 0.442270
4.47211 2.72901 4.33142 0.701079 0.189048 1.433241
2.40634 2.41693 2.98887 0.388849 0.731205 -1.805007
0.51421 0.73869 0.31489 -0.399212 -0.276405 -1.212285
2.98435 4.58831 6.73082 -1.800652 1.335835 1.933717
4.57081 2.91089 6.93600 0.515783 -0.683537 -0.081486
2.32798 2.31682 5.55366 -0.817647 0.391079 1.167633
0.74882 1.06705 8.28627 0.751586 0.960513 -0.555554
2.85126 4.61832 9.74551 -0.132098 0.152478 -1.026499
4.56278 2.88108 9.58485 -0.142389 0.376161 0.421125
2.38509 2.71066 8.24161 -1.916772 -2.598486 0.044611
0.79381 5.08581 5.46581 0.873219 0.947431 0.018635
2.75508 0.17119 1.63033 -1.244940 1.735978 -1.886306
4.91878 7.48248 1.48412 0.459845 -1.305079 -0.574533
2.64538 6.72542 0.25765 -0.422644 0.044198 0.395273
0.98131 5.25615 2.87090 -0.659562 0.640327 -0.362370
2.69441 0.15063 4.30693 1.524386 -0.431335 0.369521
5.14057 7.55992 4.16284 -0.030947 -0.121690 0.694563
2.94941 6.60807 2.91150 -1.301342 1.569652 -0.297922
0.82822 5.12075 0.22510 -0.503397 0.583374 0.577778
2.83597 0.23608 6.92783 -0.396886 0.403677 0.251551
4.99776 7.36993 6.85592 0.062434 0.032794 0.573157
2.63801 6.71625 5.45957 0.186993 -0.173433 0.324871
0.97769 5.21789 8.19250 1.133089 2.763872 -0.146169
2.61478 0.20723 9.59132 -0.038801 0.630785 -0.747216
4.93606 7.51101 9.48901 1.852573 -0.293416 0.102231
2.77941 6.87857 8.19962 -1.537293 -1.211992 0.035696
5.12965 0.73036 5.74254 -0.441607 -0.559042 -0.367020
7.47783 4.68195 1.59428 0.631341 1.235542 -3.197227
9.28090 3.36460 1.68276 -0.433666 -1.139330 -0.582297
6.62280 2.49729 0.34650 0.239874 0.320073 -2.527657
5.23312 0.78113 2.97999 1.291319 -0.993441 0.484197
7.53579 4.78437 4.25516 0.484688 0.545735 -0.869523
9.17931 3.24677 4.20037 -0.855216 0.420029 1.448540
6.75575 2.65166 2.93488 -0.222170 -0.954486 0.511672
4.84892 0.71554 0.19602 1.072607 0.029980 -0.819305
7.58003 4.78257 6.88368 -0.535144 0.681102 0.109561
9.15369 3.29273 6.97140 0.380982 -0.227027 -0.097642
6.73168 2.54383 5.68974 -0.439096 0.135172 -0.285706
5.38759 0.82354 8.36014 -0.764588 -0.218333 -1.453293
7.74142 4.99668 9.56021 -0.662080 0.648762 1.030936
9.24827 3.44131 9.62786 -0.954894 -0.951286 0.850251
6.81728 2.67923 8.26230 -0.689775 -0.373603 1.117880
5.21292 5.11895 5.49908 0.070701 -0.178218 0.526102
7.79322 9.18910 1.30604 -0.153031 -0.847777 -0.650526
9.68412 7.82755 1.70394 -0.288116 0.090474 -0.112156
6.91145 6.75573 0.33834 0.536298 0.459342 -0.755039
5.83275 5.76587 2.78277 -0.545168 -0.653119 0.568190
7.23790 0.42217 4.54336 -1.040670 0.799212 -1.502278
9.71879 7.81875 4.30145 -0.051598 0.251274 -0.529081
7.50149 7.46005 3.12133 -0.336332 -0.204575 -1.256859
5.02304 5.03838 0.21114 1.803134 1.298205 0.442795
7.43750 0.54124 6.89767 -1.277148 -0.070874 2.686219
9.54715 7.56822 6.72697 -0.388992 -0.829252 0.887150
7.00476 6.80059 5.57496 0.037858 0.210486 1.078858
5.93696 5.51822 8.26803 0.027976 1.853728 0.544625
7.43659 0.68265 9.57916 0.438693 -0.316339 0.586689
9.48030 7.62085 9.96809 0.649724 -0.456931 -1.544250
7.42001 7.52801 8.46452 -0.370776 -0.121206 -0.221334
7.33125 7.50415 2.12853 -0.052382 -0.563874 0.472867
1.39981 4.36360 8.34631 0.272108 -1.477479 -0.019548
8.14959 1.04484 2.65231 0.004974 0.181670 0.369111
1.13627 8.36982 8.12794 0.272717 -0.337981 0.341445
4.84445 4.27513 2.98266 -0.288557 0.568967 -0.171950
4.43029 4.75145 8.39894 1.318319 2.198461 -0.141229
6.39049 8.65470 3.16309 -0.712710 2.652272 -0.514393
6.71093 8.83067 8.32887 -0.789531 -0.519027 0.586719
-----------------------------------------------------------------------------------
total drift: -0.001637 -0.003845 -0.016914
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -739.9136004615 eV
energy without entropy= -739.9442911511 energy(sigma->0) = -739.92383069
d Force =-0.6048656E+00[-0.551E+01, 0.430E+01] d Energy =-0.6535348E+00 0.487E-01
d Force = 0.7648050E+00[-0.249E+02, 0.265E+02] d Ewald = 0.4817112E+01-0.405E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 234972 0
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 366 -------------------------------------------
RANDOM_SEED = 569612804 235614 0
--------------------------------------- Ionic step 367 -------------------------------------------
RANDOM_SEED = 569612804 236256 0
--------------------------------------- Ionic step 368 -------------------------------------------
RANDOM_SEED = 569612804 236898 0
--------------------------------------- Ionic step 369 -------------------------------------------
RANDOM_SEED = 569612804 237540 0
--------------------------------------- Ionic step 370 -------------------------------------------
RANDOM_SEED = 569612804 238182 0
--------------------------------------- Ionic step 371 -------------------------------------------
RANDOM_SEED = 569612804 238824 0
--------------------------------------- Ionic step 372 -------------------------------------------
RANDOM_SEED = 569612804 239466 0
--------------------------------------- Ionic step 373 -------------------------------------------
RANDOM_SEED = 569612804 240108 0
--------------------------------------- Ionic step 374 -------------------------------------------
RANDOM_SEED = 569612804 240750 0
--------------------------------------- Ionic step 375 -------------------------------------------
--------------------------------------------
Iteration 375( 1) number of electron 519.9999807 magnetization
--------------------------------------------
Iteration 375( 2) number of electron 519.9999807 magnetization
--------------------------------------------
Iteration 375( 3) number of electron 519.9999807 magnetization
--------------------------------------------
Iteration 375( 4) number of electron 520.0000233 magnetization
--------------------------------------------
Iteration 375( 5) number of electron 520.0000233 magnetization
--------------------------------------------
Iteration 375( 6) number of electron 520.0000232 magnetization
--------------------------------------------
Iteration 375( 7) number of electron 520.0000232 magnetization
--------------------------------------------
Iteration 375( 8) number of electron 520.0000232 magnetization
--------------------------------------------
Iteration 375( 9) number of electron 520.0000232 magnetization
--------------------------------------------
Iteration 375( 10) number of electron 520.0000232 magnetization
--------------------------------------------
Iteration 375( 11) number of electron 520.0000232 magnetization
--------------------------------------------
Iteration 375( 12) number of electron 520.0000232 magnetization
--------------------------------------------
Iteration 375( 13) number of electron 520.0000232 magnetization
--------------------------------------------
Iteration 375( 14) number of electron 520.0000232 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -10.6203705 -9.9136324 3.4129005 -3.8182721 7.4563876 -11.6878385
in kB -19.9248927 -18.5989804 6.4029476 -7.1634660 13.9889398 -21.9275709
external PRESSURE = -10.7069752 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.93 kB
total pressure = -3.78 kB
Total+kin. -12.689 -12.711 14.072 -6.358 13.965 -22.640
energy-cutoff : 400.00
volume of cell : 853.99
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.73022 3.76645 0.27640 0.309498 0.768112 -0.991799
1.52869 1.52268 1.62109 -0.102195 1.405138 -1.230491
3.65665 3.61982 2.96454 2.257569 0.566164 -1.719541
1.49617 1.54529 4.23160 1.388063 1.038682 1.294525
3.90010 3.86554 5.54222 0.190603 -0.150784 -0.935996
1.42124 1.67371 6.90771 2.023517 -0.934126 0.528442
3.76619 3.70070 8.16897 -1.283336 -0.559019 1.347967
1.44626 1.68693 9.59050 1.478577 0.742878 1.428377
4.49260 8.42306 0.14505 -0.063150 1.896071 0.531130
1.74759 5.89776 1.54364 -0.243954 0.528531 -0.191341
3.90458 8.00444 2.92754 -0.166788 0.747007 -0.343714
1.79886 5.95077 4.11401 -0.045764 -0.130477 1.650265
4.75146 8.56561 5.50989 -2.898008 0.092484 2.615144
1.84809 6.01802 6.69656 -0.632932 -0.206280 0.323591
3.91004 8.00654 8.20968 0.762966 0.659589 -0.541751
1.81439 6.04798 9.60097 0.940709 -0.191462 1.203166
8.57568 4.37343 0.29722 1.310774 -1.384278 -0.055127
5.81371 1.69829 1.51172 0.678603 0.100317 -0.620801
8.06731 3.77409 2.84731 -0.558133 0.256618 -0.724486
6.03294 1.76873 4.33471 -0.892956 0.866951 0.083844
8.65809 4.23747 5.54560 0.251521 1.785697 -0.352854
6.06171 1.69375 6.92152 -1.134866 0.421275 0.480251
8.02921 3.81131 8.22077 -0.473688 0.131465 0.941865
5.93363 1.82314 9.69952 -0.004791 -0.941481 -1.739841
9.12053 8.77685 0.33650 -0.559729 0.433826 -1.722762
5.74346 5.99496 1.18704 3.169683 -1.115997 1.461727
8.91733 8.68749 2.95495 -1.693464 -0.389393 0.632271
6.41565 6.19092 4.20494 0.437390 0.561708 -2.209260
9.20068 8.79701 5.63686 -1.075381 -0.638596 0.455807
6.09019 5.94684 6.62606 0.260225 0.723287 0.329978
8.81506 8.46199 8.32002 0.433050 0.266710 1.021883
6.65697 6.39737 9.40688 -0.117422 1.290773 0.540780
0.55616 0.62297 5.63703 1.513910 1.851525 -0.774150
2.95884 4.64178 1.58542 -0.098122 -0.912124 -0.672865
4.45287 2.85672 1.53262 1.200009 -1.543209 -0.757377
2.24683 2.33140 0.35804 -0.053937 0.275360 -3.120610
0.93587 0.78839 2.93067 -1.580769 -1.628845 0.721127
2.96254 4.52054 4.18897 -1.266813 0.526718 1.601293
4.43377 2.71974 4.33187 1.146435 -0.207652 0.642457
2.53290 2.36024 2.80009 -2.150416 0.153586 2.247459
0.52583 0.67463 0.25105 0.345420 0.321222 -0.109436
2.88134 4.60689 6.70382 1.008824 -1.160331 0.715190
4.60857 2.88165 6.81641 -0.828765 0.423819 1.200688
2.18085 2.38685 5.59843 -0.146432 -0.551894 -1.228324
0.83660 1.03233 8.26254 -1.459417 -0.175785 0.184614
2.91170 4.59016 9.64517 -0.657429 0.680700 0.214716
4.48474 2.88125 9.61333 0.806229 0.361822 -0.755696
2.38799 2.59751 8.23752 0.400099 0.555940 -0.488461
0.78662 5.16514 5.43275 -0.295784 -1.805521 -0.395074
2.63257 0.21096 1.51581 2.745689 -2.871337 0.289116
4.88027 7.37727 1.52005 -1.347827 2.424951 -0.771480
2.45357 6.76714 0.26639 1.312805 -0.566663 -0.430418
0.85162 5.30318 2.84440 1.361843 0.292946 0.511111
2.72450 0.19307 4.27492 0.858541 -0.051064 0.306287
5.12363 7.58213 4.19187 0.048448 -1.046089 -0.898112
2.83398 6.74459 2.91061 -0.711806 0.376429 -0.251696
0.73643 5.13440 0.34110 0.492402 -0.213556 -1.387105
2.82150 0.26613 6.94415 -0.202334 -0.192941 -0.659596
5.00811 7.41475 6.87704 -0.139458 -0.437440 -0.557944
2.70649 6.65686 5.46196 -0.530849 0.469393 -1.208027
1.11742 5.28273 8.17947 -1.531556 -2.158980 -0.651306
2.74018 0.20512 9.54933 0.008465 -0.484713 -0.185989
5.10658 7.40708 9.52265 -1.732500 1.267755 -0.301995
2.64992 6.87655 8.22875 1.458279 0.264003 -0.512677
5.10274 0.76246 5.68190 1.005639 0.205941 -0.564820
7.44361 4.75634 1.40986 0.449783 -1.073505 1.875712
9.15543 3.21089 1.64624 -0.376175 0.402120 0.650294
6.62422 2.47519 0.28471 0.105619 0.895512 0.522214
5.31253 0.84058 2.90485 -0.066552 -1.541480 1.196480
7.60940 4.82853 4.14671 0.074240 0.335881 0.890611
9.15297 3.20373 4.28424 -0.020239 -0.539606 -0.262513
6.74014 2.67318 2.91342 -0.121058 -0.227431 0.648180
4.87112 0.81779 0.14933 -0.092500 -1.989921 1.127547
7.60156 4.80739 6.78196 -0.078795 -0.384035 0.313773
9.13221 3.25982 7.00743 0.281282 0.420904 -0.573525
6.69784 2.58480 5.67503 0.480670 0.251553 -1.352370
5.34378 0.83742 8.30262 -0.081353 0.700464 -0.075032
7.77393 5.00435 9.54230 -0.322691 0.014559 -0.947580
9.26142 3.37867 9.69297 -1.358409 0.336855 -0.469903
6.80216 2.64729 8.34377 0.353960 1.682172 -0.760889
5.22423 5.11358 5.43918 0.557445 0.340312 0.287491
7.79822 9.09278 1.31098 -0.945276 1.270505 0.239823
9.57855 7.80589 1.69329 1.618072 -0.446559 -0.401260
6.94027 6.86538 0.30978 -1.232020 -1.228861 -0.184068
5.84300 5.75181 2.78196 0.289781 0.632556 -0.332462
7.19974 0.48412 4.49356 0.978678 -0.157088 0.545634
9.70252 7.85550 4.23950 0.613593 0.604196 0.777579
7.49541 7.50438 3.16442 -1.043495 -0.386349 -2.413131
5.10139 5.04806 0.10679 -1.080683 -1.231953 -0.016465
7.40509 0.60403 6.99072 0.312261 -1.312769 -0.732715
9.54070 7.51753 6.71318 -1.466188 0.417881 -0.173415
6.99342 6.85073 5.57683 0.232116 -0.100093 0.530979
6.01203 5.58489 8.16032 0.249736 0.247117 0.894541
7.52174 0.68955 9.61373 -0.295638 -0.905237 -0.202606
9.54318 7.59234 9.78616 -0.888517 0.417906 0.697203
7.34761 7.60114 8.46000 1.109075 -0.146378 -0.596867
7.29093 7.28191 2.17307 0.850045 0.229107 1.720304
1.22038 4.26296 8.15479 0.400749 1.239131 0.322358
8.08982 1.19392 2.68838 0.233558 -0.568354 -0.037540
1.16235 8.35869 7.98818 -0.583725 0.023890 0.308098
4.87860 4.40241 2.93506 -1.416521 -0.913684 0.371095
4.62046 4.82060 8.12079 -0.863857 -0.500281 0.290303
6.67447 8.80679 2.97178 -0.947689 0.554907 0.018538
6.68866 8.82372 8.41260 -0.827914 -0.424641 -0.124167
-----------------------------------------------------------------------------------
total drift: 0.006381 0.024659 0.014399
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -739.7058355926 eV
energy without entropy= -739.7316727196 energy(sigma->0) = -739.71444797
d Force =-0.2675878E+00[-0.120E+02, 0.115E+02] d Energy =-0.2077649E+00-0.598E-01
d Force = 0.9708687E+01[-0.672E+02, 0.867E+02] d Ewald = 0.2469850E+02-0.150E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 241392 0
maximum distance moved by ions : 0.79E-02
--------------------------------------- Ionic step 376 -------------------------------------------
RANDOM_SEED = 569612804 242034 0
--------------------------------------- Ionic step 377 -------------------------------------------
RANDOM_SEED = 569612804 242676 0
--------------------------------------- Ionic step 378 -------------------------------------------
RANDOM_SEED = 569612804 243318 0
--------------------------------------- Ionic step 379 -------------------------------------------
RANDOM_SEED = 569612804 243960 0
--------------------------------------- Ionic step 380 -------------------------------------------
RANDOM_SEED = 569612804 244602 0
--------------------------------------- Ionic step 381 -------------------------------------------
RANDOM_SEED = 569612804 245244 0
--------------------------------------- Ionic step 382 -------------------------------------------
RANDOM_SEED = 569612804 245886 0
--------------------------------------- Ionic step 383 -------------------------------------------
RANDOM_SEED = 569612804 246528 0
--------------------------------------- Ionic step 384 -------------------------------------------
RANDOM_SEED = 569612804 247170 0
--------------------------------------- Ionic step 385 -------------------------------------------
--------------------------------------------
Iteration 385( 1) number of electron 520.0000232 magnetization
--------------------------------------------
Iteration 385( 2) number of electron 520.0000232 magnetization
--------------------------------------------
Iteration 385( 3) number of electron 520.0000232 magnetization
--------------------------------------------
Iteration 385( 4) number of electron 519.9999964 magnetization
--------------------------------------------
Iteration 385( 5) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 6) number of electron 519.9999961 magnetization
--------------------------------------------
Iteration 385( 7) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 8) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 9) number of electron 519.9999961 magnetization
--------------------------------------------
Iteration 385( 10) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 11) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 12) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 13) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 14) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 15) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 16) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 17) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 18) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 19) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 20) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 21) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 22) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 23) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 24) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 25) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 26) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 27) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 28) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 29) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 30) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 31) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 32) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 33) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 34) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 35) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 36) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 37) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 385( 38) number of electron 519.9999962 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -14.1396777 -8.7470844 6.1128810 -8.3184793 7.7004293 -4.2725473
in kB -26.5083054 -16.3985623 11.4600998 -15.5950366 14.4363497 -8.0099413
external PRESSURE = -10.4822560 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.68 kB
total pressure = -2.80 kB
Total+kin. -18.519 -9.587 19.713 -17.954 14.975 -9.245
energy-cutoff : 400.00
volume of cell : 854.61
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.71366 3.72510 0.17503 1.346009 1.114558 1.301617
1.51205 1.55728 1.62865 0.256904 -0.141371 -1.390726
3.71669 3.55238 2.86154 0.171996 1.049750 -0.281461
1.52011 1.51463 4.28767 -0.650790 0.038893 -0.874922
3.97454 3.88685 5.50264 -0.218744 0.074634 -2.127977
1.51777 1.68123 6.93376 -0.790196 -1.228622 0.849715
3.77649 3.69093 8.14390 -1.483862 0.479368 1.643707
1.43732 1.72677 9.60446 0.840459 0.191604 -0.390850
4.51221 8.55195 0.13479 -0.019250 -1.498065 -0.304138
1.71018 6.03824 1.50639 1.375435 -0.968442 -1.557330
3.92825 8.03678 2.89405 0.596108 -1.005926 -0.993881
1.82123 5.94715 4.07004 -0.610079 -1.015144 0.181834
4.69541 8.59030 5.60280 -1.019324 0.214563 -1.053175
1.78503 5.99424 6.66523 0.133677 -0.568424 -0.832531
3.89855 8.01935 8.22159 2.151888 0.811499 -0.505903
1.84382 5.99674 9.54908 -0.718334 0.708454 1.238191
8.62082 4.31327 0.33573 -0.425747 0.483466 -1.192647
5.98199 1.69728 1.49795 -0.892308 -0.078316 -0.560181
8.05616 3.75889 2.81303 -0.382399 1.111723 0.678725
6.08371 1.76411 4.30465 -1.153394 0.612572 -0.487275
8.63022 4.27606 5.42052 0.136799 0.468722 1.237692
5.96535 1.69543 6.86778 1.100197 1.645925 -0.190481
8.04793 3.74101 8.15710 0.035364 1.540568 1.181937
5.93879 1.73274 9.58690 0.929024 1.127425 2.617080
9.17187 8.79614 0.31848 -1.976228 0.888225 0.017124
5.81912 5.90352 1.19634 -0.306420 -0.347769 0.241999
8.91205 8.67628 2.99663 -2.273482 -0.346103 -0.918494
6.41802 6.26781 4.15585 0.941013 0.556190 -1.579804
9.09438 8.76977 5.66988 1.323420 1.443777 -0.825773
6.12611 5.97883 6.58445 0.678942 0.040351 1.801543
8.81486 8.50633 8.35936 -1.328590 -0.971130 0.132846
6.68645 6.40296 9.40572 -0.008721 0.934390 -0.372694
0.55463 0.72211 5.65206 -0.354362 -1.002731 -1.065302
3.05551 4.55909 1.51527 -1.397475 -0.172117 0.271501
4.53826 2.72830 1.54106 -0.260664 0.074938 -0.810555
2.27353 2.35871 0.19945 0.317735 0.020153 0.911974
0.82897 0.79834 2.93855 1.021365 -1.409937 0.483211
2.87300 4.45326 4.19625 1.078690 -0.419899 0.045137
4.58429 2.67857 4.30628 -1.268052 1.347640 0.571728
2.41577 2.34957 2.82237 0.471041 0.990406 1.320556
0.57631 0.79820 0.23419 -1.158969 -2.279643 0.847138
2.97674 4.55032 6.67438 -1.378611 1.366156 0.620182
4.57803 2.96928 6.87972 1.706773 -1.718243 -1.174484
2.18757 2.36858 5.56439 0.970415 0.158609 -0.644256
0.80787 0.98083 8.32624 0.096990 1.756413 -2.013554
2.83694 4.66343 9.65372 0.768402 -2.001099 -0.455558
4.56427 2.87562 9.57840 -0.820060 0.861981 -1.289076
2.39030 2.67570 8.19852 -0.567560 -0.917100 0.046792
0.74550 5.16225 5.41342 0.284829 -1.095899 -0.552334
3.51889 9.00986 1.48266 -1.370846 2.520737 1.132507
4.86767 7.39756 1.41032 0.537288 -0.508633 0.397862
2.50917 6.74940 0.13750 0.304084 -0.115433 1.135935
0.92135 5.33779 2.77867 0.323399 -0.358577 1.315287
2.83968 0.21496 4.26337 -0.828941 0.278028 -0.225588
5.14643 7.52465 4.15744 -1.218136 0.640293 0.357437
2.71574 6.85119 2.79227 1.017806 0.225485 0.708913
0.75509 5.11509 0.33600 0.124341 -0.343184 -1.112568
2.74167 0.26749 6.86124 0.549228 -0.288378 0.672539
4.99836 7.46536 6.81527 -0.270654 -0.840864 0.343042
2.64713 6.64321 5.32155 -0.338327 0.531819 2.228886
0.96198 5.21922 8.14128 1.678160 -0.751613 -0.415614
2.74215 0.20277 9.45961 -0.974564 1.363506 1.190763
5.13615 7.59379 9.46574 -1.040324 -1.019103 -0.231412
2.74890 6.85705 8.14049 -1.599514 -1.459777 -0.359485
5.11672 0.80253 5.65793 -0.414083 -0.706475 0.155910
7.47138 4.81404 1.49937 1.322766 -1.814747 -0.020915
9.07892 3.19192 1.61734 1.360369 0.035021 -0.092157
6.72202 2.51343 0.23382 -1.365993 -0.621293 -0.695894
5.28902 0.81300 2.90080 -0.070746 -0.151410 0.592041
7.64918 4.88451 4.09067 -0.244072 0.148750 0.817445
9.11650 3.17144 4.15820 0.029273 0.827657 1.415520
6.80389 2.64035 2.87798 -0.873144 -0.613027 0.517527
4.85558 0.77306 0.14356 1.737139 0.610324 -0.247336
7.61739 4.80613 6.78913 -0.252965 -0.271462 -0.754769
9.21044 3.27811 6.97041 -0.357614 0.349091 -0.114960
6.75673 2.66109 5.57146 -0.790784 -1.306487 0.895781
5.31952 0.85917 8.26019 -0.513991 -0.093406 -0.824532
7.85878 4.99518 9.46965 -1.588242 0.568661 -0.121170
9.20163 3.33505 9.71098 -0.019276 -0.303273 -1.064833
6.76079 2.66135 8.27517 0.767042 0.679783 -0.705231
5.31604 5.10756 5.42098 -0.650648 -0.038941 -0.061590
7.71438 9.13501 1.30996 1.779328 -0.201553 -1.083340
9.60195 7.78371 1.64388 0.163255 1.667592 -0.016247
6.89174 6.73731 0.29663 0.820771 0.711660 -0.507092
5.88680 5.81758 2.76424 -1.088139 -0.719594 -0.396041
7.16894 0.45955 4.50219 1.080550 -0.243093 -0.094757
9.71179 7.92072 4.20149 0.806033 -0.581536 2.474558
7.50007 7.49815 3.09653 -0.327505 -0.775339 -0.780918
5.10716 4.93669 0.16103 -0.633553 -0.566285 -0.535560
7.32756 0.54955 6.93314 0.445703 -0.124258 0.524231
9.42077 7.53032 6.72673 0.590582 -0.543936 0.159964
6.98968 6.88084 5.52449 1.068799 0.293570 1.370016
6.00433 5.71502 8.14944 -1.131438 -1.347512 -0.687947
7.40948 0.60126 9.66683 0.561647 0.296398 -1.390830
9.49513 7.60231 9.83917 -0.256409 -0.332619 -0.267264
7.28441 7.65146 8.41569 2.157956 0.366852 -0.252035
7.29900 7.15702 2.17684 0.945329 0.645611 0.800754
1.25184 4.20678 8.17217 -0.156406 1.671930 -0.041054
8.04201 1.13931 2.61549 0.315053 -0.490130 0.180009
1.16291 8.28966 8.16484 -0.037719 0.135567 -0.607411
4.80584 4.43923 3.03436 -0.246255 -0.333624 -0.027174
4.36683 4.92958 8.24435 0.971518 0.442501 0.235826
6.41718 8.75082 2.88025 0.332196 0.654447 0.298519
6.62769 8.72539 8.33993 -0.398660 -0.713824 -0.000415
-----------------------------------------------------------------------------------
total drift: 0.000516 0.012871 -0.018004
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -739.9297130979 eV
energy without entropy= -739.9665400076 energy(sigma->0) = -739.94198873
d Force = 0.4435142E+00[-0.931E+01, 0.102E+02] d Energy = 0.2238775E+00 0.220E+00
d Force =-0.2113378E+02[-0.110E+03, 0.676E+02] d Ewald =-0.3088358E+02 0.975E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 247812 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 386 -------------------------------------------
RANDOM_SEED = 569612804 248454 0
--------------------------------------- Ionic step 387 -------------------------------------------
RANDOM_SEED = 569612804 249096 0
--------------------------------------- Ionic step 388 -------------------------------------------
RANDOM_SEED = 569612804 249738 0
--------------------------------------- Ionic step 389 -------------------------------------------
RANDOM_SEED = 569612804 250380 0
--------------------------------------- Ionic step 390 -------------------------------------------
RANDOM_SEED = 569612804 251022 0
--------------------------------------- Ionic step 391 -------------------------------------------
RANDOM_SEED = 569612804 251664 0
--------------------------------------- Ionic step 392 -------------------------------------------
RANDOM_SEED = 569612804 252306 0
--------------------------------------- Ionic step 393 -------------------------------------------
RANDOM_SEED = 569612804 252948 0
--------------------------------------- Ionic step 394 -------------------------------------------
RANDOM_SEED = 569612804 253590 0
--------------------------------------- Ionic step 395 -------------------------------------------
--------------------------------------------
Iteration 395( 1) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 395( 2) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 395( 3) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 395( 4) number of electron 520.0000315 magnetization
--------------------------------------------
Iteration 395( 5) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 395( 6) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 395( 7) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 395( 8) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 395( 9) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 395( 10) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 395( 11) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 395( 12) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 395( 13) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 395( 14) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 395( 15) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 395( 16) number of electron 520.0000316 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -14.5066775 -4.5145906 -4.9292387 -1.7748988 1.7974196 -6.9876715
in kB -27.1885628 -8.4612917 -9.2384293 -3.3265333 3.3687421 -13.0963652
external PRESSURE = -14.9627613 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.50 kB
total pressure = -8.47 kB
Total+kin. -19.883 -1.322 -4.199 -3.976 4.324 -12.594
energy-cutoff : 400.00
volume of cell : 854.85
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.83372 3.82390 0.16639 -1.524284 -1.601268 0.078975
1.51679 1.59024 1.61765 -0.516536 -0.370064 0.127997
3.72935 3.55727 2.77376 -0.221717 0.905362 1.144678
1.53578 1.45094 4.27050 0.603487 1.698369 0.425917
3.94611 3.88926 5.47394 -0.310458 1.111665 -0.494495
1.49422 1.67626 6.92071 -0.002088 0.796423 -1.934864
3.75173 3.71219 8.18312 -0.845051 -0.190912 -0.411546
1.52219 1.74575 9.54628 -1.109493 -0.991421 -0.172071
4.53156 8.58131 0.12912 -0.106552 0.774917 1.297790
1.75476 6.06788 1.44613 -0.703490 -1.041549 1.941158
3.98050 7.96813 2.82095 -1.283835 0.375483 0.077870
1.82354 5.95204 4.06377 0.611396 0.680096 2.265081
4.64370 8.53953 5.58721 -1.130187 -0.710728 -0.459403
1.80189 5.92486 6.62722 -1.027414 0.279261 1.344908
3.94286 8.06327 8.20557 -0.546155 -1.750279 -0.836009
1.84390 6.04903 9.54455 -0.330130 -0.829451 -0.411339
8.63314 4.32190 0.20749 0.962876 0.157515 1.691872
5.98790 1.71090 1.45583 -0.439806 -0.912569 0.665495
8.13300 3.73985 2.82771 -0.320301 0.453048 0.784019
6.01081 1.80087 4.27259 0.236171 0.488408 0.939782
8.64692 4.34141 5.44862 0.029405 -0.541637 -0.167253
5.95349 1.74473 6.84839 0.134388 0.591740 -0.641238
8.10828 3.81404 8.20985 -0.643097 -0.371269 -0.629969
6.02591 1.75497 9.57784 -1.669556 0.541643 -0.707987
9.11428 8.87453 0.27235 1.360577 -0.888048 0.697985
5.94670 5.80523 1.19159 -0.982001 -1.022854 0.024911
8.86530 8.62998 2.99497 1.991324 -0.327199 0.458468
6.43324 6.37444 4.07616 1.654448 -0.534727 2.559775
9.13772 8.81020 5.67590 1.448224 -0.431749 -0.605583
6.20825 5.91352 6.64174 -1.629598 -0.116769 -0.142954
8.79557 8.56365 8.35175 0.705449 -2.326339 -0.800229
6.69471 6.48011 9.35261 -0.150829 -0.257347 -0.858732
0.53010 0.74135 5.55687 0.686718 -0.013948 0.875668
2.93787 4.49676 1.49666 0.331925 -0.118966 -0.383061
4.61617 2.69693 1.40193 -2.243711 1.669046 0.909166
2.27600 2.30193 0.21261 -0.219902 0.163645 0.541542
0.90837 0.73160 2.98148 0.028850 0.282705 -2.193334
2.92202 4.49729 4.18649 1.316347 0.225799 -0.174056
4.57972 2.77432 4.31486 -0.547996 -0.092383 -0.713872
2.43374 2.40863 2.87000 -0.082732 0.050447 -0.079328
0.44120 0.75303 0.23926 1.422802 0.098891 -0.392971
2.94399 4.55078 6.80222 -0.461184 0.563568 -1.743781
4.58619 2.97578 6.76579 0.159783 -1.275186 2.136777
2.24564 2.41958 5.54111 -0.653827 -1.733313 0.036981
0.72443 1.09320 8.21172 0.142841 0.145057 1.072498
2.81638 4.54609 9.59939 -0.263460 0.082173 0.540376
4.57856 2.89211 9.51099 -0.044523 -0.781866 0.108402
2.33457 2.64620 8.20493 0.873493 -0.440397 -0.144822
0.82732 5.07986 5.32962 -0.057491 -0.265814 0.947049
2.74692 0.21656 1.56984 0.695533 -0.316995 -1.399258
4.93899 7.36590 1.36058 -0.457788 0.553209 0.852833
2.58495 6.70179 0.13549 0.680977 0.402567 0.290052
0.94440 5.38980 2.82136 -0.246664 -0.442927 -1.761921
2.77969 0.19991 4.21892 0.728388 -0.120132 1.216684
4.98884 7.48193 4.14082 2.348056 -0.518198 0.249861
2.73595 6.83776 2.82578 1.644985 0.251222 -0.676422
0.76373 5.14720 0.31125 -0.450115 -0.788535 -1.469990
2.78807 0.20220 6.86770 -0.986895 1.053002 0.657997
4.97451 7.33071 6.81976 -0.313299 0.970420 0.057708
2.59301 6.70848 5.47075 1.111800 -0.357966 -1.734798
0.94156 5.20304 8.07971 1.197140 -1.554299 0.647292
2.65324 0.36595 9.50847 1.262312 -1.836841 -0.139476
5.04600 7.63658 9.47588 -0.007903 -0.454410 -0.322859
2.74814 6.71862 8.10770 0.073467 1.939095 1.444046
5.05224 0.71949 5.71290 0.767408 0.191821 -1.167644
7.55398 4.66107 1.49305 -1.639363 1.324996 -1.252616
9.15972 3.21236 1.55621 1.207799 -0.432949 0.732185
6.71263 2.40932 0.17340 1.014566 2.269366 0.018320
5.22746 0.89378 2.95251 1.382735 -2.038764 -0.471520
7.66701 4.91062 4.09320 -0.727517 0.617429 0.446446
9.08331 3.22727 4.15310 1.004959 -0.532397 1.430119
6.82329 2.61244 2.88447 -0.533190 -0.229411 -0.312410
5.00707 0.79370 0.20899 -0.988103 -2.064153 -1.647039
7.56548 4.77762 6.80489 0.349627 0.505399 -0.543308
9.21630 3.34390 6.94109 -0.332804 0.462755 -0.654030
6.68399 2.58491 5.59433 0.379300 -0.547749 -0.599057
5.27606 0.81466 8.19042 0.416762 0.720373 0.876072
7.76083 5.00140 9.51869 -0.006496 -0.282098 -0.735824
9.15078 3.27290 9.65299 -0.376987 1.214934 -0.830269
6.74507 2.70654 8.12379 1.145286 0.338309 2.169749
5.28997 5.10632 5.41814 0.109226 0.405978 0.820162
7.85714 9.12804 1.29835 -2.400431 0.734196 0.900836
9.70818 7.93096 1.59694 0.524278 -1.042595 0.779363
6.93699 6.72329 0.26010 0.101572 0.187108 -0.085010
5.85007 5.72857 2.78287 -0.398034 0.307798 -1.798400
7.23167 0.45544 4.47277 -0.899453 0.266374 0.075326
0.79230 7.52989 4.18657 -1.739248 0.382276 -0.709572
7.57275 7.44653 3.04443 -2.022721 -0.263256 -1.791371
5.03932 4.89627 0.14825 2.952810 2.720689 1.142694
7.38730 0.56364 6.97747 -0.438967 0.585480 -0.705155
9.43822 7.48809 6.65337 0.070779 0.034084 0.917651
7.04647 6.86772 5.57779 -0.380379 0.051599 -1.422464
5.91301 5.63170 8.23246 0.914427 0.656342 -0.710046
7.38424 0.61376 9.62515 -0.026355 0.405728 -1.982400
9.46759 7.61859 9.86924 0.114755 0.140775 -1.328444
7.34984 7.59699 8.34248 0.958975 0.238755 0.164407
7.24208 7.49085 2.04834 0.934136 -0.241510 1.617748
1.39341 4.24078 8.08647 -0.856385 1.667884 0.147055
8.17579 1.09080 2.64614 -0.127738 0.055321 0.184599
1.14669 8.34353 8.06494 -0.323532 -0.468502 0.167459
4.92818 4.35426 2.85062 -1.194956 -0.703884 0.019032
4.48295 4.83777 8.38051 0.479785 0.412930 -0.354831
6.52572 8.88538 3.00772 -0.871024 0.953216 0.068935
6.57286 8.75042 8.21771 -0.458531 0.030408 -0.080670
-----------------------------------------------------------------------------------
total drift: 0.000063 0.011478 0.004069
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.6699921326 eV
energy without entropy= -740.7115883802 energy(sigma->0) = -740.68385755
d Force = 0.5219361E+00[-0.985E+01, 0.109E+02] d Energy = 0.7402790E+00-0.218E+00
d Force = 0.1329317E+02[-0.611E+02, 0.877E+02] d Ewald = 0.1129525E+02 0.200E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 254232 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 396 -------------------------------------------
RANDOM_SEED = 569612804 254874 0
--------------------------------------- Ionic step 397 -------------------------------------------
RANDOM_SEED = 569612804 255516 0
--------------------------------------- Ionic step 398 -------------------------------------------
RANDOM_SEED = 569612804 256158 0
--------------------------------------- Ionic step 399 -------------------------------------------
RANDOM_SEED = 569612804 256800 0
--------------------------------------- Ionic step 400 -------------------------------------------
RANDOM_SEED = 569612804 257442 0
--------------------------------------- Ionic step 401 -------------------------------------------
RANDOM_SEED = 569612804 258084 0
--------------------------------------- Ionic step 402 -------------------------------------------
RANDOM_SEED = 569612804 258726 0
--------------------------------------- Ionic step 403 -------------------------------------------
RANDOM_SEED = 569612804 259368 0
--------------------------------------- Ionic step 404 -------------------------------------------
RANDOM_SEED = 569612804 260010 0
--------------------------------------- Ionic step 405 -------------------------------------------
--------------------------------------------
Iteration 405( 1) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 405( 2) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 405( 3) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 405( 4) number of electron 519.9999908 magnetization
--------------------------------------------
Iteration 405( 5) number of electron 519.9999910 magnetization
--------------------------------------------
Iteration 405( 6) number of electron 519.9999911 magnetization
--------------------------------------------
Iteration 405( 7) number of electron 519.9999911 magnetization
--------------------------------------------
Iteration 405( 8) number of electron 519.9999910 magnetization
--------------------------------------------
Iteration 405( 9) number of electron 519.9999910 magnetization
--------------------------------------------
Iteration 405( 10) number of electron 519.9999911 magnetization
--------------------------------------------
Iteration 405( 11) number of electron 519.9999910 magnetization
--------------------------------------------
Iteration 405( 12) number of electron 519.9999910 magnetization
--------------------------------------------
Iteration 405( 13) number of electron 519.9999910 magnetization
--------------------------------------------
Iteration 405( 14) number of electron 519.9999910 magnetization
--------------------------------------------
Iteration 405( 15) number of electron 519.9999910 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -12.6048284 2.7469387 1.7710543 -5.0305384 1.8804839 -5.4184758
in kB -23.6303235 5.1496973 3.3202028 -9.4307709 3.5253509 -10.1580387
external PRESSURE = -5.0534745 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.00 kB
total pressure = 1.94 kB
Total+kin. -15.996 11.361 10.463 -9.713 4.451 -9.964
energy-cutoff : 400.00
volume of cell : 854.63
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.81418 3.81039 0.14976 -0.055821 -0.084667 0.446853
1.52294 1.58280 1.61653 0.526979 0.512222 -1.364076
3.65438 3.57612 2.79208 1.824766 1.330836 0.044605
1.58372 1.48500 4.24280 -0.971845 -0.823875 -1.722693
3.95544 3.91981 5.49661 0.932137 0.702045 0.206217
1.44264 1.74217 6.88645 0.510222 -1.391389 0.597421
3.76568 3.64480 8.16017 -0.859964 2.467116 2.210177
1.51265 1.65695 9.54703 0.561161 -0.243148 0.126305
4.52868 8.54600 0.19578 0.618688 -0.658506 -1.255326
1.78329 5.99411 1.53813 0.509946 0.046679 -2.178210
3.97986 7.94008 2.77020 0.580969 0.353414 1.122678
1.89995 5.90450 4.17048 -0.437596 -0.271276 -1.464394
4.56569 8.48441 5.59813 0.741440 1.598935 0.098510
1.72593 5.92357 6.66618 1.427176 -0.574829 -0.638730
3.95457 7.91145 8.20019 1.919135 2.578250 0.051782
1.85783 6.10889 9.49804 -0.043833 -0.927481 3.173172
8.62101 4.33132 0.19459 0.791600 -0.102784 0.508990
5.95781 1.72250 1.37850 -0.940315 0.873027 1.950117
8.19533 3.75383 2.89315 -1.905914 -0.371743 -0.173445
5.97210 1.81129 4.27617 0.389316 -1.443388 -0.113760
8.63077 4.30641 5.50669 0.656389 0.396977 -1.175895
5.96862 1.76784 6.86385 -0.089720 -1.051543 -0.667545
8.01614 3.78734 8.25717 1.271057 0.706894 -1.329625
6.00948 1.80045 9.60595 -0.040008 -0.169719 -0.891874
9.11692 8.90238 0.27007 0.110718 -0.098538 0.672787
6.03221 5.72345 1.21696 -0.137550 0.551762 -0.260235
8.95454 8.59723 3.03633 -0.978663 1.739384 -0.270365
6.49929 6.45619 4.05896 0.312694 -0.631647 -0.450269
9.29200 8.79700 5.65353 -2.702215 0.242064 0.287759
6.18100 5.89185 6.56613 -0.176999 0.947255 0.765977
8.79732 8.48808 8.32095 1.675286 -0.179602 -1.402456
6.71986 6.48012 9.37148 -1.550010 -0.622075 -1.910915
0.63296 0.64284 5.55907 0.036904 0.763013 0.574139
2.77997 4.49603 1.49936 2.344606 -0.830077 -0.728168
4.49662 2.69908 1.36715 -0.533001 0.375818 0.192021
2.30170 2.24193 0.26798 -0.557715 1.027077 -1.914825
0.94260 0.69969 2.84137 1.134452 0.236961 2.320741
3.09996 4.54169 4.16743 -1.513423 0.848575 -0.048702
4.50320 2.78346 4.29386 0.495705 -0.540386 0.113550
2.42229 2.43864 2.86781 -0.745443 -0.946188 1.057605
0.50083 0.81274 0.21680 -0.702824 -1.536580 -0.091766
2.92927 4.54649 6.79559 -0.116324 0.342955 -1.091671
4.53516 2.96086 6.88603 2.057537 -1.826393 -2.141232
2.17826 2.32976 5.51814 1.379343 1.064763 0.518509
0.71947 1.10209 8.20105 -0.770446 -0.575335 0.808041
2.78699 4.49373 9.60899 0.330827 0.311072 -0.035196
4.64910 2.82057 9.52315 -2.273279 1.623897 0.192604
2.41950 2.50862 8.17583 0.363247 0.715205 0.586797
0.92256 4.99364 5.37493 -0.930166 -0.406130 -0.026885
2.84630 0.28109 1.50600 -0.528721 -0.545156 1.146760
4.92882 7.36972 1.38962 -0.138617 0.122197 0.744224
2.57006 6.73033 0.21001 -0.205165 -0.722363 -0.919031
0.99021 5.35191 2.79326 -0.895590 -0.458028 2.558834
3.56399 9.02924 4.36081 -0.284731 0.683470 -1.623740
5.03903 7.45211 4.16924 0.844773 0.646807 -0.540429
2.82847 6.76077 2.85716 0.088254 0.305879 -0.175585
0.71980 5.15492 0.16986 -0.245416 -0.414925 0.427601
2.75193 0.21115 6.97219 0.288529 -0.114505 -0.935813
4.96024 7.35666 6.74786 0.401560 -1.115119 1.594982
2.66542 6.63997 5.46584 -0.157631 0.025940 0.373016
0.99523 5.21898 8.08881 -0.433588 1.340998 1.345275
2.76595 0.23861 9.56124 -1.668516 0.211413 -0.986568
5.09138 7.53243 9.45073 0.502082 -0.451963 -0.078892
2.77563 6.82381 8.18410 -2.061843 -1.758466 0.457580
5.09751 0.70843 5.64864 -0.961617 0.057785 -0.459341
7.44612 4.65862 1.38944 1.275033 -0.246875 0.737533
9.26632 3.25807 1.67143 -0.801787 0.947481 -0.889017
6.75439 2.57748 0.17721 -0.982568 -1.302954 -0.035553
5.33107 0.87157 2.85569 -0.863238 -0.570837 0.431072
7.68033 4.89494 4.09911 0.286011 0.246569 0.285739
9.13002 3.19095 4.23315 0.363377 -0.512502 0.436990
6.80658 2.61669 2.88459 0.381238 0.964541 -0.105951
5.00862 0.70070 0.09103 0.737285 0.504294 -0.194626
7.56076 4.80739 6.75421 0.519938 -0.492420 0.001288
9.21410 3.41442 6.90713 -0.224939 -0.770814 0.516745
6.64787 2.55446 5.59407 0.648631 1.572908 0.133111
5.27638 0.87813 8.19097 -0.051633 1.124293 0.347443
7.69563 4.89997 9.48873 -0.251797 2.328044 0.628811
9.11806 3.29989 9.60249 1.323854 0.053763 -0.032741
6.73808 2.80085 8.30092 -0.465780 -1.499122 -1.664554
5.25852 5.14182 5.41784 -0.475169 -1.127903 0.752780
6.93640 0.34174 1.28121 2.707839 -1.358133 -1.885683
0.72589 7.52912 1.60811 -1.265296 0.241184 -0.741239
6.93001 6.77585 0.26279 0.523916 -0.297109 0.454072
5.87547 5.75326 2.79016 -0.391160 -0.262668 -0.456606
7.24061 0.49866 4.50673 0.481449 -0.866922 0.045880
0.71419 7.48789 4.20617 1.107708 -1.394278 0.514556
7.47905 7.50435 2.97445 0.561565 0.745214 -1.664816
5.08702 5.00389 0.13868 -0.867370 -0.883323 0.238595
7.41556 0.60284 6.94365 0.594635 -0.515324 -0.207970
9.49176 7.39160 6.62825 -0.957708 1.181260 -0.639883
7.11296 6.82612 5.50550 -0.515329 0.327476 0.643345
5.99799 5.61603 8.16073 -0.032007 1.067259 -0.400572
7.37597 0.65615 9.42674 0.561435 1.146190 2.902332
9.46324 7.68746 9.83516 0.826402 0.133989 -0.319516
7.45653 7.50423 8.33643 0.144652 -0.044128 -0.109330
7.29068 7.69076 1.92766 0.161154 -0.879612 1.627410
1.28706 4.31162 8.26335 0.448866 -0.902926 -0.004974
8.18137 1.13737 2.79837 -0.380772 -0.968647 -0.603294
1.18648 8.15833 7.93131 -1.287287 0.538369 0.868956
4.94493 4.28008 2.72103 -1.421654 -0.368728 0.086860
4.55677 4.87938 8.39256 -1.064464 -1.513047 -0.345845
6.59808 8.85468 2.86717 -0.544017 0.651644 0.648493
6.47129 8.85375 8.26097 0.190524 -0.859529 -0.205036
-----------------------------------------------------------------------------------
total drift: 0.014528 -0.000461 0.002780
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.4216290798 eV
energy without entropy= -740.4523453424 energy(sigma->0) = -740.43186783
d Force =-0.3861330E+00[-0.111E+02, 0.104E+02] d Energy =-0.2483631E+00-0.138E+00
d Force =-0.1414656E+02[-0.114E+03, 0.854E+02] d Ewald =-0.1229675E+02-0.185E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 260652 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 406 -------------------------------------------
RANDOM_SEED = 569612804 261294 0
--------------------------------------- Ionic step 407 -------------------------------------------
RANDOM_SEED = 569612804 261936 0
--------------------------------------- Ionic step 408 -------------------------------------------
RANDOM_SEED = 569612804 262578 0
--------------------------------------- Ionic step 409 -------------------------------------------
RANDOM_SEED = 569612804 263220 0
--------------------------------------- Ionic step 410 -------------------------------------------
--------------------------------------------
Iteration 410( 1) number of electron 519.9999910 magnetization
--------------------------------------------
Iteration 410( 2) number of electron 519.9999910 magnetization
--------------------------------------------
Iteration 410( 3) number of electron 519.9999910 magnetization
--------------------------------------------
Iteration 410( 4) number of electron 520.0000240 magnetization
--------------------------------------------
Iteration 410( 5) number of electron 520.0000241 magnetization
--------------------------------------------
Iteration 410( 6) number of electron 520.0000241 magnetization
--------------------------------------------
Iteration 410( 7) number of electron 520.0000241 magnetization
--------------------------------------------
Iteration 410( 8) number of electron 520.0000241 magnetization
--------------------------------------------
Iteration 410( 9) number of electron 520.0000241 magnetization
--------------------------------------------
Iteration 410( 10) number of electron 520.0000241 magnetization
--------------------------------------------
Iteration 410( 11) number of electron 520.0000241 magnetization
--------------------------------------------
Iteration 410( 12) number of electron 520.0000241 magnetization
--------------------------------------------
Iteration 410( 13) number of electron 520.0000241 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -20.8091949 -6.2599352 -0.9587777 -6.8945649 -1.4693987 -2.3298438
in kB -38.9874739 -11.7284240 -1.7963367 -12.9174469 -2.7530207 -4.3651244
external PRESSURE = -17.5040782 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.62 kB
total pressure = -9.88 kB
Total+kin. -31.308 -4.374 6.038 -12.082 -2.684 -4.895
energy-cutoff : 400.00
volume of cell : 855.15
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.77530 3.78405 0.13687 0.308747 0.271045 1.239271
1.54373 1.61029 1.59679 -0.714861 -0.505660 -0.755491
3.65366 3.64248 2.85355 1.114287 -0.448547 -0.913029
1.56809 1.50021 4.20487 -0.674176 0.129516 0.425707
4.00499 3.91460 5.47065 -0.262708 0.268818 1.711018
1.44058 1.74371 6.90367 0.825074 -0.971559 -0.559376
3.75989 3.68339 8.16117 -0.113240 1.528642 0.412187
1.52380 1.66810 9.51460 0.780355 -0.573830 1.840623
4.54360 8.50647 0.21200 0.126073 0.087959 -1.915769
1.83455 5.97246 1.56626 -1.292915 0.002149 -1.718679
3.98403 7.95275 2.78591 0.008328 0.599910 1.188531
1.95455 5.89062 4.15568 -0.845155 0.561101 0.608939
4.52855 8.49373 5.57191 0.796960 -0.045677 1.481700
1.73319 5.88774 6.68058 1.078697 1.155110 -0.012853
3.93933 7.90630 8.15830 0.950612 1.323459 1.602868
1.83460 6.10733 9.57138 -0.690588 -0.571874 1.760396
8.64953 4.29931 0.18947 -0.181474 0.771650 0.875356
5.94170 1.76845 1.35273 -0.160883 -0.656970 1.945804
8.17184 3.73473 2.93143 -1.196292 -0.346926 -1.945719
5.98382 1.75723 4.29003 0.186000 1.528561 -0.002263
8.61844 4.28392 5.46086 1.193038 0.735289 0.768631
5.96041 1.73423 6.83139 0.852372 0.266151 0.139954
8.01934 3.78628 8.23301 0.602261 1.059458 -0.271182
5.92597 1.82716 9.60363 1.931222 -0.962171 -0.983119
9.10871 8.91298 0.26824 0.056114 -0.584760 -0.298619
6.07074 5.73564 1.22124 -1.084491 -1.090606 -0.506529
8.92120 8.61279 3.05904 1.367824 -0.132593 -1.142230
6.50914 6.49800 4.03763 1.407524 -0.890485 0.379137
9.25957 8.82091 5.71761 -0.631427 0.222220 -0.575863
6.18710 5.93182 6.53981 -1.737822 -1.198299 0.328466
8.80442 8.43523 8.32856 2.151414 1.682269 0.211707
6.68520 6.46811 9.37154 -1.040494 0.124741 -1.107692
0.65412 0.66018 5.65023 -0.438066 0.306621 -0.712786
2.81429 4.46001 1.49067 1.033159 0.184241 -0.114176
4.45374 2.70996 1.40823 0.130938 0.193639 0.071563
2.30346 2.25749 0.20514 -0.568660 0.909616 -0.678616
0.91602 0.65345 2.85545 0.608923 1.506209 0.817783
3.11359 4.58355 4.19420 -1.494693 0.372996 -0.687166
4.46859 2.78051 4.30809 1.433372 -1.600580 -0.373355
2.39684 2.47297 2.92001 -0.871119 -1.320158 -0.080380
0.46376 0.79668 0.20901 0.806614 -0.146317 0.323076
2.96733 4.60779 6.74458 0.120073 -1.125209 0.556074
4.60225 2.91784 6.86807 0.321247 -0.471246 -0.885668
2.21950 2.38714 5.50918 0.060027 -0.703516 0.446785
0.73579 1.11613 8.24921 -0.912864 -0.523884 -1.248658
2.80789 4.50797 9.60080 0.106411 0.290616 -0.038651
4.58996 2.86778 9.56741 -1.478578 0.753922 -0.658209
2.46216 2.50997 8.13973 0.116622 0.712596 0.812895
1.01208 5.01901 5.39665 -3.489116 -1.999799 -0.318560
2.82349 0.30042 1.49275 0.052973 -0.808395 1.090338
4.90525 7.35981 1.48441 0.565310 0.375140 -0.812462
2.55580 6.70501 0.22137 0.745521 -0.467538 -0.062314
1.01331 5.33429 2.87972 -0.282315 -0.209098 -0.014302
3.53308 9.00901 4.31750 0.864346 0.059030 -1.153792
5.11168 7.41196 4.18208 -1.618857 2.520200 -0.225208
2.81213 6.78142 2.84530 0.523829 0.320046 0.158489
0.69777 5.14791 0.13696 0.360032 -0.488940 1.340722
2.71995 0.20232 6.94595 0.900310 0.034119 -1.256487
4.92285 7.31068 6.77832 0.064242 0.580207 -0.161501
2.69908 6.61661 5.48047 -0.286795 1.054262 0.031782
1.00496 5.22613 8.20944 -0.359815 0.900096 -1.069330
2.73589 0.19823 9.54979 -0.859208 0.267460 -0.551031
5.12359 7.53773 9.48643 -0.153253 -0.761619 -0.520840
2.65799 6.87686 8.22523 0.129354 -1.156516 -0.030823
5.11999 0.66364 5.62765 -1.004746 0.408731 -0.650020
7.42936 4.61886 1.43163 1.439972 0.394003 -0.474721
9.26651 3.33822 1.65366 0.061624 -0.343131 -0.373647
6.71448 2.60752 0.18203 -0.948641 -0.674272 -0.778251
5.32750 0.90064 2.78986 0.072552 -0.900486 2.562997
7.66564 4.87498 4.07981 1.331918 0.297794 1.452670
9.16392 3.11279 4.23511 -0.716874 0.904545 0.199416
6.82614 2.66666 2.88431 -0.456269 -0.370923 0.352522
5.03673 0.67043 0.03647 -0.701744 0.750625 0.677732
7.54996 4.81987 6.77765 1.310191 -0.894358 -1.061901
9.22396 3.41864 6.92035 -0.448116 -0.423507 -0.039786
6.71534 2.62764 5.56384 -0.807258 -0.694957 0.450571
5.31405 0.87800 8.20330 0.003827 -0.647227 -0.220085
7.69727 4.99845 9.48898 0.515110 -0.510723 -0.054484
9.17507 3.30078 9.59130 -0.357576 1.242783 -0.063831
6.72290 2.77373 8.31874 0.470737 -0.283478 -1.645372
5.20851 5.06308 5.40939 2.145332 1.311910 1.623488
6.94954 0.31856 1.18253 0.622829 0.072947 -0.258820
9.73946 7.90378 1.57940 -1.041339 0.100418 1.576159
6.97044 6.78394 0.28703 -0.381885 -0.526088 -0.100539
5.89770 5.70238 2.82720 -0.214117 0.134979 -1.653243
7.24033 0.50396 4.55355 0.231180 -0.549304 -0.855913
9.72659 7.84243 4.28786 0.416412 0.215627 -0.014845
7.44384 7.57220 2.95708 0.488917 -0.104904 0.422734
5.02480 5.00849 0.12197 0.947259 0.347318 1.555465
7.46254 0.58989 6.95440 -0.819713 0.522556 -0.388792
9.48113 7.44437 6.62459 -0.029219 -0.643275 0.902122
7.11566 6.82451 5.54942 -0.303621 0.647720 -1.749300
5.99444 5.69750 8.09264 -0.304339 0.259925 1.469865
7.39140 0.66928 9.51556 0.564528 0.294483 0.035587
9.52749 7.71005 9.80327 0.175254 -0.517098 0.129035
7.42559 7.55207 8.34479 -0.519910 -0.434764 0.238708
7.15305 7.75200 1.99718 0.332450 -0.288938 0.065000
1.44573 4.36645 8.28604 0.002879 -1.056142 0.252871
7.95284 1.08543 2.65376 0.635595 -0.166686 0.238261
1.17669 8.28610 8.06709 -1.410661 -0.064355 -0.203337
4.88418 4.34796 2.85380 -0.549294 -0.224718 -0.470932
4.53078 4.90934 8.31469 -0.500199 -1.270739 -0.039773
6.78998 9.03146 3.11889 -1.281261 0.011857 -1.169266
6.52764 8.76454 8.31063 -0.206981 0.784740 -0.154400
-----------------------------------------------------------------------------------
total drift: 0.005146 0.009180 -0.008983
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.6161572522 eV
energy without entropy= -740.6278170058 energy(sigma->0) = -740.62004384
d Force = 0.2184462E+00[-0.515E+01, 0.559E+01] d Energy = 0.1945282E+00 0.239E-01
d Force = 0.2477201E+02[-0.127E+02, 0.623E+02] d Ewald = 0.1949695E+02 0.528E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 263862 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 411 -------------------------------------------
RANDOM_SEED = 569612804 264504 0
--------------------------------------- Ionic step 412 -------------------------------------------
RANDOM_SEED = 569612804 265146 0
--------------------------------------- Ionic step 413 -------------------------------------------
RANDOM_SEED = 569612804 265788 0
--------------------------------------- Ionic step 414 -------------------------------------------
RANDOM_SEED = 569612804 266430 0
--------------------------------------- Ionic step 415 -------------------------------------------
RANDOM_SEED = 569612804 267072 0
--------------------------------------- Ionic step 416 -------------------------------------------
RANDOM_SEED = 569612804 267714 0
--------------------------------------- Ionic step 417 -------------------------------------------
RANDOM_SEED = 569612804 268356 0
--------------------------------------- Ionic step 418 -------------------------------------------
RANDOM_SEED = 569612804 268998 0
--------------------------------------- Ionic step 419 -------------------------------------------
RANDOM_SEED = 569612804 269640 0
--------------------------------------- Ionic step 420 -------------------------------------------
--------------------------------------------
Iteration 420( 1) number of electron 520.0000241 magnetization
--------------------------------------------
Iteration 420( 2) number of electron 520.0000241 magnetization
--------------------------------------------
Iteration 420( 3) number of electron 520.0000241 magnetization
--------------------------------------------
Iteration 420( 4) number of electron 520.0000164 magnetization
--------------------------------------------
Iteration 420( 5) number of electron 520.0000164 magnetization
--------------------------------------------
Iteration 420( 6) number of electron 520.0000163 magnetization
--------------------------------------------
Iteration 420( 7) number of electron 520.0000163 magnetization
--------------------------------------------
Iteration 420( 8) number of electron 520.0000163 magnetization
--------------------------------------------
Iteration 420( 9) number of electron 520.0000163 magnetization
--------------------------------------------
Iteration 420( 10) number of electron 520.0000163 magnetization
--------------------------------------------
Iteration 420( 11) number of electron 520.0000163 magnetization
--------------------------------------------
Iteration 420( 12) number of electron 520.0000163 magnetization
--------------------------------------------
Iteration 420( 13) number of electron 520.0000163 magnetization
--------------------------------------------
Iteration 420( 14) number of electron 520.0000163 magnetization
--------------------------------------------
Iteration 420( 15) number of electron 520.0000163 magnetization
--------------------------------------------
Iteration 420( 16) number of electron 520.0000163 magnetization
--------------------------------------------
Iteration 420( 17) number of electron 520.0000163 magnetization
--------------------------------------------
Iteration 420( 18) number of electron 520.0000163 magnetization
--------------------------------------------
Iteration 420( 19) number of electron 520.0000163 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -11.3147883 -0.2519272 3.7000181 -0.5719656 -4.6059780 4.7970191
in kB -21.1683930 -0.4713207 6.9222186 -1.0700679 -8.6171433 8.9745546
external PRESSURE = -4.9058317 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.95 kB
total pressure = 2.04 kB
Total+kin. -13.973 6.599 13.503 -0.127 -7.907 9.014
energy-cutoff : 400.00
volume of cell : 856.39
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.80863 3.84784 0.20556 -0.228192 -1.301880 -1.274375
1.52099 1.63815 1.52550 0.969878 -1.371929 0.900495
3.69293 3.64486 2.84797 0.233162 -1.118526 -0.434286
1.54013 1.55954 4.17892 -0.280922 -0.249826 -0.473503
4.00744 3.84336 5.49157 0.206620 0.415912 0.206649
1.46218 1.65443 6.88816 1.293095 1.260069 -1.043079
3.72130 3.76715 8.16496 0.593959 -1.011863 0.850105
1.52120 1.59922 9.54298 0.248506 1.059126 -0.186045
4.54119 8.50521 0.19135 0.426068 0.151620 1.169337
1.83250 5.99872 1.56070 -1.106630 -1.608456 1.148288
3.96397 7.96006 2.84646 1.417737 1.292720 -0.525792
1.90340 5.94017 4.20689 -1.239349 -0.873910 -1.286178
4.53069 8.50041 5.58625 0.768690 0.775699 -1.817454
1.76594 5.89328 6.74985 -0.352440 0.206581 0.010340
3.92832 7.90519 8.23062 -0.055191 0.812156 -0.255965
1.74852 6.07042 9.66378 1.315890 -1.124549 0.495203
8.69241 4.30890 0.20907 -0.509390 0.182682 -0.678458
5.96654 1.84756 1.38028 -1.071033 -1.886116 1.010075
8.16584 3.68602 2.83707 -0.192177 1.005402 0.694211
5.94980 1.76237 4.32791 0.551821 -1.091188 -1.743061
8.62417 4.34546 5.47957 0.785304 -2.212943 -0.270685
6.04678 1.67246 6.77620 -1.109434 0.838023 1.019855
8.05921 3.83946 8.17100 -0.050453 0.037483 0.364947
5.95895 1.83831 9.50589 -0.639213 -0.520666 0.164896
9.12989 8.84068 0.29974 -0.433714 1.270028 -0.156928
6.04339 5.77789 1.17164 1.307808 1.624426 2.566100
8.98675 8.59103 3.05745 -0.296788 0.523355 0.235551
6.52948 6.49584 4.00894 1.051274 0.200008 -0.304947
9.18201 8.81515 5.71727 0.884553 -0.232629 -0.482258
6.10572 5.95986 6.55381 2.163625 1.202344 0.729830
8.86334 8.45929 8.36266 -1.309096 0.630441 -0.763959
6.59258 6.49789 9.38707 1.920151 0.036523 -0.500676
0.60145 0.68613 5.65162 -0.261795 -0.199006 -0.863030
2.87747 4.44282 1.47890 -0.251008 1.005268 0.982796
4.38729 2.67954 1.46860 1.350943 0.643907 -1.066183
2.25736 2.29939 0.11621 0.082413 0.279744 1.233653
0.92716 0.71864 2.81970 -0.829871 0.228712 0.745956
3.03939 4.56704 4.17261 0.242080 -0.251546 1.222450
4.55062 2.72435 4.26713 -0.905509 1.312818 0.157038
2.42681 2.39244 2.91588 0.193866 0.845743 -0.647894
0.54142 0.76707 0.24027 -0.914775 -1.124374 -0.436397
3.06544 4.65034 6.78453 -1.173138 -0.569057 0.123866
4.58750 2.84291 6.76726 -0.583932 0.422553 1.183989
2.27706 2.35833 5.49865 -0.507163 -0.563567 0.759160
0.72466 1.11725 8.21402 0.009675 -0.383487 0.977659
2.81353 4.62212 9.63439 0.700465 0.151103 -0.118967
4.51532 2.93091 9.54318 0.704707 -0.755407 0.707228
2.49853 2.52110 8.24729 -1.113761 0.048491 -1.220576
0.86296 4.84010 5.47257 2.863217 3.736120 0.319199
2.81364 0.19758 1.51960 -0.988440 1.673304 -1.064344
4.98801 7.43087 1.47903 0.413647 -1.101863 -0.078723
2.55397 6.68954 0.28899 0.366041 0.346190 -1.845790
1.01197 5.35283 2.86109 0.313671 -0.006081 0.958113
3.51932 9.01023 4.20408 0.747828 0.174714 2.029379
5.08697 7.49713 4.14064 0.248800 -0.199858 0.164863
2.87104 6.77598 2.83610 -1.402420 -0.984137 0.678465
0.72628 5.07832 0.31411 1.136093 1.929444 -0.911190
2.81705 0.24068 6.82819 -0.961366 0.080616 1.777861
4.89032 7.31375 6.76149 0.580655 -0.117350 0.807118
2.64690 6.63409 5.52527 -0.338872 0.234051 -0.278130
0.96215 5.22629 8.23568 0.442611 -0.874231 -0.221713
2.66053 0.19957 9.55427 1.131293 -1.547448 -1.144806
5.07164 7.36910 9.60415 -1.866174 1.734141 -1.719172
2.60073 6.88528 8.21466 0.934934 -0.515992 0.290728
5.12794 0.62676 5.51630 -0.427730 0.532432 0.479628
7.51285 4.66287 1.36082 0.416176 -0.804779 1.218716
0.31635 2.93298 1.57632 -2.262364 0.186548 -0.110594
6.60777 2.63217 0.06025 0.154976 -0.037479 1.061045
5.29566 0.95154 2.84542 -0.893394 0.974826 0.305761
7.76877 4.89740 4.14825 -1.137782 0.067094 -1.913580
9.21557 3.17141 4.13922 -0.923461 -0.089792 0.871780
6.78761 2.62629 2.88136 1.102835 1.261433 -0.868264
5.01827 0.67008 0.04456 -0.409583 1.130473 -1.099908
7.59601 4.77913 6.72184 -1.516492 1.356503 1.043330
9.25020 3.40156 6.93227 -0.191516 -0.749230 -0.316106
6.63542 2.62798 5.58282 1.164078 -0.404719 -1.240811
5.33610 0.86855 8.11639 -0.319997 -0.980653 1.481122
7.74998 5.06881 9.48154 -0.399142 -0.602147 -0.625052
9.17115 3.37953 9.58185 0.181007 -0.441887 -0.354348
6.79015 2.67556 8.15245 0.680644 1.138451 0.446791
5.29239 5.07258 5.54447 -1.552155 -1.465595 -1.857714
6.95657 0.35846 1.15770 0.892145 0.630148 -0.662811
9.66142 7.82364 1.61785 -0.027620 0.412201 -0.111391
6.96239 6.78943 0.26326 0.277523 -0.225950 0.020240
5.96042 5.73095 2.76340 0.169066 -0.251126 -0.153535
7.28800 0.48519 4.47492 0.110537 0.460229 0.062091
9.70530 7.76645 4.32407 0.975733 0.265457 -0.128534
7.47820 7.64261 2.95702 0.208862 -1.237182 0.565194
5.04670 5.00127 0.30486 -1.296111 -1.498470 -1.839740
7.40680 0.57873 6.90220 -0.165832 -0.281130 0.008808
9.52679 7.48195 6.72333 -0.532464 -1.141761 -0.455902
7.12481 6.92715 5.44297 -1.320307 -1.006678 2.219208
5.94602 5.73132 8.14071 0.534010 0.115187 -1.094451
7.48699 0.66127 9.53386 -0.040314 0.858203 -0.233621
9.62569 7.72063 9.71602 -0.003614 -1.093561 2.637834
7.42937 7.60889 8.46501 -0.728636 -0.191550 -0.430802
7.41989 7.58034 1.96929 -0.455578 -0.255946 -0.205578
1.21266 4.25244 8.39137 -0.082384 0.824750 -0.224063
8.00131 1.04010 2.58168 0.704566 0.183257 0.176011
1.05938 8.37392 8.01494 1.037625 0.541839 -0.303354
4.92097 4.39626 2.88732 -0.944134 -0.458365 -0.293409
4.73506 4.74406 8.41947 -1.131913 -0.663868 -0.555627
6.47803 8.95733 2.83518 0.718247 -1.896890 0.067415
6.61838 8.76162 8.35776 -0.219780 0.271407 -0.489443
-----------------------------------------------------------------------------------
total drift: -0.025436 0.005309 -0.032825
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.3986662053 eV
energy without entropy= -740.4167301648 energy(sigma->0) = -740.40468753
d Force =-0.1771835E+00[-0.104E+02, 0.100E+02] d Energy =-0.2174910E+00 0.403E-01
d Force =-0.4720050E+02[-0.128E+03, 0.337E+02] d Ewald =-0.6071132E+02 0.135E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 270282 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 421 -------------------------------------------
RANDOM_SEED = 569612804 270924 0
--------------------------------------- Ionic step 422 -------------------------------------------
RANDOM_SEED = 569612804 271566 0
--------------------------------------- Ionic step 423 -------------------------------------------
RANDOM_SEED = 569612804 272208 0
--------------------------------------- Ionic step 424 -------------------------------------------
RANDOM_SEED = 569612804 272850 0
--------------------------------------- Ionic step 425 -------------------------------------------
RANDOM_SEED = 569612804 273492 0
--------------------------------------- Ionic step 426 -------------------------------------------
RANDOM_SEED = 569612804 274134 0
--------------------------------------- Ionic step 427 -------------------------------------------
RANDOM_SEED = 569612804 274776 0
--------------------------------------- Ionic step 428 -------------------------------------------
RANDOM_SEED = 569612804 275418 0
--------------------------------------- Ionic step 429 -------------------------------------------
RANDOM_SEED = 569612804 276060 0
--------------------------------------- Ionic step 430 -------------------------------------------
--------------------------------------------
Iteration 430( 1) number of electron 520.0000163 magnetization
--------------------------------------------
Iteration 430( 2) number of electron 520.0000163 magnetization
--------------------------------------------
Iteration 430( 3) number of electron 520.0000163 magnetization
--------------------------------------------
Iteration 430( 4) number of electron 520.0000243 magnetization
--------------------------------------------
Iteration 430( 5) number of electron 520.0000243 magnetization
--------------------------------------------
Iteration 430( 6) number of electron 520.0000242 magnetization
--------------------------------------------
Iteration 430( 7) number of electron 520.0000242 magnetization
--------------------------------------------
Iteration 430( 8) number of electron 520.0000242 magnetization
--------------------------------------------
Iteration 430( 9) number of electron 520.0000242 magnetization
--------------------------------------------
Iteration 430( 10) number of electron 520.0000242 magnetization
--------------------------------------------
Iteration 430( 11) number of electron 520.0000242 magnetization
--------------------------------------------
Iteration 430( 12) number of electron 520.0000242 magnetization
--------------------------------------------
Iteration 430( 13) number of electron 520.0000242 magnetization
--------------------------------------------
Iteration 430( 14) number of electron 520.0000242 magnetization
--------------------------------------------
Iteration 430( 15) number of electron 520.0000242 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -23.9910270 0.8465578 -12.1572216 -7.9395674 -6.4190734 6.2578732
in kB -44.8316028 1.5819474 -22.7179825 -14.8365275 -11.9952076 11.6939757
external PRESSURE = -21.9892126 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.29 kB
total pressure = -15.70 kB
Total+kin. -39.240 8.982 -16.830 -14.061 -12.623 11.644
energy-cutoff : 400.00
volume of cell : 857.38
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.82138 3.81439 0.23517 0.043611 0.141907 -0.341031
1.54539 1.57437 1.56571 -0.675838 -0.004186 -0.625127
3.70318 3.58914 2.84474 2.171676 2.169383 0.648743
1.54605 1.60542 4.15588 -0.378614 -0.620751 1.314493
4.02663 3.80385 5.48241 -0.807526 2.747053 1.113666
1.51333 1.58874 6.86773 -0.476021 0.999751 0.193341
3.69597 3.69228 8.23625 -0.206696 0.239326 -0.199535
1.60214 1.61581 9.56383 -1.076552 0.568066 -0.778159
4.53820 8.52617 0.18810 0.951563 -0.285693 -1.222170
1.78625 5.91511 1.60483 0.567029 0.188355 -0.928685
4.01417 7.99308 2.86311 -1.805832 -1.094536 -0.267721
1.80561 5.96994 4.18022 0.332828 -1.267572 1.189622
4.57874 8.55562 5.54914 -0.188229 -0.812829 2.007693
1.81247 5.98257 6.81800 -0.385096 -0.706186 -0.947779
3.88789 7.90405 8.26868 0.743178 0.952848 -0.674845
1.79561 6.06985 9.72384 0.814862 -1.673104 0.372672
8.70670 4.35198 0.17556 -0.719440 0.234759 1.858552
5.98028 1.79905 1.46043 -0.828198 1.066334 -2.347603
8.19453 3.74686 2.83924 -0.151311 2.033376 -0.553764
5.99170 1.75289 4.25882 1.036601 1.176932 1.072235
8.74043 4.33651 5.44345 0.332191 1.051940 1.050211
5.99998 1.69451 6.81814 0.457991 0.456907 0.096816
8.06307 3.91618 8.20193 0.736528 -0.651282 -1.168995
5.92506 1.90841 9.52671 0.491534 -1.104178 0.444157
9.13729 8.85805 0.33590 -0.768578 1.498422 -1.764748
5.99664 5.89889 1.24198 -0.237130 -2.353313 -0.218372
8.99692 8.68747 3.01384 0.105501 -2.010594 1.413539
6.53498 6.55899 4.04129 1.244183 -1.804950 -0.981418
9.24105 8.78664 5.71491 -1.039276 0.759407 0.282048
6.09093 6.01349 6.58311 -1.119058 -2.530632 -0.271591
8.91376 8.45903 8.45806 -0.149066 1.288910 -2.282532
6.65897 6.44705 9.35121 0.343555 1.364392 3.062104
0.53366 0.73661 5.60403 0.573840 -0.823238 -0.075120
2.95436 4.57599 1.61738 -0.285105 -0.971945 -1.184672
4.43262 2.71493 1.42949 0.448383 -0.552954 0.323243
2.25328 2.36389 0.22877 -0.274149 -0.995271 -0.679117
0.84713 0.76947 2.89702 0.210746 -0.569689 -0.472227
3.02435 4.50815 4.23023 -0.213094 -0.102362 -0.017800
4.59794 2.83603 4.24523 0.530826 -2.056888 0.134090
2.55350 2.29429 2.91156 -1.476057 0.476234 -0.868017
0.53647 0.68888 0.23523 0.430065 0.753483 -0.139184
3.00212 4.65894 6.87932 0.345501 -0.580412 -0.635989
4.45448 2.78127 6.81829 1.215757 0.652380 0.387504
2.30848 2.25999 5.48357 -0.166338 0.657231 1.242287
0.75423 1.07836 8.22954 0.302346 0.417367 1.034115
2.84906 4.59746 9.79938 -0.115528 0.160319 -1.388577
4.47178 2.80697 9.56692 -0.552687 1.222017 0.044330
2.36330 2.60529 8.24060 0.357532 -0.194073 -0.088422
0.95656 5.02799 5.52655 -1.219633 -0.675722 -0.997152
2.69944 0.18915 1.38063 0.324920 -0.169676 2.293358
5.01449 7.43292 1.52500 -0.206768 0.282495 -0.548161
2.47064 6.76737 0.28621 1.324885 -0.439061 1.015767
0.93907 5.30508 2.89121 0.521598 0.481011 0.324358
2.78807 0.21149 4.21729 -0.432657 -0.430299 -1.222724
5.06298 7.43743 4.13633 0.149381 1.535441 0.476716
2.84749 6.70564 2.90378 0.189650 2.005013 -0.161919
0.77478 5.14224 0.31687 -0.601921 -0.408844 -0.453265
2.74398 0.25885 6.94019 0.496455 -0.619504 -0.693605
4.81723 7.29636 6.77545 0.299019 0.863122 0.168984
2.49105 6.75805 5.49263 1.763751 0.282891 0.926406
1.01992 5.24354 8.25438 -0.811517 1.315572 0.359975
3.57869 9.03911 9.57258 -2.005232 2.436683 0.144918
4.89393 7.37801 9.55153 2.776859 -0.341737 0.662620
2.67806 6.78147 8.36355 -0.198230 0.293060 -1.504437
5.10902 0.67563 5.57616 -0.360084 0.233998 -0.694338
7.55027 4.71287 1.46648 1.090632 -0.457097 -1.457114
0.28162 2.94491 1.56238 -0.539477 -1.057076 0.461414
6.56796 2.65177 0.10975 0.412252 -0.312865 0.942494
5.25280 0.93113 2.87225 0.142186 -0.176589 0.129691
7.91079 5.01812 4.01104 -0.444281 -0.837135 1.981290
9.24661 3.17437 4.17973 -0.614872 0.800769 0.206678
6.82629 2.74565 2.89770 -0.713736 -1.572171 -0.631728
4.99005 0.87761 10.71003 -0.163478 -1.702142 0.640348
7.62877 4.93685 6.75915 0.188610 -0.741127 0.006476
9.25456 3.38838 6.90132 -0.551258 0.363460 -0.333962
6.71190 2.57345 5.52375 -0.790341 0.116265 0.977383
5.29278 0.88190 8.21686 1.318719 -0.445710 0.056000
7.73363 5.07474 9.52654 0.500635 -0.609634 -0.759501
9.21989 3.38588 9.60377 -0.590982 0.520219 -0.305412
6.84284 2.76991 8.17490 -1.007382 0.001583 0.157393
5.23329 5.07840 5.42150 0.754754 0.123782 1.885924
6.91320 0.40228 1.12933 0.508049 -0.531726 -0.517073
9.64603 7.88153 1.59395 -0.080772 0.050705 2.132995
6.98368 6.79651 0.27243 -0.749030 0.028225 -1.056595
5.99459 5.70496 2.82551 -0.565504 0.552528 -0.242390
7.31948 0.55235 4.43150 -0.211837 -0.788000 -0.392563
9.72249 7.83927 4.28720 0.047595 0.151399 -0.736961
7.51047 7.57160 2.92033 -0.280347 0.650378 0.288595
5.10219 4.93823 0.23335 0.891170 1.309486 0.685447
7.32139 0.52705 6.84493 1.021911 -0.234437 1.067176
9.43345 7.44042 6.74636 0.244242 0.246919 0.084039
6.97482 6.90097 5.55570 0.895052 1.246749 -0.851520
5.94417 5.74762 8.17067 -0.840129 -1.132434 -2.404503
7.52889 0.77894 9.50819 0.297849 -0.810550 0.523833
9.58072 7.67695 9.86052 -1.021646 -0.053382 0.009679
7.40994 7.62918 8.46939 -0.262853 0.495167 0.251621
7.22858 7.67800 1.93336 0.577853 -0.303419 0.840336
1.17130 4.29937 8.21858 0.635041 -1.528282 0.216897
7.90265 1.07302 2.56267 0.708477 1.822119 -0.603284
1.21475 8.31485 8.10105 -1.112518 -0.410355 -0.046314
5.01978 4.32169 2.74476 -2.139979 -0.770433 0.262266
4.63257 4.68517 8.56275 0.106862 0.063624 -0.791687
6.52125 8.92336 2.95589 0.256766 -0.716318 -0.041241
6.70991 8.69173 8.50068 -0.613563 0.492672 -0.855386
-----------------------------------------------------------------------------------
total drift: 0.007551 0.000068 0.040501
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -739.7434490421 eV
energy without entropy= -739.7678136784 energy(sigma->0) = -739.75157059
d Force =-0.5373288E+00[-0.112E+02, 0.102E+02] d Energy =-0.6552172E+00 0.118E+00
d Force = 0.2604368E+02[-0.479E+02, 0.100E+03] d Ewald = 0.1723787E+02 0.881E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 276702 0
maximum distance moved by ions : 0.93E-02
--------------------------------------- Ionic step 431 -------------------------------------------
RANDOM_SEED = 569612804 277344 0
--------------------------------------- Ionic step 432 -------------------------------------------
RANDOM_SEED = 569612804 277986 0
--------------------------------------- Ionic step 433 -------------------------------------------
RANDOM_SEED = 569612804 278628 0
--------------------------------------- Ionic step 434 -------------------------------------------
RANDOM_SEED = 569612804 279270 0
--------------------------------------- Ionic step 435 -------------------------------------------
RANDOM_SEED = 569612804 279912 0
--------------------------------------- Ionic step 436 -------------------------------------------
RANDOM_SEED = 569612804 280554 0
--------------------------------------- Ionic step 437 -------------------------------------------
RANDOM_SEED = 569612804 281196 0
--------------------------------------- Ionic step 438 -------------------------------------------
RANDOM_SEED = 569612804 281838 0
--------------------------------------- Ionic step 439 -------------------------------------------
RANDOM_SEED = 569612804 282480 0
--------------------------------------- Ionic step 440 -------------------------------------------
--------------------------------------------
Iteration 440( 1) number of electron 520.0000242 magnetization
--------------------------------------------
Iteration 440( 2) number of electron 520.0000242 magnetization
--------------------------------------------
Iteration 440( 3) number of electron 520.0000242 magnetization
--------------------------------------------
Iteration 440( 4) number of electron 520.0000030 magnetization
--------------------------------------------
Iteration 440( 5) number of electron 520.0000028 magnetization
--------------------------------------------
Iteration 440( 6) number of electron 520.0000027 magnetization
--------------------------------------------
Iteration 440( 7) number of electron 520.0000027 magnetization
--------------------------------------------
Iteration 440( 8) number of electron 520.0000027 magnetization
--------------------------------------------
Iteration 440( 9) number of electron 520.0000027 magnetization
--------------------------------------------
Iteration 440( 10) number of electron 520.0000027 magnetization
--------------------------------------------
Iteration 440( 11) number of electron 520.0000027 magnetization
--------------------------------------------
Iteration 440( 12) number of electron 520.0000027 magnetization
--------------------------------------------
Iteration 440( 13) number of electron 520.0000027 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -12.7637085 9.1005654 -10.1157488 0.2353387 -5.3179663 4.2287833
in kB -23.9041026 17.0437023 -18.9449560 0.4407466 -9.9595829 7.9197413
external PRESSURE = -8.6017854 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.10 kB
total pressure = -1.50 kB
Total+kin. -14.985 24.128 -13.641 -0.030 -10.382 8.342
energy-cutoff : 400.00
volume of cell : 855.49
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.81267 3.77514 0.23780 0.728827 0.066767 1.156006
1.61862 1.51346 1.54951 -0.995181 0.393039 0.430556
3.77196 3.65449 2.92504 -1.012224 -1.196255 -0.729984
1.54274 1.58155 4.21056 1.228425 0.466342 0.493348
3.97364 3.87661 5.61009 -0.202622 -0.789935 -1.851214
1.44644 1.64846 6.88578 0.083389 -0.127766 0.592915
3.68470 3.70687 8.23680 0.099629 -0.984280 0.376577
1.57575 1.64875 9.53924 -1.536009 0.236318 -0.398933
4.56318 8.50303 0.12867 -0.961140 -0.999037 0.986484
1.67152 5.90421 1.59633 1.402114 1.253155 0.264761
3.96659 7.96896 2.88244 0.938035 0.554015 0.252447
1.88057 5.96640 4.17798 -0.096135 0.548247 1.194416
4.65559 8.54288 5.63644 -1.751711 0.288913 -1.464531
1.84149 5.92887 6.79555 -1.127331 1.660322 0.800031
3.93082 7.97185 8.22844 -0.568413 -1.054586 0.035704
1.90909 5.96677 9.80375 -0.799734 1.677331 -2.048509
8.72133 4.38886 0.20812 -0.796970 -1.325861 -0.608028
5.99470 1.74987 1.44949 -1.530207 -0.309892 1.107493
8.23980 3.80920 2.80145 0.147626 -0.014301 1.313863
6.07516 1.75720 4.26595 -1.077695 0.605902 -0.001563
8.77924 4.38961 5.50115 -0.648579 -0.229180 0.331968
6.01685 1.76499 6.82475 0.477271 0.283225 0.942480
8.13167 3.92752 8.18808 -1.582496 -0.963600 0.626032
5.95568 1.90746 9.62995 0.547705 -0.265667 -1.649692
9.10763 8.89314 0.25808 1.471103 -0.060736 0.346756
5.97003 5.83337 1.21546 1.044712 1.872842 -0.798941
8.98966 8.69706 3.07773 0.635206 -0.838379 -0.258543
6.60214 6.51825 3.98389 1.135803 0.515814 1.333943
9.23723 8.81046 5.69266 -0.713795 -1.258024 1.193682
6.04922 5.89517 6.55133 2.307540 2.105871 1.607474
8.81753 8.51497 8.38167 0.929414 -0.696790 0.151983
6.67118 6.48055 9.40054 -0.446900 -0.638526 -1.027767
0.53205 0.66807 5.60733 1.349825 1.114935 0.022256
2.87724 4.53541 1.58796 1.015755 -1.173787 -0.596630
4.47547 2.64209 1.46200 -0.087056 1.269811 0.297295
2.23084 2.28103 0.14813 1.621891 1.091683 0.811561
0.98194 0.74444 2.92771 -1.725012 -0.994862 -0.733203
2.90920 4.45196 4.24885 1.250643 0.832768 0.546753
4.56595 2.77003 4.27785 0.073953 0.513538 0.351365
2.51045 2.35556 2.82281 -0.187827 0.590687 1.224068
0.55714 0.75702 0.24631 -0.652346 -0.905141 -0.242486
2.87717 4.51596 6.83319 0.506433 0.635672 -0.395398
4.53226 2.78492 6.83931 -0.268313 0.659138 0.171437
2.22908 2.36286 5.59770 0.065714 -0.588565 -1.122589
0.73594 1.12061 8.25987 -0.329537 0.126577 -0.941508
2.96615 4.62258 9.72737 0.031461 -0.523434 -0.444012
4.46258 2.87771 9.60357 0.945375 -0.276791 -0.163443
2.32800 2.68048 8.23559 0.304943 -0.542722 0.370533
0.90698 5.10360 5.49151 -0.397196 -0.244209 0.298180
3.54080 8.95956 1.52661 0.213540 1.631762 -0.534424
4.96437 7.35186 1.44842 0.252505 -0.149395 0.189269
2.59157 6.62072 0.36157 -0.015635 0.852677 -0.228863
0.89882 5.34582 2.93765 0.613584 -0.567919 -0.100885
2.79419 0.22142 4.27056 -0.016357 0.152936 0.083381
5.10928 7.52628 4.15767 0.946432 -0.643208 -0.719397
2.82976 6.84026 2.89707 -1.517374 -2.117612 0.977225
0.76688 5.14924 0.28783 0.088984 -0.600099 0.515082
2.76137 0.26662 6.94032 -0.082842 0.971797 -0.606441
4.77752 7.31210 6.76159 1.511092 -0.516028 0.932023
2.59822 6.75928 5.56304 0.158387 -1.156640 -0.762824
1.01820 5.27744 8.45185 -0.081915 -2.123843 -2.664512
2.68612 0.28344 9.41600 1.114991 -1.082016 1.538851
5.06371 7.48434 9.57564 -0.893857 -0.026405 -1.617766
2.73956 6.70828 8.30789 0.764682 1.491224 -0.223585
5.11560 0.72329 5.55161 0.913646 0.562989 0.838447
7.63834 4.74292 1.45106 0.014081 -0.074642 0.108719
0.34650 2.88796 1.55607 -1.782139 0.525640 0.231179
6.63749 2.58889 0.23471 0.387143 0.596608 -1.288627
5.34467 0.85893 2.88245 -0.064838 0.922726 0.061232
7.82921 4.94467 4.17247 -1.061488 0.482885 -0.884566
9.24076 3.20921 4.24622 -0.264477 0.395348 -0.545899
6.88904 2.67928 2.87476 -0.463889 -0.101102 -0.098834
4.99123 0.80406 10.71989 0.954477 1.049444 -0.148500
7.63372 4.90138 6.83789 0.393197 0.147337 -1.523005
9.25071 3.40499 6.89142 -0.280797 0.123813 0.130644
6.71700 2.60400 5.53310 0.200979 -0.357065 0.620945
5.39091 0.92399 8.23063 -0.764778 0.009757 0.879401
7.71571 5.04981 9.53595 0.011364 0.324879 -0.352225
9.16830 3.42959 9.56713 0.643713 -0.114133 0.758652
6.76050 2.82601 8.20214 0.654739 0.522361 0.310853
5.23806 5.05248 5.49887 -1.745347 -1.749828 -0.568612
7.69483 9.16247 1.13693 1.089296 -0.724808 0.945158
9.69797 7.91832 1.74567 0.023134 0.080305 -1.885108
6.96860 6.83815 0.24255 -0.831992 -1.484441 1.324112
5.97001 5.69046 2.79007 0.546829 0.394022 0.819277
7.26235 0.40707 4.45935 -0.006765 1.572391 0.230988
9.75340 7.83130 4.24484 0.919589 0.117518 1.964614
7.55568 7.58372 2.94775 -0.435125 -0.183884 -1.068700
5.23040 4.84690 0.21202 -1.381936 -0.098340 0.134845
7.39561 0.59004 6.98701 -0.003878 0.935762 -2.041155
9.45641 7.53915 6.78491 0.606240 -0.930117 -0.152340
6.96760 6.95112 5.57496 -0.443332 -1.325582 -0.884721
5.90255 5.73102 8.13724 0.586614 0.829387 0.929211
7.59870 0.85260 9.53136 -1.550994 0.387899 -0.143586
9.47551 7.67673 9.92117 0.682027 -0.771042 0.735681
7.37470 7.64819 8.51441 0.466796 0.443469 -0.521681
7.50156 7.83831 1.85133 -0.550241 -0.327274 1.022235
1.30546 4.29501 8.35137 -0.329903 0.896497 0.514698
8.07705 1.16920 2.53575 0.079622 -0.115076 -0.076967
1.11674 8.29145 8.32947 0.385443 -0.166196 -0.704979
4.94034 4.48536 2.80237 -1.369846 -0.940302 0.236661
4.69220 4.63993 8.17660 0.044552 0.291875 0.138382
6.53763 8.79695 2.97512 0.188985 -0.494933 0.033373
6.65168 8.82797 8.54742 -0.366165 -0.136591 -1.001681
-----------------------------------------------------------------------------------
total drift: -0.000886 -0.004626 0.010648
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.4531990865 eV
energy without entropy= -740.4649344062 energy(sigma->0) = -740.45711086
d Force = 0.7297191E+00[-0.959E+01, 0.111E+02] d Energy = 0.7097500E+00 0.200E-01
d Force =-0.3786947E+02[-0.114E+03, 0.388E+02] d Ewald =-0.1710320E+02-0.208E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 283122 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 441 -------------------------------------------
RANDOM_SEED = 569612804 283764 0
--------------------------------------- Ionic step 442 -------------------------------------------
RANDOM_SEED = 569612804 284406 0
--------------------------------------- Ionic step 443 -------------------------------------------
RANDOM_SEED = 569612804 285048 0
--------------------------------------- Ionic step 444 -------------------------------------------
RANDOM_SEED = 569612804 285690 0
--------------------------------------- Ionic step 445 -------------------------------------------
RANDOM_SEED = 569612804 286332 0
--------------------------------------- Ionic step 446 -------------------------------------------
RANDOM_SEED = 569612804 286974 0
--------------------------------------- Ionic step 447 -------------------------------------------
--------------------------------------------
Iteration 447( 1) number of electron 520.0000027 magnetization
--------------------------------------------
Iteration 447( 2) number of electron 520.0000027 magnetization
--------------------------------------------
Iteration 447( 3) number of electron 520.0000027 magnetization
--------------------------------------------
Iteration 447( 4) number of electron 519.9999952 magnetization
--------------------------------------------
Iteration 447( 5) number of electron 519.9999953 magnetization
--------------------------------------------
Iteration 447( 6) number of electron 519.9999954 magnetization
--------------------------------------------
Iteration 447( 7) number of electron 519.9999954 magnetization
--------------------------------------------
Iteration 447( 8) number of electron 519.9999954 magnetization
--------------------------------------------
Iteration 447( 9) number of electron 519.9999954 magnetization
--------------------------------------------
Iteration 447( 10) number of electron 519.9999954 magnetization
--------------------------------------------
Iteration 447( 11) number of electron 519.9999954 magnetization
--------------------------------------------
Iteration 447( 12) number of electron 519.9999954 magnetization
--------------------------------------------
Iteration 447( 13) number of electron 519.9999954 magnetization
--------------------------------------------
Iteration 447( 14) number of electron 519.9999954 magnetization
--------------------------------------------
Iteration 447( 15) number of electron 519.9999954 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -13.4809517 4.4560942 -3.3303149 -3.5320296 -3.9222183 -4.6400342
in kB -25.2908286 8.3598190 -6.2478098 -6.6262351 -7.3582454 -8.7048980
external PRESSURE = -7.7262732 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.94 kB
total pressure = -0.79 kB
Total+kin. -18.041 14.733 0.945 -5.984 -7.709 -9.149
energy-cutoff : 400.00
volume of cell : 854.02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84270 3.78568 0.28044 -0.288747 -0.440002 1.457698
1.58690 1.54872 1.55392 1.142162 0.922013 0.314357
3.72680 3.62277 2.94967 -0.565554 0.336984 -0.859530
1.54929 1.56907 4.21723 0.525999 0.408990 -0.095991
3.94585 3.86280 5.55664 -0.397340 -0.360980 0.236793
1.45323 1.64758 6.89118 0.017003 0.672737 -0.527881
3.67141 3.72443 8.27187 0.584469 -1.238676 -0.983004
1.45054 1.66409 9.53580 1.675337 0.968569 0.841964
4.56405 8.45424 0.13924 0.206576 1.903615 0.483354
1.63572 5.96974 1.57839 1.821308 -0.650677 0.464251
3.98040 7.97295 2.94808 -1.037675 -0.976134 -1.562352
1.86917 6.00050 4.21483 0.029984 -1.718876 0.659700
4.68228 8.52320 5.58215 -0.586857 0.793639 -0.622959
1.80932 5.97490 6.82548 0.773900 -1.244208 -0.738747
3.94569 7.94955 8.17667 0.237795 1.539873 0.402187
1.96233 5.96686 9.71650 -0.931316 1.096532 0.844903
8.70448 4.35747 0.21247 -0.496782 0.595691 -0.057742
5.98603 1.70996 1.50117 -0.822527 2.165031 -1.860083
8.30187 3.76650 2.87685 -2.455939 1.024304 -0.796601
6.05273 1.71122 4.31800 -0.590221 1.339276 -0.509243
8.71624 4.43750 5.52562 -0.316685 -0.894665 -0.300284
6.06315 1.78259 6.85622 -1.009170 0.519269 0.448820
8.08980 3.89505 8.18382 -0.422785 0.700459 -0.033545
5.99581 1.90365 9.56966 0.209122 0.249900 1.167225
9.13962 8.95239 0.24004 -0.294717 -1.731678 0.140544
6.00119 5.87861 1.18838 -1.004611 -2.526963 0.760812
9.00081 8.58852 3.07218 0.608110 0.234609 0.638806
6.65582 6.50236 4.01130 -0.212506 -0.987893 -1.644015
9.23990 8.79388 5.75768 0.303291 0.977388 -0.514184
6.08416 5.92842 6.59851 -0.035137 -0.586562 -1.832775
8.81726 8.48848 8.38399 1.446898 0.504101 -0.003432
6.61673 6.47452 9.40191 1.423297 0.633357 -1.466386
0.55761 0.73168 5.60572 0.176003 -0.606550 -0.296771
2.90796 4.54036 1.59059 0.553287 -0.736539 -0.262292
4.48408 2.77029 1.57708 0.667817 -1.475569 -1.272413
2.32218 2.28988 0.16519 -1.091627 -0.246805 0.124218
1.05341 0.70831 2.89575 -1.247254 -0.130243 0.209064
2.91531 4.51592 4.25357 0.753841 -0.356224 0.083370
4.56060 2.75059 4.34882 -0.568450 -0.692792 -0.248094
2.46946 2.42408 2.84773 -0.774371 -0.522763 1.331411
0.51624 0.76285 0.18194 0.446069 0.272276 0.526967
2.84122 4.57786 6.74038 0.441466 -1.442185 1.354682
4.64574 2.81655 6.82539 -2.247542 0.685652 1.033055
2.18989 2.36321 5.56426 1.134224 -0.088807 -0.286551
0.64700 1.19610 8.22293 -0.210709 -0.738909 0.098442
3.05175 4.64756 9.68253 -0.961777 -0.191838 -0.151090
4.55565 2.95212 9.60178 0.327611 -0.738762 -0.820351
2.31306 2.67300 8.27484 0.639302 -0.286276 -0.414416
0.85251 5.09386 5.48936 -0.304676 0.337552 -0.170474
2.79551 0.14727 1.52900 -0.002121 1.386169 -1.175603
4.95481 7.33736 1.39978 0.456429 -0.589478 0.199617
2.64364 6.58478 0.37301 -0.332952 1.126511 -1.953446
0.85011 5.34068 2.89450 0.688170 0.187408 1.019683
3.59601 8.99571 4.30658 0.065666 1.268678 1.400501
5.18095 7.56819 4.10063 0.785531 -0.740541 0.203411
2.77938 6.77684 2.97313 1.083411 0.659594 -0.420587
0.78794 5.12973 0.27465 0.214964 -0.527172 -0.531534
2.67224 0.29891 6.91795 1.772635 -1.175294 -0.138513
4.95358 7.35454 6.77441 -0.892525 0.905167 0.944243
2.67549 6.67691 5.58344 -0.186088 0.336081 -0.449275
1.02526 5.21216 8.38413 0.763457 -0.817179 -0.865461
2.72065 0.28800 9.48475 -0.348214 -0.940436 0.052740
5.14076 7.59367 9.44486 -0.922514 -1.146712 0.067387
2.79441 6.75799 8.25023 -0.818060 -0.061897 0.534073
5.21154 0.69899 5.61860 -1.210275 -0.577645 -0.201117
7.66331 4.78721 1.38928 -0.907347 -0.299250 2.067917
0.28751 2.90899 1.55950 0.216642 -1.311461 -0.342163
6.69050 2.60885 0.25384 -0.329387 -1.506384 -1.000219
5.36280 0.89343 2.88381 0.215481 -2.962378 0.334410
7.68252 4.89074 4.15634 0.621444 0.482993 0.280743
9.24801 3.24038 4.22707 -0.584047 0.320126 -0.141546
6.85950 2.59043 2.80582 1.288869 0.910886 1.310420
5.06254 0.76317 0.03460 -1.906120 -0.355478 0.745000
7.57532 4.92554 6.77560 0.980116 -0.424986 -0.451900
9.23094 3.42050 6.88959 -0.968763 0.841319 0.196926
6.72149 2.55668 5.55198 1.014464 1.027374 -0.310308
5.37181 0.90467 8.26687 -0.155477 1.284396 -1.054455
7.68219 5.02880 9.51041 0.701911 0.086125 -0.362184
9.20728 3.47489 9.58083 0.531218 -0.972022 0.376343
6.77268 2.87346 8.16514 0.108761 -0.731678 0.837769
5.15466 4.99561 5.56728 1.667255 1.891133 0.733681
7.72360 9.02134 1.17286 1.255344 0.994487 0.493428
0.73050 7.50355 1.66720 -0.334020 -0.172066 -1.187889
6.95208 6.77480 0.22748 0.026188 0.474253 -0.036097
5.98789 5.72965 2.77394 -0.151273 0.307761 0.356343
7.31775 0.45245 4.47905 0.195293 -0.209215 -0.684736
0.74908 7.37987 4.35042 -1.084311 0.975864 -1.315437
7.55017 7.56559 2.86995 -0.140073 -0.363847 1.456734
5.20582 4.72096 0.27307 1.645267 4.040015 0.837211
7.46477 0.71948 6.90736 0.416662 -1.921327 0.961527
9.56149 7.50054 6.80515 -1.590833 0.319963 0.092304
6.94056 6.97393 5.53465 0.713432 -1.201163 0.497694
5.97841 5.73778 8.16082 -1.251811 -0.447674 0.241709
7.52962 0.84898 9.47325 0.017446 0.160955 1.111258
9.52131 7.68977 9.91274 0.279827 0.166302 -0.178994
7.34999 7.70572 8.45062 0.586650 -1.530682 0.110612
7.30412 7.92884 1.82922 1.042937 -0.011185 -0.414916
1.28832 4.20561 8.47657 -0.206888 1.298630 -0.516211
8.38133 1.11968 2.61936 -1.369831 -0.620364 -0.280836
1.12789 8.34439 8.14771 -0.391711 -0.271810 0.255222
4.94178 4.31291 3.04612 -0.179966 0.887183 -0.236597
4.52657 4.74324 7.98069 0.834418 0.682204 0.380469
6.68128 8.77781 2.87331 -1.256464 1.408587 1.042093
6.59518 8.74699 8.42852 0.061993 0.188672 -0.244434
-----------------------------------------------------------------------------------
total drift: 0.000705 -0.000249 -0.061574
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -739.7938694193 eV
energy without entropy= -739.8180909615 energy(sigma->0) = -739.80194327
d Force =-0.6684083E+00[-0.909E+01, 0.776E+01] d Energy =-0.6593297E+00-0.908E-02
d Force =-0.1532247E+02[-0.728E+02, 0.422E+02] d Ewald =-0.1330128E+01-0.140E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 287616 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 448 -------------------------------------------
RANDOM_SEED = 569612804 288258 0
--------------------------------------- Ionic step 449 -------------------------------------------
RANDOM_SEED = 569612804 288900 0
--------------------------------------- Ionic step 450 -------------------------------------------
RANDOM_SEED = 569612804 289542 0
--------------------------------------- Ionic step 451 -------------------------------------------
--------------------------------------------
Iteration 451( 1) number of electron 519.9999954 magnetization
--------------------------------------------
Iteration 451( 2) number of electron 519.9999954 magnetization
--------------------------------------------
Iteration 451( 3) number of electron 519.9999954 magnetization
--------------------------------------------
Iteration 451( 4) number of electron 520.0000066 magnetization
--------------------------------------------
Iteration 451( 5) number of electron 520.0000066 magnetization
--------------------------------------------
Iteration 451( 6) number of electron 520.0000065 magnetization
--------------------------------------------
Iteration 451( 7) number of electron 520.0000065 magnetization
--------------------------------------------
Iteration 451( 8) number of electron 520.0000065 magnetization
--------------------------------------------
Iteration 451( 9) number of electron 520.0000065 magnetization
--------------------------------------------
Iteration 451( 10) number of electron 520.0000065 magnetization
--------------------------------------------
Iteration 451( 11) number of electron 520.0000065 magnetization
--------------------------------------------
Iteration 451( 12) number of electron 520.0000065 magnetization
--------------------------------------------
Iteration 451( 13) number of electron 520.0000065 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -17.6623040 11.6828415 7.6131260 -5.2644867 2.4627285 -2.1136497
in kB -33.1529493 21.9292257 14.2901844 -9.8816814 4.6226536 -3.9674168
external PRESSURE = 1.0221536 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.06 kB
total pressure = 7.08 kB
Total+kin. -27.009 27.299 20.964 -9.515 3.971 -4.861
energy-cutoff : 400.00
volume of cell : 853.56
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.86777 3.78772 0.32989 -1.235305 -0.389854 -0.722992
1.57358 1.60624 1.52751 1.006850 -0.580685 2.367905
3.70527 3.60488 2.94733 0.699974 1.335626 0.567283
1.54206 1.55919 4.21294 0.404920 1.068453 0.529655
3.91986 3.83388 5.53273 -0.337176 1.018736 1.138181
1.46278 1.62819 6.88955 0.210326 1.505869 -0.034034
3.69801 3.71777 8.26832 -1.211622 -1.371072 -1.066037
1.41463 1.68003 9.57527 1.929230 0.891724 -1.893023
4.56105 8.47018 0.15149 0.399300 0.857621 -0.130735
1.67069 5.97253 1.56981 1.101775 -1.420508 1.584071
3.94405 7.95981 2.96322 0.124299 -1.267367 -2.287334
1.84660 6.01200 4.26544 0.070481 -2.591921 -0.741879
4.65969 8.51965 5.52541 0.941090 -1.081505 2.238808
1.79335 5.99724 6.81510 1.862737 -1.803616 -0.652789
3.96328 7.98707 8.19746 0.014757 0.703838 -0.916855
1.95672 5.98870 9.71481 -0.731060 0.210251 -0.783338
8.68968 4.35661 0.19701 -0.952898 0.465806 0.766717
5.93566 1.73224 1.49871 -0.338389 1.984729 -0.972968
8.30482 3.76840 2.89454 -2.743253 1.058662 -1.053583
6.05720 1.69330 4.36451 -0.288255 1.017741 -0.974661
8.65343 4.45859 5.51360 0.890181 -0.811483 -0.171529
6.06086 1.80030 6.89447 -0.832246 0.531488 -1.698472
8.04434 3.89206 8.18137 2.583288 2.097658 -0.656519
6.01446 1.91361 9.53343 -0.430595 0.068319 2.159306
9.15713 8.93015 0.24452 0.566484 -1.441583 -0.681170
6.01175 5.84252 1.19668 -0.199943 -0.720574 0.999894
9.03077 8.56491 3.03547 -0.889310 -2.654572 2.643226
6.66569 6.49615 4.01562 0.907184 -0.089919 -2.431901
9.26527 8.80938 5.77299 -0.308392 0.586481 -1.533748
6.11244 5.91626 6.63669 -0.874259 0.590093 -4.876036
8.86200 8.49291 8.39830 -0.318962 -0.172174 -0.553128
6.58771 6.45395 9.37912 2.068045 2.308139 -0.999947
0.56406 0.78953 5.59000 -0.196011 -1.464542 -0.109965
2.94461 4.52690 1.61617 -0.429295 -0.293456 -0.945979
4.51904 2.78051 1.58292 -0.034905 -1.998996 -0.805056
2.32464 2.30143 0.19874 -0.766684 0.054178 -0.696957
1.05785 0.68846 2.90979 -1.817683 -0.439282 -1.245834
2.95948 4.54316 4.24231 0.045707 -0.662070 0.145372
4.51478 2.71426 4.36973 0.295605 -0.546965 -0.645765
2.44588 2.41178 2.92158 -0.166435 -0.217811 -0.280614
0.52067 0.75190 0.12591 0.117071 0.032243 1.704950
2.81870 4.59829 6.73314 1.355344 -1.929856 1.620603
4.62560 2.83651 6.84893 -1.303410 -0.476471 0.476298
2.20598 2.36710 5.54774 0.953566 -0.235320 0.202177
0.58840 1.23568 8.20982 0.736549 -0.813042 0.385405
3.02894 4.63678 9.64432 -0.430892 0.180257 1.024954
4.57244 2.97683 9.60706 0.665790 -1.547644 -0.245697
2.33521 2.66388 8.28374 0.267342 -0.788617 -0.392670
0.81856 5.11945 5.47168 -0.298797 -0.039453 -0.082963
2.84085 0.21026 1.48535 -0.693297 0.619328 0.477364
4.99231 7.34835 1.40137 -0.517447 -0.229027 -0.290446
2.63170 6.63386 0.34547 -0.057340 0.234291 -1.349190
0.84775 5.37100 2.93053 1.052501 -0.025190 -0.435083
3.60173 8.96207 4.31495 -0.632782 1.806851 0.632123
5.21990 7.53640 4.11337 -1.091384 0.485591 -0.134073
2.78321 6.74467 3.00378 1.134358 1.223455 -1.449700
0.78917 5.08185 0.25636 0.997361 0.541521 -0.107773
2.66065 0.28982 6.92976 1.399354 -0.653332 -0.515654
5.00190 7.38010 6.81959 -1.445015 1.397184 -0.347903
2.72020 6.65172 5.53661 -0.677983 0.821022 1.103262
1.03901 5.21382 8.30016 0.367617 -0.672810 0.849084
2.70184 0.26496 9.48234 -0.189314 -0.413033 0.461954
5.15007 7.59560 9.36171 -0.695102 -0.487083 2.252015
2.79438 6.79495 8.20839 -1.000723 -0.309528 1.126363
5.21285 0.63586 5.66925 -0.505085 0.902881 -1.073720
7.65198 4.79860 1.45351 0.593504 -1.209107 0.316829
0.30944 2.86283 1.54956 -0.968852 -0.304511 -0.154752
6.68654 2.59296 0.24776 -0.221923 -1.411917 -0.705652
5.39623 0.90778 2.93819 -1.528616 0.074717 -0.071353
7.60708 4.87933 4.17303 1.528142 -0.435614 0.073033
9.27520 3.25538 4.19435 -1.073633 0.607089 0.317617
6.83719 2.60599 2.82634 1.453287 0.693932 0.737800
5.04117 0.76406 0.06381 -0.726882 0.080629 0.389524
7.56640 4.94502 6.75127 0.474572 -0.610969 0.731424
9.20989 3.46462 6.89852 -0.843324 0.500714 -0.197572
6.77007 2.55724 5.52893 0.107183 0.749876 1.525359
5.38111 0.90215 8.22897 0.203236 1.824625 0.100238
7.69841 5.03803 9.50663 0.699625 -0.706593 -0.603114
9.24634 3.45376 9.57891 -0.585323 0.203082 0.971223
6.80042 2.90637 8.17349 -1.823353 -2.269952 0.666531
5.13495 4.99264 5.61896 1.625403 1.474264 0.651838
7.76817 9.02053 1.19390 0.788476 2.853064 -1.778044
0.74842 7.46502 1.58871 -0.890677 0.905077 -0.085997
6.94193 6.73535 0.18487 -0.076909 0.592349 0.686714
5.99665 5.78982 2.75971 -1.134869 -1.088268 0.629725
7.37243 0.45388 4.46476 -0.219863 0.217691 -0.079718
0.76559 7.35985 4.35804 -1.096306 1.967973 -1.260672
7.52242 7.49857 2.87606 1.933953 0.912412 1.808306
5.18895 4.72195 0.31440 2.031935 3.928251 0.252247
7.45473 0.68165 6.90237 0.585308 -0.960979 1.370630
9.54543 7.49634 6.82253 -1.108912 1.103489 -0.118537
6.97825 6.94158 5.51487 0.401356 -1.100500 1.872112
5.96936 5.75634 8.15874 -1.573688 -1.986185 0.959022
7.54643 0.89135 9.47581 -0.143734 -0.811524 1.058704
9.52662 7.68972 9.91572 -0.149299 -0.213369 -0.211515
7.35919 7.68619 8.37746 1.371382 -0.875249 0.959971
7.48887 8.18052 1.60527 -0.972954 -2.006091 0.792533
1.26586 4.20240 8.48288 -0.059663 1.542582 -0.975480
8.18606 1.03675 2.58885 -0.061087 1.078765 -0.759485
1.15495 8.30662 8.22594 0.386138 0.162143 -0.171355
4.91301 4.40380 2.97371 -0.825081 -0.266524 0.162942
4.66709 4.59373 8.04273 1.115188 1.725739 -0.012720
6.44925 8.82417 3.08887 0.670824 -2.209999 -0.244991
6.71220 8.77876 8.35947 -0.407534 -0.700878 -0.142430
-----------------------------------------------------------------------------------
total drift: 0.004868 -0.010087 -0.069815
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -739.3307740867 eV
energy without entropy= -739.3428260537 energy(sigma->0) = -739.33479141
d Force =-0.7684591E+00[-0.490E+01, 0.336E+01] d Energy =-0.4630953E+00-0.305E+00
d Force =-0.2055643E-01[-0.348E+02, 0.348E+02] d Ewald = 0.5309638E+01-0.533E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 290184 0
maximum distance moved by ions : 0.18E-01
--------------------------------------- Ionic step 452 -------------------------------------------
RANDOM_SEED = 569612804 290826 0
--------------------------------------- Ionic step 453 -------------------------------------------
RANDOM_SEED = 569612804 291468 0
--------------------------------------- Ionic step 454 -------------------------------------------
RANDOM_SEED = 569612804 292110 0
--------------------------------------- Ionic step 455 -------------------------------------------
RANDOM_SEED = 569612804 292752 0
--------------------------------------- Ionic step 456 -------------------------------------------
RANDOM_SEED = 569612804 293394 0
--------------------------------------- Ionic step 457 -------------------------------------------
RANDOM_SEED = 569612804 294036 0
--------------------------------------- Ionic step 458 -------------------------------------------
RANDOM_SEED = 569612804 294678 0
--------------------------------------- Ionic step 459 -------------------------------------------
RANDOM_SEED = 569612804 295320 0
--------------------------------------- Ionic step 460 -------------------------------------------
RANDOM_SEED = 569612804 295962 0
--------------------------------------- Ionic step 461 -------------------------------------------
--------------------------------------------
Iteration 461( 1) number of electron 520.0000065 magnetization
--------------------------------------------
Iteration 461( 2) number of electron 520.0000065 magnetization
--------------------------------------------
Iteration 461( 3) number of electron 520.0000065 magnetization
--------------------------------------------
Iteration 461( 4) number of electron 520.0000272 magnetization
--------------------------------------------
Iteration 461( 5) number of electron 520.0000271 magnetization
--------------------------------------------
Iteration 461( 6) number of electron 520.0000271 magnetization
--------------------------------------------
Iteration 461( 7) number of electron 520.0000272 magnetization
--------------------------------------------
Iteration 461( 8) number of electron 520.0000272 magnetization
--------------------------------------------
Iteration 461( 9) number of electron 520.0000272 magnetization
--------------------------------------------
Iteration 461( 10) number of electron 520.0000272 magnetization
--------------------------------------------
Iteration 461( 11) number of electron 520.0000272 magnetization
--------------------------------------------
Iteration 461( 12) number of electron 520.0000272 magnetization
--------------------------------------------
Iteration 461( 13) number of electron 520.0000272 magnetization
--------------------------------------------
Iteration 461( 14) number of electron 520.0000272 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -8.8826638 17.7919857 4.9851367 -12.2794361 -9.6526185 -5.8170029
in kB -16.7040186 33.4581683 9.3746446 -23.0917137 -18.1519331 -10.9389850
external PRESSURE = 8.7095981 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 8.56 kB
total pressure = 17.27 kB
Total+kin. -8.117 41.514 18.405 -22.891 -18.398 -10.628
energy-cutoff : 400.00
volume of cell : 851.99
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.87428 3.75318 0.28982 -0.285244 1.091247 -1.484530
1.56731 1.68146 1.56086 -0.363582 -1.620221 0.016249
3.73074 3.56926 2.93442 -1.438642 -0.415510 0.783057
1.55737 1.57168 4.20551 -0.317726 -0.713492 0.067180
3.87892 3.79571 5.60169 1.365572 -0.019337 -1.825439
1.46775 1.65761 6.92733 0.273538 -0.224109 -0.307178
3.71111 3.69952 8.23075 -1.162174 -2.056830 1.614526
1.45299 1.76731 9.54618 -0.264053 -0.795049 -0.847136
4.50298 8.53362 0.13956 1.024407 -0.869241 1.616842
1.81548 5.99607 1.64196 -0.586787 -0.430179 -1.598579
3.97457 7.92218 2.85994 1.276442 1.082686 0.484131
1.85618 5.90053 4.25555 0.349985 0.583105 -0.631820
4.66475 8.48922 5.54295 -1.121254 0.542977 -1.433243
1.91300 5.95362 6.79054 -0.964534 -0.106005 0.705379
4.00137 7.99824 8.19228 0.026264 -0.177088 0.028652
1.88237 6.08257 9.66740 0.369271 -1.682890 1.179560
8.64316 4.38388 0.17189 1.433356 0.628175 1.262964
5.90377 1.78699 1.48263 0.072012 -1.769368 0.868879
8.20597 3.71050 2.83732 -0.665662 0.308284 0.580864
6.05649 1.66283 4.37805 -0.311765 1.165839 -0.836143
8.64222 4.39294 5.46431 1.730551 0.066244 0.774255
5.99148 1.85010 6.90393 -0.658099 -1.131547 1.377569
8.08075 3.94343 8.12737 -0.174743 -2.075560 0.543586
6.02915 1.85179 9.57559 -1.788648 -1.040802 -1.051011
9.20824 8.81388 0.18286 0.935271 0.670093 2.255576
5.99771 5.88720 1.28512 -1.022065 -0.963242 1.363900
8.97662 8.52061 3.14530 0.341919 -1.381370 -0.233023
6.74926 6.37945 3.99787 -0.842670 0.331246 -1.627700
9.27543 8.81673 5.83250 -1.113369 -1.049478 -1.494803
6.11854 5.87390 6.52860 -0.887184 -0.249075 0.399023
8.92401 8.50909 8.35622 0.903753 -1.146832 0.247786
6.56183 6.48490 9.34245 0.050018 -1.437721 -0.310552
0.57143 0.72350 5.64323 0.670419 0.548822 -0.192988
2.97843 4.46639 1.54770 -0.792978 0.346925 0.924612
4.46073 2.60131 1.54416 -0.900669 0.786687 -0.194438
2.30240 2.39146 0.10357 -0.396377 -0.645673 2.188486
0.98494 0.66844 2.87050 -0.356937 1.696902 0.311251
3.00191 4.53179 4.31760 0.017843 -0.681702 -1.363881
4.47216 2.64522 4.31135 0.681398 0.928865 0.451441
2.38079 2.45501 2.95344 0.177759 0.484050 -1.230496
0.56453 0.76951 0.15395 -0.045573 -0.489889 0.270393
2.90151 4.43575 6.80036 -2.083262 1.929542 0.430992
4.49794 2.81591 6.87324 0.864225 -0.373638 0.248931
2.23754 2.34404 5.58144 0.114261 -0.085902 -0.442846
0.58873 1.17356 8.22996 1.304802 0.477473 -0.387505
2.98900 4.66488 9.68471 -0.468563 -0.375271 -0.035496
4.55386 2.90052 9.63541 0.272027 0.460354 -0.878112
2.39482 2.56110 8.25327 -0.336189 -0.244138 -0.268693
0.79164 5.21965 5.37879 -0.700416 -2.459656 2.149383
2.78828 0.27633 1.47607 0.362127 -0.268590 -0.047647
4.94272 7.32119 1.51679 -0.249714 1.225868 -1.327916
2.59367 6.73917 0.29607 0.284851 -0.239424 -0.064808
0.91581 5.38725 2.92621 1.167859 -0.406231 -0.388332
2.78589 0.22092 4.18548 0.691894 -0.412292 1.130751
5.17734 7.48034 4.12825 -0.438202 0.532398 0.719879
2.89152 6.69446 2.94742 -1.201224 0.034314 -0.316611
0.80442 5.12260 0.29572 -0.149955 -0.829002 -0.135317
2.68414 0.23231 6.90703 0.231583 0.954848 -0.436661
4.96678 7.44002 6.78905 0.941922 -1.324886 0.833894
2.75202 6.65839 5.54375 -0.967838 -0.112993 0.275317
1.04468 5.24305 8.21741 0.760062 -1.673359 0.197876
2.78024 0.19003 9.47140 -1.726614 1.346079 -0.443906
5.14690 7.49041 9.48801 -0.703567 -0.052076 -0.214906
2.76632 6.81326 8.26989 0.356192 -0.368904 -0.593461
5.13531 0.72308 5.56968 0.737708 0.156967 0.777207
7.63969 4.69885 1.57320 -0.747661 1.218028 -2.331319
9.24648 3.26365 1.53729 1.181856 -1.228122 0.615794
6.63277 2.51173 0.19487 1.183256 0.977986 1.494837
5.38964 0.74770 2.94666 0.379958 1.363575 -0.707343
7.63935 4.77732 4.17068 -0.193612 1.315578 -0.553866
9.26175 3.29993 4.18920 -0.038315 -0.962479 0.226326
6.87357 2.62829 2.94033 -0.820904 -0.845321 -0.799275
4.95455 0.78178 0.10335 0.346883 -0.573545 -0.248883
7.56708 4.85354 6.80565 -0.174421 0.572171 -1.569109
9.19191 3.48271 6.87103 1.207465 -1.039642 0.119418
6.77847 2.57993 5.65121 -0.804571 -0.255367 -0.753897
5.33751 0.95862 8.23134 0.426028 -0.639966 0.552618
7.83778 5.03577 9.37643 -1.590677 1.644347 1.722969
9.27438 3.42920 9.58052 -0.934629 0.644708 0.351594
6.77588 2.76920 8.27543 1.454895 1.853028 -1.088121
5.14143 4.99593 5.59459 -0.047564 -0.507429 0.022209
7.75081 9.01675 1.08591 0.979440 2.957510 -0.797173
9.72057 7.89690 1.63334 0.483047 -0.476133 0.930558
6.88057 6.70173 0.24142 1.715159 0.572163 -1.258608
5.90248 5.65605 2.85020 0.097049 0.019518 0.386252
7.40573 0.53662 4.49389 -0.664777 0.135973 1.246147
9.74834 7.77988 4.43442 1.370347 0.724225 -0.147239
7.59612 7.46964 3.06905 0.268991 0.175126 -0.385764
5.20138 4.87260 0.34333 -0.635679 -0.545044 -0.600192
7.40007 0.51709 7.02392 0.325582 1.541711 -1.858438
9.48751 7.46687 6.91129 0.785779 0.558938 -1.336506
7.07676 6.72363 5.51732 0.146355 1.245492 0.999176
5.89588 5.67093 8.08759 0.470053 0.670354 2.099109
7.61726 0.84350 9.49013 -0.605127 -1.456328 0.413185
9.50179 7.55403 9.91365 -0.698618 -0.014415 -0.996980
7.38731 7.57832 8.37795 0.372722 1.225588 1.198763
7.45349 8.23000 1.50023 -0.798813 -2.255756 0.739825
1.27390 4.23397 8.29481 -0.112953 1.671208 0.035736
8.23141 0.99058 2.63522 -1.034076 0.667167 -1.067388
1.27341 8.14915 8.36643 -0.164643 0.771740 -0.362069
4.89429 4.22826 2.77266 1.133150 1.151254 0.480415
4.47952 4.76377 8.19533 1.763286 1.545755 -0.122598
6.66607 8.68436 3.05252 -0.092789 -0.455293 -0.035357
6.78443 8.47955 8.50788 -0.228809 0.064270 -1.091528
-----------------------------------------------------------------------------------
total drift: 0.005670 0.013992 -0.041508
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.5865349574 eV
energy without entropy= -740.5982806053 energy(sigma->0) = -740.59045017
d Force = 0.1232195E+01[-0.103E+02, 0.127E+02] d Energy = 0.1255761E+01-0.236E-01
d Force = 0.2891481E+02[-0.769E+02, 0.135E+03] d Ewald = 0.4642121E+02-0.175E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 296604 0
maximum distance moved by ions : 0.19E-01
--------------------------------------- Ionic step 462 -------------------------------------------
RANDOM_SEED = 569612804 297246 0
--------------------------------------- Ionic step 463 -------------------------------------------
RANDOM_SEED = 569612804 297888 0
--------------------------------------- Ionic step 464 -------------------------------------------
RANDOM_SEED = 569612804 298530 0
--------------------------------------- Ionic step 465 -------------------------------------------
RANDOM_SEED = 569612804 299172 0
--------------------------------------- Ionic step 466 -------------------------------------------
RANDOM_SEED = 569612804 299814 0
--------------------------------------- Ionic step 467 -------------------------------------------
RANDOM_SEED = 569612804 300456 0
--------------------------------------- Ionic step 468 -------------------------------------------
--------------------------------------------
Iteration 468( 1) number of electron 520.0000272 magnetization
--------------------------------------------
Iteration 468( 2) number of electron 520.0000272 magnetization
--------------------------------------------
Iteration 468( 3) number of electron 520.0000272 magnetization
--------------------------------------------
Iteration 468( 4) number of electron 520.0000144 magnetization
--------------------------------------------
Iteration 468( 5) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 468( 6) number of electron 520.0000147 magnetization
--------------------------------------------
Iteration 468( 7) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 468( 8) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 468( 9) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 468( 10) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 468( 11) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 468( 12) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 468( 13) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 468( 14) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 468( 15) number of electron 520.0000146 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -16.9434825 11.8391367 6.2567341 -5.8646313 -9.7046894 -2.1184848
in kB -31.8697099 22.2687309 11.7685547 -11.0310320 -18.2539590 -3.9847473
external PRESSURE = 0.7225252 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 8.06 kB
total pressure = 8.78 kB
Total+kin. -23.318 29.228 20.444 -11.624 -18.858 -3.406
energy-cutoff : 400.00
volume of cell : 851.80
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.90506 3.74422 0.21967 -1.137589 1.115856 2.755216
1.56938 1.62078 1.61434 -0.955442 -0.049428 -1.030122
3.74120 3.57648 2.94653 -0.523290 0.009918 -1.030033
1.52976 1.52247 4.17732 0.903192 1.137858 2.792963
3.87808 3.74654 5.57498 0.488769 -0.696437 0.079275
1.51735 1.69485 6.95253 -0.545880 -1.291975 -1.397196
3.68718 3.68049 8.28687 0.903315 0.220772 -1.372259
1.50220 1.79939 9.51762 -1.395192 -1.907355 1.476752
4.43222 8.52388 0.11178 2.027294 -0.112820 1.597764
1.81616 5.97685 1.57487 -0.113069 -1.416680 1.666518
3.98850 7.94704 2.83136 -0.393646 -0.086542 1.796014
1.85811 5.81037 4.22628 0.224226 0.995692 -0.312491
4.65114 8.49254 5.51266 0.036263 0.895569 0.367937
1.90155 5.92026 6.77779 -1.288226 -0.323250 0.607097
3.98601 7.96507 8.18183 0.726862 0.501107 -0.179957
1.85183 6.09177 9.65735 0.807995 -0.554478 1.004651
8.66875 4.37428 0.17059 -1.232124 1.022358 2.008766
5.95832 1.75297 1.56832 -1.430428 -0.758992 -2.163153
8.18011 3.66999 2.83135 -1.106772 1.746457 0.024089
6.01573 1.67969 4.31302 -0.347759 0.794312 1.666408
8.73266 4.31449 5.48600 -0.931652 0.241519 -0.813306
5.97317 1.79671 6.91148 -0.327507 -0.466367 -0.402164
8.09304 3.86850 8.09694 0.063165 1.057606 0.663566
6.04392 1.81250 9.56691 -0.733529 -0.856762 0.210955
9.25157 8.77352 0.21584 -0.354474 1.433844 1.643193
6.00055 5.93100 1.36949 -0.445605 -1.304654 -3.246529
8.93854 8.54085 3.15917 0.174407 -2.154597 0.259212
6.73783 6.32725 3.98252 0.092391 0.943637 0.719470
9.23092 8.76838 5.78561 0.599986 1.551402 -1.568011
6.06937 5.82510 6.51891 0.658848 0.317076 0.391374
8.94737 8.47080 8.34959 0.425359 -0.908593 -2.177366
6.52911 6.42920 9.34541 1.472785 -0.176014 2.084862
0.65802 0.72082 5.71087 -0.809212 -0.593579 -1.776304
2.93260 4.50635 1.58357 1.286753 -0.431086 -0.939014
4.38983 2.57321 1.57980 1.343812 0.648144 -1.311886
2.29214 2.37016 0.19501 -0.500686 -0.444111 -0.055933
0.85630 0.74291 2.91759 -0.925748 -0.525151 -0.648434
3.03187 4.47350 4.28917 -0.826720 0.468766 -0.339138
4.48569 2.64530 4.30377 0.322563 -0.138943 0.128786
2.32956 2.50322 2.88534 0.074740 -0.836442 0.599365
0.58181 0.79793 0.22538 -0.912145 -1.454452 -0.761997
2.83034 4.44540 6.80139 -0.263240 0.718896 0.462193
4.51322 2.79697 6.86669 -0.583342 0.402258 0.811893
2.28169 2.36598 5.56818 -0.039020 -0.243022 -0.502263
0.62901 1.10370 8.25051 1.428777 2.469205 0.091933
2.97696 4.62798 9.70150 -1.118086 0.112156 -0.854289
4.54853 2.87367 9.58712 0.686013 0.664174 0.337266
2.39490 2.52335 8.29485 0.696622 0.980185 -0.914942
0.76218 5.15170 5.47306 0.798097 -0.834338 -0.279636
2.69978 0.22693 1.51276 0.566780 0.059194 -0.723708
4.96216 7.39385 1.55761 0.495304 -0.121447 -1.546401
2.57886 6.76336 0.31558 -0.046413 -0.048135 -1.925753
1.06155 5.27561 2.89975 -1.283667 -0.441947 0.004190
2.81743 0.28868 4.17714 -0.449413 -0.365506 0.224916
5.12466 7.56417 4.12267 0.655181 -1.452537 0.136655
2.86367 6.69827 2.90495 0.030935 1.227944 0.216723
0.78317 5.09595 0.36045 1.112523 0.412419 -1.405050
2.69990 0.25612 6.92972 1.479706 -0.475777 -0.771759
5.00207 7.34951 6.79411 -0.724985 0.641679 -0.154988
2.61062 6.62427 5.50276 1.304322 0.573835 0.079361
1.02569 5.28919 8.20442 0.128179 0.111338 1.365642
2.74109 0.22413 9.41523 -0.959438 0.444807 0.655741
5.09383 7.43600 9.53113 -1.208391 0.372134 -1.065341
2.81736 6.77863 8.25661 -0.821462 -0.831968 -0.295362
5.14356 0.74390 5.57200 -0.534039 -1.293807 0.544599
7.60458 4.77075 1.47902 0.074573 -0.539534 -0.454583
9.21602 3.20399 1.59924 0.319996 -0.058180 -0.581533
6.75345 2.47275 0.23471 -1.183103 -0.044121 0.154787
5.44904 0.74228 2.89244 -0.139200 -1.235265 0.215478
7.63669 4.85842 4.07567 2.449035 -1.803405 1.052345
9.24290 3.23058 4.18179 -1.120475 0.174787 0.827283
6.82026 2.54546 2.87163 0.811221 1.450581 0.393543
4.91431 0.74590 0.08639 -0.321620 -0.044078 -0.445689
7.57884 4.78000 6.70972 0.483294 -0.429106 0.078396
9.30739 3.41660 6.86522 -0.444139 -0.143046 1.168717
6.68770 2.55632 5.64971 0.036101 0.869995 -1.571112
5.29852 1.00922 8.23121 0.901000 -1.166284 0.490337
7.78858 5.13495 9.39736 0.429857 -1.209256 0.850818
9.22196 3.47122 9.58781 0.637692 -0.863581 -0.880379
6.83746 2.81975 8.22391 -0.368438 -0.559160 0.557058
5.15240 4.89380 5.58988 -0.077563 0.535649 0.023661
7.67703 9.03688 1.00454 2.737479 -2.066512 -0.007948
9.64076 7.79979 1.70092 0.800860 0.421009 -0.890952
6.86967 6.78302 0.21425 0.524592 -0.216757 1.451097
5.88091 5.53666 2.87032 -0.348195 2.009423 1.102908
7.39275 0.62736 4.55949 0.649415 -1.223230 -1.502536
9.71682 7.75399 4.38361 1.105314 0.783833 0.511970
7.60523 7.44972 3.17218 -0.988320 0.776052 -1.513649
5.14839 4.91757 0.32140 0.807606 0.681886 0.335422
7.42939 0.58511 6.93542 0.099567 -0.432625 1.262472
9.51466 7.51854 6.82555 0.578069 -1.003159 0.939101
7.08529 6.72960 5.53786 -1.413312 0.119259 0.202835
5.98950 5.65650 8.12082 -1.330489 -0.936920 -1.839267
7.57214 0.69542 9.40132 -0.372294 1.213285 2.455605
9.44273 7.50140 9.84969 0.655738 0.115715 0.754477
7.40704 7.53458 8.43378 0.743088 0.850763 -0.410430
7.47201 8.00251 0.91726 -1.329580 1.280701 0.063079
1.24238 4.40398 8.57228 -0.002186 -0.672363 -0.823543
7.94121 0.90569 2.51082 -0.216436 1.278481 -0.976495
1.31154 8.22065 8.34043 -0.442208 -0.323461 -0.230442
4.99244 4.20728 2.96197 -0.772100 -0.067536 -0.240815
4.56295 4.75770 8.12182 -0.153409 -0.206092 0.243805
6.65599 8.53608 2.95558 0.018356 1.078922 0.238665
6.79895 8.32426 8.38818 -0.591120 0.913553 -0.509527
-----------------------------------------------------------------------------------
total drift: -0.004365 0.005146 0.005521
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.5583633619 eV
energy without entropy= -740.5831077866 energy(sigma->0) = -740.56661150
d Force =-0.9775327E-01[-0.846E+01, 0.826E+01] d Energy =-0.2817160E-01-0.696E-01
d Force =-0.1375193E+01[-0.609E+02, 0.582E+02] d Ewald = 0.3757908E+01-0.513E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 301098 0
maximum distance moved by ions : 0.16E-01
--------------------------------------- Ionic step 469 -------------------------------------------
RANDOM_SEED = 569612804 301740 0
--------------------------------------- Ionic step 470 -------------------------------------------
RANDOM_SEED = 569612804 302382 0
--------------------------------------- Ionic step 471 -------------------------------------------
RANDOM_SEED = 569612804 303024 0
--------------------------------------- Ionic step 472 -------------------------------------------
RANDOM_SEED = 569612804 303666 0
--------------------------------------- Ionic step 473 -------------------------------------------
RANDOM_SEED = 569612804 304308 0
--------------------------------------- Ionic step 474 -------------------------------------------
RANDOM_SEED = 569612804 304950 0
--------------------------------------- Ionic step 475 -------------------------------------------
RANDOM_SEED = 569612804 305592 0
--------------------------------------- Ionic step 476 -------------------------------------------
RANDOM_SEED = 569612804 306234 0
--------------------------------------- Ionic step 477 -------------------------------------------
RANDOM_SEED = 569612804 306876 0
--------------------------------------- Ionic step 478 -------------------------------------------
--------------------------------------------
Iteration 478( 1) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 478( 2) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 478( 3) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 478( 4) number of electron 520.0000182 magnetization
--------------------------------------------
Iteration 478( 5) number of electron 520.0000179 magnetization
--------------------------------------------
Iteration 478( 6) number of electron 520.0000176 magnetization
--------------------------------------------
Iteration 478( 7) number of electron 520.0000177 magnetization
--------------------------------------------
Iteration 478( 8) number of electron 520.0000178 magnetization
--------------------------------------------
Iteration 478( 9) number of electron 520.0000177 magnetization
--------------------------------------------
Iteration 478( 10) number of electron 520.0000177 magnetization
--------------------------------------------
Iteration 478( 11) number of electron 520.0000177 magnetization
--------------------------------------------
Iteration 478( 12) number of electron 520.0000177 magnetization
--------------------------------------------
Iteration 478( 13) number of electron 520.0000177 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -7.6574776 7.7053440 6.5620226 -6.1440670 -3.3531783 4.3723876
in kB -14.3855176 14.4754407 12.3275701 -11.5423888 -6.2993597 8.2140703
external PRESSURE = 4.1391644 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.16 kB
total pressure = 10.30 kB
Total+kin. -8.042 19.322 19.613 -10.878 -6.255 7.646
energy-cutoff : 400.00
volume of cell : 852.85
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.90979 3.79045 0.29383 0.705587 -0.131520 -2.195509
1.55624 1.55363 1.66267 -1.753235 -0.267044 0.480793
3.62075 3.62111 2.89993 0.244551 -2.170888 1.721558
1.49979 1.53475 4.32983 -0.944014 -0.066779 -3.132750
3.88264 3.66435 5.57873 -1.059769 1.697415 -0.837645
1.57440 1.64810 6.93030 -0.080322 1.190570 0.509608
3.76969 3.72478 8.20030 -0.996434 0.434578 1.555536
1.49628 1.82810 9.56053 0.978775 -0.202907 0.529369
4.38778 8.50378 0.12699 0.348852 -1.090261 0.813833
1.76495 5.82114 1.56290 1.189056 2.194554 0.304165
3.99865 7.89379 2.92977 -0.472487 -0.106840 -1.333616
1.81573 5.78115 4.19593 2.204815 1.729484 2.815505
4.54610 8.42485 5.50918 1.390797 -0.155788 0.416417
1.79035 5.94204 6.84750 1.596865 0.500157 -2.142697
4.02238 8.00080 8.17035 -0.290373 -1.135264 0.233825
1.86783 6.09712 9.67096 1.618419 -1.282109 -0.414345
8.68335 4.37980 0.22824 -0.102434 -0.409207 1.038770
5.97332 1.70118 1.49899 -0.268951 1.246181 0.089951
8.11223 3.76906 2.87906 0.451305 -1.067888 -1.502855
5.89477 1.69000 4.34889 0.144530 -0.795440 -2.224561
8.71928 4.22791 5.47606 0.852637 0.517377 1.044743
6.05011 1.74618 6.84334 -0.505738 0.147887 1.082677
8.15463 3.88617 8.15018 -0.966008 -1.002197 -0.204029
6.02269 1.75118 9.51648 0.255621 1.636931 0.499845
9.27367 8.76327 0.34532 1.442320 -1.762615 -1.583144
5.97031 5.87680 1.36934 1.860435 1.942799 -1.145609
8.88640 8.45043 3.12466 -0.066307 -0.986587 -1.136127
6.69502 6.31006 4.03169 0.726325 1.813526 -0.759389
9.21433 8.80967 5.63511 0.751252 -0.433316 2.532942
5.99660 5.75556 6.54740 0.942797 1.214830 0.934850
8.91262 8.40273 8.36765 0.923483 1.586469 -0.404196
6.60555 6.33421 9.40518 -0.040253 1.169664 1.347706
0.58245 0.76315 5.64535 1.036776 -0.080617 -0.094253
3.03564 4.51832 1.58995 -1.865314 0.472190 -1.133611
4.51481 2.60485 1.49146 -0.981347 0.878936 -0.256233
2.26622 2.28702 0.28152 -0.233992 0.630507 -0.655386
0.76825 0.70307 2.98558 1.003173 1.439947 -0.280101
3.02972 4.44813 4.32386 -0.809322 0.915347 -1.256300
4.44376 2.63726 4.24348 0.621004 -0.471693 0.546321
2.33953 2.44887 2.96893 -0.461407 -0.629819 -1.083322
0.46377 0.75707 0.24817 1.298837 0.758036 -0.176526
2.77792 4.49572 6.84737 0.807244 0.200987 -0.546648
4.50860 2.90312 6.90971 1.478039 -2.517051 -0.569188
2.31730 2.40658 5.52263 -0.499794 -1.277548 1.542199
0.69996 1.29213 8.28047 -0.311633 -1.480637 -1.721744
2.95730 4.64720 9.70780 0.727637 -1.114406 0.555923
4.66273 2.91151 9.53101 -0.517817 0.625672 1.530972
2.51233 2.62056 8.24346 -1.834415 -1.810395 0.565604
0.80940 5.03429 5.40635 0.281545 0.685946 1.098846
2.70013 0.23414 1.53276 0.443749 -0.633341 0.105562
4.95956 7.40681 1.45931 -0.873052 -0.340425 1.161804
2.54383 6.77348 0.26813 0.725528 -0.127285 0.713875
1.06004 5.14254 2.93123 -1.214599 -0.076799 -2.238283
2.71885 0.20235 4.20202 0.920400 -0.462501 0.521858
5.11179 7.41761 4.17539 -1.144268 1.082240 -0.007937
2.79559 6.73525 2.95475 -0.052142 -0.355811 -0.643924
0.91061 5.09618 0.23652 -1.558583 -1.078838 1.248761
2.82909 0.24569 6.82707 -1.470839 1.117799 0.608583
4.96060 7.32987 6.76382 -0.375901 -0.442417 0.705850
2.55677 6.65045 5.48888 0.437783 -0.461329 0.940190
1.02415 5.26857 8.32598 -0.700183 0.619660 -1.489001
2.65209 0.32886 9.40019 0.866824 -1.261361 1.043858
5.02949 7.45507 9.48603 -0.493903 0.710900 -0.098993
2.87452 6.70437 8.21808 -1.374678 1.158983 0.121297
5.10253 0.63292 5.58949 0.485037 0.880512 -0.502930
7.56350 4.79454 1.45956 0.063804 0.095120 0.741640
9.18002 3.28427 1.61871 0.880699 -0.415054 -0.225674
6.75638 2.48366 0.25252 -1.334451 -0.408598 -1.023961
5.44244 0.68004 2.86982 -0.605237 2.349849 -0.944494
7.86241 4.86619 4.13750 -2.589967 1.754491 -0.994963
9.20301 3.16760 4.24370 -0.175945 -0.777907 0.310711
6.85137 2.62801 2.88884 -0.872933 -0.412162 -0.029151
4.90092 0.66376 0.08984 1.268426 0.547157 -0.623345
7.65479 4.77700 6.68797 -1.042730 0.091204 1.536121
9.30627 3.37620 6.91824 0.221280 -0.022923 -0.247230
6.56112 2.65310 5.48262 0.901802 -0.857599 2.056836
5.34938 0.91152 8.18102 0.047737 -0.188846 -0.359046
7.81712 5.04718 9.49501 -1.090626 0.344011 -0.506162
9.30146 3.50747 9.56627 0.000631 -0.702159 1.007642
6.82146 2.81483 8.17150 0.768880 0.117747 0.030359
5.16230 4.82226 5.59823 -0.729461 0.110159 -0.616080
7.80711 8.99768 0.91025 -3.609411 -0.239671 2.819717
9.70043 7.72043 1.69915 -0.183602 -0.051870 0.457186
6.88745 6.77531 0.27932 -0.085224 -0.719341 -1.079715
5.82461 5.62193 2.91828 -0.013143 -0.690003 0.072462
7.37742 0.58640 4.44000 -0.542751 -0.110412 -0.003326
9.74993 7.76438 4.36028 -0.412396 -0.210961 -0.066656
7.42727 7.48968 3.07182 1.642738 -0.782159 0.133116
5.16631 4.96115 0.38922 -1.282864 -1.614431 -1.876198
7.45080 0.57911 6.90488 -0.086283 -0.029260 -0.438897
9.57698 7.56667 6.84549 -0.698040 -0.803164 -0.075266
6.92263 6.68520 5.54976 0.816352 0.622347 1.044398
5.92599 5.63392 8.15012 1.343217 -0.082109 -0.406562
7.47585 0.75344 9.43992 1.255981 -1.168398 -0.795126
9.48626 7.50621 9.85431 -0.508143 0.746859 0.687474
7.36428 7.54311 8.45838 1.654478 -0.512939 -0.334723
7.05669 8.73379 0.26491 0.502121 -0.522602 0.811462
1.21949 4.31692 8.22066 0.666502 -0.490718 0.450671
7.99207 0.86255 2.44654 -0.515425 0.412307 -0.911185
1.26776 8.32727 8.39421 -0.592328 0.239296 -0.527757
4.80505 4.25016 2.80631 1.194866 0.585729 0.337212
4.57367 4.82066 8.27427 -0.251097 0.280049 -0.263670
6.72556 8.61666 2.76417 -0.131726 -0.940410 0.956163
6.80661 8.36673 8.34938 -1.304768 0.954999 -0.295796
-----------------------------------------------------------------------------------
total drift: 0.013445 0.008788 0.000931
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -739.8176274532 eV
energy without entropy= -739.8431055997 energy(sigma->0) = -739.82612017
d Force =-0.6089552E+00[-0.141E+02, 0.128E+02] d Energy =-0.7407359E+00 0.132E+00
d Force =-0.3062050E+02[-0.878E+02, 0.266E+02] d Ewald =-0.3881095E+02 0.819E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 307518 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 479 -------------------------------------------
--------------------------------------------
Iteration 479( 1) number of electron 520.0000183 magnetization
--------------------------------------------
Iteration 479( 2) number of electron 520.0000183 magnetization
--------------------------------------------
Iteration 479( 3) number of electron 520.0000183 magnetization
--------------------------------------------
Iteration 479( 4) number of electron 520.0000183 magnetization
--------------------------------------------
Iteration 479( 5) number of electron 520.0000183 magnetization
--------------------------------------------
Iteration 479( 6) number of electron 520.0000183 magnetization
--------------------------------------------
Iteration 479( 7) number of electron 520.0000183 magnetization
--------------------------------------------
Iteration 479( 8) number of electron 520.0000183 magnetization
--------------------------------------------
Iteration 479( 9) number of electron 520.0000183 magnetization
--------------------------------------------
Iteration 479( 10) number of electron 520.0000183 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -9.2020334 4.4965145 7.5079953 -7.3065931 -1.6751642 5.5692925
in kB -17.2828694 8.4451630 14.1011987 -13.7229337 -3.1462225 10.4600092
external PRESSURE = 1.7544974 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.45 kB
total pressure = 8.20 kB
Total+kin. -10.474 14.115 20.968 -13.267 -3.246 9.884
energy-cutoff : 400.00
volume of cell : 853.06
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.91214 3.78892 0.29404 0.801095 -0.224511 -2.190138
1.54710 1.54132 1.66547 -1.246390 0.079782 0.250513
3.61156 3.62165 2.90139 1.075082 -1.833948 1.466615
1.49095 1.53493 4.32520 -0.470410 -0.021645 -2.820739
3.87892 3.66612 5.57627 -0.891859 1.841326 -1.181692
1.57877 1.65600 6.91995 -0.275438 1.023516 1.016954
3.77540 3.73745 8.19529 -0.600315 0.982517 1.759281
1.49519 1.82827 9.56853 1.035737 -0.320206 0.228616
4.38344 8.50190 0.12555 0.727130 -0.811583 0.861802
1.76370 5.80781 1.56604 1.192586 2.322321 0.252484
3.99987 7.88886 2.92713 -0.825267 -0.072966 -1.190392
1.81089 5.77614 4.19081 2.411464 1.984568 3.184738
4.54025 8.41998 5.51502 1.161776 0.065295 0.020659
1.78634 5.94288 6.84956 1.681481 0.452157 -2.447864
4.01828 8.00089 8.16488 -0.325236 -1.033257 0.337574
1.87394 6.09137 9.67273 1.542080 -1.028318 -0.282123
8.68635 4.37805 0.21783 -0.416577 -0.146668 1.726729
5.98001 1.70284 1.49009 -0.524703 1.060911 0.521499
8.11368 3.77390 2.87718 0.121164 -0.901985 -1.432809
5.88751 1.68533 4.34154 0.006441 -0.654217 -2.381337
8.72139 4.21075 5.46718 0.490645 1.479640 2.018162
6.05160 1.74750 6.83063 -0.488643 -0.068702 1.281027
8.15466 3.89074 8.16151 -0.939434 -1.011198 -0.673245
6.02624 1.75252 9.52201 0.219726 1.509435 0.218236
9.27416 8.75755 0.35546 0.810031 -1.683012 -1.470461
5.96657 5.87390 1.36928 1.888986 1.773800 -0.673478
8.88336 8.45148 3.12041 -0.080568 -0.504336 -1.421838
6.69188 6.31973 4.04258 0.702151 1.581349 -1.016011
9.21285 8.81581 5.63221 1.016309 -0.730430 2.552493
5.99994 5.74954 6.55888 1.252005 1.388649 0.710002
8.90318 8.40193 8.36864 1.030268 1.506920 -0.311332
6.61431 6.33002 9.40443 0.142414 1.557589 1.684084
0.58120 0.77005 5.63949 0.888105 -0.258170 -0.027053
3.04260 4.53143 1.58061 -1.725565 0.217709 -0.644185
4.51765 2.60028 1.48255 -1.074602 1.085576 -0.223402
2.26466 2.28459 0.28663 -0.283710 0.605287 -0.603911
0.79259 0.70529 2.97767 0.299507 1.307080 -0.258339
3.02707 4.44004 4.31873 -0.903832 1.113977 -1.044035
4.43298 2.63358 4.22880 0.764850 -0.605729 1.174412
2.35789 2.44635 2.97497 -1.079089 -0.810187 -1.311238
0.45892 0.75816 0.24062 1.272117 0.794651 0.016698
2.78423 4.49539 6.85172 0.715498 0.290030 -0.779733
4.50484 2.91060 6.90124 1.753218 -2.607046 -0.183635
2.31100 2.40211 5.52816 -0.351999 -1.104296 1.287393
0.70836 1.27778 8.28352 -0.188600 -0.893342 -1.850247
2.95491 4.63930 9.71400 0.617336 -1.087436 0.601770
4.67974 2.91890 9.53775 -0.737898 0.620628 1.081948
2.51587 2.61822 8.24063 -1.707923 -1.631218 0.647667
0.81050 5.03653 5.39717 0.086030 0.486666 1.324533
2.70310 0.23301 1.53246 0.404821 -0.623209 0.059492
4.95138 7.40584 1.45385 -0.784157 -0.435163 1.205466
2.52923 6.77448 0.28335 0.935527 -0.213598 0.428524
1.05569 5.13632 2.93794 -1.322459 -0.246105 -2.673036
2.70668 0.19654 4.21080 0.947107 -0.390581 0.463336
5.08813 7.41598 4.17465 -0.637178 0.981122 0.132687
2.78903 6.72674 2.97233 0.122371 -0.216822 -0.992913
0.91891 5.08321 0.22959 -1.709585 -0.944764 1.359984
2.83266 0.25064 6.82456 -1.602070 1.198593 0.736158
4.94296 7.33502 6.75931 -0.076098 -0.821015 0.956039
2.55743 6.65136 5.47675 0.294293 -0.578449 1.283827
1.02803 5.26130 8.32333 -0.704605 0.544127 -1.236554
2.65326 0.32649 9.40875 0.752925 -1.107125 0.954880
5.02472 7.46927 9.48428 -0.316460 0.468398 -0.075435
2.87908 6.70008 8.22183 -1.479893 1.191437 0.135393
5.10141 0.62904 5.58229 0.558723 0.923486 -0.413006
7.55965 4.80073 1.46918 0.279469 -0.111382 0.553221
9.17960 3.29760 1.61468 0.946675 -0.697733 -0.037073
6.74974 2.48503 0.23690 -1.004606 -0.353013 -0.726263
5.43383 0.68817 2.87984 -0.201911 1.557909 -1.216245
7.87021 4.86635 4.14254 -2.690616 1.827940 -1.100113
9.19577 3.16648 4.27359 0.185136 -1.450365 -0.724667
6.84106 2.63735 2.90526 -0.621326 -0.368098 -0.319216
4.92747 0.66778 0.09617 0.419960 0.281083 -0.819540
7.64223 4.78093 6.70209 -0.565894 -0.105249 1.171508
9.30079 3.37999 6.90701 0.242186 -0.227405 0.198891
6.55801 2.65498 5.47405 0.877344 -1.003622 2.058534
5.34607 0.88405 8.17854 0.236592 0.093273 -0.328663
7.80439 5.03099 9.50763 -0.999156 0.415284 -0.577161
9.30955 3.52031 9.57311 0.148953 -1.154161 0.584896
6.82650 2.81193 8.17222 0.585193 -0.089980 -0.027633
5.18215 4.83261 5.59469 -1.355027 -0.414684 -0.827458
7.78170 8.98188 0.91951 -1.936750 -0.004135 2.909000
9.71667 7.71597 1.69927 -0.588704 0.212890 0.680408
6.89329 6.76278 0.29330 -0.186649 -0.652366 -1.494412
5.82865 5.63054 2.93138 -0.201148 -0.749930 -0.505507
7.39181 0.57941 4.42480 -0.896793 0.191045 0.110016
9.74694 7.76789 4.34967 -0.301305 -0.331612 0.167105
7.42524 7.48802 3.05587 1.441995 -0.633081 0.286967
5.16598 4.95545 0.39022 -1.252000 -1.536230 -1.852334
7.44829 0.56498 6.89406 -0.282514 0.261700 -0.378391
9.58362 7.56886 6.85466 -0.676112 -0.923630 -0.298815
6.91599 6.68425 5.55327 0.901077 0.866422 1.286316
5.94068 5.63282 8.15180 1.151812 -0.091278 -0.223696
7.47471 0.74979 9.43818 1.170273 -1.004761 -0.595498
9.49091 7.51485 9.86880 -0.335865 0.659809 0.310652
7.36979 7.54361 8.46796 0.548413 0.499980 -0.410333
7.04331 8.78016 0.27217 0.012042 -0.906171 0.275422
1.23809 4.30438 8.27767 0.612358 -0.298276 0.300854
7.95906 0.88834 2.43428 -0.195147 -0.117488 -0.697594
1.27108 8.36193 8.36149 -0.939042 -0.113321 -0.302579
4.83918 4.21755 2.86043 0.606497 0.492867 0.054311
4.54115 4.90049 8.31610 -0.689602 -0.628807 -0.455595
6.70529 8.57433 2.76340 -0.245598 -0.257256 1.089896
6.73593 8.41015 8.36784 -0.142483 0.059891 -0.242986
-----------------------------------------------------------------------------------
total drift: 0.008161 0.013366 0.007717
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -739.8843428467 eV
energy without entropy= -739.9104260214 energy(sigma->0) = -739.89303724
d Force = 0.7411384E-01[-0.329E+00, 0.478E+00] d Energy = 0.6671539E-01 0.740E-02
d Force =-0.5702315E+00[-0.368E+01, 0.254E+01] d Ewald =-0.2770744E+01 0.220E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 308160 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 480 -------------------------------------------
RANDOM_SEED = 569612804 308802 0
--------------------------------------- Ionic step 481 -------------------------------------------
RANDOM_SEED = 569612804 309444 0
--------------------------------------- Ionic step 482 -------------------------------------------
RANDOM_SEED = 569612804 310086 0
--------------------------------------- Ionic step 483 -------------------------------------------
RANDOM_SEED = 569612804 310728 0
--------------------------------------- Ionic step 484 -------------------------------------------
RANDOM_SEED = 569612804 311370 0
--------------------------------------- Ionic step 485 -------------------------------------------
RANDOM_SEED = 569612804 312012 0
--------------------------------------- Ionic step 486 -------------------------------------------
RANDOM_SEED = 569612804 312654 0
--------------------------------------- Ionic step 487 -------------------------------------------
RANDOM_SEED = 569612804 313296 0
--------------------------------------- Ionic step 488 -------------------------------------------
RANDOM_SEED = 569612804 313938 0
--------------------------------------- Ionic step 489 -------------------------------------------
--------------------------------------------
Iteration 489( 1) number of electron 520.0000183 magnetization
--------------------------------------------
Iteration 489( 2) number of electron 520.0000183 magnetization
--------------------------------------------
Iteration 489( 3) number of electron 520.0000183 magnetization
--------------------------------------------
Iteration 489( 4) number of electron 519.9999997 magnetization
--------------------------------------------
Iteration 489( 5) number of electron 519.9999996 magnetization
--------------------------------------------
Iteration 489( 6) number of electron 519.9999995 magnetization
--------------------------------------------
Iteration 489( 7) number of electron 519.9999996 magnetization
--------------------------------------------
Iteration 489( 8) number of electron 519.9999996 magnetization
--------------------------------------------
Iteration 489( 9) number of electron 519.9999996 magnetization
--------------------------------------------
Iteration 489( 10) number of electron 519.9999996 magnetization
--------------------------------------------
Iteration 489( 11) number of electron 519.9999996 magnetization
--------------------------------------------
Iteration 489( 12) number of electron 519.9999996 magnetization
--------------------------------------------
Iteration 489( 13) number of electron 519.9999996 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -21.7984520 -1.8179129 5.6123827 -1.3573846 -11.9313032 -5.2499686
in kB -40.8013098 -3.4026833 10.5049920 -2.5406881 -22.3324481 -9.8266425
external PRESSURE = -11.2330004 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 8.21 kB
total pressure = -3.02 kB
Total+kin. -31.559 5.098 17.400 -2.341 -21.085 -11.862
energy-cutoff : 400.00
volume of cell : 855.98
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.93299 3.72292 0.23229 0.161291 1.289414 1.757600
1.51870 1.50111 1.59904 -1.038093 0.688644 0.572222
3.64634 3.57162 2.88415 0.495443 -0.469784 0.147771
1.51885 1.55063 4.23390 -0.331842 -0.178534 0.738487
3.88285 3.75563 5.55640 0.837308 -0.571047 -0.103584
1.54019 1.69222 6.94072 0.375435 0.323835 -0.464280
3.74431 3.74765 8.27107 1.817756 -0.446651 -0.718329
1.49358 1.79330 9.60342 -0.066889 -0.666933 -0.537693
4.46094 8.51295 0.21445 1.342964 -0.807751 -2.165659
1.81833 5.88828 1.58060 -0.872318 -1.227451 1.563508
3.93837 7.88253 2.89673 0.055304 -1.143208 0.633878
1.76671 5.87790 4.24525 -0.183372 -0.516334 -2.380203
4.51072 8.36617 5.58857 2.107779 1.189081 -0.878056
1.81163 5.96502 6.77167 -1.018156 0.023578 1.127001
3.90960 8.03326 8.22783 1.460349 0.395745 1.175907
1.98557 5.98783 9.66593 -1.128592 0.173877 1.636289
8.60842 4.32107 0.25817 1.279646 -0.145632 0.683835
5.97209 1.78720 1.49728 -0.079062 -0.237643 -0.963289
8.06258 3.82345 2.83460 1.969690 0.129919 0.521125
5.89899 1.65267 4.24861 1.231503 0.642626 1.908785
8.76017 4.22624 5.57558 -1.267235 0.651813 -1.033122
6.04238 1.71701 6.76780 -1.422414 -1.022119 1.581502
8.12632 3.85660 8.18665 -0.650024 -0.304195 1.394805
6.09579 1.82320 9.52839 -0.634034 -0.878423 -0.317603
9.28129 8.67016 0.38543 -0.849807 0.933834 -0.347049
5.99118 5.85313 1.39129 -0.867030 -0.612187 -0.352997
8.87204 8.44824 3.10648 0.452537 -0.760362 0.818690
6.76373 6.41667 4.05940 -1.421467 -0.559113 -0.471516
9.30775 8.80788 5.73227 -2.214514 -0.530726 0.108408
6.11544 5.77299 6.61984 -1.131444 0.013369 -1.730964
8.78919 8.40283 8.44131 2.859417 1.580050 -0.809853
6.68613 6.37782 9.47326 -0.986808 0.424203 -3.677704
0.61371 0.72953 5.60413 0.692672 0.123795 0.749606
3.06604 4.51745 1.51707 -1.888088 -0.354894 0.514106
4.50404 2.62737 1.42914 -0.335753 -0.904791 0.837453
2.26829 2.30569 0.29924 0.052133 0.250426 -0.912257
0.82936 0.69181 2.93395 0.091161 0.898016 -0.345259
3.03930 4.47901 4.20214 -1.036831 0.433460 1.364412
4.48456 2.59091 4.24720 -1.024652 1.623642 0.047584
2.39172 2.36804 2.96188 -0.355000 -0.263372 -1.279128
0.49470 0.80023 0.25821 -0.505462 -1.299112 -0.006174
2.90436 4.60109 6.80673 0.145794 -0.990449 -0.021115
4.62050 2.77351 6.90842 -1.660647 1.435547 -0.054519
2.29962 2.39267 5.62970 0.249390 -0.191334 -1.544094
0.74303 1.23599 8.23911 -0.938953 -0.452434 0.843906
2.97795 4.51371 9.74557 -1.164999 1.517097 -1.174586
4.65162 2.95653 9.63101 0.259348 -1.186094 -2.127138
2.43802 2.61466 8.23435 0.432020 0.940323 0.807578
0.77488 5.09522 5.48332 0.876009 0.234912 0.368088
2.74222 0.16194 1.45733 -0.846732 1.006050 2.179861
4.88411 7.30319 1.49968 0.668506 0.741369 -0.445323
2.59035 6.75314 0.38670 -0.317372 -0.961907 -3.243467
0.96079 5.18748 2.88123 0.574677 0.549013 0.585199
3.45161 8.90992 4.35597 -0.014989 1.270581 -0.386411
5.07532 7.45120 4.14493 -0.069432 1.172777 1.206444
2.75770 6.66260 2.94745 0.735681 1.227240 -0.336447
0.80678 5.02892 0.34744 0.926225 1.268575 -1.229854
2.76054 0.37698 6.92829 1.049072 -2.612653 -0.074516
4.89022 7.25291 6.84181 -0.978032 1.601142 0.039378
2.54579 6.65051 5.49494 1.328647 0.865254 0.376472
1.04894 5.20346 8.26366 1.069800 -1.185515 -0.292341
2.61114 0.30989 9.52474 0.755720 -0.859899 0.149948
5.00820 7.51550 9.54170 -0.517819 -0.004361 -0.493453
2.83805 6.75595 8.23999 -1.906302 -0.249559 0.660657
5.10387 0.66106 5.49296 -0.865474 -1.363282 0.883907
7.54174 4.77820 1.50509 -0.737535 0.178022 0.520370
9.25402 3.32445 1.65132 -0.955086 -1.058410 0.813986
6.68216 2.53347 0.18237 0.675209 -0.058002 1.175379
5.36049 0.77546 2.87704 0.428783 -0.201360 -1.344292
7.72690 4.91663 4.12640 1.131682 -1.245976 0.851069
9.26645 3.11191 4.42791 -1.422627 1.050459 -1.678292
6.85359 2.69387 2.89817 -1.591319 -1.890502 -0.846756
5.08891 0.74945 10.66191 -1.597170 -0.313339 0.840305
7.58966 4.81202 6.80180 1.460652 -1.294944 -0.810839
9.27036 3.38722 6.97751 0.213169 -0.210442 0.132173
6.62134 2.51682 5.48309 1.247797 1.018384 -0.042330
5.31988 0.85754 8.19374 0.942716 -0.429153 -0.046161
7.62889 4.90312 9.60507 1.934480 -0.636115 -0.501103
9.27776 3.41826 9.67305 -0.455078 -0.147565 -0.513458
6.87496 2.72461 8.17281 0.010470 0.086316 0.377061
5.17502 4.85262 5.54848 1.146007 1.468771 1.617826
7.68778 8.85925 1.06836 0.396205 0.402354 0.193355
9.74673 7.77183 1.78568 0.453543 -0.500378 -1.153926
6.91523 6.65499 0.24663 0.140374 1.652024 3.946101
5.75944 5.71910 2.99542 1.180301 -0.867882 -1.551395
7.43083 0.55267 4.40458 -0.350900 -0.235469 0.011180
9.69132 7.70619 4.35591 1.167269 -0.009472 1.183607
7.56110 7.41189 3.08086 -0.347839 0.718539 -0.459424
5.15660 4.88003 0.35622 0.858190 1.012198 -0.019161
7.32698 0.50608 6.89286 1.437999 0.009198 -0.231159
9.51286 7.52854 6.88688 0.998615 -0.641878 -0.273458
6.98301 6.78709 5.60575 -0.202010 -0.115354 0.782480
6.10828 5.64305 8.20592 -1.699856 -0.137298 -0.693604
7.50079 0.71289 9.55141 0.113715 0.113691 -0.288572
9.44361 7.49910 9.91589 1.327998 -0.708235 0.654133
7.38998 7.56020 8.48821 -0.916433 -0.648501 0.405845
7.02253 8.56091 0.34333 0.638267 0.310878 1.123400
1.50433 4.25962 8.17092 -1.074102 1.153538 0.381946
8.04268 0.80067 2.36984 -0.532677 1.555821 -0.926289
1.13002 8.50236 8.43321 -1.358202 -1.108627 -0.747200
4.84618 4.21694 2.73089 0.907212 0.332175 0.541926
4.63891 4.88753 8.25389 -1.026020 -1.028291 -0.095720
6.60867 8.70346 2.97656 -0.029297 -0.360784 -0.260963
6.56179 8.65868 8.34549 -0.290277 1.147079 -0.080551
-----------------------------------------------------------------------------------
total drift: -0.012139 0.022925 0.053924
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.0672054238 eV
energy without entropy= -740.0788596527 energy(sigma->0) = -740.07109017
d Force = 0.3819075E+00[-0.110E+02, 0.118E+02] d Energy = 0.1828626E+00 0.199E+00
d Force = 0.2417804E+02[-0.885E+02, 0.137E+03] d Ewald =-0.4953663E+01 0.291E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 314580 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 490 -------------------------------------------
RANDOM_SEED = 569612804 315222 0
--------------------------------------- Ionic step 491 -------------------------------------------
RANDOM_SEED = 569612804 315864 0
--------------------------------------- Ionic step 492 -------------------------------------------
RANDOM_SEED = 569612804 316506 0
--------------------------------------- Ionic step 493 -------------------------------------------
RANDOM_SEED = 569612804 317148 0
--------------------------------------- Ionic step 494 -------------------------------------------
RANDOM_SEED = 569612804 317790 0
--------------------------------------- Ionic step 495 -------------------------------------------
RANDOM_SEED = 569612804 318432 0
--------------------------------------- Ionic step 496 -------------------------------------------
RANDOM_SEED = 569612804 319074 0
--------------------------------------- Ionic step 497 -------------------------------------------
RANDOM_SEED = 569612804 319716 0
--------------------------------------- Ionic step 498 -------------------------------------------
RANDOM_SEED = 569612804 320358 0
--------------------------------------- Ionic step 499 -------------------------------------------
--------------------------------------------
Iteration 499( 1) number of electron 519.9999996 magnetization
--------------------------------------------
Iteration 499( 2) number of electron 519.9999996 magnetization
--------------------------------------------
Iteration 499( 3) number of electron 519.9999996 magnetization
--------------------------------------------
Iteration 499( 4) number of electron 520.0000217 magnetization
--------------------------------------------
Iteration 499( 5) number of electron 520.0000215 magnetization
--------------------------------------------
Iteration 499( 6) number of electron 520.0000215 magnetization
--------------------------------------------
Iteration 499( 7) number of electron 520.0000216 magnetization
--------------------------------------------
Iteration 499( 8) number of electron 520.0000215 magnetization
--------------------------------------------
Iteration 499( 9) number of electron 520.0000215 magnetization
--------------------------------------------
Iteration 499( 10) number of electron 520.0000215 magnetization
--------------------------------------------
Iteration 499( 11) number of electron 520.0000215 magnetization
--------------------------------------------
Iteration 499( 12) number of electron 520.0000215 magnetization
--------------------------------------------
Iteration 499( 13) number of electron 520.0000215 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -19.1276179 -2.9915811 -8.6766859 7.0592661 0.4777751 -5.8326370
in kB -35.7065181 -5.5845398 -16.1972204 13.1778987 0.8918877 -10.8880866
external PRESSURE = -19.1627595 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.30 kB
total pressure = -12.86 kB
Total+kin. -29.140 0.039 -9.493 14.276 1.168 -10.866
energy-cutoff : 400.00
volume of cell : 858.27
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.93399 3.81313 0.28362 -1.207859 -2.062447 -0.244908
1.47838 1.48417 1.58485 0.913870 -0.112134 0.362082
3.68633 3.51560 2.93056 -2.047312 -1.261507 -0.149521
1.50935 1.52696 4.27861 -0.059807 -0.396892 -1.691643
3.93232 3.75794 5.51100 0.421698 1.135194 1.007392
1.51437 1.76206 6.91346 0.542886 -1.361363 0.790675
3.75809 3.66161 8.23244 0.989960 1.043563 -0.379149
1.49733 1.69535 9.59364 0.022884 0.244509 0.616470
4.58372 8.44156 0.18325 -1.157670 1.339862 1.073447
1.85446 5.83942 1.56752 -0.676362 1.472749 -0.385150
3.91109 7.82920 2.93873 1.222949 2.532239 -0.620958
1.70902 5.93735 4.23043 1.220800 -0.400094 0.380831
4.54370 8.38840 5.63106 0.243965 1.201901 -0.716444
1.84114 5.99504 6.82813 0.900666 0.639648 -2.305810
3.88892 8.01994 8.33735 -0.207670 0.279416 -2.440545
1.91506 5.91940 9.65783 -0.029433 1.338866 0.918771
8.66867 4.29789 0.28901 -1.731586 -0.483548 1.103380
6.00475 1.77215 1.48952 -0.936732 -0.188209 0.261838
8.16384 3.85919 2.87857 -1.475582 -0.679673 1.458030
6.04168 1.63082 4.30621 -0.422878 0.891206 -0.285402
8.73496 4.22479 5.61046 0.253990 0.534497 -0.471431
5.99679 1.68085 6.86469 0.836217 1.018721 -2.524260
8.06795 3.83614 8.29195 0.759333 -0.666274 -0.211986
6.08818 1.86164 9.55274 -0.534560 -0.554581 0.876905
9.21044 8.66751 0.31730 1.566348 0.261574 2.067071
5.94606 5.79959 1.39896 1.476186 1.159675 -0.380660
8.89105 8.40982 3.10510 1.247214 1.337011 -0.358320
6.71256 6.39995 4.08130 0.598509 1.469671 0.467526
9.25864 8.79622 5.75853 0.040096 -0.535826 0.288610
6.14513 5.79620 6.63430 -0.118389 0.795823 -0.607394
8.76780 8.40782 8.52809 3.066188 0.654714 -2.364021
6.60961 6.39534 9.41193 0.275549 0.097457 1.084455
0.64931 0.67557 5.58125 -0.024981 1.372045 1.136258
2.88580 4.45092 1.56022 0.699339 -0.411435 -0.946906
4.45828 2.54665 1.47622 -0.317500 1.328345 -1.164811
2.22381 2.35549 0.18910 -0.782084 -0.729578 1.111656
0.86547 0.66932 2.96842 -0.921691 1.040355 -0.903834
2.99913 4.50089 4.23371 0.467300 -0.433702 -0.130023
4.55546 2.64726 4.32483 -0.568915 1.079957 -0.787303
2.36204 2.35636 2.83481 0.209157 0.529278 1.642428
0.51890 0.71903 0.27589 -0.381468 -0.260110 -0.995126
2.95295 4.50024 6.73852 -1.469089 0.742931 1.135706
4.65324 2.88420 6.89180 -0.805521 -1.611168 0.330650
2.31372 2.44587 5.52408 -0.765643 -1.521632 0.591289
0.72453 1.19031 8.26558 0.035498 -0.948754 -0.763895
3.01490 4.52824 9.69225 -1.119291 0.854019 0.473051
4.75573 2.97920 9.54749 -1.000914 -0.244677 0.698498
2.37000 2.60292 8.33975 1.717686 0.960492 -1.492376
0.75777 5.15417 5.53316 0.788289 -0.967236 -0.516817
2.80477 0.21275 1.52537 -0.242673 -0.450499 0.105948
4.90011 7.33054 1.45201 0.721849 -1.159525 1.092025
2.61968 6.70545 0.16125 -0.487781 -1.514294 1.725922
0.93109 5.24382 2.88543 0.223067 0.295077 0.051476
3.43304 8.90318 4.37847 1.621667 0.196608 -0.267671
5.18608 7.52107 4.14728 -0.761834 -0.217364 0.083791
2.82959 6.63906 2.81652 -0.573220 -0.090517 1.122084
0.72603 5.13820 0.28257 1.238377 -0.825033 -0.122615
2.78087 0.33052 6.90793 -0.040282 -0.144296 1.031889
4.73433 7.26349 6.87996 1.094410 0.361415 0.319608
2.62505 6.72548 5.46205 -0.095200 -1.624340 0.995380
1.08407 5.23060 8.24914 -0.480007 -1.600856 0.263149
2.75607 0.27994 9.57855 -1.029942 -0.120656 -0.820594
5.02423 7.49267 9.49235 0.989266 -1.055487 0.315436
2.67052 6.84063 8.30955 0.044688 -0.140855 -0.556798
5.11625 0.63369 5.48637 -0.525730 -0.310299 1.612733
7.47223 4.76490 1.55728 1.764876 -0.430238 -0.741738
9.12922 3.23773 1.70066 1.519203 -0.614780 -1.360932
6.77843 2.44724 0.20766 -0.390313 0.531612 0.646080
5.34680 0.81753 2.79866 0.967412 -2.453876 0.894043
7.80683 4.92572 4.20151 -0.537817 -0.239324 0.469418
9.22180 3.14180 4.37636 -0.774793 0.369278 -0.897010
6.74365 2.65592 2.81480 1.348089 0.392380 1.585626
5.08301 0.75985 10.65732 -0.159176 -0.354486 0.268722
7.62974 4.75762 6.81934 0.579194 -0.468835 0.459257
9.31090 3.32464 7.05450 -0.768392 1.018699 -1.110102
6.75775 2.48135 5.58549 -0.597324 0.513458 0.042737
5.33936 0.90472 8.19298 0.126412 -1.509016 1.407083
7.60403 4.79858 9.65010 -0.358613 2.822952 -0.625088
9.14195 3.35257 9.68426 1.742689 -0.915641 0.002502
6.87182 2.69803 8.21669 -0.151543 -0.583968 0.089222
5.26456 4.89200 5.72379 -1.356725 -0.763978 -2.382220
7.71985 8.79633 1.08689 -0.995829 0.468665 -0.473595
0.73297 7.49295 1.67289 0.297216 -1.002888 -1.382336
6.83969 6.67346 0.30570 0.178056 0.249074 -1.676171
5.85408 5.60389 2.96766 -0.387207 0.511243 0.924960
7.39183 0.55075 4.44711 0.713867 -1.630746 -0.196751
0.73833 7.43506 4.27155 -0.971362 0.241318 -0.433545
7.62438 7.38870 3.03837 -2.191127 -1.465635 1.673725
5.17113 4.84802 0.39758 -0.344641 0.341889 -0.716652
7.37251 0.48991 6.89445 0.135035 -0.121722 1.357139
9.61580 7.48774 6.79968 -0.566113 0.777189 1.379382
6.95740 6.87412 5.72739 0.392021 -0.433971 -2.238810
6.02292 5.60247 8.17156 -0.039419 0.222000 1.904808
7.51374 0.67910 9.64017 -0.251437 0.012356 -1.775003
9.54950 7.47520 9.94679 -0.978793 0.263008 -0.211221
7.37834 7.55924 8.49145 -0.712609 -0.692362 0.546928
7.06498 8.51581 0.31888 0.810962 0.354040 1.943646
1.36136 4.25773 8.25673 -0.244272 0.265757 -0.170311
7.96595 0.88598 2.48015 -0.165585 -0.223299 -0.605906
1.06017 8.49365 8.43435 -0.890834 -0.783687 -1.055521
4.80450 4.22378 2.70242 1.212930 0.962191 0.195068
4.55425 4.84492 8.21530 -0.833409 -0.682900 -0.044946
6.46668 8.66920 2.88650 -0.084223 1.457549 -0.083515
6.55783 8.78431 8.42446 -0.475906 0.465766 -0.602143
-----------------------------------------------------------------------------------
total drift: 0.010789 -0.006970 -0.003084
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -739.9237953916 eV
energy without entropy= -739.9355559945 energy(sigma->0) = -739.92771559
d Force = 0.7012621E-02[-0.105E+02, 0.105E+02] d Energy =-0.1434100E+00 0.150E+00
d Force = 0.1932201E+02[-0.523E+02, 0.910E+02] d Ewald =-0.2242798E+01 0.216E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 321000 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 500 -------------------------------------------
RANDOM_SEED = 569612804 321642 0
--------------------------------------- Ionic step 501 -------------------------------------------
RANDOM_SEED = 569612804 322284 0
--------------------------------------- Ionic step 502 -------------------------------------------
RANDOM_SEED = 569612804 322926 0
--------------------------------------- Ionic step 503 -------------------------------------------
RANDOM_SEED = 569612804 323568 0
--------------------------------------- Ionic step 504 -------------------------------------------
RANDOM_SEED = 569612804 324210 0
--------------------------------------- Ionic step 505 -------------------------------------------
RANDOM_SEED = 569612804 324852 0
--------------------------------------- Ionic step 506 -------------------------------------------
RANDOM_SEED = 569612804 325494 0
--------------------------------------- Ionic step 507 -------------------------------------------
RANDOM_SEED = 569612804 326136 0
--------------------------------------- Ionic step 508 -------------------------------------------
RANDOM_SEED = 569612804 326778 0
--------------------------------------- Ionic step 509 -------------------------------------------
--------------------------------------------
Iteration 509( 1) number of electron 520.0000215 magnetization
--------------------------------------------
Iteration 509( 2) number of electron 520.0000215 magnetization
--------------------------------------------
Iteration 509( 3) number of electron 520.0000215 magnetization
--------------------------------------------
Iteration 509( 4) number of electron 519.9999633 magnetization
--------------------------------------------
Iteration 509( 5) number of electron 519.9999633 magnetization
--------------------------------------------
Iteration 509( 6) number of electron 519.9999632 magnetization
--------------------------------------------
Iteration 509( 7) number of electron 519.9999632 magnetization
--------------------------------------------
Iteration 509( 8) number of electron 519.9999632 magnetization
--------------------------------------------
Iteration 509( 9) number of electron 519.9999632 magnetization
--------------------------------------------
Iteration 509( 10) number of electron 519.9999632 magnetization
--------------------------------------------
Iteration 509( 11) number of electron 519.9999632 magnetization
--------------------------------------------
Iteration 509( 12) number of electron 519.9999632 magnetization
--------------------------------------------
Iteration 509( 13) number of electron 519.9999632 magnetization
--------------------------------------------
Iteration 509( 14) number of electron 519.9999632 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -18.0005658 -2.8951808 -2.3029679 2.7408729 -9.1985058 -10.8213652
in kB -33.5045842 -5.3888211 -4.2865309 5.1016067 -17.1212459 -20.1418858
external PRESSURE = -14.3933121 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.33 kB
total pressure = -7.06 kB
Total+kin. -25.403 2.482 1.741 5.417 -17.946 -19.867
energy-cutoff : 400.00
volume of cell : 860.78
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.88715 3.83678 0.25609 0.935400 0.673919 -1.121324
1.50290 1.46230 1.64562 -0.244101 0.579504 -1.511217
3.63202 3.51148 2.95048 1.256777 1.333404 -1.198548
1.51252 1.55825 4.23228 0.094121 -0.382749 1.807708
3.99666 3.73649 5.49774 -1.383788 1.827924 1.260216
1.53417 1.72593 6.96581 0.545095 0.296223 -0.256712
3.81982 3.61711 8.13430 -0.469857 2.675303 1.131763
1.46843 1.63094 9.61190 0.171173 0.178591 -0.930591
4.53799 8.42292 0.25666 0.569631 0.092397 -0.130268
1.82802 5.87510 1.55576 -0.243602 0.244378 0.776151
3.98000 7.89063 3.04500 -0.614689 -0.395599 -2.058751
1.71898 5.91018 4.26412 1.417097 -0.161324 -1.628858
4.58865 8.45754 5.62608 0.958758 1.161708 1.251362
1.89788 6.08509 6.78364 -0.213705 -2.373386 1.943473
3.85745 8.08171 8.25623 0.999107 -0.998150 -0.281090
1.85138 5.96360 9.71835 -1.381220 -1.077077 -2.184197
8.66433 4.24143 0.28677 -0.058622 0.637765 1.547526
5.94761 1.78718 1.50387 0.419606 -0.925175 -0.535048
8.18609 3.78795 2.98256 0.025844 -0.154559 -1.820867
6.09705 1.72041 4.32885 -1.152046 -1.263691 -0.450141
8.73034 4.25939 5.55587 0.973880 0.961447 1.696658
6.04602 1.70536 6.89168 -0.741200 -2.359624 1.049896
8.14844 3.80001 8.36070 0.495954 1.217377 -1.043293
6.05715 1.83448 9.55570 0.446539 -0.943751 0.773005
9.24067 8.70476 0.40256 -0.541137 0.092110 -1.392207
6.08668 5.83643 1.42450 -0.280032 -0.535014 -0.709729
8.97990 8.41708 3.14959 -1.609502 -0.671228 -0.664517
6.71050 6.45101 4.10739 -0.581604 -0.727323 0.085176
9.31438 8.84712 5.79628 -1.561437 -1.190619 0.607839
6.19496 5.73246 6.64539 0.007878 0.466912 -1.114531
8.91222 8.37754 8.51301 -0.149201 0.771358 -0.575081
6.46134 6.43614 9.48540 1.235862 -1.026241 -0.728157
0.59866 0.76014 5.60951 0.435627 0.809065 -0.295483
2.85841 4.39828 1.54523 1.511736 -0.110466 0.442775
4.54742 2.67791 1.41036 -1.411934 -0.059217 0.347585
2.14135 2.18653 0.27588 1.823917 1.523302 -0.102249
0.79157 0.71004 2.94198 0.378595 0.238684 0.558553
3.04538 4.46383 4.21636 -1.099877 0.408128 0.948677
4.53215 2.66394 4.30387 0.794800 -1.873599 0.974466
2.43093 2.34044 2.96458 -1.338548 -1.039374 -0.849749
0.55584 0.64148 0.15603 -0.709796 -0.761052 1.293370
2.88254 4.50886 6.80235 0.649022 -0.024822 -0.616238
4.57222 2.73600 6.85662 0.177476 0.279798 0.236065
2.26878 2.35903 5.60771 -0.049771 0.217959 -1.716084
0.71590 1.11169 8.21381 1.028034 1.969635 1.092955
2.95793 4.62424 9.70965 0.471216 -0.686465 0.422003
4.68389 2.99852 9.53677 0.458477 -1.444374 1.024983
2.49104 2.58959 8.29154 -1.555995 -1.137342 0.266100
0.79403 5.16559 5.49740 -0.070270 -1.100952 -0.507908
2.81501 0.13261 1.58229 -0.487501 0.386799 0.458479
4.92788 7.21223 1.52701 -0.547816 1.593697 0.394091
2.50767 6.65036 0.23407 2.066731 1.505778 1.391475
0.97212 5.30739 2.85630 -0.720584 -0.429873 1.441597
2.75648 0.15603 4.33553 -1.403232 0.323416 -1.633041
5.17936 7.58738 4.19334 0.376009 -1.357456 0.011233
2.77848 6.71850 2.91974 0.682570 0.594388 0.372659
0.83387 5.03893 0.32789 -1.049156 -0.173231 -0.898878
2.72567 0.33708 6.93813 0.061044 -0.060292 -0.088024
4.80652 7.38183 6.88013 0.392717 -0.909143 0.834730
2.66281 6.60917 5.46070 1.204545 0.957729 -0.304953
1.03861 5.20494 8.28135 0.469762 -0.738005 -0.388734
2.76740 0.26828 9.54209 -0.427693 -0.798270 0.021397
5.05222 7.43272 9.51561 -1.793346 0.636286 0.332974
2.60422 6.92452 8.25640 1.147811 -0.544478 0.388519
5.09856 0.58711 5.62871 1.489058 1.499473 0.011807
7.60402 4.73053 1.56950 0.025085 0.067309 0.276782
9.20779 3.17346 1.68219 0.152392 -0.418945 0.630174
6.81441 2.47135 0.24869 -1.224445 -0.165349 0.028542
5.43322 0.78235 2.87539 -0.586898 1.805443 -0.203923
7.81425 4.90843 4.24300 -0.580560 -0.010921 -0.163941
9.20986 3.16578 4.28123 0.400900 -0.193586 0.887094
6.89993 2.62343 3.02418 -0.746402 -0.002556 -1.005587
5.04977 0.74692 10.74619 -0.849969 0.261113 0.114229
7.67708 4.78339 6.80271 -0.806828 -0.148744 0.408720
9.32889 3.43174 7.07765 0.352736 -1.238763 -0.774633
6.67798 2.52752 5.63727 1.177468 0.551775 -0.423396
5.47808 0.78324 8.28385 -1.144543 2.241715 -0.792799
7.71835 4.97242 9.64372 1.061439 -1.186670 -0.673633
9.21153 3.26173 9.73357 -0.089531 0.251220 -0.686810
6.89862 2.72003 8.18471 -0.701300 -0.305606 1.033544
5.22368 4.93211 5.59139 0.354130 0.113646 0.548427
7.66687 8.88409 1.10352 2.167646 0.608250 1.271858
0.70975 7.47415 1.59914 -0.201924 -0.688550 1.128688
6.86724 6.73339 0.29614 0.672845 0.146707 0.352754
5.89143 5.57732 2.99083 -0.042570 0.621762 0.931279
7.37953 0.50173 4.42889 0.722901 -0.225537 1.840221
0.72411 7.47043 4.31095 0.391673 -0.388426 0.149797
7.59330 7.35771 3.14176 1.479188 1.427857 -0.823133
5.25063 4.88471 0.36627 -0.991540 0.104739 -0.200633
7.46183 0.45826 7.02677 0.212840 0.485674 -1.814710
9.71952 7.52124 6.85466 -1.590268 0.948289 0.064151
6.99750 6.84737 5.67819 -0.476027 -0.739964 0.229994
6.01482 5.51817 8.20605 0.569319 1.488036 0.792827
7.59290 0.69588 9.58280 -0.482100 0.216998 0.219107
9.46505 7.52112 9.92672 0.770137 -1.677044 1.492853
7.34485 7.59718 8.63723 0.791103 -0.605587 -1.165153
7.19426 8.69536 0.28408 -1.152275 -0.553737 -0.191048
1.39766 4.24613 8.17773 -0.303476 1.304304 0.202230
7.95615 0.79752 2.47867 -0.176435 0.562032 -1.024415
1.16493 8.50055 8.40179 -0.925296 -1.456083 -0.585625
4.93479 4.03059 3.01382 -0.109786 1.276916 -1.177303
4.57576 4.85591 8.28898 -1.319888 -1.447063 -0.661207
6.48958 8.71686 2.87867 0.805340 -0.807317 0.110425
6.70950 8.52324 8.41101 0.123853 0.085657 0.170060
-----------------------------------------------------------------------------------
total drift: 0.009541 0.029532 -0.023396
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.5043435153 eV
energy without entropy= -740.5160372635 energy(sigma->0) = -740.50824143
d Force = 0.5775528E+00[-0.103E+02, 0.115E+02] d Energy = 0.5805481E+00-0.300E-02
d Force =-0.4763744E+02[-0.143E+03, 0.476E+02] d Ewald =-0.7410383E+02 0.265E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 327420 0
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 510 -------------------------------------------
RANDOM_SEED = 569612804 328062 0
--------------------------------------- Ionic step 511 -------------------------------------------
RANDOM_SEED = 569612804 328704 0
--------------------------------------- Ionic step 512 -------------------------------------------
RANDOM_SEED = 569612804 329346 0
--------------------------------------- Ionic step 513 -------------------------------------------
RANDOM_SEED = 569612804 329988 0
--------------------------------------- Ionic step 514 -------------------------------------------
RANDOM_SEED = 569612804 330630 0
--------------------------------------- Ionic step 515 -------------------------------------------
RANDOM_SEED = 569612804 331272 0
--------------------------------------- Ionic step 516 -------------------------------------------
RANDOM_SEED = 569612804 331914 0
--------------------------------------- Ionic step 517 -------------------------------------------
RANDOM_SEED = 569612804 332556 0
--------------------------------------- Ionic step 518 -------------------------------------------
RANDOM_SEED = 569612804 333198 0
--------------------------------------- Ionic step 519 -------------------------------------------
--------------------------------------------
Iteration 519( 1) number of electron 519.9999632 magnetization
--------------------------------------------
Iteration 519( 2) number of electron 519.9999632 magnetization
--------------------------------------------
Iteration 519( 3) number of electron 519.9999632 magnetization
--------------------------------------------
Iteration 519( 4) number of electron 520.0000063 magnetization
--------------------------------------------
Iteration 519( 5) number of electron 520.0000066 magnetization
--------------------------------------------
Iteration 519( 6) number of electron 520.0000068 magnetization
--------------------------------------------
Iteration 519( 7) number of electron 520.0000067 magnetization
--------------------------------------------
Iteration 519( 8) number of electron 520.0000067 magnetization
--------------------------------------------
Iteration 519( 9) number of electron 520.0000068 magnetization
--------------------------------------------
Iteration 519( 10) number of electron 520.0000067 magnetization
--------------------------------------------
Iteration 519( 11) number of electron 520.0000067 magnetization
--------------------------------------------
Iteration 519( 12) number of electron 520.0000067 magnetization
--------------------------------------------
Iteration 519( 13) number of electron 520.0000067 magnetization
--------------------------------------------
Iteration 519( 14) number of electron 520.0000067 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -21.1400843 -8.2917674 -13.4464861 6.2863231 -5.4853126 -7.4520819
in kB -39.3048457 -15.4165250 -25.0004708 11.6878891 -10.1986048 -13.8553339
external PRESSURE = -26.5739472 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.12 kB
total pressure = -19.46 kB
Total+kin. -30.992 -8.708 -18.667 11.934 -10.543 -13.080
energy-cutoff : 400.00
volume of cell : 861.73
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.89366 3.90116 0.24996 0.312338 -1.886897 -1.012484
1.49131 1.42258 1.57604 0.644465 0.657975 0.946723
3.72502 3.61822 2.94468 -0.817851 -1.855515 0.227311
1.49784 1.55486 4.26224 0.151233 -0.145520 -0.037402
3.94939 3.78088 5.54538 0.572419 -1.031724 1.569789
1.58537 1.75202 6.95629 -1.497067 -0.824471 0.832205
3.74945 3.68303 8.19077 1.097991 -0.581438 0.727886
1.44782 1.64146 9.59624 0.698909 0.646647 0.490235
4.50826 8.41998 0.24665 -0.538354 -0.118548 -0.442943
1.77231 5.91056 1.60479 0.269239 0.018678 -0.276437
4.00754 7.84205 2.94611 -0.171909 1.346020 1.257433
1.80300 5.90940 4.21578 -0.031364 -0.063264 0.448906
4.68525 8.61370 5.60688 0.268431 -1.087971 1.014765
1.97013 6.05176 6.75932 -1.695386 -0.670585 2.170839
3.88169 8.10421 8.28432 0.711712 -1.727259 -1.407344
1.76467 5.96938 9.70599 1.794376 0.288784 0.453263
8.62322 4.23121 0.38567 1.481466 -0.380700 -1.206550
5.92211 1.77467 1.52505 -0.158052 -0.381516 -1.368269
8.20869 3.69931 3.04022 0.818348 1.859591 0.503241
6.07832 1.78698 4.27460 0.281944 -0.517810 4.378567
8.80341 4.33171 5.58264 -1.636181 -0.644681 0.789209
6.11432 1.66180 6.94703 -0.351925 1.558890 -1.982114
8.18858 3.83192 8.29457 -0.896737 -0.641561 0.098091
6.07498 1.76635 9.59568 -0.267881 0.825431 -0.545306
9.25602 8.65932 0.37588 -0.141478 1.423585 0.730123
6.13586 5.80981 1.41073 -0.767091 0.099424 1.834071
9.00743 8.45323 3.20776 -0.466981 1.072229 0.369503
6.69225 6.48815 4.10512 1.581550 1.099224 1.777323
9.20751 8.83543 5.85853 2.206557 -0.414745 -1.049378
6.18161 5.74016 6.59349 0.233432 0.746970 1.513421
8.83139 8.40939 8.50478 1.197601 0.636666 -0.727462
6.54579 6.36501 9.49368 1.234112 1.488336 0.264194
0.52939 0.82418 5.58562 0.920317 -0.600130 0.471041
2.95640 4.43646 1.59435 -0.520207 0.952742 -0.124516
4.52126 2.70649 1.54515 0.155810 0.350858 -0.703599
2.23901 2.18408 0.23915 -0.377080 0.379669 0.089119
0.74986 0.72971 2.97592 -0.080766 0.018815 -1.001080
2.98968 4.45344 4.35556 -0.377764 -0.015333 -2.890274
4.55845 2.65356 4.27437 -0.137121 0.239275 1.002529
2.51794 2.21388 2.90226 -1.411360 1.182041 0.324074
0.50640 0.65158 0.21712 -0.012471 -0.330602 0.771953
2.88124 4.46929 6.81139 -0.045760 0.809692 0.386600
4.54041 2.69783 6.87710 -0.340906 1.176853 0.071134
2.23585 2.44604 5.59440 0.607332 -0.983388 -1.441963
0.68818 1.13855 8.26031 1.084241 1.004439 -1.878442
2.94538 4.58358 9.70414 0.322878 0.192338 -0.313458
4.61303 2.87687 9.57208 0.044131 0.641809 0.855926
2.46374 2.53785 8.31578 -0.978903 0.249058 -0.207159
0.87384 5.09533 5.42747 0.489229 0.868503 0.993267
3.57001 8.96925 1.60560 -0.545170 0.517566 0.618069
4.88257 7.24257 1.63863 1.983313 -0.252387 -2.186420
2.57846 6.67073 0.31933 -0.574522 -0.937767 -0.434331
0.91399 5.27220 2.89317 1.072227 0.172568 0.125387
3.51360 8.97086 4.33029 1.073954 0.751469 1.189978
5.14808 7.47792 4.22463 0.698843 0.939194 0.396080
2.77639 6.78007 3.02849 -0.808856 -1.429591 -1.310577
0.82645 4.96563 0.21891 -0.058729 0.373277 1.624725
2.76281 0.38952 6.92538 0.379899 -0.661299 -0.302289
4.91416 7.42839 6.91422 -0.504897 1.084715 -0.428801
2.71763 6.57571 5.45309 0.873153 1.361528 0.373125
1.05148 5.28375 8.23666 0.439757 -2.415925 -0.571527
2.65015 0.17114 9.52281 -0.357654 1.123100 0.831868
4.94377 7.46411 9.54079 1.805299 -0.785652 1.253333
2.73163 6.84231 8.29037 -0.434607 0.045826 -0.717500
5.31099 0.68546 5.65040 -2.763573 -1.278495 -0.768125
7.61704 4.76412 1.64866 -0.531620 -0.445835 -0.632737
9.23364 3.20767 1.75272 -0.190631 -0.586299 -0.432946
6.63114 2.52238 0.19477 0.704352 0.304464 2.269382
5.47396 0.81744 2.86709 0.790188 -1.470635 0.777399
7.76258 4.83360 4.28043 0.083358 1.257491 0.191161
9.23580 3.21172 4.36615 1.012447 -1.123917 -0.828938
6.91210 2.70266 3.14721 -0.903156 -0.608814 -2.855377
5.05259 0.71409 10.74070 -0.920364 -0.326248 0.655592
7.66152 4.79929 6.84450 -0.011462 0.061109 0.191836
9.30500 3.41594 7.02972 1.020017 -0.612196 0.353484
6.77122 2.52292 5.70021 -0.278522 0.567285 -1.498620
5.45071 0.85014 8.29223 -1.219806 -0.521403 -0.412419
7.84984 4.97679 9.63596 -1.380762 0.214356 -0.773022
9.15949 3.21449 9.77298 0.126329 0.677438 -0.094817
6.89370 2.69357 8.19292 0.112149 0.652282 1.765451
5.20161 4.94455 5.60017 -0.031284 -0.118180 0.370698
7.75555 8.96959 1.10505 0.063895 0.176558 0.611620
9.77588 7.79017 1.82571 0.265203 -0.132035 -0.813307
6.98728 6.75445 0.33639 -1.483887 -0.817149 0.001600
5.93239 5.58888 3.08211 -0.393350 0.152294 -4.040971
7.36548 0.50407 4.58552 0.207849 -0.520622 -1.917424
9.75398 7.73033 4.49860 0.668187 0.202600 -0.479492
7.63012 7.43632 3.10147 -1.036876 0.645032 0.626146
5.18750 4.96277 0.30044 1.272534 0.968929 0.619516
7.51664 0.54053 7.01795 -1.267982 -0.241438 1.256523
9.64727 7.53222 6.85481 0.031325 -0.413550 0.837270
7.05803 6.84062 5.71429 -0.647295 -0.443067 -1.322036
5.99658 5.61469 8.21659 0.709013 0.577072 -0.697403
7.60956 0.71647 9.58661 -0.565579 0.013974 0.235124
9.54266 7.46238 10.06684 -0.158791 -0.454966 -1.145537
7.37888 7.67668 8.73702 -1.136098 -2.070148 -0.863332
7.10263 8.71182 0.38851 0.094797 -0.336875 0.719737
1.41421 4.29365 8.14728 -0.813090 1.806156 0.320190
7.81724 0.88227 2.57157 0.415612 -0.688092 -0.457016
1.05976 8.52917 8.42819 0.074864 -1.499597 -0.300172
4.92877 4.33214 3.03869 -0.655377 0.108961 -0.504092
4.67319 4.76919 8.13090 -1.177169 -0.909640 0.219471
6.89100 8.75051 3.04442 -1.038748 0.412546 -0.514849
6.56488 8.68481 8.46904 0.455157 0.020480 0.111650
-----------------------------------------------------------------------------------
total drift: 0.003332 0.017332 -0.011104
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -739.8360704410 eV
energy without entropy= -739.8477892646 energy(sigma->0) = -739.83997672
d Force =-0.5590075E+00[-0.108E+02, 0.964E+01] d Energy =-0.6682731E+00 0.109E+00
d Force =-0.8356393E+00[-0.771E+02, 0.755E+02] d Ewald =-0.1151315E+02 0.107E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 333840 0
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 520 -------------------------------------------
RANDOM_SEED = 569612804 334482 0
--------------------------------------- Ionic step 521 -------------------------------------------
RANDOM_SEED = 569612804 335124 0
--------------------------------------- Ionic step 522 -------------------------------------------
RANDOM_SEED = 569612804 335766 0
--------------------------------------- Ionic step 523 -------------------------------------------
RANDOM_SEED = 569612804 336408 0
--------------------------------------- Ionic step 524 -------------------------------------------
RANDOM_SEED = 569612804 337050 0
--------------------------------------- Ionic step 525 -------------------------------------------
RANDOM_SEED = 569612804 337692 0
--------------------------------------- Ionic step 526 -------------------------------------------
RANDOM_SEED = 569612804 338334 0
--------------------------------------- Ionic step 527 -------------------------------------------
RANDOM_SEED = 569612804 338976 0
--------------------------------------- Ionic step 528 -------------------------------------------
RANDOM_SEED = 569612804 339618 0
--------------------------------------- Ionic step 529 -------------------------------------------
--------------------------------------------
Iteration 529( 1) number of electron 520.0000067 magnetization
--------------------------------------------
Iteration 529( 2) number of electron 520.0000067 magnetization
--------------------------------------------
Iteration 529( 3) number of electron 520.0000067 magnetization
--------------------------------------------
Iteration 529( 4) number of electron 519.9999780 magnetization
--------------------------------------------
Iteration 529( 5) number of electron 519.9999781 magnetization
--------------------------------------------
Iteration 529( 6) number of electron 519.9999780 magnetization
--------------------------------------------
Iteration 529( 7) number of electron 519.9999779 magnetization
--------------------------------------------
Iteration 529( 8) number of electron 519.9999780 magnetization
--------------------------------------------
Iteration 529( 9) number of electron 519.9999780 magnetization
--------------------------------------------
Iteration 529( 10) number of electron 519.9999780 magnetization
--------------------------------------------
Iteration 529( 11) number of electron 519.9999780 magnetization
--------------------------------------------
Iteration 529( 12) number of electron 519.9999780 magnetization
--------------------------------------------
Iteration 529( 13) number of electron 519.9999780 magnetization
--------------------------------------------
Iteration 529( 14) number of electron 519.9999780 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -30.2061465 -11.5652247 -4.2272641 1.3726704 -9.6004539 -7.0315961
in kB -56.1232228 -21.4882650 -7.8542850 2.5504309 -17.8377079 -13.0647527
external PRESSURE = -28.4885910 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.64 kB
total pressure = -21.85 kB
Total+kin. -48.940 -15.775 -0.821 3.056 -17.044 -14.295
energy-cutoff : 400.00
volume of cell : 862.31
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.92059 3.79951 0.25631 -0.217836 1.305575 0.948259
1.53985 1.45635 1.57319 -0.103371 0.973887 -0.696009
3.75011 3.48943 2.94885 -2.289992 0.887901 -0.146773
1.49414 1.53880 4.19274 0.965103 0.669480 1.684792
3.97988 3.79781 5.62751 -1.999135 0.586263 -0.496753
1.49737 1.78380 6.93472 1.052616 -0.602922 -0.921410
3.72080 3.66858 8.30859 0.391588 0.147602 -0.952921
1.45591 1.63366 9.61724 -0.146689 0.331136 -0.905112
4.42974 8.41088 0.24400 1.651351 -1.161048 -0.329464
1.72746 5.86962 1.64175 0.900313 -0.317639 -1.403448
4.02175 7.85144 2.95655 0.492717 -0.864585 0.391368
1.87785 5.93887 4.22185 0.358533 -0.899112 0.375048
4.67377 8.58200 5.69546 -1.213482 -0.626142 -1.097751
1.98010 6.07953 6.80435 -1.600691 -1.278894 0.166605
3.93503 7.99637 8.29030 0.806426 0.512011 -0.321743
1.85766 5.96705 9.76081 -0.945261 -1.017268 -0.991738
8.63314 4.21151 0.40387 1.394446 0.199108 -0.270316
5.94385 1.71497 1.51548 -1.721138 -0.899120 3.219359
8.22633 3.75073 3.10290 -0.361856 0.123594 -1.982702
6.04802 1.77400 4.40444 -0.020019 -0.624915 -3.031555
8.77765 4.36407 5.65188 1.447740 0.698560 -0.468369
6.06118 1.68725 6.87751 -1.349578 0.406868 1.938623
8.10534 3.85416 8.35935 0.489448 -0.390474 -0.683202
6.08127 1.81096 9.63032 -1.221548 -0.713746 -0.051913
9.25379 8.68475 0.40071 1.387158 -1.109250 -0.399608
6.13654 5.80886 1.44418 -1.036193 0.422799 -1.789286
8.96416 8.47301 3.24058 0.623636 -0.746292 -1.079361
6.70727 6.50528 4.11637 0.874910 1.105388 -0.468887
9.27857 8.84459 5.80469 0.712426 -1.393558 1.339420
6.13715 5.88793 6.60205 -0.109159 -0.341895 -0.350693
8.84995 8.51017 8.53335 1.243467 -1.159170 -0.630360
6.65120 6.37186 9.50940 -0.713947 0.826780 -0.663235
0.59357 0.75019 5.58412 0.385676 0.453133 -0.171621
2.86462 4.40233 1.61241 1.421981 -0.415993 -1.164241
4.48143 2.64542 1.58345 0.094737 -0.756325 -1.673075
2.26568 2.25347 0.20293 -0.738384 -0.796792 0.494642
0.75843 0.84042 2.88934 -1.623009 -2.964706 1.006078
2.98005 4.44727 4.20299 1.022590 0.018584 1.344859
4.56564 2.69848 4.38822 -0.167897 -0.110450 -0.382788
2.37457 2.25844 2.86568 2.221773 1.448933 0.779085
0.51638 0.62951 0.21836 0.656050 0.544906 0.243128
2.86728 4.50188 6.85518 0.812125 0.514231 -0.284679
4.55398 2.81820 6.95639 0.585453 -0.823001 -0.579183
2.24857 2.46734 5.50665 -0.160049 -1.977668 0.972984
0.70780 1.16671 8.22022 -0.341474 -0.250508 0.011082
3.01192 4.57855 9.62896 -0.711144 0.226868 2.091316
4.64988 2.89258 9.64631 -0.568004 0.057792 0.839313
2.36900 2.57495 8.31880 0.829103 0.270832 -0.088746
0.96371 5.17404 5.43817 -1.788109 -1.254328 1.981857
3.53971 8.93497 1.63569 -1.212724 1.705614 0.507999
4.96386 7.32065 1.54503 -0.021621 -0.043331 0.624657
2.56929 6.63076 0.31961 0.623102 -0.247456 -0.097680
0.89732 5.31712 2.94647 -0.160547 -0.589822 0.394273
3.64829 8.93929 4.40310 -1.873834 1.968314 -1.613288
5.22001 7.47867 4.21691 -0.232016 0.482420 0.579574
2.80355 6.61454 2.90950 1.445290 2.287458 0.469808
0.83564 4.95634 0.27334 -0.187590 -0.094374 0.568186
2.73550 0.29098 6.86918 0.319771 0.236816 0.867028
4.93974 7.45701 6.88380 0.542205 -1.139745 0.623853
2.75952 6.76885 5.49908 -0.368227 -1.256615 0.485605
1.02530 5.18878 8.26416 0.213526 0.167690 0.362900
3.44817 9.05177 9.65733 0.227385 -0.014642 -0.042536
5.06265 7.44322 9.56042 -1.585423 0.690129 0.102742
2.71769 6.81673 8.27434 0.125872 0.103438 0.055603
5.18444 0.70273 5.58746 0.774072 0.421811 0.813097
7.59382 4.79025 1.61925 0.563995 -0.781407 -0.038836
9.22290 3.17920 1.73285 -0.650446 0.442927 -0.139955
6.63234 2.51221 0.36499 1.133421 0.875000 -3.023060
5.43224 0.78354 2.97545 -0.092861 1.071583 -1.101328
7.76128 4.89335 4.33227 0.162617 -0.214617 -0.538750
9.35659 3.25925 4.35320 -1.927337 0.117085 -0.111604
6.79637 2.71030 2.92566 0.809181 -0.709820 1.383706
4.99096 0.55654 0.10098 -0.424502 1.193515 0.321194
7.61777 4.78012 6.82671 0.232716 -0.063459 0.956307
9.29827 3.39263 7.04529 -0.336800 0.242317 -0.128908
6.78840 2.60469 5.59099 -0.343175 -0.712559 2.247451
5.29446 0.86040 8.30150 1.540103 0.978871 -0.943762
7.79775 4.95559 9.63684 -1.128731 1.239659 -0.215795
9.10060 3.21221 9.79474 0.675480 0.274109 -0.208445
6.82419 2.78296 8.42797 0.460804 -0.064837 -1.995988
5.19545 4.93496 5.69250 0.517213 0.994323 -0.139658
7.81637 9.00601 1.10591 -1.933627 -0.021216 1.803685
0.69127 7.36614 1.62469 -0.622648 1.104442 1.400445
6.88004 6.73046 0.31383 1.491618 0.647746 0.885087
5.95413 5.70149 2.99915 -0.835791 -1.184960 -0.164090
7.41875 0.49946 4.48832 -0.163634 0.604649 0.832856
0.70832 7.37703 4.38797 0.210822 1.486927 -0.956144
7.63279 7.49516 3.17189 -0.744214 -0.613283 -0.052027
5.17170 5.05939 0.30989 -0.632140 -1.978721 0.378366
7.43984 0.52734 7.01682 -0.182135 0.920057 -0.777583
9.60438 7.54163 6.92762 0.044228 0.540399 0.028821
7.05469 6.86591 5.65747 0.037087 -0.043442 0.765010
6.06268 5.80036 8.14751 -0.251554 -1.084821 1.686758
7.54194 0.70752 9.63531 0.296405 0.476703 -1.054187
9.51275 7.41586 10.06475 -0.568310 1.106161 -1.040538
7.32850 7.71223 8.67003 1.332879 -0.760628 -0.451349
7.11451 8.78370 0.42642 -0.428687 -0.789654 0.265155
1.25164 4.20918 8.26387 0.362256 0.929504 -0.090529
7.83709 0.78925 2.43576 0.721341 0.266178 0.199052
1.17255 8.43324 8.51307 -0.971290 -0.762929 -0.281020
4.90407 4.23626 2.87908 0.524123 0.941578 0.006280
4.60073 4.74268 8.27606 0.697479 0.200775 -0.348076
6.75200 8.81738 3.00879 0.074817 -1.140758 0.325373
6.61065 8.56001 8.47628 0.031201 0.368567 0.251265
-----------------------------------------------------------------------------------
total drift: -0.015453 0.010100 -0.012126
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.4466409315 eV
energy without entropy= -740.4583183914 energy(sigma->0) = -740.45053342
d Force = 0.6559558E+00[-0.108E+02, 0.121E+02] d Energy = 0.6105705E+00 0.454E-01
d Force = 0.2520308E+01[-0.974E+02, 0.102E+03] d Ewald =-0.3948815E+01 0.647E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 340260 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 530 -------------------------------------------
RANDOM_SEED = 569612804 340902 0
--------------------------------------- Ionic step 531 -------------------------------------------
RANDOM_SEED = 569612804 341544 0
--------------------------------------- Ionic step 532 -------------------------------------------
RANDOM_SEED = 569612804 342186 0
--------------------------------------- Ionic step 533 -------------------------------------------
RANDOM_SEED = 569612804 342828 0
--------------------------------------- Ionic step 534 -------------------------------------------
RANDOM_SEED = 569612804 343470 0
--------------------------------------- Ionic step 535 -------------------------------------------
RANDOM_SEED = 569612804 344112 0
--------------------------------------- Ionic step 536 -------------------------------------------
RANDOM_SEED = 569612804 344754 0
--------------------------------------- Ionic step 537 -------------------------------------------
RANDOM_SEED = 569612804 345396 0
--------------------------------------- Ionic step 538 -------------------------------------------
RANDOM_SEED = 569612804 346038 0
--------------------------------------- Ionic step 539 -------------------------------------------
--------------------------------------------
Iteration 539( 1) number of electron 519.9999780 magnetization
--------------------------------------------
Iteration 539( 2) number of electron 519.9999780 magnetization
--------------------------------------------
Iteration 539( 3) number of electron 519.9999780 magnetization
--------------------------------------------
Iteration 539( 4) number of electron 519.9999984 magnetization
--------------------------------------------
Iteration 539( 5) number of electron 519.9999986 magnetization
--------------------------------------------
Iteration 539( 6) number of electron 519.9999989 magnetization
--------------------------------------------
Iteration 539( 7) number of electron 519.9999988 magnetization
--------------------------------------------
Iteration 539( 8) number of electron 519.9999987 magnetization
--------------------------------------------
Iteration 539( 9) number of electron 519.9999988 magnetization
--------------------------------------------
Iteration 539( 10) number of electron 519.9999987 magnetization
--------------------------------------------
Iteration 539( 11) number of electron 519.9999987 magnetization
--------------------------------------------
Iteration 539( 12) number of electron 519.9999987 magnetization
--------------------------------------------
Iteration 539( 13) number of electron 519.9999987 magnetization
--------------------------------------------
Iteration 539( 14) number of electron 519.9999987 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -37.7899744 -11.3810037 -10.3913930 -0.1671399 -11.0489844 -4.3710217
in kB -70.1523198 -21.1273976 -19.2903101 -0.3102741 -20.5110455 -8.1142503
external PRESSURE = -36.8566758 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.09 kB
total pressure = -29.77 kB
Total+kin. -62.940 -13.985 -12.377 -0.326 -20.150 -8.548
energy-cutoff : 400.00
volume of cell : 863.07
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.90264 3.84680 0.30709 0.591545 -1.706328 -0.382496
1.59684 1.51022 1.56833 -1.809031 -1.296772 0.947600
3.67297 3.45872 2.94798 1.120301 1.171586 -0.259230
1.50447 1.60760 4.18566 -0.493181 -1.436807 -0.300575
3.94733 3.80308 5.69913 0.162415 0.031124 -2.175308
1.50869 1.71282 6.86089 -0.703715 -0.240085 1.672179
3.81912 3.67788 8.27832 -0.804604 -1.002374 1.037381
1.44456 1.63419 9.56856 0.629714 -0.033826 0.714867
4.48317 8.37033 0.21556 0.290246 2.547045 1.279673
1.74687 5.80562 1.60234 0.985401 0.908600 0.650130
4.05272 7.96259 2.96491 -0.326458 0.496348 0.012896
1.99498 5.84156 4.21677 -1.338855 2.808905 1.565051
4.60513 8.50509 5.67436 0.538664 1.403990 -1.137109
1.87579 6.05032 6.88672 -0.316390 -0.028222 -1.088506
3.98443 7.98072 8.27069 -0.660086 -0.346406 1.154371
1.92112 5.90601 9.71540 -0.436848 1.137418 0.808809
8.76488 4.26225 0.34790 -2.510543 -1.423162 0.254005
5.96861 1.66412 1.56884 -0.658590 1.055555 -1.617734
8.17353 3.79514 2.98677 -0.721277 -0.428707 -0.243005
6.01603 1.71629 4.33831 0.735903 0.068827 0.854444
8.79122 4.35069 5.59909 -0.907609 0.011193 0.737697
6.00173 1.71138 6.92596 1.011750 0.470497 -0.739356
8.05287 3.88345 8.36827 -0.113162 -0.690919 -0.779245
6.04485 1.87383 9.68866 0.148611 -0.815153 0.294443
9.25233 8.58581 0.35828 -0.030768 2.141681 0.519880
6.12117 5.84397 1.34903 0.090925 -0.231624 0.316020
8.95698 8.46676 3.17498 0.959132 0.283154 0.577576
6.74502 6.54181 4.10290 -0.136841 -1.380875 -0.120180
9.34108 8.79954 5.78989 -0.690556 0.963207 -0.579670
6.09943 5.89818 6.64612 1.477160 -0.132322 -2.728599
8.86399 8.54314 8.50664 -0.302283 -0.727271 -0.946142
6.68459 6.49359 9.49923 -0.390267 -1.190253 -5.499787
0.71981 0.71875 5.50291 -1.001373 -0.268708 1.965696
2.86072 4.36867 1.53683 -0.022624 0.613636 0.957660
4.40591 2.48977 1.45102 0.568767 1.518327 0.996373
2.24478 2.27195 0.20493 -1.164985 -0.084787 -0.696510
0.74385 0.74140 2.93405 1.651836 1.585855 -0.892065
2.97206 4.52492 4.30244 1.840634 -2.273018 -0.254483
4.49968 2.72737 4.36902 0.453589 0.036210 -0.547154
2.42988 2.38563 2.89204 -1.920423 -1.273310 0.580180
0.57863 0.59514 0.20435 -1.244678 -0.134546 -0.107083
2.98083 4.60401 6.87701 -0.877922 -1.098914 0.728205
4.55447 2.71761 6.93019 -0.874024 1.036527 0.523274
2.38149 2.27348 5.52760 -0.241193 1.097437 0.341963
0.64143 1.19640 8.21670 0.883403 -0.574365 -1.277727
2.99787 4.58949 9.69196 1.039774 -0.802594 0.091072
4.69131 2.93391 9.68567 -1.670859 0.787601 -0.281680
2.41374 2.60333 8.28145 -0.015548 -0.186496 0.012018
0.83884 5.20598 5.55767 0.688406 -0.797844 -0.175480
2.75106 0.18994 1.57563 0.323250 -0.620356 -0.543823
5.01279 7.42461 1.59639 0.435074 -0.830380 -0.768337
2.60429 6.55643 0.32668 -0.015181 0.701187 -0.400857
0.92932 5.29059 2.98563 1.423143 0.367696 -0.388423
2.76168 0.15537 4.15981 1.375141 -0.602614 1.500553
5.30211 7.57976 4.31491 -1.277338 -0.347451 -1.201344
2.91451 6.76191 2.90139 -0.970662 -1.341939 1.117903
0.85938 4.98387 0.35712 0.211438 0.595101 -1.087183
2.81612 0.29241 7.04487 0.405206 -0.538179 -1.755410
4.96518 7.32064 6.81342 -0.798119 1.086151 1.226203
2.76466 6.66242 5.62797 -0.362525 0.179169 -1.616431
1.05688 5.21233 8.40146 -0.191043 -2.112133 -2.951940
3.46120 9.01563 9.72122 -0.319213 0.243719 -1.471206
5.02604 7.45442 9.55545 0.576435 -0.634335 0.094094
2.69967 6.82222 8.29414 0.880385 0.156046 0.297915
5.18973 0.69555 5.67485 -1.348055 -1.076417 -0.202244
7.62953 4.79989 1.49926 -0.323637 -0.022832 0.968008
9.20659 3.25140 1.77656 1.087499 -0.646931 -1.813692
6.73291 2.52432 0.29742 -0.849249 -0.822676 1.189368
5.39144 0.76641 2.97260 0.256826 -0.860280 -0.678636
7.76779 4.89764 4.24759 0.204308 -0.126594 0.095173
9.28166 3.20943 4.28403 -0.525966 0.839472 0.962555
6.84460 2.61746 2.96441 -0.261619 0.145581 -0.305693
4.90015 0.65217 0.11035 0.149148 -0.446472 -0.567271
7.61519 4.74355 6.93135 0.415693 0.546488 -1.219371
9.29200 3.36802 6.95757 0.882917 -0.265576 0.046009
6.69470 2.53327 5.60450 0.045514 0.508079 1.097623
5.38742 0.91229 8.37887 -0.357951 -0.478791 -1.375282
7.65471 4.94625 9.71043 0.814947 0.620144 -1.051320
9.08083 3.22908 9.74673 1.039233 1.046252 0.238653
6.75987 2.80713 8.31866 0.618291 -0.662775 -0.072413
5.18141 4.93709 5.68979 0.819479 0.628292 0.108521
7.68786 9.00747 1.13432 1.159604 -0.526176 1.109511
9.74996 7.75099 1.76694 0.277782 -0.788131 -0.364505
6.92835 6.82707 0.24812 -0.004357 0.373960 3.967290
5.97003 5.65235 2.91719 -0.151833 0.882510 1.934232
7.40710 0.54515 4.46186 0.540290 -0.957356 0.767802
0.79024 7.51223 4.31138 0.309798 -0.946324 0.336515
7.60238 7.50430 3.09842 -0.664148 -0.295667 0.243925
5.15716 4.94004 0.40252 0.285453 0.705493 -0.036083
7.48092 0.58005 6.98994 0.616071 -0.311961 -0.225161
9.67345 7.54933 6.89269 -0.673863 1.055392 0.358213
7.21858 6.77080 5.68471 -1.805376 -0.294989 -0.230457
6.03152 5.79617 8.16832 -0.136080 -0.234296 4.095422
7.43102 0.65474 9.61301 1.828933 0.145673 -0.072876
9.43274 7.39019 9.95660 0.881065 0.156541 1.196255
7.42603 7.63739 8.54995 0.281336 0.037237 -0.349773
7.05574 8.44909 0.62633 -0.379568 0.034791 -0.064059
1.38852 4.27171 8.06213 -0.487186 0.991723 1.260035
7.97799 0.77583 2.42134 -0.202660 1.212956 -0.758686
1.17080 8.27532 8.51519 0.033212 0.501868 -0.268615
4.79767 4.19904 2.62326 0.632082 0.946755 0.698433
4.75059 4.69607 8.20694 0.180909 0.078000 0.144191
6.64335 8.67801 3.02892 0.016477 0.804789 0.305077
6.67530 8.86807 8.57902 -0.393002 -0.367142 -0.263028
-----------------------------------------------------------------------------------
total drift: -0.008209 0.001325 0.019697
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.4055269966 eV
energy without entropy= -740.4172973745 energy(sigma->0) = -740.40945046
d Force =-0.1474770E-01[-0.120E+02, 0.120E+02] d Energy =-0.4111393E-01 0.264E-01
d Force = 0.1015344E+02[-0.851E+02, 0.105E+03] d Ewald = 0.2899952E+01 0.725E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 346680 0
maximum distance moved by ions : 0.77E-02
--------------------------------------- Ionic step 540 -------------------------------------------
RANDOM_SEED = 569612804 347322 0
--------------------------------------- Ionic step 541 -------------------------------------------
RANDOM_SEED = 569612804 347964 0
--------------------------------------- Ionic step 542 -------------------------------------------
RANDOM_SEED = 569612804 348606 0
--------------------------------------- Ionic step 543 -------------------------------------------
RANDOM_SEED = 569612804 349248 0
--------------------------------------- Ionic step 544 -------------------------------------------
RANDOM_SEED = 569612804 349890 0
--------------------------------------- Ionic step 545 -------------------------------------------
RANDOM_SEED = 569612804 350532 0
--------------------------------------- Ionic step 546 -------------------------------------------
RANDOM_SEED = 569612804 351174 0
--------------------------------------- Ionic step 547 -------------------------------------------
RANDOM_SEED = 569612804 351816 0
--------------------------------------- Ionic step 548 -------------------------------------------
RANDOM_SEED = 569612804 352458 0
--------------------------------------- Ionic step 549 -------------------------------------------
--------------------------------------------
Iteration 549( 1) number of electron 519.9999987 magnetization
--------------------------------------------
Iteration 549( 2) number of electron 519.9999987 magnetization
--------------------------------------------
Iteration 549( 3) number of electron 519.9999987 magnetization
--------------------------------------------
Iteration 549( 4) number of electron 520.0000212 magnetization
--------------------------------------------
Iteration 549( 5) number of electron 520.0000210 magnetization
--------------------------------------------
Iteration 549( 6) number of electron 520.0000208 magnetization
--------------------------------------------
Iteration 549( 7) number of electron 520.0000208 magnetization
--------------------------------------------
Iteration 549( 8) number of electron 520.0000209 magnetization
--------------------------------------------
Iteration 549( 9) number of electron 520.0000208 magnetization
--------------------------------------------
Iteration 549( 10) number of electron 520.0000208 magnetization
--------------------------------------------
Iteration 549( 11) number of electron 520.0000208 magnetization
--------------------------------------------
Iteration 549( 12) number of electron 520.0000208 magnetization
--------------------------------------------
Iteration 549( 13) number of electron 520.0000208 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -24.4202143 2.4954017 -22.9324248 6.3866680 -8.6175314 -7.8564038
in kB -45.3668639 4.6358540 -42.6029101 11.8648876 -16.0092934 -14.5953018
external PRESSURE = -27.7779733 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.98 kB
total pressure = -20.80 kB
Total+kin. -38.065 11.565 -35.888 12.095 -15.873 -13.931
energy-cutoff : 400.00
volume of cell : 862.42
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.91331 3.70318 0.31759 -0.923398 2.005557 -0.287389
1.44691 1.47124 1.57664 0.503603 0.824629 -0.298223
3.72745 3.54971 2.94960 -1.515176 -0.325046 1.106800
1.51266 1.61845 4.21638 0.093265 -0.586493 0.208771
3.92364 3.78343 5.69730 0.688097 0.228666 -2.998200
1.54058 1.72904 6.86825 0.532419 -0.569887 1.069692
3.85834 3.67787 8.29447 -3.878604 -2.448718 0.130069
1.51111 1.59467 9.58760 -0.818672 -0.104558 -2.081033
4.56558 8.48907 0.28359 -0.444932 -0.334463 -0.625781
1.85554 5.82442 1.59623 -0.092900 1.017847 0.248013
3.98654 8.03599 2.97235 1.588744 -0.959632 0.530051
1.99458 5.92119 4.27371 -1.138028 -0.894147 -0.767131
4.63776 8.54289 5.63956 0.291565 -0.620923 1.571457
1.86693 6.01355 6.85900 -0.485137 -0.671392 -0.699119
3.92798 7.97414 8.34273 1.277343 0.971511 -1.744680
1.96894 5.89620 9.70851 -1.678449 -0.003387 -0.495936
8.74356 4.23896 0.35186 0.025417 0.941503 -0.909304
5.90223 1.72878 1.53784 -0.692133 -1.660551 1.945611
8.12210 3.78499 2.93245 0.140135 -0.470616 0.114194
5.98014 1.67370 4.33881 -0.449329 0.084904 -0.263792
8.67889 4.36472 5.62631 1.737564 -0.655764 -1.616922
6.06058 1.74742 6.89166 -0.802882 -0.610498 0.869472
7.98885 3.87760 8.31685 1.779418 0.515646 0.277997
6.03564 1.81359 9.71393 0.777193 -1.442724 -1.301140
9.22892 8.61342 0.32479 -0.256977 1.089839 -0.893184
6.00917 5.89490 1.35798 0.357324 -0.125738 0.658391
9.00555 8.54029 3.15043 -0.456806 -0.370715 -0.458801
6.71544 6.50009 4.08250 0.740298 1.084307 2.125456
9.31395 8.88337 5.77107 0.463746 -0.278205 0.784975
6.10203 5.85517 6.62370 0.202539 2.141439 3.032975
8.84586 8.44362 8.38909 1.469609 1.088136 1.529808
6.65261 6.58401 9.46164 0.256654 -1.628573 -0.374524
0.73010 0.70613 5.61857 -0.366065 0.375020 -0.659793
2.89254 4.41452 1.62769 0.617755 -0.277733 -1.284815
4.42209 2.62493 1.54244 0.214293 -0.290916 0.024517
2.21364 2.23494 0.19539 -0.101884 0.193159 0.564708
0.83258 0.71470 2.92272 0.462229 -0.436464 0.586924
3.05274 4.44576 4.29198 -0.831508 1.490526 0.428652
4.45231 2.70628 4.32491 2.204893 -1.082945 0.181722
2.32107 2.41507 2.94286 0.891111 -0.156735 -0.986306
0.48976 0.60277 0.22834 0.740241 0.638797 -0.005976
2.90508 4.53836 6.78424 0.287685 0.185633 1.889155
4.53274 2.74638 6.93076 0.663827 -0.498238 -0.087707
2.43896 2.28832 5.55099 -1.708739 0.454046 -0.321937
0.78197 1.11281 8.16508 -0.488056 0.321450 1.228089
3.02578 4.50898 9.68795 0.359147 0.123136 -0.210917
4.58672 2.87849 9.67276 0.970784 -0.275683 0.020879
2.39157 2.55634 8.18437 1.707269 1.619192 1.869959
0.80291 5.16378 5.54787 0.987001 0.346108 0.004143
2.81147 0.19271 1.47821 -1.143555 -0.082914 1.585386
5.08089 7.41098 1.64915 -1.116354 0.614454 -1.194748
2.68899 6.56773 0.23252 -0.367352 0.620327 1.837543
1.02818 5.37287 2.97265 0.342392 -0.299870 0.177916
2.80631 0.15472 4.22771 -0.609668 0.902249 0.047835
5.21502 7.55950 4.25378 -0.021186 -0.182423 0.041545
2.94712 6.74087 3.00740 -0.329438 0.279325 -0.859761
0.87096 5.05871 0.32156 -0.230677 -0.847155 -0.311147
2.89549 0.26685 6.97792 -1.280053 0.087290 -0.003159
4.92543 7.36233 6.85987 0.072232 -0.698081 0.413064
2.73721 6.63289 5.57105 -0.362005 0.800577 0.865206
1.13082 5.14754 8.25836 -0.799722 1.220747 0.181368
3.44907 9.04407 9.67774 1.118441 -0.185926 0.327197
5.05931 7.44614 9.64841 -0.359824 1.244803 0.151780
2.74812 6.79625 8.34156 -0.531379 -0.589385 -0.552745
5.11983 0.67195 5.81152 1.026364 0.281913 -2.314219
7.58510 4.72252 1.43782 -0.105859 -0.312953 1.897555
9.30257 3.20389 1.69829 -1.522656 0.537345 -0.324640
6.66758 2.44531 0.33090 0.558223 1.506873 -0.564065
5.32258 0.73023 2.94224 1.389296 0.178404 -0.357261
7.81441 4.96948 4.19883 -0.278139 -0.436754 -0.077725
9.16403 3.18983 4.23576 0.075152 0.075447 1.496631
6.78678 2.60336 2.91502 0.115888 0.373424 0.014550
4.92003 0.76831 0.14745 0.778535 -0.791926 0.231269
7.63327 4.80386 6.85719 -1.154165 -0.156025 1.378008
9.26066 3.31804 6.92415 -0.428723 0.567867 0.195111
6.65920 2.54127 5.54811 0.348346 1.192574 1.325520
5.41404 0.89262 8.40208 -0.329283 0.244636 -1.526872
7.65991 5.01519 9.61763 0.645938 0.289140 -0.270098
9.13387 3.34749 9.74052 0.587347 -1.110957 -1.246025
6.81398 2.73337 8.28440 -0.459609 0.093475 0.192776
5.25776 4.98357 5.66104 -2.331854 -2.548851 -1.236808
7.80030 8.92541 1.23873 -1.182039 1.241500 -0.397597
9.72838 7.76394 1.72996 1.425623 -0.721111 0.133642
6.97265 6.90220 0.34509 -1.101107 -1.840145 -0.621735
5.99533 5.66081 2.97414 -0.844318 -0.692094 -2.296471
7.40751 0.53334 4.55431 -1.034295 0.096861 -1.567377
0.78314 7.53434 4.33530 0.440184 -0.699137 0.347755
7.55197 7.57127 3.14015 0.413359 0.449391 0.549469
5.10037 4.95783 0.37141 0.449796 0.058892 0.497984
7.52191 0.64650 6.94183 -0.464701 -0.342722 0.960785
9.59849 7.61348 6.97889 0.585510 -0.427488 -1.146072
7.08722 6.74509 5.69851 0.209973 1.161254 -1.706142
5.94386 5.80198 8.24903 -0.011733 -0.876308 -0.732995
7.53261 0.70800 9.64308 -0.561280 -0.804131 -0.665307
9.40003 7.40652 9.88897 0.924304 -0.529774 1.011421
7.35139 7.65225 8.44140 1.112286 0.783486 -0.050288
7.17998 8.29359 0.73877 0.054474 -0.048197 0.556297
1.34545 4.20885 8.10194 0.377272 -0.962270 0.176770
8.05431 0.95362 2.49185 -0.363558 -0.233880 -0.075818
1.09683 8.49622 8.62975 -0.549368 -0.722303 -0.681913
4.85368 4.32513 2.76338 0.476776 0.481415 0.226888
4.85595 4.48945 7.98521 1.255292 1.884711 0.457682
6.76331 8.66152 3.01935 -0.427643 -0.058623 0.201302
6.66798 8.82738 8.53401 -0.380364 -0.026525 -0.336956
-----------------------------------------------------------------------------------
total drift: 0.002592 0.000757 -0.007819
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.9764277423 eV
energy without entropy= -740.9880786333 energy(sigma->0) = -740.98031137
d Force = 0.4831107E+00[-0.929E+01, 0.103E+02] d Energy = 0.5709007E+00-0.878E-01
d Force =-0.1455963E+02[-0.956E+02, 0.665E+02] d Ewald =-0.8195202E+01-0.636E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 353100 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 550 -------------------------------------------
RANDOM_SEED = 569612804 353742 0
--------------------------------------- Ionic step 551 -------------------------------------------
RANDOM_SEED = 569612804 354384 0
--------------------------------------- Ionic step 552 -------------------------------------------
RANDOM_SEED = 569612804 355026 0
--------------------------------------- Ionic step 553 -------------------------------------------
RANDOM_SEED = 569612804 355668 0
--------------------------------------- Ionic step 554 -------------------------------------------
RANDOM_SEED = 569612804 356310 0
--------------------------------------- Ionic step 555 -------------------------------------------
RANDOM_SEED = 569612804 356952 0
--------------------------------------- Ionic step 556 -------------------------------------------
RANDOM_SEED = 569612804 357594 0
--------------------------------------- Ionic step 557 -------------------------------------------
RANDOM_SEED = 569612804 358236 0
--------------------------------------- Ionic step 558 -------------------------------------------
RANDOM_SEED = 569612804 358878 0
--------------------------------------- Ionic step 559 -------------------------------------------
--------------------------------------------
Iteration 559( 1) number of electron 520.0000208 magnetization
--------------------------------------------
Iteration 559( 2) number of electron 520.0000208 magnetization
--------------------------------------------
Iteration 559( 3) number of electron 520.0000208 magnetization
--------------------------------------------
Iteration 559( 4) number of electron 520.0000132 magnetization
--------------------------------------------
Iteration 559( 5) number of electron 520.0000133 magnetization
--------------------------------------------
Iteration 559( 6) number of electron 520.0000132 magnetization
--------------------------------------------
Iteration 559( 7) number of electron 520.0000131 magnetization
--------------------------------------------
Iteration 559( 8) number of electron 520.0000132 magnetization
--------------------------------------------
Iteration 559( 9) number of electron 520.0000132 magnetization
--------------------------------------------
Iteration 559( 10) number of electron 520.0000132 magnetization
--------------------------------------------
Iteration 559( 11) number of electron 520.0000132 magnetization
--------------------------------------------
Iteration 559( 12) number of electron 520.0000132 magnetization
--------------------------------------------
Iteration 559( 13) number of electron 520.0000132 magnetization
--------------------------------------------
Iteration 559( 14) number of electron 520.0000132 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -17.9801263 -7.8027150 -20.6413944 -6.0476453 -14.9235213 -9.8888776
in kB -33.4924787 -14.5345067 -38.4497556 -11.2652507 -27.7987879 -18.4205058
external PRESSURE = -28.8255803 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.60 kB
total pressure = -22.22 kB
Total+kin. -26.459 -7.345 -32.866 -11.290 -28.274 -17.842
energy-cutoff : 400.00
volume of cell : 860.11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.86884 3.72050 0.33720 -0.009220 0.962904 -1.863677
1.40307 1.51255 1.63351 0.104012 -0.283794 -0.127800
3.68369 3.59252 2.97283 -1.922377 -1.064211 0.152029
1.53709 1.55199 4.30421 -1.052733 -0.443033 -2.628428
3.90000 3.72539 5.53521 0.878971 1.426805 1.707807
1.60848 1.66378 6.91639 -0.472797 0.969479 -0.740366
3.74379 3.65410 8.21882 0.670197 0.582888 0.399754
1.52077 1.62394 9.53506 0.736851 1.581612 3.133638
4.54406 8.55290 0.26633 -1.769950 -0.132797 0.937243
1.94226 5.91939 1.65780 -1.190542 0.160592 -0.429992
4.08276 8.05004 3.03535 -1.184672 -0.574353 -0.882499
1.98386 5.99381 4.26415 -1.349205 0.413359 0.067896
4.69322 8.55496 5.73742 -1.032125 -0.227856 -1.688685
1.80652 6.04519 6.77742 0.921428 -1.327723 0.620895
3.97148 8.01354 8.33645 -1.125227 -0.238351 -1.146563
1.91904 5.93626 9.68705 0.162388 -0.779185 1.611808
8.70964 4.26822 0.27877 0.449176 0.695284 -0.110226
5.81351 1.68548 1.50393 1.354263 1.109650 1.875650
8.01235 3.79976 2.89210 0.808872 -1.041872 0.563464
5.99041 1.69957 4.42191 1.111257 0.503362 -1.824919
8.72749 4.36343 5.57059 0.415454 0.587715 -0.533936
6.05415 1.75965 6.95244 0.035561 1.588774 -1.191921
8.05065 3.92232 8.30434 0.806009 -0.833915 -1.117656
6.06571 1.76968 9.70371 -0.069465 2.101169 -0.699119
9.17071 8.69949 0.33587 2.192883 0.512577 0.962007
5.93122 5.93870 1.35452 1.020904 -0.527714 0.752559
8.93720 8.53503 3.09514 1.777563 -0.216583 1.426478
6.66580 6.51464 4.12856 0.450553 -1.063706 -1.302534
9.28299 8.90193 5.80203 -0.171863 0.189555 -2.127113
6.11181 5.90705 6.65690 -0.381622 -1.526955 -0.890317
8.83214 8.46347 8.40749 1.087596 0.217256 0.004579
6.62103 6.58313 9.46529 0.363527 -1.706408 -1.821850
0.69074 0.70765 5.58505 -0.079361 0.698683 1.291525
2.91408 4.42983 1.58778 -0.025302 -0.016164 0.651091
4.50614 2.75868 1.64004 -0.730296 -1.173080 -0.862882
2.19015 2.21580 0.22999 0.579373 0.800363 0.292266
0.83162 0.64980 3.03242 0.241386 0.923320 -0.728940
2.91690 4.52490 4.38384 0.886418 -1.371803 -1.898855
4.52443 2.60484 4.33471 -1.694949 1.069674 -0.454201
2.31231 2.38221 2.92070 0.635708 0.680819 0.451722
0.55878 0.64728 0.31158 -1.631519 -1.312461 -1.961306
2.94728 4.47615 6.78790 -0.114644 0.746522 0.837895
4.56824 2.77914 6.83346 -0.214915 -0.453773 1.885065
2.32184 2.39120 5.54124 -0.192026 -0.494762 0.663038
0.88489 1.06693 8.21372 -1.662845 -0.609877 -0.811263
3.00299 4.47442 9.73792 -1.061259 1.052737 -0.281291
4.59835 2.80135 9.76118 -0.034142 0.349626 -1.164492
2.44612 2.60184 8.20202 -0.338500 -1.318601 0.788704
0.83247 5.29526 5.53542 -0.427312 -2.166641 -0.288451
2.73832 0.19582 1.54476 0.621284 -0.219806 0.639994
5.05336 7.50019 1.55081 0.168026 -0.809943 0.448918
2.67111 6.62941 0.35903 0.032786 0.056400 -2.353713
1.02918 5.44825 2.94615 0.600207 -0.889843 0.609465
2.83914 0.18720 4.27782 0.128286 0.762362 0.505674
5.11360 7.48240 4.33756 1.158650 0.044550 -0.433091
2.97335 6.71810 2.95293 0.724907 1.314807 0.396337
0.85488 5.04980 0.20220 -0.171898 -0.774981 1.206608
2.67579 0.20390 6.89248 2.325607 -0.367447 0.493034
4.95146 7.37038 6.92722 0.152198 0.595967 0.592433
2.80342 6.71087 5.62268 -1.068623 -0.003553 -0.353572
1.14731 5.13632 8.19837 -0.874620 3.430108 0.325631
2.76165 0.20914 9.56699 -1.099693 0.950829 -0.512388
5.07495 7.59413 9.56976 1.649655 -1.195676 0.824283
2.74206 6.82859 8.35731 -0.055935 0.181246 -0.258616
5.23761 0.64723 5.65690 -1.163202 -0.582850 0.652150
7.62049 4.72627 1.51964 -1.217943 1.607119 -0.808935
9.10029 3.14204 1.61416 1.162479 -0.279192 0.857144
6.64626 2.54967 0.35532 -0.166604 -1.307912 -0.926647
5.38590 0.74109 2.95957 -0.572991 0.521044 -0.403371
7.86567 4.99618 4.12851 -1.521392 0.722992 0.981296
9.11429 3.21135 4.29736 0.763847 -0.395771 0.586361
6.70422 2.69881 2.91683 0.325841 -0.734889 0.797454
4.98759 0.72576 0.19344 -0.627464 0.062527 -0.549805
7.63412 4.88116 6.86522 -0.343320 -0.336159 -0.344011
9.23760 3.40069 6.99361 0.460398 -0.501649 -0.195269
6.61476 2.63371 5.61645 1.187800 -0.165203 1.227432
5.34342 0.94667 8.27039 0.283337 -1.803335 1.252156
7.80700 5.08944 9.49809 0.089784 -0.078863 1.540303
9.24687 3.34779 9.61688 -0.870633 -0.135891 0.412044
6.82010 2.73250 8.36754 0.427811 0.692175 -0.735851
5.23732 4.87945 5.60486 0.861762 1.979205 1.106790
7.66488 8.98622 1.23462 1.050971 -1.028356 -1.282688
0.74094 7.39590 1.60686 -1.467017 1.025869 0.287816
6.97801 6.79285 0.30901 -0.831007 -0.133187 0.321603
5.86621 5.67501 2.95950 0.673514 1.090989 -0.905630
7.38932 0.60118 4.50887 0.458477 -0.349408 -0.560759
0.77936 7.50033 4.37926 -0.244574 0.438206 -1.212935
7.58719 7.52646 3.23912 -0.105857 0.510384 -0.924993
5.07532 4.98883 0.36718 0.472064 0.232020 0.256852
7.45958 0.63640 6.94511 0.087019 -0.108537 1.104303
9.55105 7.62167 6.87368 0.210211 0.080164 1.696540
7.10174 6.85413 5.64768 -1.205747 -0.373272 1.522058
5.97934 5.70196 8.26764 -0.272493 0.589060 -0.193862
7.53951 0.69587 9.63638 -1.256425 -0.046867 -0.091466
9.43256 7.47416 9.90010 0.397564 0.183809 0.277876
7.34014 7.71847 8.44688 -0.453318 -0.314882 0.474788
7.10433 8.46608 0.55603 0.165690 -0.025393 1.458412
1.31458 4.21914 8.02274 0.603655 -1.855142 -0.027638
8.04839 0.97548 2.36920 -0.276952 -0.765269 0.376018
1.04283 8.54255 8.55611 0.278462 -0.652769 -0.849763
4.79701 4.37749 3.06659 0.395623 0.725449 0.127922
4.62294 4.71524 8.41056 0.445002 -0.223917 -0.511100
6.74683 8.78500 3.02717 -0.049728 -0.821311 0.199264
6.60771 8.78041 8.45807 -0.183942 0.473582 -0.630895
-----------------------------------------------------------------------------------
total drift: 0.013020 0.008697 -0.010206
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.7504537977 eV
energy without entropy= -740.7623541028 energy(sigma->0) = -740.75442057
d Force =-0.3969630E+00[-0.109E+02, 0.101E+02] d Energy =-0.2259739E+00-0.171E+00
d Force =-0.4203435E+01[-0.789E+02, 0.705E+02] d Ewald = 0.1641985E+02-0.206E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 359520 0
maximum distance moved by ions : 0.95E-02
--------------------------------------- Ionic step 560 -------------------------------------------
RANDOM_SEED = 569612804 360162 0
--------------------------------------- Ionic step 561 -------------------------------------------
RANDOM_SEED = 569612804 360804 0
--------------------------------------- Ionic step 562 -------------------------------------------
RANDOM_SEED = 569612804 361446 0
--------------------------------------- Ionic step 563 -------------------------------------------
RANDOM_SEED = 569612804 362088 0
--------------------------------------- Ionic step 564 -------------------------------------------
RANDOM_SEED = 569612804 362730 0
--------------------------------------- Ionic step 565 -------------------------------------------
RANDOM_SEED = 569612804 363372 0
--------------------------------------- Ionic step 566 -------------------------------------------
RANDOM_SEED = 569612804 364014 0
--------------------------------------- Ionic step 567 -------------------------------------------
RANDOM_SEED = 569612804 364656 0
--------------------------------------- Ionic step 568 -------------------------------------------
RANDOM_SEED = 569612804 365298 0
--------------------------------------- Ionic step 569 -------------------------------------------
--------------------------------------------
Iteration 569( 1) number of electron 520.0000132 magnetization
--------------------------------------------
Iteration 569( 2) number of electron 520.0000132 magnetization
--------------------------------------------
Iteration 569( 3) number of electron 520.0000132 magnetization
--------------------------------------------
Iteration 569( 4) number of electron 519.9999792 magnetization
--------------------------------------------
Iteration 569( 5) number of electron 519.9999791 magnetization
--------------------------------------------
Iteration 569( 6) number of electron 519.9999791 magnetization
--------------------------------------------
Iteration 569( 7) number of electron 519.9999792 magnetization
--------------------------------------------
Iteration 569( 8) number of electron 519.9999792 magnetization
--------------------------------------------
Iteration 569( 9) number of electron 519.9999792 magnetization
--------------------------------------------
Iteration 569( 10) number of electron 519.9999792 magnetization
--------------------------------------------
Iteration 569( 11) number of electron 519.9999792 magnetization
--------------------------------------------
Iteration 569( 12) number of electron 519.9999792 magnetization
--------------------------------------------
Iteration 569( 13) number of electron 519.9999792 magnetization
--------------------------------------------
Iteration 569( 14) number of electron 519.9999792 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -13.4078393 0.9165924 -1.3298105 -4.2546978 -16.7791632 -10.2218242
in kB -25.1259508 1.7176709 -2.4920311 -7.9731958 -31.4437264 -19.1554394
external PRESSURE = -8.6334370 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.65 kB
total pressure = -1.98 kB
Total+kin. -17.901 6.311 5.651 -8.526 -33.258 -19.250
energy-cutoff : 400.00
volume of cell : 854.96
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.86033 3.78296 0.28712 1.261253 -0.794721 -0.392555
1.40110 1.62849 1.62265 1.389966 -0.899556 -0.380216
3.60630 3.58422 2.94735 1.478702 -0.259750 0.170718
1.49236 1.50739 4.21482 1.939389 0.805240 1.151212
3.94824 3.77381 5.57947 -0.682564 0.257807 -0.178445
1.60029 1.70252 6.92175 -0.894506 -1.077167 0.202761
3.78006 3.60726 8.26345 -0.287131 -0.000012 -0.849608
1.55608 1.69863 9.56775 -0.444001 -0.942779 -0.317071
4.48087 8.52718 0.25348 1.685033 0.550657 0.148812
1.89107 5.94981 1.58907 0.128414 -0.360791 0.055676
4.06814 8.05178 2.97801 1.087010 -0.040755 0.887615
1.92239 6.08161 4.22690 0.980126 -1.849823 1.383646
4.69075 8.54294 5.74873 -0.007272 -0.139773 -2.907313
1.82936 6.04913 6.80400 -0.388412 -0.959456 1.274610
3.97107 8.03063 8.26422 -0.235858 -1.185847 1.103204
1.86223 5.92135 9.69847 0.202412 1.084649 -1.498272
8.62057 4.33494 0.20432 -0.572280 0.665873 1.342636
5.89573 1.63422 1.54148 -2.054338 -0.136770 -0.415289
8.00229 3.76664 2.90194 -0.261501 0.828070 0.445973
6.04864 1.75117 4.39366 -1.794479 -0.536844 -0.285219
8.82620 4.35976 5.52207 -1.409692 0.443258 0.260859
6.09231 1.80760 7.00793 -1.260837 -1.168731 -0.961572
8.14971 3.97577 8.15617 -0.216772 -0.893021 1.196026
6.02930 1.89159 9.61234 0.598676 -2.286831 0.917148
9.22382 8.73617 0.31145 -1.243046 0.279731 -1.722795
5.90212 5.93169 1.32164 1.683039 0.359731 1.010511
9.00050 8.44149 3.09664 -2.007444 1.142785 -0.128671
6.68435 6.47142 4.07373 -1.075548 -0.056134 0.511677
9.17834 8.96000 5.73006 2.491686 -0.992252 1.679374
6.06891 5.87385 6.60826 0.588958 0.476782 0.189209
8.86967 8.43855 8.40299 0.309780 0.447840 -0.346716
6.58853 6.48114 9.36888 0.826914 1.016051 0.842126
0.69687 0.73814 5.53444 -1.397553 -0.858949 1.224951
2.93106 4.45455 1.50489 -1.230330 1.257555 1.158161
4.41489 2.66669 1.57979 0.394196 0.262091 -0.485569
2.26603 2.37108 0.30330 -1.945145 -1.354329 -1.174269
0.90350 0.70648 2.90022 -1.168558 -1.354106 0.805802
2.87583 4.42586 4.30369 0.431727 1.936300 0.319309
4.38456 2.66304 4.29464 2.337448 -0.143893 1.007205
2.32412 2.39609 2.94982 -0.469690 0.644620 -1.039963
0.51846 0.58806 0.25041 1.907389 2.178540 -0.239692
2.92516 4.53191 6.86389 0.437216 -0.608506 -0.211942
4.56823 2.68992 6.91108 -0.962538 1.276230 -0.099637
2.27409 2.41367 5.53104 -0.274737 -0.917284 0.928625
0.79413 1.04932 8.24725 0.362660 1.378848 -0.946619
2.91794 4.50438 9.58501 0.697583 -0.114213 0.992520
4.66944 2.88216 9.64209 -1.983375 1.144651 0.034521
2.52745 2.40536 8.25988 0.561139 1.669364 0.151075
0.79296 5.22695 5.46725 1.609343 0.394161 0.291574
2.81261 0.19022 1.56709 -1.167622 0.707805 -0.145679
5.11659 7.49505 1.55764 -1.261838 -0.303559 -0.758391
2.66939 6.61593 0.25059 -0.195245 0.387419 0.444612
1.08147 5.43865 2.93525 -0.655993 -0.574115 -0.667934
2.89990 0.22191 4.31226 -1.404986 0.241459 -0.931768
5.14225 7.46696 4.29527 -0.198208 0.717703 0.056921
2.95246 6.78640 2.90290 -0.482297 0.437593 0.495827
0.84037 5.05790 0.22413 -0.535675 -1.367803 1.650083
3.55173 9.05750 6.99283 0.281783 1.282703 -0.400955
5.02978 7.40238 6.95179 -0.623243 -0.413148 0.075098
2.74696 6.68380 5.67032 0.358277 0.664703 -3.095028
1.04165 5.19000 8.13538 -0.873599 1.365149 1.149010
2.79950 0.29747 9.51973 -0.849959 -0.601937 0.490164
5.11747 7.54073 9.50760 -1.033839 -0.220129 0.799497
2.70968 6.84821 8.35688 0.565706 -0.281655 -0.732049
5.17356 0.65803 5.62003 1.025840 0.871367 0.312835
7.50419 4.78129 1.52859 1.269737 -0.888473 -0.440485
9.02610 3.08047 1.70697 0.827584 1.358935 -1.368242
6.57000 2.53698 0.33059 1.487971 -0.012602 -0.408263
5.40079 0.76085 2.94218 0.216766 -1.278829 0.189558
7.77992 5.09966 4.11680 0.629290 -2.689653 -0.037101
9.12394 3.19804 4.29964 -0.906898 0.846397 -0.371875
6.74719 2.59179 2.96317 0.697090 1.230058 0.343981
4.94034 0.72066 0.17535 -0.272332 0.426201 -0.444018
7.67584 4.87379 6.78693 0.078720 -0.531503 -0.177252
9.32457 3.39946 7.00109 -0.138725 0.262673 -0.943170
6.66414 2.65515 5.72484 0.507799 -0.631905 -2.293936
5.31629 0.88112 8.29791 1.451428 0.475730 0.364142
7.78956 5.11454 9.53095 0.011682 -1.093868 -0.908446
9.22133 3.39974 9.57122 -0.057985 -0.041773 1.234785
6.88832 2.76671 8.27357 0.106739 0.673415 0.311145
5.29147 4.90241 5.58338 -1.489386 -0.303689 0.226611
7.71182 9.01070 1.03484 -0.114593 -1.012982 1.574918
9.63149 7.82083 1.67488 2.315954 -2.073375 0.192204
6.94506 6.74549 0.26984 -0.542926 0.434526 0.049833
5.77527 5.80244 2.91254 0.916968 -0.953872 -0.329828
7.44115 0.61845 4.44391 -1.215570 0.403905 0.199350
0.78086 7.47541 4.33506 0.441393 -0.079903 -0.401260
7.49799 7.55222 3.14771 1.100686 1.227242 -0.340597
5.16390 4.94489 0.31444 -1.418102 -0.434096 -0.684652
7.41530 0.57781 6.93219 0.043212 0.497305 0.786779
9.58760 7.64723 6.89820 -0.719990 0.088468 -1.181864
6.98664 6.83223 5.65449 0.559774 0.352594 -0.404013
5.97620 5.63241 8.19047 -0.110556 -0.422132 -0.393085
7.53832 0.67638 9.51656 -0.308399 0.670090 0.203425
9.47162 7.48065 9.88723 -0.116115 -0.286229 0.972228
7.31184 7.66432 8.42952 1.280889 -0.064797 0.304405
7.13259 8.19689 0.69782 0.582774 0.677641 0.357300
1.47661 4.34233 8.04089 0.419677 -1.379243 -0.073981
8.05074 0.86169 2.50135 -0.415787 0.036793 -0.623694
1.19670 8.32133 8.47625 -0.299783 0.070939 -0.594628
4.77993 4.41926 2.94182 -0.790767 -0.474325 0.018540
4.74388 4.57966 8.19395 -0.055802 0.191357 0.064618
6.66854 8.55048 3.04656 0.305821 1.058031 0.024545
6.66043 8.74382 8.55408 -0.356872 0.205722 -0.873627
-----------------------------------------------------------------------------------
total drift: -0.007078 0.016870 -0.027301
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.7347980384 eV
energy without entropy= -740.7465253396 energy(sigma->0) = -740.73870714
d Force =-0.1148116E+00[-0.108E+02, 0.106E+02] d Energy =-0.1565576E-01-0.992E-01
d Force = 0.1623415E+02[-0.636E+02, 0.961E+02] d Ewald = 0.6634206E+02-0.501E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 365940 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 570 -------------------------------------------
RANDOM_SEED = 569612804 366582 0
--------------------------------------- Ionic step 571 -------------------------------------------
RANDOM_SEED = 569612804 367224 0
--------------------------------------- Ionic step 572 -------------------------------------------
RANDOM_SEED = 569612804 367866 0
--------------------------------------- Ionic step 573 -------------------------------------------
RANDOM_SEED = 569612804 368508 0
--------------------------------------- Ionic step 574 -------------------------------------------
RANDOM_SEED = 569612804 369150 0
--------------------------------------- Ionic step 575 -------------------------------------------
RANDOM_SEED = 569612804 369792 0
--------------------------------------- Ionic step 576 -------------------------------------------
RANDOM_SEED = 569612804 370434 0
--------------------------------------- Ionic step 577 -------------------------------------------
RANDOM_SEED = 569612804 371076 0
--------------------------------------- Ionic step 578 -------------------------------------------
RANDOM_SEED = 569612804 371718 0
--------------------------------------- Ionic step 579 -------------------------------------------
RANDOM_SEED = 569612804 372360 0
--------------------------------------- Ionic step 580 -------------------------------------------
--------------------------------------------
Iteration 580( 1) number of electron 519.9999792 magnetization
--------------------------------------------
Iteration 580( 2) number of electron 519.9999792 magnetization
--------------------------------------------
Iteration 580( 3) number of electron 519.9999792 magnetization
--------------------------------------------
Iteration 580( 4) number of electron 520.0000164 magnetization
--------------------------------------------
Iteration 580( 5) number of electron 520.0000160 magnetization
--------------------------------------------
Iteration 580( 6) number of electron 520.0000157 magnetization
--------------------------------------------
Iteration 580( 7) number of electron 520.0000158 magnetization
--------------------------------------------
Iteration 580( 8) number of electron 520.0000159 magnetization
--------------------------------------------
Iteration 580( 9) number of electron 520.0000158 magnetization
--------------------------------------------
Iteration 580( 10) number of electron 520.0000158 magnetization
--------------------------------------------
Iteration 580( 11) number of electron 520.0000159 magnetization
--------------------------------------------
Iteration 580( 12) number of electron 520.0000158 magnetization
--------------------------------------------
Iteration 580( 13) number of electron 520.0000158 magnetization
--------------------------------------------
Iteration 580( 14) number of electron 520.0000158 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -0.3083599 4.4238912 12.5035318 -15.5692219 -0.9997594 -0.7151337
in kB -0.5821214 8.3514154 23.6041495 -29.3915547 -1.8873443 -1.3500283
external PRESSURE = 10.4578145 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.79 kB
total pressure = 17.25 kB
Total+kin. 7.258 14.310 30.182 -29.209 -2.855 -0.040
energy-cutoff : 400.00
volume of cell : 848.70
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79190 3.74172 0.25533 -0.020182 0.650074 0.497941
1.47391 1.56112 1.55848 0.567152 0.417806 1.200825
3.64910 3.61498 2.93583 -0.197348 -1.947546 -0.974179
1.53177 1.56018 4.23644 -0.269988 -0.478738 -0.904658
3.92582 3.80016 5.49707 0.097627 -0.939092 1.088409
1.53102 1.68526 6.85558 1.336671 0.011962 -0.282613
3.78226 3.63366 8.19298 -1.140389 -0.330805 -1.005203
1.48284 1.67858 9.50505 1.423089 1.157778 0.056073
4.53116 8.55264 0.20290 -0.653133 0.263486 0.385818
1.81937 5.89926 1.55742 -0.488145 0.787521 0.393422
3.99604 8.11318 2.96445 -0.499232 -0.863168 -0.466958
1.96754 5.96950 4.22189 -0.687035 0.283824 -1.057253
4.67820 8.51336 5.57966 -0.297890 0.919678 1.989642
1.75452 6.03445 6.82143 2.230420 -0.492819 -1.715234
4.05039 7.94963 8.26075 -2.119548 0.793581 -1.913974
1.87755 5.92097 9.65283 0.227489 0.544080 0.618344
8.55897 4.37098 0.23281 1.286051 -1.496668 -0.037104
5.88694 1.64968 1.50146 -0.001252 1.430667 1.106868
8.07973 3.79348 2.88244 -0.589163 -1.971142 -0.575831
6.03040 1.68729 4.33589 0.080799 0.843392 -0.199108
8.80581 4.45394 5.43025 -1.688776 -1.066442 2.062957
6.03762 1.73601 6.86153 -0.738564 0.717264 0.709963
8.09864 3.98118 8.13621 0.209176 -1.895545 -0.195155
6.00671 1.91656 9.62301 0.632066 0.030489 -1.884923
9.29060 8.76981 0.15260 -0.480581 -0.054506 3.272086
5.90460 5.93111 1.28248 0.805645 0.341642 -0.583962
8.97499 8.46087 3.13791 -1.189935 1.181058 -1.866907
6.65527 6.39564 4.08498 0.721894 2.055085 -1.306134
9.22381 8.88261 5.76333 -0.651283 0.877374 -1.453862
6.08455 5.83933 6.61700 0.747843 1.014124 0.593371
8.84309 8.49412 8.34041 -0.848053 -0.731246 -0.812537
6.62909 6.47839 9.33705 0.559551 -0.873598 1.170128
0.67796 0.65757 5.64742 0.210922 1.012071 -0.193341
2.90015 4.50198 1.63350 1.046832 -0.224343 -1.187623
4.43551 2.66848 1.49710 0.064742 0.694570 0.229286
2.29814 2.34492 0.18979 -0.414744 -0.420560 0.637364
0.92558 0.62199 2.97029 -1.534813 0.677780 -1.055528
2.92505 4.47315 4.22192 0.911206 0.182580 0.301449
4.47138 2.59643 4.31315 -0.235271 1.476581 0.316216
2.30325 2.41359 2.88584 0.587011 0.522352 0.429756
0.65315 0.72381 0.15660 -1.569311 -1.554868 0.810317
2.83933 4.37578 6.67131 -0.416679 0.971293 2.375068
4.53852 2.75090 6.90320 0.968075 0.431970 -0.346486
2.27258 2.39139 5.49537 -0.197171 -0.796043 0.450933
0.73328 1.18184 8.13668 -0.882218 -1.156883 0.734994
2.91376 4.57838 9.64933 -0.256566 -0.780706 -0.250001
4.66616 3.01091 9.54347 0.351841 -0.721009 0.880360
2.64446 2.32003 8.35543 -1.031528 1.872855 -1.612864
0.86680 5.24503 5.44212 -0.066626 -0.406579 -0.172077
2.77903 0.27915 1.54358 0.209764 -0.303434 -0.072292
5.04123 7.51329 1.43206 -0.419750 -0.893492 1.277937
2.57269 6.67674 0.25856 0.978132 -0.628016 0.308608
1.00568 5.42205 2.91606 0.076598 -0.691417 1.016222
2.80324 0.26805 4.28112 0.545979 -0.116300 -0.104362
5.09501 7.55116 4.24771 0.863145 -0.954696 -0.903819
2.89556 6.83533 2.95634 0.409199 0.176928 -0.429442
0.87678 4.90543 0.34281 0.020527 1.440236 -0.746937
2.82683 0.22827 6.87838 0.258771 -0.372276 0.373622
5.02497 7.35617 6.92583 -0.289462 -0.128669 -0.661829
2.76106 6.58005 5.53567 -0.106969 1.124011 1.710169
0.96516 5.16197 8.15103 1.787844 -1.085171 0.677575
3.52707 9.04209 9.59415 0.193946 -0.309136 -0.430948
5.13140 7.49710 9.46658 0.518394 -0.014307 0.967877
2.66931 6.86762 8.25270 0.548307 -1.181456 -0.418041
5.19276 0.72522 5.65125 -0.677348 -1.520124 -0.414941
7.56048 4.74030 1.52495 -1.174825 0.293023 -0.200440
9.17801 3.23281 1.67375 -0.155282 -0.811216 0.039632
6.71092 2.47633 0.27556 -0.172988 0.737804 0.860800
5.41267 0.76593 3.00004 -1.016107 -0.955983 -2.430605
7.71433 4.91208 4.11130 -0.724837 1.923701 0.890063
9.04380 3.21540 4.32389 1.402049 -0.924611 -1.123392
6.73406 2.57911 2.92834 1.268277 1.557130 -0.584912
4.93162 0.83971 0.18859 -0.713310 -0.736637 -1.829912
7.65456 4.88970 6.73592 0.124455 -0.453851 -0.845975
0.32597 3.09175 6.79048 -0.244809 -0.616755 0.693522
6.72765 2.51124 5.59564 -0.086009 1.550570 0.420169
5.42761 0.82699 8.26027 -1.392458 2.271286 1.055281
7.74718 5.00777 9.44281 0.811837 0.547497 2.047727
9.20168 3.32740 9.64108 -0.774505 1.324870 -0.226407
6.83619 2.82630 8.27418 -0.096891 -0.614259 -0.830075
5.21535 4.91614 5.64169 -0.562287 -0.126711 -1.039601
7.67309 9.01832 1.00484 2.819766 0.392951 1.617879
9.68026 7.78298 1.67204 0.389190 0.780904 -0.442908
7.01639 6.74196 0.29034 -1.269115 -0.726333 -1.231980
5.82472 5.70641 2.86338 -0.121607 0.597923 0.379782
7.45154 0.65569 4.43599 0.427247 -1.552031 0.759626
0.78035 7.45889 4.35046 0.679377 -0.586925 0.134323
7.49322 7.54390 3.10488 0.163602 -0.705561 0.924179
5.03423 5.04248 0.20936 0.339684 -0.254823 1.329603
7.34886 0.57416 6.99772 1.651011 -0.180781 -1.275956
9.46642 7.60893 6.82320 0.373004 -0.873683 0.182369
6.98128 6.87587 5.65826 -0.216294 -0.860293 -1.558600
6.04777 5.50815 8.18319 -1.211687 0.735908 0.139130
7.59809 0.76378 9.46439 0.093665 -1.140185 0.872154
9.57101 7.43815 9.91434 -1.699940 1.168205 -0.870280
7.44793 7.51554 8.39402 0.837677 0.919993 0.224742
7.15397 8.60030 0.35323 -1.670979 -1.538467 -1.193237
1.45086 4.23522 8.13013 -0.994386 1.432003 -0.205801
7.86057 0.79953 2.32694 0.600912 -0.109367 0.578295
1.20214 8.25081 8.31175 0.559154 0.671845 0.161195
4.89938 4.22342 2.94432 0.132228 0.508170 0.076416
4.38957 4.87771 8.22872 0.356379 0.384297 -0.579634
6.70585 8.70918 2.88875 0.126408 -0.633564 0.918640
6.62911 8.79645 8.40807 0.332623 -0.894369 -0.281844
-----------------------------------------------------------------------------------
total drift: 0.007987 0.004988 -0.038556
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.4341176419 eV
energy without entropy= -740.4702335616 energy(sigma->0) = -740.44615628
d Force =-0.2637733E+00[-0.118E+02, 0.113E+02] d Energy =-0.3006804E+00 0.369E-01
d Force = 0.5993293E+00[-0.957E+02, 0.969E+02] d Ewald = 0.6199004E+02-0.614E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 373002 0
maximum distance moved by ions : 0.88E-02
--------------------------------------- Ionic step 581 -------------------------------------------
RANDOM_SEED = 569612804 373644 0
--------------------------------------- Ionic step 582 -------------------------------------------
RANDOM_SEED = 569612804 374286 0
--------------------------------------- Ionic step 583 -------------------------------------------
RANDOM_SEED = 569612804 374928 0
--------------------------------------- Ionic step 584 -------------------------------------------
RANDOM_SEED = 569612804 375570 0
--------------------------------------- Ionic step 585 -------------------------------------------
RANDOM_SEED = 569612804 376212 0
--------------------------------------- Ionic step 586 -------------------------------------------
RANDOM_SEED = 569612804 376854 0
--------------------------------------- Ionic step 587 -------------------------------------------
RANDOM_SEED = 569612804 377496 0
--------------------------------------- Ionic step 588 -------------------------------------------
RANDOM_SEED = 569612804 378138 0
--------------------------------------- Ionic step 589 -------------------------------------------
RANDOM_SEED = 569612804 378780 0
--------------------------------------- Ionic step 590 -------------------------------------------
--------------------------------------------
Iteration 590( 1) number of electron 520.0000158 magnetization
--------------------------------------------
Iteration 590( 2) number of electron 520.0000158 magnetization
--------------------------------------------
Iteration 590( 3) number of electron 520.0000158 magnetization
--------------------------------------------
Iteration 590( 4) number of electron 519.9999901 magnetization
--------------------------------------------
Iteration 590( 5) number of electron 519.9999899 magnetization
--------------------------------------------
Iteration 590( 6) number of electron 519.9999898 magnetization
--------------------------------------------
Iteration 590( 7) number of electron 519.9999899 magnetization
--------------------------------------------
Iteration 590( 8) number of electron 519.9999899 magnetization
--------------------------------------------
Iteration 590( 9) number of electron 519.9999899 magnetization
--------------------------------------------
Iteration 590( 10) number of electron 519.9999899 magnetization
--------------------------------------------
Iteration 590( 11) number of electron 519.9999899 magnetization
--------------------------------------------
Iteration 590( 12) number of electron 519.9999899 magnetization
--------------------------------------------
Iteration 590( 13) number of electron 519.9999899 magnetization
--------------------------------------------
Iteration 590( 14) number of electron 519.9999899 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 5.6579860 11.6253887 14.9274947 -2.3718422 -1.0741940 -9.5985981
in kB 10.7291669 22.0450768 28.3068185 -4.4976942 -2.0369804 -18.2016995
external PRESSURE = 20.3603541 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.47 kB
total pressure = 27.83 kB
Total+kin. 17.914 30.890 34.680 -5.056 -1.801 -18.555
energy-cutoff : 400.00
volume of cell : 844.90
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.77068 3.72524 0.25458 1.290948 1.345160 -0.098816
1.50668 1.57329 1.58360 0.066509 -0.780949 0.830984
3.72428 3.53736 2.90425 -0.065382 0.995026 0.334624
1.56825 1.57269 4.18733 0.480328 0.157178 0.171997
3.90496 3.75865 5.53300 0.335710 0.998146 -0.626297
1.55934 1.64847 6.84007 1.315477 1.159220 0.537079
3.72167 3.73682 8.16089 0.032820 -0.301318 -0.544236
1.51472 1.72191 9.50467 -0.097933 -0.836039 -1.638598
4.56663 8.56803 0.21535 -0.228183 -1.034769 -0.948069
1.77126 5.77779 1.57438 1.588730 1.696045 -1.748069
3.95941 8.07087 2.90700 0.937442 -2.028902 1.191246
1.92218 5.97943 4.20090 1.243533 -0.169146 -0.111290
4.61138 8.53561 5.64345 0.146786 -1.698800 -2.740679
1.76290 6.06405 6.72871 0.800974 -2.081136 1.421693
3.94276 7.87262 8.22300 0.750902 -0.170895 -0.340988
1.88370 5.90905 9.67328 -0.630618 0.692184 -1.431753
8.61282 4.20617 0.26985 -1.518331 1.509593 1.907587
5.87990 1.63991 1.53172 0.281021 1.524161 -2.613247
7.96462 3.70583 2.91070 1.107551 1.951795 -0.581778
6.02445 1.68738 4.26321 0.121782 0.987942 1.074910
8.74429 4.42733 5.43615 -1.469206 -1.048087 0.169452
5.97696 1.67947 6.79155 0.381764 0.848545 -0.249372
7.98760 3.89765 8.11162 0.724172 1.537287 -0.432999
6.11053 1.95232 9.55297 -0.512032 -1.534651 0.855074
9.26744 8.74645 0.21283 -0.119473 -1.414344 -0.217992
5.90205 5.86266 1.28805 1.037385 0.276380 1.445321
8.90809 8.48617 3.02340 1.752976 0.918766 -0.099889
6.63077 6.49589 4.04799 -0.552582 -0.348916 -1.346574
9.27104 8.88228 5.65267 0.249683 -1.036327 0.561261
6.10024 5.95147 6.57703 -1.572615 -2.714415 0.127811
8.85541 8.47429 8.20085 0.354267 -1.306045 1.747463
6.64985 6.42496 9.36072 0.211241 -0.088653 -2.654046
0.83260 0.63876 5.63206 -2.155083 0.050773 -1.117151
2.92967 4.44240 1.55512 -0.888291 -0.015151 0.356558
4.44436 2.72071 1.51880 1.183726 -1.719481 -0.329083
2.31819 2.19768 0.18874 0.439688 1.667978 0.730101
0.89635 0.68632 2.93359 -0.227916 0.187695 -0.440655
2.99637 4.45237 4.18951 -0.575769 0.614013 1.034392
4.54007 2.62923 4.26079 -0.266724 -0.591916 0.372439
2.31744 2.49573 2.86328 0.158423 -1.035496 0.381932
0.70806 0.60793 0.18947 -0.894285 0.799904 0.502913
2.81982 4.40872 6.72275 -0.157100 0.417471 -0.169270
4.61604 2.81004 6.83458 -0.441765 -0.116849 0.926815
2.38591 2.33565 5.53152 -0.585008 -0.315171 -0.793116
0.73432 1.21755 8.13855 -0.690129 -0.521029 0.826972
2.93863 4.51502 9.57338 -1.215558 -0.115872 0.978120
4.65853 2.98669 9.60343 0.550638 0.026100 -1.344793
2.51924 2.47209 8.21852 0.392464 0.221518 0.154594
0.88492 5.19025 5.34911 0.158129 -0.246094 1.047157
2.88155 0.30759 1.62579 -1.055234 1.073778 -1.520255
4.92617 7.43856 1.48487 0.757186 -0.211576 -0.290522
2.60429 6.57924 0.27881 0.743779 -0.412473 0.472815
0.98539 5.37856 2.90726 -0.410473 -0.667793 0.778793
2.83406 0.26277 4.21151 0.137971 0.176589 0.700152
5.15289 7.55055 4.18239 -0.250737 0.414946 0.139875
2.93042 6.76280 3.01348 -0.403967 0.457322 -0.887317
0.84574 4.95488 0.27358 -0.248444 -0.017239 0.581411
2.83783 0.17054 6.85243 -1.183752 1.118294 2.218515
4.90252 7.27359 6.80592 1.012925 -0.578628 0.763055
2.72039 6.69912 5.60419 0.021174 0.124383 -1.893988
1.00859 5.19552 8.07573 -1.557942 3.364819 1.573919
3.55442 8.98049 9.48428 -0.118889 0.587069 0.953633
5.22236 7.47874 9.44569 -1.957716 0.489304 -0.437787
2.68691 6.73420 8.19255 0.743955 0.485444 0.491374
5.15735 0.57519 5.66301 1.048521 1.540200 -0.387448
7.42022 4.67409 1.48323 1.164156 -0.421226 0.233455
9.14318 3.23393 1.70585 0.311204 -0.645365 -1.377971
6.79946 2.47278 0.34250 -1.246958 -0.527731 -0.928340
5.34082 0.75314 2.87287 0.067997 -0.709563 0.917397
7.66633 4.93140 4.14751 0.377379 -0.271190 -0.632594
9.10389 3.18600 4.20684 -0.026856 0.344066 1.052561
6.76308 2.57648 2.87159 -0.987587 -0.609061 0.584274
5.03717 0.87051 10.67254 0.546628 -0.029469 1.504603
7.53831 4.87759 6.65414 1.694825 -1.286252 1.069486
9.29040 3.48760 6.82138 -0.973507 -0.515726 0.862447
6.73126 2.54410 5.52469 -0.924415 -0.787209 0.595816
5.44945 0.88046 8.26748 -0.411438 0.370642 -0.355427
7.73588 4.98603 9.59310 -0.075199 -0.755008 -1.908951
9.19075 3.35094 9.63648 0.370873 -1.059903 -0.998531
6.77026 2.75304 8.14610 1.324493 0.358209 0.718095
5.21185 4.87201 5.45683 0.864868 2.270509 2.017348
7.77428 8.96315 1.13706 -2.214827 -0.530602 -0.151556
0.81238 7.41706 1.51078 -1.261228 0.151471 1.956040
6.89865 6.72427 0.26359 0.338566 0.494182 1.695567
5.82047 5.69317 2.88604 0.718490 1.299730 -0.279899
7.42750 0.55862 4.44587 -1.106582 0.543282 -0.654159
0.74040 7.37800 4.33625 0.528011 0.861087 -1.952226
7.53896 7.57128 3.10137 -1.449897 -1.201654 -0.071624
4.94474 5.03457 0.38192 -0.494500 -1.605903 -1.452970
7.43212 0.53180 6.85297 -0.822686 1.794476 0.537288
9.41160 7.53016 6.78893 0.836182 0.088270 -1.055022
7.02531 6.89405 5.56745 -0.221107 -0.058174 0.435502
5.97180 5.42208 8.19739 1.300314 2.202275 -0.435895
7.61684 0.64595 9.52615 -1.236615 1.073004 -0.951041
9.56600 7.49043 9.79287 -0.437410 0.241668 0.039166
7.46685 7.51136 8.30557 -1.088753 -0.627529 1.059903
7.10296 8.19202 1.15965 1.411012 0.263538 -1.149033
1.27477 4.32309 8.02836 1.225836 -3.768099 -0.413554
7.90958 0.96505 2.44554 0.905319 -0.699411 0.414182
1.22039 8.39591 8.22675 0.259145 -0.288567 -0.368220
4.89219 4.32252 3.01522 -0.317557 -0.162313 -0.487019
4.30593 5.02114 8.04533 0.414650 -0.619271 0.119855
6.61121 8.66986 3.03251 0.185671 -0.274559 -0.286982
6.62288 8.78560 8.39975 -0.050424 -0.160268 -0.179936
-----------------------------------------------------------------------------------
total drift: 0.007519 -0.000781 0.047996
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.4201707269 eV
energy without entropy= -740.4543780560 energy(sigma->0) = -740.43157317
d Force =-0.5045697E+00[-0.122E+02, 0.111E+02] d Energy =-0.1394692E-01-0.491E+00
d Force = 0.6057131E+02[-0.400E+01, 0.125E+03] d Ewald = 0.1058905E+03-0.453E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 379422 0
maximum distance moved by ions : 0.91E-02
--------------------------------------- Ionic step 591 -------------------------------------------
RANDOM_SEED = 569612804 380064 0
--------------------------------------- Ionic step 592 -------------------------------------------
RANDOM_SEED = 569612804 380706 0
--------------------------------------- Ionic step 593 -------------------------------------------
RANDOM_SEED = 569612804 381348 0
--------------------------------------- Ionic step 594 -------------------------------------------
RANDOM_SEED = 569612804 381990 0
--------------------------------------- Ionic step 595 -------------------------------------------
RANDOM_SEED = 569612804 382632 0
--------------------------------------- Ionic step 596 -------------------------------------------
RANDOM_SEED = 569612804 383274 0
--------------------------------------- Ionic step 597 -------------------------------------------
RANDOM_SEED = 569612804 383916 0
--------------------------------------- Ionic step 598 -------------------------------------------
RANDOM_SEED = 569612804 384558 0
--------------------------------------- Ionic step 599 -------------------------------------------
RANDOM_SEED = 569612804 385200 0
--------------------------------------- Ionic step 600 -------------------------------------------
RANDOM_SEED = 569612804 385842 0
--------------------------------------- Ionic step 601 -------------------------------------------
RANDOM_SEED = 569612804 386484 0
--------------------------------------- Ionic step 602 -------------------------------------------
RANDOM_SEED = 569612804 387126 0
--------------------------------------- Ionic step 603 -------------------------------------------
RANDOM_SEED = 569612804 387768 0
--------------------------------------- Ionic step 604 -------------------------------------------
RANDOM_SEED = 569612804 388410 0
--------------------------------------- Ionic step 605 -------------------------------------------
RANDOM_SEED = 569612804 389052 0
--------------------------------------- Ionic step 606 -------------------------------------------
RANDOM_SEED = 569612804 389694 0
--------------------------------------- Ionic step 607 -------------------------------------------
--------------------------------------------
Iteration 607( 1) number of electron 519.9999899 magnetization
--------------------------------------------
Iteration 607( 2) number of electron 519.9999899 magnetization
--------------------------------------------
Iteration 607( 3) number of electron 519.9999899 magnetization
--------------------------------------------
Iteration 607( 4) number of electron 520.0000320 magnetization
--------------------------------------------
Iteration 607( 5) number of electron 520.0000317 magnetization
--------------------------------------------
Iteration 607( 6) number of electron 520.0000315 magnetization
--------------------------------------------
Iteration 607( 7) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 607( 8) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 607( 9) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 607( 10) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 607( 11) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 607( 12) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 607( 13) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 607( 14) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 607( 15) number of electron 520.0000316 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 7.7733772 11.4553084 22.4035861 -5.8316179 2.8533440 -5.0985452
in kB 14.7485439 21.7343266 42.5066563 -11.0644152 5.4136918 -9.6735455
external PRESSURE = 26.3298423 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.94 kB
total pressure = 33.26 kB
Total+kin. 22.387 29.474 47.935 -10.939 5.934 -9.604
energy-cutoff : 400.00
volume of cell : 844.44
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.86345 3.77185 0.15444 -0.478456 0.808981 1.354019
1.58511 1.60149 1.60640 -0.059802 -1.001360 -0.361860
3.69355 3.60824 2.95051 -0.730015 -0.109858 -1.135875
1.57047 1.52705 4.24075 0.049910 -0.261408 0.082704
3.92948 3.86397 5.57266 0.956125 -1.084065 -1.316621
1.60320 1.75788 6.90143 0.708704 -1.222140 -0.530178
3.78513 3.70006 8.17976 -1.087959 -0.943133 1.096255
1.50627 1.61990 9.50443 2.546819 0.812665 1.566840
4.55747 8.48974 0.19929 -1.019395 0.682002 -0.443481
1.85120 5.83239 1.51151 0.694328 -0.307370 1.133361
3.98061 7.95447 2.89174 0.335081 -0.400736 -0.473483
1.86058 5.93204 4.14862 0.853499 1.416600 0.441088
4.59745 8.47006 5.58533 -0.294421 0.282948 0.464331
1.84258 5.92010 6.66158 -0.022176 0.932076 0.964747
3.90215 7.90363 8.22408 0.506798 1.943054 -1.194925
1.82413 5.98099 9.66103 1.196874 -1.337467 -1.325746
8.55365 4.17302 0.21195 -0.523854 2.297006 1.830419
5.78946 1.70757 1.39055 0.207565 0.600183 1.854270
8.05249 3.69456 2.83488 -0.998176 1.192846 1.283909
5.91783 1.67848 4.27843 0.324433 1.057055 0.449897
8.60187 4.36111 5.41947 0.411884 0.444246 0.566039
5.99906 1.69218 6.87900 -0.764426 1.109691 -1.107786
8.10819 3.81057 8.13729 -0.775439 1.203428 0.588580
6.17939 1.77924 9.58592 -1.438117 0.807430 -0.868007
9.29798 8.70443 0.20483 -0.808779 0.403299 1.073719
6.03524 5.84773 1.21692 -1.334270 -1.153678 1.834756
8.89822 8.54841 2.89884 1.081874 -0.221547 1.323038
6.54837 6.53044 3.99706 0.299247 -1.174283 -3.416634
9.13947 8.87431 5.60389 3.609673 -0.335990 -1.538752
6.11485 5.87353 6.53152 -2.479538 -1.573717 1.018264
8.77047 8.44131 8.19454 5.786839 1.547449 -0.380303
6.65932 6.47494 9.26528 -0.269924 -0.673811 -0.466301
0.70589 0.73440 5.53418 -0.614384 -0.137799 0.872496
2.81930 4.32435 1.50502 0.910013 1.437377 0.158311
4.49509 2.76493 1.41996 -0.394181 -1.082704 0.423056
2.26791 2.32065 0.15828 -0.423771 -0.437096 1.133683
0.88528 0.70421 2.93754 0.497879 1.023956 -0.758055
3.08485 4.64902 4.28877 -1.164494 -2.196997 -1.431684
4.44770 2.64864 4.30648 0.415371 0.806220 -0.161638
2.35754 2.44089 2.89688 0.653493 -0.019274 0.887769
0.65067 0.61333 0.15728 -0.746677 0.754400 0.721050
2.90843 4.46835 6.73161 -1.929345 1.181930 0.922547
4.58374 2.87806 6.92770 1.104958 -0.764581 -0.884376
2.43564 2.27943 5.54832 -0.849942 0.915158 -0.643634
0.81371 1.11878 8.16972 -1.628604 -0.917303 -1.047072
2.86617 4.57157 9.57035 0.155147 -1.204440 0.172696
4.74517 2.95014 9.55647 -1.194772 0.236579 -0.981555
2.51367 2.52001 8.21750 -0.175549 0.257571 0.171496
0.79262 5.19452 5.45143 0.510599 -1.017561 -0.837619
2.80772 0.20669 1.52865 -0.556245 0.812789 0.793587
4.93098 7.37723 1.44925 1.030458 0.056303 -0.166494
2.71917 6.54947 0.21310 -0.965959 0.257209 0.575001
1.01007 5.33566 2.87924 -0.491036 -0.805441 -0.523570
2.89216 0.15792 4.22533 -1.625493 1.131487 -0.366496
5.10573 7.43969 4.21982 0.059941 0.498361 -0.687145
2.87666 6.69654 2.88071 0.740703 0.809117 -0.398585
0.78522 5.00155 0.30624 -0.307792 0.164632 -0.541021
2.85140 0.26967 6.91111 -0.847807 -0.907654 1.055246
4.91910 7.33185 6.81932 0.649297 -0.610843 0.147777
2.69364 6.67384 5.46122 -0.156920 0.163301 0.220701
0.90186 5.30483 8.09664 0.997440 -0.473880 0.586478
2.73436 0.27723 9.60797 -0.153750 -1.201404 -1.946292
4.98560 7.50181 9.48120 1.926000 -0.596522 -0.214081
2.76931 6.70512 8.18473 -0.986214 0.154184 0.062889
5.05047 0.67016 5.68335 1.571912 0.490445 -0.718658
7.40306 4.66048 1.45366 1.399852 0.099825 -0.837671
9.11556 3.18842 1.64396 0.663448 -0.431911 -1.022743
6.73274 2.53654 0.26897 0.236601 -0.870908 -0.344631
5.23811 0.77846 2.79620 1.955789 -0.924838 0.638926
7.75624 4.94542 4.01541 -0.896494 -0.034668 0.488902
9.14854 3.22944 4.30732 -0.135674 -0.906146 -1.163556
6.74193 2.62477 2.84500 -0.308828 -0.825433 1.091047
5.02018 0.75456 0.07120 -0.608803 -0.561721 0.400626
7.54111 4.80895 6.71615 0.106482 -0.659366 0.303478
9.25313 3.43933 6.93697 0.233698 -0.331126 -0.775875
6.63147 2.57934 5.60664 -0.234347 -0.735833 -0.846833
5.33953 0.83362 8.25204 1.314921 0.093290 0.240622
7.69016 5.00129 9.45466 1.085935 -1.284075 -0.303300
9.20591 3.32995 9.60705 -0.748995 -0.329577 -1.294258
6.87274 2.69962 8.25462 0.046643 -0.226943 -0.742585
5.15279 5.00128 5.43286 1.721268 0.761525 2.131364
7.73325 9.00173 1.06974 1.062265 -1.163365 -0.553661
0.90291 7.43207 1.57814 -1.774484 0.676325 -1.237044
6.91651 6.75322 0.17219 0.628377 1.124487 0.355922
5.79459 5.71591 2.81486 0.964032 0.788275 -0.140471
7.27675 0.52711 4.48156 -1.762707 0.877106 -2.087568
0.80279 7.55526 4.13269 0.026889 -0.976125 0.624764
7.48606 7.55847 2.97328 -0.689343 0.387699 0.316582
5.07059 4.97685 0.26356 -0.015192 0.254361 -0.177850
7.49618 0.59411 6.88582 -2.450341 1.464776 1.613494
9.50086 7.61211 6.61166 -0.164958 -0.670998 1.825859
6.96822 6.75034 5.49115 1.762671 1.574613 1.613061
5.90827 5.62835 8.15735 0.654235 0.596269 -1.688813
7.53609 0.66054 9.52012 0.034961 -0.646365 -0.660885
9.51036 7.48105 9.82400 -0.934104 0.529023 0.337577
7.44431 7.59571 8.27360 -2.863721 -2.200773 0.937238
7.14883 8.30987 0.66153 -0.020896 -0.280382 -0.058628
1.21529 4.37526 8.20639 0.179372 -0.121018 -0.214542
7.95764 0.97464 2.30619 0.316420 -0.110350 0.822770
1.27972 8.30745 8.28597 -1.616297 -0.475058 -0.526492
4.85781 4.34223 2.82674 0.008289 0.048097 0.216187
4.42733 4.89541 8.18246 0.489969 0.490992 0.005173
6.78019 8.68005 2.81580 -1.204938 -0.102336 0.247650
6.63897 8.76952 8.34689 -0.958744 0.574576 -0.561655
-----------------------------------------------------------------------------------
total drift: -0.001562 -0.010159 -0.064727
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.9584990025 eV
energy without entropy= -740.9903439723 energy(sigma->0) = -740.96911399
d Force = 0.4583776E+00[-0.101E+02, 0.110E+02] d Energy = 0.5383283E+00-0.800E-01
d Force = 0.9831516E+01[-0.646E+02, 0.843E+02] d Ewald = 0.1785607E+02-0.802E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 390336 0
maximum distance moved by ions : 0.76E-02
--------------------------------------- Ionic step 608 -------------------------------------------
RANDOM_SEED = 569612804 390978 0
--------------------------------------- Ionic step 609 -------------------------------------------
RANDOM_SEED = 569612804 391620 0
--------------------------------------- Ionic step 610 -------------------------------------------
RANDOM_SEED = 569612804 392262 0
--------------------------------------- Ionic step 611 -------------------------------------------
RANDOM_SEED = 569612804 392904 0
--------------------------------------- Ionic step 612 -------------------------------------------
RANDOM_SEED = 569612804 393546 0
--------------------------------------- Ionic step 613 -------------------------------------------
RANDOM_SEED = 569612804 394188 0
--------------------------------------- Ionic step 614 -------------------------------------------
RANDOM_SEED = 569612804 394830 0
--------------------------------------- Ionic step 615 -------------------------------------------
RANDOM_SEED = 569612804 395472 0
--------------------------------------- Ionic step 616 -------------------------------------------
RANDOM_SEED = 569612804 396114 0
--------------------------------------- Ionic step 617 -------------------------------------------
RANDOM_SEED = 569612804 396756 0
--------------------------------------- Ionic step 618 -------------------------------------------
RANDOM_SEED = 569612804 397398 0
--------------------------------------- Ionic step 619 -------------------------------------------
RANDOM_SEED = 569612804 398040 0
--------------------------------------- Ionic step 620 -------------------------------------------
RANDOM_SEED = 569612804 398682 0
--------------------------------------- Ionic step 621 -------------------------------------------
RANDOM_SEED = 569612804 399324 0
--------------------------------------- Ionic step 622 -------------------------------------------
--------------------------------------------
Iteration 622( 1) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 622( 2) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 622( 3) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 622( 4) number of electron 520.0000089 magnetization
--------------------------------------------
Iteration 622( 5) number of electron 520.0000085 magnetization
--------------------------------------------
Iteration 622( 6) number of electron 520.0000084 magnetization
--------------------------------------------
Iteration 622( 7) number of electron 520.0000085 magnetization
--------------------------------------------
Iteration 622( 8) number of electron 520.0000085 magnetization
--------------------------------------------
Iteration 622( 9) number of electron 520.0000085 magnetization
--------------------------------------------
Iteration 622( 10) number of electron 520.0000085 magnetization
--------------------------------------------
Iteration 622( 11) number of electron 520.0000085 magnetization
--------------------------------------------
Iteration 622( 12) number of electron 520.0000085 magnetization
--------------------------------------------
Iteration 622( 13) number of electron 520.0000085 magnetization
--------------------------------------------
Iteration 622( 14) number of electron 520.0000085 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 1.0140839 -1.2215023 2.7100836 -1.8372876 2.8432127 1.2922441
in kB 1.9043908 -2.2939104 5.0893797 -3.4503195 5.3393884 2.4267594
external PRESSURE = 1.5666200 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.12 kB
total pressure = 8.69 kB
Total+kin. 8.166 5.601 12.292 -3.385 5.785 2.055
energy-cutoff : 400.00
volume of cell : 853.16
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.95156 3.86640 0.19230 -0.342780 -1.346555 0.733784
1.55359 1.51898 1.59667 0.102223 1.086576 -1.098597
3.64525 3.58603 2.88512 0.616435 -0.236453 0.497325
1.52289 1.54316 4.19545 0.236878 -1.433765 -0.098188
3.97941 3.86372 5.50708 -0.470797 0.163396 1.101297
1.62579 1.66215 6.86536 0.247842 0.829643 -1.336477
3.83982 3.70046 8.24196 -0.406949 0.145154 -1.622857
1.64582 1.66100 9.48735 -0.851236 0.923164 0.169377
4.49131 8.53265 0.14939 0.943633 -0.267213 -0.814473
1.88472 5.86605 1.52525 0.003818 2.064315 0.538752
3.99172 7.98434 2.80422 -0.853580 -1.097430 0.965690
1.81768 5.88180 4.18372 1.611724 1.787394 0.284962
4.58542 8.52189 5.53305 0.580627 0.457286 -2.064405
1.92297 6.05329 6.78166 -0.445692 -0.662608 -1.001400
3.97945 8.02283 8.12419 0.093558 -1.926001 0.495184
1.85399 5.99295 9.65063 0.833773 0.764032 0.015670
8.61694 4.28610 0.15673 0.507727 -0.311409 -0.063245
5.94734 1.77632 1.45987 -1.027406 0.146021 -1.783547
8.14527 3.72991 2.87735 -0.099492 0.676338 -1.333463
5.98822 1.78169 4.24053 -0.025327 -1.558423 0.434231
8.64569 4.23859 5.49484 1.177983 1.696969 -1.355156
6.05684 1.74249 6.83688 -0.083332 -0.129249 -2.012042
8.05631 3.87189 8.09115 1.677938 -0.788792 1.482659
6.11424 1.73125 9.48494 -0.147333 0.004410 1.501318
9.26709 8.78456 0.13054 0.993690 0.251438 0.301350
6.09447 5.84682 1.21040 0.442136 0.750612 1.413360
8.96104 8.45302 2.89391 0.266043 -0.074631 1.530452
6.67379 6.56383 3.89621 -0.720155 -0.781160 -1.919344
9.21886 8.94283 5.53671 0.620720 -1.736555 1.135669
6.17891 5.85192 6.48768 -0.782307 1.176831 0.947598
8.83246 8.32523 8.17098 1.885515 2.264183 0.137648
6.59816 6.41997 9.30339 1.150907 1.411059 -0.883051
0.63640 0.77764 5.66589 -0.287787 -0.779254 -1.597527
2.94266 4.47059 1.52828 0.130908 0.250480 -0.955263
4.44130 2.69106 1.47187 1.368657 0.261190 -0.822920
2.34885 2.26665 0.22273 -0.526916 -0.672502 -0.914782
0.92849 0.71210 2.87082 -1.036942 0.389506 1.478431
2.98039 4.51984 4.22517 0.341723 -0.285509 -0.289602
4.51126 2.71475 4.31789 0.179296 0.383913 -0.902298
2.46598 2.31333 2.95216 -0.231374 1.559557 -1.454810
0.50664 0.82656 0.29562 0.178649 -1.899923 -1.718630
2.81851 4.41247 6.73107 0.466559 0.883625 -0.553594
4.70946 2.87769 6.90759 -1.027372 -0.268008 -0.532182
2.24208 2.32647 5.45010 1.773997 0.558999 1.613858
0.83893 1.14800 8.12423 -1.248239 -0.717964 2.360804
3.03779 4.60854 9.65137 -0.817190 -0.039269 0.001330
4.72494 2.95796 9.50626 0.026357 -0.168147 0.563725
2.57779 2.54881 8.21820 -0.463300 -0.988612 0.214025
0.92601 5.12404 5.43089 -2.624086 -1.129572 0.024427
2.72667 0.16726 1.57561 1.028748 -0.277807 -1.929458
5.07672 7.46847 1.41598 -0.911500 0.180954 -0.192010
2.64306 6.74593 0.22510 -0.076864 -1.583140 -0.689517
1.01795 5.29777 2.82684 -0.791611 -0.591513 0.448241
2.76134 0.16506 4.19367 0.486601 -0.046777 1.148721
5.03764 7.46627 4.07024 2.015367 0.853906 1.544632
2.80926 6.78473 2.89569 1.318896 -0.375690 -1.179675
0.82609 5.07595 0.17816 0.765270 -0.215082 0.955016
3.57554 9.08222 6.85958 0.143103 1.661274 -0.661981
4.96310 7.38316 6.78582 0.737607 0.361405 -1.041831
2.66815 6.73309 5.47624 0.824918 -0.667153 0.395702
1.08412 5.25530 8.20880 -0.562131 1.393863 -0.349086
3.47221 9.05752 9.37564 0.109196 1.642337 2.753429
5.06342 7.53683 9.45365 0.406823 -0.011416 -0.022651
2.71782 6.85551 8.20589 0.679691 -0.400406 -0.424114
5.13633 0.77868 5.52296 -1.225355 -1.873480 1.018732
7.56575 4.78035 1.44170 -0.120584 -0.891484 -0.313245
9.22075 3.24397 1.57937 -0.527942 0.410474 0.577975
6.71680 2.46235 0.11667 0.142474 0.429625 1.754881
5.42643 0.82925 2.77232 -0.742868 -1.484577 1.170337
7.66239 4.88636 4.03415 1.134641 -0.601882 1.096879
9.10455 3.11151 4.22922 -0.275376 0.693657 -0.258833
6.84346 2.56023 2.82512 0.240067 1.118541 -0.185565
4.96948 0.72454 0.07560 -0.230700 -0.089075 -0.042702
7.53402 4.76655 6.73355 0.508102 0.460142 -0.831928
0.32235 3.05765 6.81564 -1.336755 0.156731 0.491761
6.70709 2.58398 5.49074 1.061533 0.126549 0.631679
5.40484 0.76895 8.22685 -1.334646 2.373337 -1.102469
7.72336 5.00502 9.36423 -0.029388 -0.828608 0.705206
9.25638 3.39640 9.49437 -0.658681 -0.199521 0.694669
6.83252 2.72992 8.10259 0.377332 -0.679613 1.090266
5.26670 4.95279 5.49409 -0.555916 0.519168 0.346696
7.83214 8.95526 0.92335 1.361006 2.987779 3.332230
0.86308 7.43481 1.56127 -0.874601 0.109811 -1.415668
7.03436 6.72216 0.13109 -0.945174 0.147779 0.824524
5.80678 5.72938 2.81092 0.776801 0.022382 -1.348835
7.28705 0.38712 4.40841 -0.609112 1.541398 -0.104504
0.92761 7.56171 4.18878 -1.677997 -0.415031 -0.562640
7.54697 7.54874 2.87904 -0.875572 -1.104895 0.521007
5.19328 4.98121 0.16866 0.319215 0.421886 0.610532
7.42648 0.53497 6.86956 -0.906209 0.590566 0.639719
9.48518 7.58178 6.70690 0.524814 -0.644681 -0.830797
7.09854 6.80610 5.39793 -0.766576 -0.084206 2.834222
5.86077 5.72764 8.10950 0.300141 -1.113653 -2.069473
7.50566 0.62441 9.47019 0.281785 -0.110160 -1.066617
9.42894 7.50695 9.82564 1.191450 0.057271 -0.430364
7.49374 7.43652 8.26658 -1.948681 -0.552929 0.457209
7.21168 8.39671 0.53879 -2.487435 -2.433059 -1.464507
1.42029 4.37061 8.08337 0.375475 -1.718182 0.002987
8.15559 0.87404 2.54743 -0.994753 0.207010 -1.040873
1.24275 8.33717 8.22240 -0.818544 0.172538 0.199459
4.82528 4.34744 2.85900 -0.096623 -0.114363 0.047515
4.36866 4.93963 7.92531 0.377046 -0.062891 0.642875
6.60179 8.76334 2.81792 0.212219 0.594047 -0.269325
6.57170 8.78769 8.18665 0.732832 -1.662474 0.016241
-----------------------------------------------------------------------------------
total drift: -0.008716 -0.012231 -0.060255
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.7692210504 eV
energy without entropy= -740.7950134670 energy(sigma->0) = -740.77781852
d Force =-0.2392956E+00[-0.127E+02, 0.122E+02] d Energy =-0.1892780E+00-0.500E-01
d Force =-0.4579784E+02[-0.147E+03, 0.551E+02] d Ewald =-0.1343303E+03 0.885E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 399966 0
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 623 -------------------------------------------
RANDOM_SEED = 569612804 400608 0
--------------------------------------- Ionic step 624 -------------------------------------------
RANDOM_SEED = 569612804 401250 0
--------------------------------------- Ionic step 625 -------------------------------------------
RANDOM_SEED = 569612804 401892 0
--------------------------------------- Ionic step 626 -------------------------------------------
RANDOM_SEED = 569612804 402534 0
--------------------------------------- Ionic step 627 -------------------------------------------
RANDOM_SEED = 569612804 403176 0
--------------------------------------- Ionic step 628 -------------------------------------------
RANDOM_SEED = 569612804 403818 0
--------------------------------------- Ionic step 629 -------------------------------------------
RANDOM_SEED = 569612804 404460 0
--------------------------------------- Ionic step 630 -------------------------------------------
RANDOM_SEED = 569612804 405102 0
--------------------------------------- Ionic step 631 -------------------------------------------
RANDOM_SEED = 569612804 405744 0
--------------------------------------- Ionic step 632 -------------------------------------------
RANDOM_SEED = 569612804 406386 0
--------------------------------------- Ionic step 633 -------------------------------------------
RANDOM_SEED = 569612804 407028 0
--------------------------------------- Ionic step 634 -------------------------------------------
RANDOM_SEED = 569612804 407670 0
--------------------------------------- Ionic step 635 -------------------------------------------
RANDOM_SEED = 569612804 408312 0
--------------------------------------- Ionic step 636 -------------------------------------------
RANDOM_SEED = 569612804 408954 0
--------------------------------------- Ionic step 637 -------------------------------------------
RANDOM_SEED = 569612804 409596 0
--------------------------------------- Ionic step 638 -------------------------------------------
RANDOM_SEED = 569612804 410238 0
--------------------------------------- Ionic step 639 -------------------------------------------
RANDOM_SEED = 569612804 410880 0
--------------------------------------- Ionic step 640 -------------------------------------------
RANDOM_SEED = 569612804 411522 0
--------------------------------------- Ionic step 641 -------------------------------------------
--------------------------------------------
Iteration 641( 1) number of electron 520.0000085 magnetization
--------------------------------------------
Iteration 641( 2) number of electron 520.0000085 magnetization
--------------------------------------------
Iteration 641( 3) number of electron 520.0000085 magnetization
--------------------------------------------
Iteration 641( 4) number of electron 520.0000123 magnetization
--------------------------------------------
Iteration 641( 5) number of electron 520.0000122 magnetization
--------------------------------------------
Iteration 641( 6) number of electron 520.0000123 magnetization
--------------------------------------------
Iteration 641( 7) number of electron 520.0000122 magnetization
--------------------------------------------
Iteration 641( 8) number of electron 520.0000122 magnetization
--------------------------------------------
Iteration 641( 9) number of electron 520.0000123 magnetization
--------------------------------------------
Iteration 641( 10) number of electron 520.0000122 magnetization
--------------------------------------------
Iteration 641( 11) number of electron 520.0000122 magnetization
--------------------------------------------
Iteration 641( 12) number of electron 520.0000122 magnetization
--------------------------------------------
Iteration 641( 13) number of electron 520.0000122 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -22.7051554 -10.4907506 -13.0543765 6.9969692 6.1687464 -4.0285654
in kB -42.1498667 -19.4750370 -24.2341538 12.9891786 11.4516652 -7.4786317
external PRESSURE = -28.6196858 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.23 kB
total pressure = -21.39 kB
Total+kin. -34.887 -12.687 -16.587 13.397 12.211 -9.547
energy-cutoff : 400.00
volume of cell : 863.06
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.95849 3.83037 0.14018 -0.323011 1.032335 -0.316828
1.52897 1.51552 1.48410 0.939302 0.860377 0.678925
3.70274 3.60828 2.79016 0.488842 0.360808 1.152115
1.48717 1.56213 4.17014 0.890682 -0.218335 -0.407134
3.95874 3.87155 5.44369 -0.508145 0.221391 -0.465806
1.52364 1.63331 6.84759 1.062365 -0.073793 -0.596587
3.92148 3.51846 8.11423 -1.034130 1.368905 0.156213
1.57040 1.71816 9.49301 1.218020 -0.779543 -0.188826
4.55833 8.52114 -0.05880 -0.643269 1.051827 0.909835
1.86541 6.04587 1.47894 0.871480 -1.055166 -0.128734
4.00951 8.11071 2.72716 1.256137 -1.257853 -0.635981
1.86349 6.00085 4.08193 0.595809 -0.019431 0.268247
4.61461 8.59122 5.38640 1.144612 -0.530156 -0.038366
1.98598 5.90465 6.66295 -0.870162 1.991988 -0.226806
3.95894 8.01357 7.98550 0.765996 1.010855 0.937895
1.90381 5.96064 9.66985 -0.243768 -0.848442 -1.932873
8.68111 4.19977 0.17713 0.101748 0.689486 0.252115
5.92652 1.70045 1.35811 -0.659936 0.533488 -0.441154
8.15551 3.72406 2.84655 -1.081577 1.039279 0.249428
6.06939 1.74106 4.11910 0.612741 0.840344 3.589750
8.74652 4.33063 5.44906 -1.083120 -0.271041 0.165137
5.94989 1.63205 6.72599 1.270863 0.551149 -1.127073
8.09213 3.80265 8.12752 -0.004428 -0.243049 0.342118
6.13005 1.68267 9.49003 0.625575 1.026462 1.197979
9.35078 8.72184 0.05431 -0.943272 0.195753 -1.855890
6.14354 5.94683 1.19527 -0.708762 -0.909999 1.813013
8.89633 8.40014 2.87140 0.775080 0.455542 1.009450
6.76878 6.51894 3.89642 -0.811114 -0.667293 0.113783
9.21300 8.78009 5.51700 -0.033700 1.340701 -1.143042
6.14922 5.92789 6.51361 -0.842502 -0.614984 -0.597386
8.81983 8.43830 8.08640 0.380990 -0.960976 -0.639963
6.62907 6.47395 9.29317 0.408283 -0.212956 -1.273424
0.71578 0.63682 5.47846 -1.582962 -0.187615 1.679625
2.98825 4.48445 1.50900 -0.151837 1.299244 -1.361479
4.50536 2.76857 1.40002 1.288930 -1.872051 -0.721372
2.28249 2.33640 0.12939 -0.238586 -0.481314 0.314820
0.85055 0.78349 2.84138 -0.873515 -0.856959 -0.089074
3.00978 4.61672 4.09924 -0.070847 -1.817715 0.246630
4.55181 2.74979 4.25415 0.223879 -1.051280 -0.388964
2.46338 2.33303 2.81080 -0.178829 1.044132 0.714805
0.72542 0.59769 0.09547 -1.621893 0.200441 0.800692
2.85239 4.45729 6.70044 0.788753 -0.525700 -1.307294
4.65056 2.80837 6.67619 -0.539788 0.164176 2.222705
2.26577 2.31328 5.49973 0.628050 0.344409 -1.049731
0.78847 1.08497 8.17998 0.248749 0.535682 0.149300
3.04862 4.59932 9.61051 -0.166675 0.040788 0.115670
4.72817 2.91866 9.50638 0.410027 -0.416348 0.357957
2.59388 2.47066 8.15842 -0.916761 -0.080136 0.451372
0.76714 5.26298 5.31573 1.202317 -1.371614 0.589226
2.79684 0.24446 1.47460 0.881050 -1.166219 -0.340674
5.00200 7.43974 1.32511 0.266759 0.837697 -0.443059
2.65605 6.70663 0.11877 0.568032 0.062122 1.000715
0.96975 5.50053 2.76636 0.371490 -0.782241 -0.011722
3.60205 9.08189 4.04735 0.002605 0.902148 1.233843
5.32496 7.67215 4.02160 -0.983447 0.112130 -0.321445
2.93828 6.85660 2.81590 -1.135630 -0.370550 -1.012445
0.92586 4.95625 0.19650 0.148962 1.319228 -0.019440
2.86481 0.26692 6.84601 -0.931893 -0.997052 0.250172
5.10063 7.45751 6.69200 -1.268305 -0.237190 0.499581
2.75457 6.60101 5.35053 0.363220 1.182670 1.378027
1.16734 5.26296 8.07025 -0.969303 -0.967250 1.518055
2.78586 0.24157 9.46827 -0.252294 -0.375378 -0.264726
5.06859 7.56326 9.37356 0.964540 -1.489824 -0.719045
2.75291 6.90069 8.08489 0.348527 -0.794516 -0.348174
5.05630 0.66854 5.65632 0.422832 0.229079 -1.812774
7.67733 4.78493 1.46167 -0.668715 -0.069645 -0.726304
9.20738 3.16585 1.64567 0.340470 -0.348862 -1.793616
6.78069 2.44259 0.16258 -0.227284 0.097724 -1.109950
5.39120 0.77976 2.85400 -0.993482 1.144243 -1.921567
7.69926 4.89941 4.08860 1.005361 -1.257936 -0.333714
9.10932 3.10360 4.25564 0.010757 0.894064 -0.859634
6.77180 2.64845 2.77504 0.629660 -0.648839 0.151107
5.06853 0.80337 10.69112 -0.635492 -0.366072 0.861202
7.60993 4.73664 6.71912 0.776535 -0.312346 -0.351857
0.33146 2.96756 6.85394 -1.436260 1.382644 -0.231388
6.80478 2.44953 5.50197 -0.895955 -0.180206 -0.594347
5.34164 0.83943 8.15992 -0.385875 -0.017196 0.507721
7.79574 4.94070 9.47887 0.208197 -0.523412 -0.287961
9.29812 3.25893 9.60841 -1.268828 0.574739 -0.540768
6.87504 2.61207 8.16618 0.464724 0.496617 -0.234013
5.12637 5.02741 5.54709 1.684060 1.300562 0.714907
7.78403 9.09504 0.76263 0.952342 0.363607 1.958276
0.74284 7.50409 1.40075 0.637710 -0.656319 0.910005
7.02779 6.85092 0.08189 -0.438523 -0.502574 0.646182
5.87201 5.70674 2.82056 0.161743 0.769570 -2.054508
7.29090 0.36537 4.37234 -0.528693 0.559178 0.098930
0.75944 7.52703 4.16236 1.434293 -1.215821 -1.407645
7.68060 7.33126 2.81076 -1.030750 -0.044557 -0.259405
5.26581 4.99636 0.17027 -0.002745 0.230557 0.229566
7.24223 0.33653 6.76749 1.377923 0.624246 1.496634
9.59889 7.56406 6.56311 0.013616 -0.647154 1.347200
7.11779 6.77455 5.47403 -0.155613 0.245804 -0.071036
6.01980 5.57691 8.09494 -0.452906 0.702179 0.292374
7.53133 0.53261 9.43212 -0.359656 1.245990 0.607726
9.58399 7.46093 9.72432 -0.042596 0.274801 0.423089
7.40083 7.54159 8.26040 0.052847 -0.568816 0.147413
7.18676 8.39318 0.46430 -0.438340 -1.047493 -0.525200
1.41749 4.29590 8.07369 -0.065352 0.417229 -0.027932
7.88934 0.68344 2.43915 0.192705 1.461353 -0.715849
1.16497 8.43495 8.15778 -0.420779 -0.506525 -0.165422
4.98667 4.27458 2.90999 -1.053110 -0.132920 -0.401781
4.50599 4.79287 8.01068 0.000224 -0.433943 0.063985
6.55597 8.83474 2.74528 0.470769 -1.389460 0.163312
6.47198 8.81981 8.09130 0.227641 -0.258132 -0.122071
-----------------------------------------------------------------------------------
total drift: 0.004407 -0.002450 0.015567
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.1937499433 eV
energy without entropy= -741.2183733899 energy(sigma->0) = -741.20195776
d Force = 0.6682060E+00[-0.113E+02, 0.127E+02] d Energy = 0.4245289E+00 0.244E+00
d Force =-0.3314808E+02[-0.143E+03, 0.763E+02] d Ewald =-0.1299117E+03 0.968E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 412164 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 642 -------------------------------------------
RANDOM_SEED = 569612804 412806 0
--------------------------------------- Ionic step 643 -------------------------------------------
RANDOM_SEED = 569612804 413448 0
--------------------------------------- Ionic step 644 -------------------------------------------
RANDOM_SEED = 569612804 414090 0
--------------------------------------- Ionic step 645 -------------------------------------------
RANDOM_SEED = 569612804 414732 0
--------------------------------------- Ionic step 646 -------------------------------------------
RANDOM_SEED = 569612804 415374 0
--------------------------------------- Ionic step 647 -------------------------------------------
RANDOM_SEED = 569612804 416016 0
--------------------------------------- Ionic step 648 -------------------------------------------
RANDOM_SEED = 569612804 416658 0
--------------------------------------- Ionic step 649 -------------------------------------------
RANDOM_SEED = 569612804 417300 0
--------------------------------------- Ionic step 650 -------------------------------------------
RANDOM_SEED = 569612804 417942 0
--------------------------------------- Ionic step 651 -------------------------------------------
--------------------------------------------
Iteration 651( 1) number of electron 520.0000122 magnetization
--------------------------------------------
Iteration 651( 2) number of electron 520.0000122 magnetization
--------------------------------------------
Iteration 651( 3) number of electron 520.0000122 magnetization
--------------------------------------------
Iteration 651( 4) number of electron 520.0000457 magnetization
--------------------------------------------
Iteration 651( 5) number of electron 520.0000455 magnetization
--------------------------------------------
Iteration 651( 6) number of electron 520.0000454 magnetization
--------------------------------------------
Iteration 651( 7) number of electron 520.0000455 magnetization
--------------------------------------------
Iteration 651( 8) number of electron 520.0000455 magnetization
--------------------------------------------
Iteration 651( 9) number of electron 520.0000455 magnetization
--------------------------------------------
Iteration 651( 10) number of electron 520.0000455 magnetization
--------------------------------------------
Iteration 651( 11) number of electron 520.0000455 magnetization
--------------------------------------------
Iteration 651( 12) number of electron 520.0000455 magnetization
--------------------------------------------
Iteration 651( 13) number of electron 520.0000455 magnetization
--------------------------------------------
Iteration 651( 14) number of electron 520.0000455 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -28.8505479 -28.1950494 -16.1773679 -3.1470331 9.7493435 -7.9727023
in kB -53.3969993 -52.1837935 -29.9412998 -5.8245731 18.0442219 -14.7559894
external PRESSURE = -45.1740309 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.21 kB
total pressure = -37.96 kB
Total+kin. -45.917 -44.442 -23.530 -6.354 18.080 -14.511
energy-cutoff : 400.00
volume of cell : 865.66
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.94161 3.81480 0.05593 0.749514 0.527654 1.612834
1.55931 1.56431 1.51397 -0.465676 -0.543483 0.050048
3.70995 3.55625 2.82436 -2.855280 -1.752060 -1.754785
1.54718 1.52676 4.17112 -0.389585 -0.218405 -0.898277
3.91081 3.84535 5.42630 0.188151 0.327064 0.453729
1.52660 1.60765 6.87761 0.977732 0.644761 -2.283818
3.80521 3.50594 8.12721 0.951133 3.969207 0.872015
1.62177 1.59406 9.52888 -2.214751 0.723096 -0.388628
4.52641 8.55816 -0.09339 1.223292 -0.899562 0.740530
1.87069 5.99412 1.38956 -0.496652 -0.245305 0.791523
4.13333 8.02343 2.63034 -1.559494 0.728430 0.835760
1.89050 6.07256 4.00064 0.669920 -1.332946 2.299968
4.63600 8.58102 5.38271 -0.184981 0.380711 -1.121152
1.90364 6.03367 6.66255 0.186900 -1.095158 -0.239220
3.98939 8.05825 8.04406 0.131635 -2.150495 -0.975121
1.89608 5.89540 9.58591 0.437243 0.692268 0.628580
8.74994 4.15424 0.16962 -0.028152 1.329738 -1.475754
5.99873 1.64375 1.35806 -1.284977 0.666780 -0.408189
8.10174 3.80239 2.76648 1.395955 0.320308 0.690949
6.03183 1.75074 4.13937 1.398149 -0.411283 1.363952
8.71209 4.29000 5.49385 0.607756 1.671337 -2.121742
5.97376 1.69405 6.70108 0.534870 -0.397217 -0.106591
8.11731 3.85765 8.16801 0.868219 0.109325 -0.705496
6.18005 1.75025 9.54224 -0.703914 0.281607 -0.814507
9.27875 8.72805 -0.08205 1.586676 -0.045212 1.966111
6.10407 5.98210 1.19861 -0.321770 -1.048387 -2.061019
8.90598 8.40120 2.86905 0.329533 -1.104580 -0.504574
6.71846 6.45410 3.95035 1.142427 -0.088749 -3.277089
9.22265 8.84186 5.44249 0.324582 -0.638282 -0.496249
6.05744 5.93932 6.53255 1.814630 0.942741 -3.030768
8.84617 8.46820 8.02544 -1.335817 -1.608139 -0.071867
6.64591 6.44726 9.22310 0.185331 -0.780399 0.814147
0.66020 0.66208 5.50208 -0.657270 0.471692 1.191300
3.01910 4.51812 1.44761 0.635021 -0.480432 -0.278498
4.60111 2.66621 1.32201 -0.991932 0.887186 0.407862
2.28831 2.35499 0.10579 0.173473 -1.170640 0.213281
0.84092 0.77924 2.83699 0.129041 0.124722 0.283565
3.06686 4.50912 4.09896 -0.549310 0.301987 0.256537
4.57922 2.54251 4.25463 -1.712878 3.441262 -0.096852
2.40422 2.38891 2.84450 0.610329 0.697291 -0.779707
0.63021 0.67357 0.14172 -0.195750 -0.658872 -0.463506
2.85784 4.54159 6.61572 0.259919 -1.177236 0.999089
4.56574 2.81884 6.78736 1.413890 -1.403333 -0.833940
2.35898 2.26972 5.44050 -0.539795 0.357873 1.997318
0.75078 1.02201 8.15406 0.647737 0.908139 0.743835
2.98322 4.51724 9.52528 -0.058071 -0.092715 1.113801
4.74685 2.88623 9.50911 -0.399131 0.149382 -0.430804
2.54644 2.42804 8.20915 -1.176325 -0.851021 -0.333507
0.91590 5.09772 5.27251 -0.301896 1.168500 1.108939
2.81267 0.19933 1.42921 -0.276068 0.432027 0.279757
5.05486 7.49864 1.25888 -0.155363 -0.130605 0.249857
2.68779 6.67916 0.09196 0.434749 -0.723237 -0.772855
1.00757 5.40602 2.72982 1.334045 0.144509 0.085927
2.83670 0.21028 4.19580 -0.170120 -0.601306 -0.458412
5.27994 7.68737 3.90986 0.250099 -0.441218 1.038427
2.86768 6.97264 2.79097 0.273976 -1.510605 -0.778740
0.91584 5.00709 0.21336 -0.002785 -0.067598 -1.077439
2.76623 0.17034 6.87532 -0.016755 0.962761 0.049189
5.00794 7.47046 6.68936 1.068866 -0.741586 -0.295627
2.76261 6.68963 5.42495 -0.086387 0.429457 -1.772526
1.00263 5.20109 8.19033 0.945055 0.079475 -1.179848
3.53728 9.07313 9.33306 0.045032 1.055008 0.785700
5.14941 7.48839 9.32884 -1.207771 1.175091 -0.428332
2.88802 6.80077 8.06843 -1.659950 -0.685148 0.238025
5.12231 0.69089 5.46002 0.034610 -0.315285 2.294325
7.72819 4.84603 1.36476 -1.362942 -0.703322 0.711074
9.17275 3.10073 1.43905 -0.006170 0.258072 1.734504
6.76539 2.40194 0.12556 0.865409 1.003267 0.122086
5.31099 0.85294 2.76835 0.522970 -0.051702 0.008655
7.73056 4.92106 4.05091 -0.733513 -0.446866 -0.187051
9.16251 3.20562 4.23158 -0.069626 -0.714761 -1.441200
6.85468 2.65276 2.75968 -0.648812 -1.232975 0.202606
5.05193 0.75498 10.69124 0.374779 -0.246497 0.073952
7.65529 4.87164 6.70865 0.261668 -1.038793 0.270107
9.30326 3.40616 6.83253 0.674712 -1.487490 1.549292
6.85744 2.41563 5.47473 -1.086493 1.036628 0.380712
5.42827 0.85075 8.16738 -0.475022 -0.203941 0.594999
7.78148 4.88164 9.46578 -0.595446 1.479268 0.708214
9.24128 3.20320 9.56707 0.227320 0.750298 -0.268947
6.99741 2.66689 8.19009 -1.870366 -1.364392 -0.573501
5.21815 4.98564 5.53827 -0.478969 -0.331433 -0.685876
7.82313 9.08745 0.85646 -0.585646 -0.601434 -0.552309
0.78182 7.50473 1.41831 -0.368044 -0.071639 -0.624739
6.91922 6.89001 0.05945 1.042382 -0.812778 -0.841192
5.81867 5.80196 2.73605 -0.238083 -1.211111 0.808308
7.22440 0.35440 4.40306 1.329639 -0.636755 -0.228935
0.86670 7.49990 4.13053 -1.528543 1.009326 -0.169472
7.72060 7.25044 2.81190 -1.169893 0.142019 0.894377
5.19699 5.03146 0.12981 0.637008 0.234353 0.553028
7.30845 0.35378 6.79803 0.866193 0.841157 1.296904
9.62777 7.56957 6.67441 -0.339980 0.274947 -1.568139
7.10072 6.83043 5.44926 -1.342075 0.025410 1.774001
5.97348 5.54087 8.02580 -0.027377 0.819700 3.401221
7.57984 0.56679 9.51002 -1.233208 0.160504 -0.640987
9.66727 7.45391 9.75231 -0.858880 -0.539357 0.334254
7.47042 7.45142 8.21850 0.632109 0.921716 0.035259
7.23534 8.33776 0.52440 -0.277396 -0.411682 -0.130124
1.23883 4.24711 7.97147 0.287145 0.782602 0.351437
7.91078 0.68448 2.45352 0.447606 1.464378 0.192886
1.10248 8.30305 8.36155 1.288068 0.396688 -0.477902
4.81275 4.20590 2.91859 3.880368 2.051480 -0.210456
4.49778 4.79777 8.06983 -0.805488 -1.621665 -0.020114
6.28448 8.87951 2.89863 0.555199 -0.987994 -0.318338
6.49416 8.80709 8.20236 0.248663 0.391420 -0.827772
-----------------------------------------------------------------------------------
total drift: 0.000151 0.017533 -0.027735
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -739.9271910173 eV
energy without entropy= -739.9513071119 energy(sigma->0) = -739.93522972
d Force =-0.1185274E+01[-0.122E+02, 0.983E+01] d Energy =-0.1266559E+01 0.813E-01
d Force = 0.3158644E+02[-0.480E+02, 0.111E+03] d Ewald = 0.7401436E+01 0.242E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 418584 0
maximum distance moved by ions : 0.17E-01
--------------------------------------- Ionic step 652 -------------------------------------------
RANDOM_SEED = 569612804 419226 0
--------------------------------------- Ionic step 653 -------------------------------------------
RANDOM_SEED = 569612804 419868 0
--------------------------------------- Ionic step 654 -------------------------------------------
RANDOM_SEED = 569612804 420510 0
--------------------------------------- Ionic step 655 -------------------------------------------
RANDOM_SEED = 569612804 421152 0
--------------------------------------- Ionic step 656 -------------------------------------------
RANDOM_SEED = 569612804 421794 0
--------------------------------------- Ionic step 657 -------------------------------------------
RANDOM_SEED = 569612804 422436 0
--------------------------------------- Ionic step 658 -------------------------------------------
RANDOM_SEED = 569612804 423078 0
--------------------------------------- Ionic step 659 -------------------------------------------
RANDOM_SEED = 569612804 423720 0
--------------------------------------- Ionic step 660 -------------------------------------------
RANDOM_SEED = 569612804 424362 0
--------------------------------------- Ionic step 661 -------------------------------------------
--------------------------------------------
Iteration 661( 1) number of electron 520.0000455 magnetization
--------------------------------------------
Iteration 661( 2) number of electron 520.0000455 magnetization
--------------------------------------------
Iteration 661( 3) number of electron 520.0000455 magnetization
--------------------------------------------
Iteration 661( 4) number of electron 519.9999774 magnetization
--------------------------------------------
Iteration 661( 5) number of electron 519.9999774 magnetization
--------------------------------------------
Iteration 661( 6) number of electron 519.9999774 magnetization
--------------------------------------------
Iteration 661( 7) number of electron 519.9999775 magnetization
--------------------------------------------
Iteration 661( 8) number of electron 519.9999775 magnetization
--------------------------------------------
Iteration 661( 9) number of electron 519.9999775 magnetization
--------------------------------------------
Iteration 661( 10) number of electron 519.9999775 magnetization
--------------------------------------------
Iteration 661( 11) number of electron 519.9999775 magnetization
--------------------------------------------
Iteration 661( 12) number of electron 519.9999775 magnetization
--------------------------------------------
Iteration 661( 13) number of electron 519.9999775 magnetization
--------------------------------------------
Iteration 661( 14) number of electron 519.9999775 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -29.1146447 -18.9072711 -33.7736510 1.8969530 15.0191314 0.6186264
in kB -53.7796115 -34.9248875 -62.3855741 3.5039890 27.7428442 1.1427063
external PRESSURE = -50.3633577 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.33 kB
total pressure = -43.03 kB
Total+kin. -46.918 -26.357 -55.827 3.548 28.194 1.969
energy-cutoff : 400.00
volume of cell : 867.37
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.97007 3.82860 0.10083 0.027588 -0.055294 -0.775208
1.59857 1.64756 1.52045 -1.417590 -1.621029 0.759239
3.84781 3.54392 2.82278 -3.376581 0.404262 -1.432686
1.51503 1.54795 4.17690 0.345207 1.073489 0.266527
3.92288 3.87509 5.46276 -0.174913 -1.171566 -0.746779
1.49981 1.67051 6.81062 0.266253 0.127003 3.358365
3.70295 3.70393 8.10910 0.068541 -1.562020 0.929667
1.58302 1.54586 9.57092 -0.174152 0.556456 -1.615424
4.55799 8.58454 -0.07285 -0.416083 0.566755 -0.297491
1.81554 6.01602 1.32387 1.086538 -0.182854 2.261306
4.07536 8.04314 2.67726 -1.192101 -0.160562 -1.225571
1.94020 5.97021 4.01493 0.588783 -0.264985 0.099319
4.59835 8.56594 5.31735 0.305193 0.002074 0.158466
1.87067 6.03465 6.65822 0.620484 -0.848784 -1.051823
4.04608 7.92445 8.00368 -1.034195 1.784721 0.093127
1.96183 5.96255 9.59581 -0.776591 1.049593 -0.261511
8.75991 4.24805 0.05624 -1.382070 1.058624 1.535767
5.98900 1.66105 1.33141 -0.333087 0.314981 -0.520295
8.17984 3.89337 2.69541 -0.955711 -1.150583 1.203619
6.05311 1.73348 4.18379 0.270252 0.056051 0.326962
8.71895 4.40391 5.38385 0.561295 -0.472806 0.996798
5.96351 1.73196 6.69689 0.446949 -0.596334 1.382714
8.10880 3.87574 8.19233 0.729808 -0.811335 -1.443039
6.14153 1.75241 9.50898 0.255756 0.599652 0.785316
9.26786 8.78230 -0.04184 0.706928 0.354813 0.177720
5.99342 5.96386 1.13330 1.062269 0.225609 -0.415182
8.87928 8.44675 2.79597 -0.187272 -2.516116 0.554987
6.73994 6.44387 3.82875 -0.444745 -0.019913 0.004466
9.26221 8.80335 5.39627 -0.599404 0.299878 1.295799
6.05940 5.90240 6.47473 0.428845 -0.827211 -0.645521
8.89132 8.36288 8.02655 -1.626425 0.698776 0.524885
6.63523 6.43467 9.22876 1.629569 1.143209 0.035257
0.52125 0.80973 5.65192 0.622803 -0.887701 -1.853307
3.05001 4.46105 1.36538 0.085529 0.092784 1.110529
4.60778 2.72092 1.33024 -0.050490 -0.219970 0.376284
2.27641 2.23842 0.08289 0.518955 1.288599 0.749222
0.81490 0.78358 2.90750 0.267269 0.680080 -1.258775
2.98908 4.48806 4.12054 0.705074 0.401193 -0.205053
4.52736 2.71724 4.19187 0.864301 -1.520517 0.942599
2.35516 2.52865 2.81432 0.423460 -0.963662 -0.017670
0.63057 0.66609 0.14355 -1.244962 -0.481173 0.131336
2.80368 4.46732 6.62005 0.439019 0.484191 1.252546
4.56707 2.75429 6.74018 -0.512381 1.466063 0.557688
2.43023 2.26083 5.52079 -1.839651 -0.536411 -1.252535
0.81431 1.07919 8.21428 -1.043346 -0.721974 -0.667525
2.91026 4.53319 9.59599 1.420265 -0.596289 -0.704075
4.71857 2.94020 9.49700 -0.355735 0.774272 0.360845
2.44579 2.48273 8.23780 1.909784 1.204904 -0.736750
0.93398 5.16972 5.35350 -0.918419 -0.347992 -0.774169
2.79075 0.29767 1.44133 0.637446 -1.000280 1.049759
5.00799 7.51655 1.24843 0.266721 -0.066904 0.040354
2.76817 6.62755 0.06618 -0.399449 0.315383 -0.268857
1.05550 5.35316 2.70874 0.169545 -0.138223 -0.178153
2.76194 0.14743 4.15634 -0.247793 0.767173 0.699530
5.23237 7.62928 3.88600 -0.357435 0.368314 0.549077
2.92723 6.83548 2.64703 -0.361148 -0.538408 0.820570
0.93935 5.05337 0.12763 -1.007066 -0.479230 0.368024
3.53755 9.06883 6.69860 0.884456 -0.206895 -0.143283
5.05575 7.44077 6.60556 -0.677307 -0.773724 1.744547
2.76782 6.73088 5.33160 -0.533891 -0.520122 0.727510
1.02966 5.25286 8.15425 -0.382656 3.114343 0.060809
3.55153 9.10128 9.36104 0.623826 -0.737557 -0.036681
5.20317 7.60742 9.34052 -0.631771 -0.993261 -1.396864
2.78606 6.79448 8.14200 0.438658 -0.173585 -0.862935
5.15408 0.63738 5.48528 -0.636264 0.772876 0.722295
7.63945 4.86080 1.33335 0.182545 -0.721179 -0.191911
9.07635 3.13508 1.45053 1.995897 0.406569 -0.374988
6.87025 2.40863 0.14772 -1.136258 -0.111488 -0.826471
5.27476 0.81897 2.71219 0.672186 0.527676 0.553953
7.67892 4.93332 4.03562 0.486245 -0.326931 -0.475837
9.12866 3.23461 4.18234 0.745883 0.174064 -0.399665
6.90523 2.55998 2.83745 -0.580519 0.170388 -0.659750
5.07673 0.78857 10.69257 0.074382 0.488433 0.591396
7.63621 4.87669 6.63794 0.381206 -1.004421 0.903774
0.33491 3.04970 6.92177 -1.720543 1.049124 -1.321274
6.79252 2.49261 5.50480 -0.493107 0.119887 -0.679517
5.35466 0.91955 8.14633 0.202023 -2.394082 0.051885
7.72922 5.02169 9.50917 0.545290 -1.103727 -0.979629
9.26738 3.34583 9.53200 -0.829868 0.182063 -0.062592
6.87710 2.67201 8.15353 0.732926 0.920707 -0.029218
5.19950 4.93372 5.45026 0.022583 0.677027 1.011826
7.75465 8.91405 0.75142 0.527085 0.346171 1.202975
0.80110 7.53498 1.45559 -0.027720 -0.500385 -1.175372
6.91448 6.84030 0.02932 0.178097 -0.561265 -0.194226
5.84502 5.76092 2.68755 -0.966339 -0.717246 -0.186066
7.22606 0.32085 4.45508 0.711175 0.242599 -1.332236
0.77312 7.46840 4.05018 0.747549 0.381767 0.950706
7.70866 7.19740 2.80536 0.967612 2.548553 -0.654126
5.16177 5.05934 0.09529 0.165457 -0.344750 -0.422302
7.45907 0.38916 6.89099 -0.637472 0.790715 -0.564694
9.60157 7.48642 6.56824 -0.145173 1.095547 -0.543888
6.85809 6.78543 5.38959 1.927378 0.888924 -0.327054
5.96129 5.57758 8.06073 -0.322648 0.464354 -0.267949
7.51722 0.57676 9.52177 0.074681 -0.305090 -1.165696
9.64756 7.50928 9.82036 -0.018513 -0.246131 -0.905498
7.55498 7.40566 8.17735 -1.246565 -0.610674 0.866040
7.29980 8.06941 0.31707 -0.610529 0.065037 0.327533
1.37773 4.39079 8.14431 0.718209 -3.159589 -0.225284
7.89068 0.73481 2.42194 -0.098933 1.770385 -0.363240
1.13349 8.38123 8.20611 1.296306 -0.070715 0.000671
4.99972 4.22155 2.92287 1.354001 1.507146 -0.501970
4.50034 4.88232 7.96874 -0.785677 -0.916335 0.259970
6.39567 8.84088 2.58295 0.482911 -0.977022 0.093751
6.44971 8.84715 8.03929 0.051418 1.374147 -0.261114
-----------------------------------------------------------------------------------
total drift: 0.009868 0.001104 -0.050413
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.7692993085 eV
energy without entropy= -740.7809685278 energy(sigma->0) = -740.77318905
d Force = 0.1026237E+01[-0.898E+01, 0.110E+02] d Energy = 0.8421083E+00 0.184E+00
d Force = 0.6748242E+01[-0.610E+02, 0.745E+02] d Ewald =-0.9161219E+01 0.159E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 425004 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 662 -------------------------------------------
RANDOM_SEED = 569612804 425646 0
--------------------------------------- Ionic step 663 -------------------------------------------
RANDOM_SEED = 569612804 426288 0
--------------------------------------- Ionic step 664 -------------------------------------------
RANDOM_SEED = 569612804 426930 0
--------------------------------------- Ionic step 665 -------------------------------------------
RANDOM_SEED = 569612804 427572 0
--------------------------------------- Ionic step 666 -------------------------------------------
RANDOM_SEED = 569612804 428214 0
--------------------------------------- Ionic step 667 -------------------------------------------
RANDOM_SEED = 569612804 428856 0
--------------------------------------- Ionic step 668 -------------------------------------------
RANDOM_SEED = 569612804 429498 0
--------------------------------------- Ionic step 669 -------------------------------------------
RANDOM_SEED = 569612804 430140 0
--------------------------------------- Ionic step 670 -------------------------------------------
RANDOM_SEED = 569612804 430782 0
--------------------------------------- Ionic step 671 -------------------------------------------
RANDOM_SEED = 569612804 431424 0
--------------------------------------- Ionic step 672 -------------------------------------------
RANDOM_SEED = 569612804 432066 0
--------------------------------------- Ionic step 673 -------------------------------------------
--------------------------------------------
Iteration 673( 1) number of electron 519.9999775 magnetization
--------------------------------------------
Iteration 673( 2) number of electron 519.9999775 magnetization
--------------------------------------------
Iteration 673( 3) number of electron 519.9999775 magnetization
--------------------------------------------
Iteration 673( 4) number of electron 520.0000079 magnetization
--------------------------------------------
Iteration 673( 5) number of electron 520.0000080 magnetization
--------------------------------------------
Iteration 673( 6) number of electron 520.0000082 magnetization
--------------------------------------------
Iteration 673( 7) number of electron 520.0000081 magnetization
--------------------------------------------
Iteration 673( 8) number of electron 520.0000081 magnetization
--------------------------------------------
Iteration 673( 9) number of electron 520.0000081 magnetization
--------------------------------------------
Iteration 673( 10) number of electron 520.0000081 magnetization
--------------------------------------------
Iteration 673( 11) number of electron 520.0000081 magnetization
--------------------------------------------
Iteration 673( 12) number of electron 520.0000081 magnetization
--------------------------------------------
Iteration 673( 13) number of electron 520.0000081 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -20.3754030 -8.7022398 -37.3789019 9.4824111 8.6741130 -6.1948693
in kB -37.6691889 -16.0883353 -69.1045432 17.5306832 16.0363356 -11.4528141
external PRESSURE = -40.9540225 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.24 kB
total pressure = -33.71 kB
Total+kin. -30.752 -7.291 -63.091 17.136 16.153 -10.576
energy-cutoff : 400.00
volume of cell : 866.62
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.93217 3.80822 0.11125 1.021612 0.140971 -1.129175
1.52368 1.58930 1.50030 -0.389204 0.648881 -1.549027
3.66604 3.59464 2.79469 2.052451 0.599597 -0.303971
1.54754 1.66044 4.18887 -1.110744 -1.614212 -2.245979
3.93402 3.84153 5.44074 0.841398 -0.464742 0.676867
1.49152 1.70032 6.89544 0.599012 0.100486 -1.817055
3.64952 3.71473 8.12597 3.031456 0.891677 0.715437
1.57214 1.60317 9.45139 -0.170600 1.949994 3.593085
4.52958 8.64236 -0.08077 0.083532 -0.947366 -0.128040
1.84042 6.02067 1.42491 0.506543 -0.426471 -2.015931
3.96690 8.00523 2.65238 0.919976 0.802455 -0.135456
1.87242 5.93527 4.02783 0.731364 0.385482 1.604852
4.63681 8.60681 5.35614 -0.472987 -1.701284 -0.557215
1.88608 5.95843 6.64565 0.054434 0.484316 -0.445428
3.96754 7.92911 7.96570 1.816316 1.035263 0.279464
1.96033 6.04870 9.55591 0.601914 -0.342433 1.482038
8.66763 4.45112 0.11590 1.012103 -1.905122 -1.824570
5.95227 1.71071 1.32139 0.114943 -0.729390 0.513818
8.14991 3.84835 2.71620 0.604207 -0.958134 -0.960882
6.01264 1.73035 4.17137 0.269333 -0.184331 -0.196223
8.73506 4.40277 5.34915 0.461842 0.468961 0.639276
5.97598 1.72363 6.72780 -0.577870 -0.130998 1.370139
8.05092 3.84723 8.08769 2.387393 1.652619 1.221363
6.09595 1.80038 9.53857 -0.249637 -0.101740 -0.256247
9.30274 8.80684 -0.01650 -0.332287 0.642960 -0.812850
5.99955 5.97864 1.12902 -0.073962 -0.441061 -1.939728
8.88657 8.43297 2.74634 -0.447485 -1.523973 1.377152
6.64780 6.46618 3.76261 -0.351435 -0.269041 1.303568
9.21862 8.86774 5.39615 0.961142 -0.102130 0.926029
6.10970 5.86741 6.44393 -0.622216 0.129715 1.471966
8.83058 8.36688 8.09782 0.147232 1.239427 -1.082589
6.66493 6.50329 9.25458 -0.794637 -1.310748 -1.941718
0.68510 0.76469 5.54092 -1.821678 -0.473888 0.535334
3.09219 4.53850 1.37674 -0.874721 0.255008 1.232690
4.60381 2.69897 1.41296 -1.249074 0.980639 -0.278309
2.28904 2.21963 0.09369 0.363345 0.488479 -0.244786
0.79032 0.92018 2.80368 0.430483 -0.370381 1.960178
3.00375 4.53405 4.15094 -0.291947 -0.829411 -0.858646
4.51492 2.60413 4.29978 -0.676696 0.386907 -1.429544
2.35011 2.52268 2.69657 1.098005 0.065030 2.141992
0.48466 0.80136 0.11675 0.227557 -1.343925 0.038632
2.88734 4.51845 6.69731 0.016200 -1.085938 -0.176208
4.55779 2.83473 6.77453 0.042150 -0.124321 0.831557
2.34904 2.30897 5.51106 0.174217 0.681084 0.388062
0.67693 1.14623 8.17982 -0.141338 -0.663656 -0.551921
2.95620 4.62807 9.63142 0.330668 -1.043668 -0.559826
4.72348 2.96925 9.57128 -0.683137 -0.211263 -0.563000
2.53950 2.46197 8.28082 -0.847630 -0.236408 -1.671027
0.93432 5.16622 5.34637 -2.015326 -1.300966 -0.462185
2.78689 0.23394 1.52965 -0.743056 0.516940 -0.822582
5.00706 7.54366 1.28026 1.003014 -1.175196 -0.958988
2.71391 6.77449 0.07487 -0.087069 -1.056684 0.106789
0.98537 5.31633 2.72070 0.889129 0.673213 0.137549
2.72713 0.16292 4.12128 0.610376 0.483617 1.251234
5.19340 7.58151 3.83799 -0.658078 1.083455 1.355719
2.88490 6.77044 2.69590 -0.756478 -0.528201 0.159842
0.88192 5.10105 0.13721 0.971148 0.475270 0.916057
3.56549 9.03587 6.68339 -0.562566 1.633621 0.458026
4.99530 7.37222 6.65646 0.256955 0.286332 -0.656481
2.71162 6.58685 5.38246 0.788391 1.352601 -1.091759
1.17570 5.28796 8.09912 -1.495077 1.573158 0.853943
2.77496 0.25456 9.51281 -1.136861 -0.695918 -0.729711
5.07843 7.52614 9.27359 0.277805 0.668616 1.296540
2.83736 6.76707 7.99832 -1.211693 -0.004201 1.387015
5.12053 0.68870 5.58922 -0.212568 -0.668647 -0.458112
7.58824 4.88051 1.37804 -0.019040 -0.188523 -0.849449
9.25026 3.31768 1.41787 -1.194827 0.758872 0.431773
6.78537 2.40903 0.10378 0.446824 0.842397 -0.335760
5.45981 0.74413 2.75487 -0.500449 1.215185 0.325888
7.70404 4.92191 3.97681 -0.125269 0.439813 0.369391
9.24283 3.31996 4.11491 -0.166104 -0.361892 0.273438
6.93407 2.62944 2.71309 -1.062041 -0.852400 0.861818
4.99967 0.79972 -0.01011 -0.720538 -1.148299 0.108066
7.64961 4.83706 6.62941 -0.908065 0.072874 -0.051188
9.35643 3.52921 6.84312 0.019354 -1.321980 -0.368909
6.65433 2.53087 5.47185 1.526786 0.634009 -0.186797
5.35627 0.87305 8.16636 -0.113534 -0.208626 0.062793
7.80863 5.09472 9.37942 -0.406804 -0.180871 0.585856
9.30476 3.48795 9.48219 -0.711537 -0.458727 0.144437
6.90143 2.71786 8.19775 -1.098513 -0.763451 -0.751176
5.19029 4.96807 5.45712 -0.286194 -0.309452 0.134641
7.77228 8.97865 0.76439 0.900086 -0.025116 0.288071
0.73945 7.50639 1.38171 0.919553 -1.263593 1.275698
6.98241 6.85285 -0.00209 -0.675190 -0.270455 1.313748
5.76362 5.67734 2.66397 -0.072149 0.077123 0.204395
7.27353 0.39533 4.38316 0.240289 0.165830 0.007686
0.87327 7.50918 4.08185 -1.289232 0.184755 -0.938026
7.57522 7.32971 2.75242 1.133103 1.034861 -0.184390
5.18885 4.99859 0.04892 1.001360 1.140366 1.132184
7.36452 0.50213 6.85207 1.128075 -0.306431 0.003867
9.57176 7.52597 6.56204 -0.660815 1.554484 -0.259385
6.87868 6.79707 5.35370 1.512078 0.511392 -0.854992
5.96850 5.63621 8.08154 0.173457 -0.250388 -1.716320
7.44598 0.56175 9.45939 0.667965 -0.024607 0.588821
9.70112 7.50868 9.87125 -1.870766 1.466829 -2.652492
7.43145 7.47525 8.18026 0.962658 0.618443 -0.192308
7.32806 8.17444 0.28153 -0.669818 0.177220 0.603452
1.24946 4.33922 8.12498 -0.175728 -1.535462 0.258307
8.09870 0.76879 2.42081 -0.546374 1.479201 -0.395095
1.16141 8.34423 8.26269 -0.301183 -0.399073 -0.258131
4.96507 4.22791 3.02092 -1.240809 -0.485507 -0.461655
4.59956 4.80037 8.08579 -1.032602 -1.016401 0.229156
6.41246 8.68345 2.66678 0.521303 0.298316 -0.207465
6.47944 8.80328 8.01321 0.060684 0.881499 0.048397
-----------------------------------------------------------------------------------
total drift: 0.005581 -0.006854 -0.040615
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.9925181873 eV
energy without entropy= -741.0087461366 energy(sigma->0) = -740.99792750
d Force = 0.1393906E+00[-0.930E+01, 0.958E+01] d Energy = 0.2232189E+00-0.838E-01
d Force =-0.5837093E+02[-0.115E+03,-0.166E+01] d Ewald =-0.5061292E+02-0.776E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 432708 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 674 -------------------------------------------
RANDOM_SEED = 569612804 433350 0
--------------------------------------- Ionic step 675 -------------------------------------------
RANDOM_SEED = 569612804 433992 0
--------------------------------------- Ionic step 676 -------------------------------------------
RANDOM_SEED = 569612804 434634 0
--------------------------------------- Ionic step 677 -------------------------------------------
RANDOM_SEED = 569612804 435276 0
--------------------------------------- Ionic step 678 -------------------------------------------
RANDOM_SEED = 569612804 435918 0
--------------------------------------- Ionic step 679 -------------------------------------------
RANDOM_SEED = 569612804 436560 0
--------------------------------------- Ionic step 680 -------------------------------------------
RANDOM_SEED = 569612804 437202 0
--------------------------------------- Ionic step 681 -------------------------------------------
RANDOM_SEED = 569612804 437844 0
--------------------------------------- Ionic step 682 -------------------------------------------
RANDOM_SEED = 569612804 438486 0
--------------------------------------- Ionic step 683 -------------------------------------------
RANDOM_SEED = 569612804 439128 0
--------------------------------------- Ionic step 684 -------------------------------------------
RANDOM_SEED = 569612804 439770 0
--------------------------------------- Ionic step 685 -------------------------------------------
RANDOM_SEED = 569612804 440412 0
--------------------------------------- Ionic step 686 -------------------------------------------
RANDOM_SEED = 569612804 441054 0
--------------------------------------- Ionic step 687 -------------------------------------------
RANDOM_SEED = 569612804 441696 0
--------------------------------------- Ionic step 688 -------------------------------------------
RANDOM_SEED = 569612804 442338 0
--------------------------------------- Ionic step 689 -------------------------------------------
RANDOM_SEED = 569612804 442980 0
--------------------------------------- Ionic step 690 -------------------------------------------
RANDOM_SEED = 569612804 443622 0
--------------------------------------- Ionic step 691 -------------------------------------------
RANDOM_SEED = 569612804 444264 0
--------------------------------------- Ionic step 692 -------------------------------------------
RANDOM_SEED = 569612804 444906 0
--------------------------------------- Ionic step 693 -------------------------------------------
RANDOM_SEED = 569612804 445548 0
--------------------------------------- Ionic step 694 -------------------------------------------
RANDOM_SEED = 569612804 446190 0
--------------------------------------- Ionic step 695 -------------------------------------------
RANDOM_SEED = 569612804 446832 0
--------------------------------------- Ionic step 696 -------------------------------------------
RANDOM_SEED = 569612804 447474 0
--------------------------------------- Ionic step 697 -------------------------------------------
RANDOM_SEED = 569612804 448116 0
--------------------------------------- Ionic step 698 -------------------------------------------
RANDOM_SEED = 569612804 448758 0
--------------------------------------- Ionic step 699 -------------------------------------------
RANDOM_SEED = 569612804 449400 0
--------------------------------------- Ionic step 700 -------------------------------------------
RANDOM_SEED = 569612804 450042 0
--------------------------------------- Ionic step 701 -------------------------------------------
RANDOM_SEED = 569612804 450684 0
--------------------------------------- Ionic step 702 -------------------------------------------
--------------------------------------------
Iteration 702( 1) number of electron 520.0000081 magnetization
--------------------------------------------
Iteration 702( 2) number of electron 520.0000081 magnetization
--------------------------------------------
Iteration 702( 3) number of electron 520.0000081 magnetization
--------------------------------------------
Iteration 702( 4) number of electron 520.0000204 magnetization
--------------------------------------------
Iteration 702( 5) number of electron 520.0000203 magnetization
--------------------------------------------
Iteration 702( 6) number of electron 520.0000200 magnetization
--------------------------------------------
Iteration 702( 7) number of electron 520.0000200 magnetization
--------------------------------------------
Iteration 702( 8) number of electron 520.0000201 magnetization
--------------------------------------------
Iteration 702( 9) number of electron 520.0000201 magnetization
--------------------------------------------
Iteration 702( 10) number of electron 520.0000201 magnetization
--------------------------------------------
Iteration 702( 11) number of electron 520.0000201 magnetization
--------------------------------------------
Iteration 702( 12) number of electron 520.0000201 magnetization
--------------------------------------------
Iteration 702( 13) number of electron 520.0000201 magnetization
--------------------------------------------
Iteration 702( 14) number of electron 520.0000201 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -1.1090644 20.5969898 -26.4709531 -7.5191890 6.5329426 6.7013929
in kB -2.0804332 38.6367659 -49.6554124 -14.1048353 12.2547895 12.5707763
external PRESSURE = -4.3663599 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.49 kB
total pressure = 2.12 kB
Total+kin. 3.771 45.334 -42.733 -13.536 12.755 12.689
energy-cutoff : 400.00
volume of cell : 854.11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.00199 3.95287 -0.00521 -0.605663 -1.016262 0.441193
1.50993 1.58180 1.53953 0.771479 0.633005 -0.484892
3.71605 3.60582 2.77624 -0.943764 0.025619 -1.021986
1.47364 1.56048 4.21901 1.001197 0.644701 -0.780570
4.00649 3.84294 5.47539 0.122402 0.252819 -1.952591
1.52105 1.75638 6.81761 1.211829 -0.132095 1.352112
3.79438 3.64085 8.05134 -0.332948 -0.553247 2.857105
1.53648 1.62667 9.54425 -0.269073 1.635601 0.013604
4.53659 8.52634 -0.03497 -0.708955 -0.576095 -0.165092
1.98678 6.02695 1.38285 -2.127462 -1.913687 1.756880
3.99183 7.99028 2.73100 -0.505670 0.560072 -0.747533
1.91852 5.97527 4.13307 0.367240 -1.837490 -2.186763
4.67228 8.58053 5.43750 -1.896906 -1.070522 -0.307932
1.93598 5.94696 6.70500 -0.199660 -0.374248 -0.141512
3.89679 8.04834 8.06396 1.519196 -2.641134 0.905646
1.82365 5.91160 9.55429 0.934508 0.305856 1.292668
8.57245 4.44058 0.10913 0.738008 -0.728204 -1.813286
5.89623 1.84571 1.33018 0.773375 -0.489144 -1.211335
8.17937 3.89615 2.68024 -1.625608 -0.466834 2.067289
6.03158 1.73040 4.13123 0.672112 1.823710 -0.497159
8.67499 4.46490 5.33178 0.873677 0.010332 -0.617573
6.03442 1.80640 6.70964 0.899855 0.928309 -1.159939
8.18153 3.91814 8.03607 -0.648224 -0.362296 1.591218
6.10381 1.78747 9.41336 -1.131656 1.859137 2.014141
9.18382 8.82195 -0.12974 -0.748015 -0.315565 2.739171
6.03207 6.06752 1.11588 -0.632641 -2.333096 1.721465
8.89627 8.54319 2.75418 0.611779 -0.310038 -1.318893
6.66657 6.69064 3.86264 -0.562016 -2.106340 -0.017586
9.27435 8.84872 5.41014 -0.215083 0.982412 0.042755
6.15365 5.91111 6.50807 -0.062475 1.394958 -0.919845
8.84635 8.44689 8.04650 0.732356 0.429506 -0.315162
6.63526 6.50785 9.13466 -0.178820 -0.498692 2.589825
0.63165 0.78869 5.61693 -0.511528 -1.058705 -0.454268
3.01232 4.52210 1.22568 -0.765011 0.303704 2.263367
4.52968 2.76850 1.35886 -0.832296 0.353740 -0.549220
2.29435 2.26593 0.09993 -1.475082 -0.954179 0.947462
0.74639 0.88753 2.88439 0.432008 -0.297777 -0.406283
3.13568 4.62955 4.11831 -0.487095 -0.877911 0.983436
4.61463 2.82705 4.11902 0.278921 -1.264694 1.387829
2.43996 2.44437 2.87087 -0.872531 -0.233274 -0.781322
0.48098 0.70936 0.13687 1.039494 0.158980 0.034563
2.92984 4.36108 6.72826 -0.964150 2.422562 -1.212088
4.54725 2.73584 6.76009 0.630750 0.473098 -0.888094
2.35992 2.34295 5.48596 -0.208248 -0.471287 -0.640264
0.77879 1.21203 8.13927 -0.985880 -0.942040 0.863717
2.92772 4.57020 9.48746 1.000210 0.028303 0.666388
4.65160 2.93472 9.54517 0.145222 -0.230875 -1.464133
2.45972 2.56628 8.24450 0.485835 -0.305889 -0.886881
0.94293 5.10075 5.32443 0.006007 0.202808 0.999993
2.78883 0.21169 1.52901 -0.924849 0.564338 -0.597919
5.00116 7.42738 1.24657 -0.682199 0.827245 0.316848
2.64284 6.63946 0.01001 0.623808 1.100751 -0.606200
1.11140 5.37307 2.72990 0.061646 -0.718331 0.136700
3.39540 9.00361 4.08270 1.581395 0.206451 1.198634
5.12232 7.67580 3.94470 1.334795 -0.077456 1.868532
2.90896 6.73921 2.73162 0.984877 1.042928 -0.191322
0.81697 5.08071 0.13975 -0.086542 -0.425755 -0.234722
2.80875 0.19777 6.90174 -1.267504 2.385698 -1.306727
5.04735 7.44234 6.71163 -0.077385 -0.559994 -0.560383
2.73151 6.63813 5.45965 0.756776 0.638430 -0.438857
1.10673 5.17704 8.10680 -1.152622 -0.202882 -0.358521
2.65651 0.20546 9.50403 -0.099685 -0.364384 0.185795
5.13432 7.54241 9.34426 -1.402840 0.697989 -0.580087
2.74447 6.73292 8.11089 0.869061 1.285966 -0.255757
5.12335 0.74819 5.53863 1.135711 0.761210 -1.468650
7.53350 4.88803 1.41286 -0.007082 0.446623 -1.715804
9.14771 3.34693 1.42947 1.107123 -0.266858 -0.612959
6.66513 2.59519 0.02286 0.065714 -1.333006 0.042150
5.36946 0.84716 2.68738 -0.161948 0.119011 0.933043
7.75523 5.05813 3.96118 -0.011236 -0.229867 0.017484
9.13423 3.28333 4.16404 -0.065424 0.389467 -1.077709
6.88881 2.59708 2.65195 0.128005 1.044574 0.788549
4.95249 0.82166 10.70285 1.078290 1.241646 -0.479730
7.76829 5.05246 6.66245 -1.368286 -1.110499 0.911439
0.33979 3.05095 6.81974 -1.400295 0.578106 -0.468605
6.80935 2.64325 5.34564 -1.680654 -1.043108 1.470565
5.29781 0.91457 8.04190 1.753125 -1.349657 1.384486
7.71661 5.06562 9.35292 -0.291921 0.695577 -0.009959
9.06338 3.38149 9.51375 1.009007 0.083587 0.024445
6.81732 2.75934 8.02837 0.965470 1.028435 -0.027831
5.27375 4.96961 5.54176 -0.372277 -0.175446 0.196728
7.65937 8.93587 0.68536 0.837544 0.444138 -0.080719
0.70673 7.42487 1.41503 1.068435 -0.714858 -0.487310
6.92226 6.84656 -0.02051 0.781714 -0.331533 -0.801892
5.83405 5.86172 2.74784 0.107379 -0.289289 -1.008400
7.39996 0.55275 4.26679 0.040944 0.034092 0.754921
0.86165 7.40089 4.05689 -0.773369 1.252156 1.495945
7.44751 7.64885 2.82826 1.379830 -0.034840 -0.620002
5.19123 5.08582 0.09084 0.897524 0.449412 0.083610
7.38823 0.63904 6.74690 0.732595 -1.482130 0.409645
9.62951 7.62619 6.57026 -1.134487 -0.188945 -0.952230
7.02708 6.91065 5.44817 -0.382743 0.225373 -0.911862
5.85225 5.65907 8.06359 0.898597 0.041190 -1.062331
7.50366 0.72912 9.36670 -0.602643 0.076962 -0.485603
9.50269 7.58012 9.63284 0.013213 -0.027363 -1.419685
7.45075 7.51261 8.18024 0.931106 1.457061 -1.242916
7.10319 8.15952 0.21124 0.599201 0.760367 0.854060
1.57548 4.30890 8.06557 -0.333432 -0.791283 0.323868
8.06810 0.87572 2.11602 -0.958655 0.484599 0.218880
1.17300 8.48761 8.11114 -0.374521 -0.631546 0.363572
4.82177 4.37016 2.69579 1.290755 1.421537 -0.301740
4.68628 4.70657 8.07198 -0.671006 -0.748978 0.012794
6.65610 8.78446 2.60021 -0.095268 -0.199179 -0.153102
6.66133 8.86067 7.97947 -1.406388 0.458407 -0.078331
-----------------------------------------------------------------------------------
total drift: -0.000621 0.013752 -0.015544
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.7506431025 eV
energy without entropy= -740.7856515473 energy(sigma->0) = -740.76231258
d Force =-0.5548240E+00[-0.105E+02, 0.936E+01] d Energy =-0.2418751E+00-0.313E+00
d Force = 0.3671802E+02[-0.298E+02, 0.103E+03] d Ewald = 0.1624212E+03-0.126E+03
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 451326 0
maximum distance moved by ions : 0.90E-02
--------------------------------------- Ionic step 703 -------------------------------------------
RANDOM_SEED = 569612804 451968 0
--------------------------------------- Ionic step 704 -------------------------------------------
RANDOM_SEED = 569612804 452610 0
--------------------------------------- Ionic step 705 -------------------------------------------
RANDOM_SEED = 569612804 453252 0
--------------------------------------- Ionic step 706 -------------------------------------------
RANDOM_SEED = 569612804 453894 0
--------------------------------------- Ionic step 707 -------------------------------------------
RANDOM_SEED = 569612804 454536 0
--------------------------------------- Ionic step 708 -------------------------------------------
RANDOM_SEED = 569612804 455178 0
--------------------------------------- Ionic step 709 -------------------------------------------
RANDOM_SEED = 569612804 455820 0
--------------------------------------- Ionic step 710 -------------------------------------------
RANDOM_SEED = 569612804 456462 0
--------------------------------------- Ionic step 711 -------------------------------------------
RANDOM_SEED = 569612804 457104 0
--------------------------------------- Ionic step 712 -------------------------------------------
RANDOM_SEED = 569612804 457746 0
--------------------------------------- Ionic step 713 -------------------------------------------
RANDOM_SEED = 569612804 458388 0
--------------------------------------- Ionic step 714 -------------------------------------------
RANDOM_SEED = 569612804 459030 0
--------------------------------------- Ionic step 715 -------------------------------------------
RANDOM_SEED = 569612804 459672 0
--------------------------------------- Ionic step 716 -------------------------------------------
RANDOM_SEED = 569612804 460314 0
--------------------------------------- Ionic step 717 -------------------------------------------
RANDOM_SEED = 569612804 460956 0
--------------------------------------- Ionic step 718 -------------------------------------------
RANDOM_SEED = 569612804 461598 0
--------------------------------------- Ionic step 719 -------------------------------------------
RANDOM_SEED = 569612804 462240 0
--------------------------------------- Ionic step 720 -------------------------------------------
RANDOM_SEED = 569612804 462882 0
--------------------------------------- Ionic step 721 -------------------------------------------
RANDOM_SEED = 569612804 463524 0
--------------------------------------- Ionic step 722 -------------------------------------------
RANDOM_SEED = 569612804 464166 0
--------------------------------------- Ionic step 723 -------------------------------------------
RANDOM_SEED = 569612804 464808 0
--------------------------------------- Ionic step 724 -------------------------------------------
RANDOM_SEED = 569612804 465450 0
--------------------------------------- Ionic step 725 -------------------------------------------
RANDOM_SEED = 569612804 466092 0
--------------------------------------- Ionic step 726 -------------------------------------------
RANDOM_SEED = 569612804 466734 0
--------------------------------------- Ionic step 727 -------------------------------------------
RANDOM_SEED = 569612804 467376 0
--------------------------------------- Ionic step 728 -------------------------------------------
RANDOM_SEED = 569612804 468018 0
--------------------------------------- Ionic step 729 -------------------------------------------
RANDOM_SEED = 569612804 468660 0
--------------------------------------- Ionic step 730 -------------------------------------------
RANDOM_SEED = 569612804 469302 0
--------------------------------------- Ionic step 731 -------------------------------------------
RANDOM_SEED = 569612804 469944 0
--------------------------------------- Ionic step 732 -------------------------------------------
RANDOM_SEED = 569612804 470586 0
--------------------------------------- Ionic step 733 -------------------------------------------
RANDOM_SEED = 569612804 471228 0
--------------------------------------- Ionic step 734 -------------------------------------------
RANDOM_SEED = 569612804 471870 0
--------------------------------------- Ionic step 735 -------------------------------------------
RANDOM_SEED = 569612804 472512 0
--------------------------------------- Ionic step 736 -------------------------------------------
RANDOM_SEED = 569612804 473154 0
--------------------------------------- Ionic step 737 -------------------------------------------
RANDOM_SEED = 569612804 473796 0
--------------------------------------- Ionic step 738 -------------------------------------------
RANDOM_SEED = 569612804 474438 0
--------------------------------------- Ionic step 739 -------------------------------------------
RANDOM_SEED = 569612804 475080 0
--------------------------------------- Ionic step 740 -------------------------------------------
RANDOM_SEED = 569612804 475722 0
--------------------------------------- Ionic step 741 -------------------------------------------
RANDOM_SEED = 569612804 476364 0
--------------------------------------- Ionic step 742 -------------------------------------------
RANDOM_SEED = 569612804 477006 0
--------------------------------------- Ionic step 743 -------------------------------------------
RANDOM_SEED = 569612804 477648 0
--------------------------------------- Ionic step 744 -------------------------------------------
RANDOM_SEED = 569612804 478290 0
--------------------------------------- Ionic step 745 -------------------------------------------
RANDOM_SEED = 569612804 478932 0
--------------------------------------- Ionic step 746 -------------------------------------------
RANDOM_SEED = 569612804 479574 0
--------------------------------------- Ionic step 747 -------------------------------------------
RANDOM_SEED = 569612804 480216 0
--------------------------------------- Ionic step 748 -------------------------------------------
RANDOM_SEED = 569612804 480858 0
--------------------------------------- Ionic step 749 -------------------------------------------
RANDOM_SEED = 569612804 481500 0
--------------------------------------- Ionic step 750 -------------------------------------------
RANDOM_SEED = 569612804 482142 0
--------------------------------------- Ionic step 751 -------------------------------------------
RANDOM_SEED = 569612804 482784 0
--------------------------------------- Ionic step 752 -------------------------------------------
RANDOM_SEED = 569612804 483426 0
--------------------------------------- Ionic step 753 -------------------------------------------
RANDOM_SEED = 569612804 484068 0
--------------------------------------- Ionic step 754 -------------------------------------------
RANDOM_SEED = 569612804 484710 0
--------------------------------------- Ionic step 755 -------------------------------------------
RANDOM_SEED = 569612804 485352 0
--------------------------------------- Ionic step 756 -------------------------------------------
RANDOM_SEED = 569612804 485994 0
--------------------------------------- Ionic step 757 -------------------------------------------
--------------------------------------------
Iteration 757( 1) number of electron 520.0000201 magnetization
--------------------------------------------
Iteration 757( 2) number of electron 520.0000201 magnetization
--------------------------------------------
Iteration 757( 3) number of electron 520.0000201 magnetization
--------------------------------------------
Iteration 757( 4) number of electron 520.0000081 magnetization
--------------------------------------------
Iteration 757( 5) number of electron 520.0000079 magnetization
--------------------------------------------
Iteration 757( 6) number of electron 520.0000077 magnetization
--------------------------------------------
Iteration 757( 7) number of electron 520.0000077 magnetization
--------------------------------------------
Iteration 757( 8) number of electron 520.0000078 magnetization
--------------------------------------------
Iteration 757( 9) number of electron 520.0000078 magnetization
--------------------------------------------
Iteration 757( 10) number of electron 520.0000078 magnetization
--------------------------------------------
Iteration 757( 11) number of electron 520.0000078 magnetization
--------------------------------------------
Iteration 757( 12) number of electron 520.0000078 magnetization
--------------------------------------------
Iteration 757( 13) number of electron 520.0000078 magnetization
--------------------------------------------
Iteration 757( 14) number of electron 520.0000078 magnetization
--------------------------------------------
Iteration 757( 15) number of electron 520.0000078 magnetization
--------------------------------------------
Iteration 757( 16) number of electron 520.0000078 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 4.8895384 3.1199760 3.1048347 -21.9714675 -6.3197571 11.9853258
in kB 9.1995507 5.8701611 5.8416730 -41.3387961 -11.8904734 22.5501068
external PRESSURE = 6.9704616 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.08 kB
total pressure = 13.05 kB
Total+kin. 14.248 12.508 12.393 -41.382 -12.114 22.139
energy-cutoff : 400.00
volume of cell : 851.55
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.91504 3.99583 0.08920 0.965452 -0.192128 -0.856281
1.39161 1.57254 1.35616 1.859381 -0.127923 1.133971
3.75013 3.61293 2.74311 -0.922163 0.721738 -0.232518
1.48550 1.66424 3.97350 1.853519 0.157458 1.969901
3.96071 3.91862 5.35827 -0.497878 0.090977 -0.041658
1.49375 1.80805 6.69149 1.140014 -1.008062 1.096760
3.80115 3.76631 8.07820 -0.700073 0.800807 -0.715631
1.52934 1.77967 9.38855 -0.723653 -0.914246 -2.006671
4.48256 8.64231 -0.04607 0.565013 -0.523163 0.146119
1.85733 5.95524 1.35495 0.384369 0.846462 0.785867
4.04031 8.06177 2.62932 -0.171021 -0.260436 0.493549
1.96187 5.98908 3.98599 -0.585990 0.621429 1.790333
4.72840 8.64987 5.29044 -2.544106 -1.352922 1.033008
1.96206 6.04268 6.67150 -0.498746 0.737425 -2.420500
4.00116 8.10140 8.01577 -0.343381 -0.400739 -2.035739
1.87528 6.07634 9.47402 -0.222057 -0.458603 -0.176436
8.68301 4.49006 -0.10135 0.065838 0.510070 0.775003
5.81333 1.87881 1.15547 0.086630 -1.613307 1.261188
8.04123 3.88956 2.50997 -0.986982 0.453101 0.850802
5.92794 1.73999 4.05375 2.078130 -0.873199 -1.370216
8.61098 4.56959 5.18495 2.283395 0.929822 -1.218286
5.99378 1.84494 6.57879 0.459515 0.717555 -0.907448
8.02385 4.12353 7.88635 0.304111 -1.329668 -1.144290
6.12587 2.01475 9.23815 0.460989 -0.521157 1.180758
9.15356 8.95912 -0.08978 0.796792 -0.918513 -1.261729
6.14148 6.03582 0.99434 -1.500582 -0.113044 0.842319
8.92236 8.61004 2.66677 0.812795 -3.323051 2.522259
6.62977 6.58698 3.71877 1.488575 1.473611 -0.738741
9.31695 9.03414 5.41476 -1.179410 0.285753 -3.409318
6.09964 6.02568 6.22446 -0.882928 1.217723 1.001920
8.89413 8.57292 7.93287 -0.437762 0.318039 1.641041
6.71297 6.62578 9.01130 -1.663498 -0.297532 -0.883672
0.67296 0.79654 5.46610 -0.384928 0.599052 -0.008423
3.03491 4.58087 1.39248 -0.933538 1.141386 -0.537756
4.42064 2.82076 1.26690 0.518505 -0.705819 -0.543617
2.22058 2.37317 0.07256 -0.571986 -1.035785 -0.195932
0.86833 0.77408 2.74910 -0.672707 0.291875 -0.322336
3.02089 4.57716 4.07319 0.490066 -0.512722 0.089049
4.55336 2.74811 4.04160 -1.333081 0.129232 0.510527
2.35968 2.52097 2.72198 -0.276420 -0.448822 -0.785450
0.57845 0.65280 0.09993 -0.511744 0.678157 -0.231059
2.80845 4.54923 6.69539 1.696039 -0.334870 -1.271745
4.57380 2.93268 6.66768 -0.511853 0.136168 -0.130526
2.29717 2.44363 5.29726 -0.600304 0.203854 1.157420
0.68873 1.21080 8.02765 0.733587 0.436472 0.228270
2.96134 4.52557 9.47481 -0.393510 1.206822 1.344947
4.73153 3.01264 9.28975 -0.317937 0.049248 1.519413
2.45358 2.57228 8.09891 0.900779 0.572326 -0.147161
0.83243 5.24606 5.32290 0.028360 -0.677022 -0.209186
2.69307 0.18599 1.36098 -0.040360 1.164328 -0.249672
5.05228 7.56193 1.15444 -0.319163 -0.431021 0.379766
2.52984 6.82384 -0.01472 2.447735 -0.909764 1.916992
1.08177 5.31144 2.72236 -0.168498 0.699554 -0.459027
2.83261 0.30351 4.14442 -0.598906 -0.351244 -2.372153
5.12328 7.56475 3.89363 0.133032 1.473198 0.281632
2.93919 6.79142 2.66694 -0.497192 0.528896 -0.184620
0.94640 5.09651 0.11268 -1.477267 -1.472683 0.028672
2.82768 0.34436 6.73833 0.440342 -0.356020 0.636911
4.92507 7.43244 6.49241 0.162832 0.527021 0.928718
2.75835 6.75720 5.30600 -0.721477 -1.201414 1.430733
1.10521 5.24364 8.13360 -1.666376 2.319190 -0.393795
3.46338 9.08406 9.34346 0.392987 1.058177 0.486987
5.17740 7.58021 9.19020 -0.986870 0.962889 0.091506
2.74953 6.87784 8.10818 0.639957 -0.104925 -1.112418
5.13673 0.80510 5.34716 0.492542 -0.033725 1.011854
7.58868 5.03186 1.17649 1.001523 -1.542673 0.317147
9.08154 3.35878 1.20795 0.129087 0.168206 0.436878
6.73795 2.56635 -0.01030 -0.591693 1.040266 -0.972365
5.36842 0.80093 2.61181 0.000877 0.335358 -0.737824
7.58650 5.06954 3.81297 0.531029 -0.429740 0.218029
9.11463 3.46242 3.86340 -0.272536 -0.746077 0.086155
6.75600 2.70752 2.52321 0.509214 0.365739 0.203927
4.90010 0.83401 -0.03447 -0.239176 0.561188 -0.906448
7.57505 5.08666 6.39741 0.663438 -1.480150 0.981933
9.27278 3.70701 6.65393 -0.959874 -0.229830 -1.187025
6.60726 2.65779 5.22610 1.096916 0.646557 1.814179
5.34029 0.97360 8.04849 0.738006 0.482629 -1.571998
7.69093 5.13786 9.24405 0.318214 0.363252 -0.477261
9.14180 3.50248 9.29285 -0.228705 0.442027 -0.213199
6.73893 2.95944 7.81106 1.679499 -0.137760 1.331896
5.20594 5.07448 5.28674 -0.843986 -0.709064 0.068747
7.71990 9.16818 0.77241 -0.938032 -0.786676 0.189635
0.69552 7.39804 1.32897 -0.091001 0.429903 2.644960
6.99224 6.92071 -0.08085 0.399069 0.830841 -0.838107
5.78406 5.91505 2.55363 0.205582 -0.937123 -1.215654
7.32991 0.55975 4.23892 -0.712540 0.946891 -0.258123
0.84483 7.55303 4.15262 1.019725 -0.975386 -1.120898
7.64749 7.58320 2.75226 -2.139375 -1.420751 -0.082210
5.23655 5.03458 0.08511 -0.522206 0.085045 -0.438026
7.41908 0.65828 6.63687 -0.741968 1.188488 1.066961
9.58371 7.78639 6.49701 0.675005 -1.522539 -0.705391
6.94503 7.04832 5.25818 0.691797 -0.293928 -0.290878
5.99885 5.73981 7.79141 0.635641 0.554698 2.179528
7.50828 0.86369 9.25302 -0.307819 -0.499531 -1.274868
9.44555 7.68851 9.53370 -0.748992 0.176425 -1.338520
7.45692 7.66081 8.00735 0.867954 0.990116 -0.188317
7.06269 8.44989 0.39764 1.040433 0.530080 0.197529
1.40903 4.35870 7.98514 0.572841 -2.004298 0.051766
7.96164 0.92976 2.29282 -0.266513 3.084141 -1.392059
1.24210 8.38464 8.22241 0.298369 0.440821 0.243034
4.93570 4.37366 2.71306 -0.119517 0.242973 0.036883
4.47658 5.05129 8.11004 -0.196745 -1.153454 -0.465120
6.72007 8.82681 2.38689 -0.446419 0.458176 1.188836
6.70113 9.02640 7.95951 -0.546749 -0.760084 0.447153
-----------------------------------------------------------------------------------
total drift: -0.002692 -0.008959 0.025068
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.7506014797 eV
energy without entropy= -740.7627455573 energy(sigma->0) = -740.75464951
d Force = 0.9822566E-01[-0.112E+02, 0.114E+02] d Energy =-0.4162276E-04 0.983E-01
d Force = 0.2703196E+02[-0.658E+02, 0.120E+03] d Ewald = 0.3045293E+02-0.342E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 486636 0
maximum distance moved by ions : 0.84E-02
--------------------------------------- Ionic step 758 -------------------------------------------
RANDOM_SEED = 569612804 487278 0
--------------------------------------- Ionic step 759 -------------------------------------------
RANDOM_SEED = 569612804 487920 0
--------------------------------------- Ionic step 760 -------------------------------------------
RANDOM_SEED = 569612804 488562 0
--------------------------------------- Ionic step 761 -------------------------------------------
RANDOM_SEED = 569612804 489204 0
--------------------------------------- Ionic step 762 -------------------------------------------
RANDOM_SEED = 569612804 489846 0
--------------------------------------- Ionic step 763 -------------------------------------------
RANDOM_SEED = 569612804 490488 0
--------------------------------------- Ionic step 764 -------------------------------------------
RANDOM_SEED = 569612804 491130 0
--------------------------------------- Ionic step 765 -------------------------------------------
RANDOM_SEED = 569612804 491772 0
--------------------------------------- Ionic step 766 -------------------------------------------
RANDOM_SEED = 569612804 492414 0
--------------------------------------- Ionic step 767 -------------------------------------------
RANDOM_SEED = 569612804 493056 0
--------------------------------------- Ionic step 768 -------------------------------------------
RANDOM_SEED = 569612804 493698 0
--------------------------------------- Ionic step 769 -------------------------------------------
RANDOM_SEED = 569612804 494340 0
--------------------------------------- Ionic step 770 -------------------------------------------
RANDOM_SEED = 569612804 494982 0
--------------------------------------- Ionic step 771 -------------------------------------------
RANDOM_SEED = 569612804 495624 0
--------------------------------------- Ionic step 772 -------------------------------------------
RANDOM_SEED = 569612804 496266 0
--------------------------------------- Ionic step 773 -------------------------------------------
RANDOM_SEED = 569612804 496908 0
--------------------------------------- Ionic step 774 -------------------------------------------
RANDOM_SEED = 569612804 497550 0
--------------------------------------- Ionic step 775 -------------------------------------------
RANDOM_SEED = 569612804 498192 0
--------------------------------------- Ionic step 776 -------------------------------------------
RANDOM_SEED = 569612804 498834 0
--------------------------------------- Ionic step 777 -------------------------------------------
RANDOM_SEED = 569612804 499476 0
--------------------------------------- Ionic step 778 -------------------------------------------
RANDOM_SEED = 569612804 500118 0
--------------------------------------- Ionic step 779 -------------------------------------------
RANDOM_SEED = 569612804 500760 0
--------------------------------------- Ionic step 780 -------------------------------------------
RANDOM_SEED = 569612804 501402 0
--------------------------------------- Ionic step 781 -------------------------------------------
RANDOM_SEED = 569612804 502044 0
--------------------------------------- Ionic step 782 -------------------------------------------
RANDOM_SEED = 569612804 502686 0
--------------------------------------- Ionic step 783 -------------------------------------------
RANDOM_SEED = 569612804 503328 0
--------------------------------------- Ionic step 784 -------------------------------------------
RANDOM_SEED = 569612804 503970 0
--------------------------------------- Ionic step 785 -------------------------------------------
RANDOM_SEED = 569612804 504612 0
--------------------------------------- Ionic step 786 -------------------------------------------
RANDOM_SEED = 569612804 505254 0
--------------------------------------- Ionic step 787 -------------------------------------------
RANDOM_SEED = 569612804 505896 0
--------------------------------------- Ionic step 788 -------------------------------------------
RANDOM_SEED = 569612804 506538 0
--------------------------------------- Ionic step 789 -------------------------------------------
--------------------------------------------
Iteration 789( 1) number of electron 520.0000078 magnetization
--------------------------------------------
Iteration 789( 2) number of electron 520.0000078 magnetization
--------------------------------------------
Iteration 789( 3) number of electron 520.0000078 magnetization
--------------------------------------------
Iteration 789( 4) number of electron 519.9999855 magnetization
--------------------------------------------
Iteration 789( 5) number of electron 519.9999856 magnetization
--------------------------------------------
Iteration 789( 6) number of electron 519.9999855 magnetization
--------------------------------------------
Iteration 789( 7) number of electron 519.9999855 magnetization
--------------------------------------------
Iteration 789( 8) number of electron 519.9999855 magnetization
--------------------------------------------
Iteration 789( 9) number of electron 519.9999855 magnetization
--------------------------------------------
Iteration 789( 10) number of electron 519.9999855 magnetization
--------------------------------------------
Iteration 789( 11) number of electron 519.9999855 magnetization
--------------------------------------------
Iteration 789( 12) number of electron 519.9999855 magnetization
--------------------------------------------
Iteration 789( 13) number of electron 519.9999855 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -28.4476928 -2.7101527 -1.0921593 -6.0953291 -1.1410485 13.8404866
in kB -52.8450273 -5.0344362 -2.0288179 -11.3228105 -2.1196355 25.7103764
external PRESSURE = -19.9694271 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.09 kB
total pressure = -12.88 kB
Total+kin. -45.312 2.158 4.500 -11.363 -1.260 24.840
energy-cutoff : 400.00
volume of cell : 862.49
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.99413 3.93177 -0.02100 1.303925 0.770331 0.541509
1.50323 1.58475 1.40999 -0.051135 1.221514 -0.213374
3.74284 3.64116 2.60860 1.779325 0.468622 0.258478
1.55119 1.66738 4.01925 -0.638050 -1.165950 -0.193560
4.02102 3.86334 5.31259 0.312768 0.953117 0.109154
1.64230 1.81864 6.72136 -1.077228 -1.806842 0.257878
3.83568 3.68930 8.00110 1.240928 2.593955 -0.246979
1.45346 1.70868 9.36045 0.845802 0.626062 0.632923
4.62139 8.69318 10.46659 -0.579929 0.803444 1.096445
1.93388 6.06242 1.40296 0.417557 -0.931277 -1.814534
4.00954 8.08046 2.52812 1.756417 0.606686 1.010701
2.08210 5.96460 3.93325 -2.160173 -0.121531 -0.678197
4.63874 8.59289 5.19858 1.432621 1.453001 -1.298083
1.91411 6.15849 6.49283 0.403801 -0.700237 1.726833
3.97606 8.19719 7.84976 -0.176034 -1.582994 0.489023
1.93435 6.04641 9.49677 -0.273868 -0.635780 -1.411562
8.69748 4.51387 0.00851 1.115068 -0.944415 -0.329997
5.87630 1.61815 1.17434 -0.427125 0.106524 -0.176115
8.02446 3.75144 2.61192 1.880931 2.047723 0.027793
6.07261 1.78990 4.08083 -0.110225 -0.470313 -0.024741
8.83962 4.49791 5.22872 -1.969927 0.170171 -1.473065
6.08436 1.93340 6.61488 1.545186 -1.376871 -1.696596
8.19074 4.01831 7.89176 -0.443621 0.415349 -0.234171
6.20320 1.93487 9.29761 -0.163502 0.196495 0.248646
9.48097 9.01286 10.47216 -2.982987 -1.255625 -0.864611
6.11099 6.03812 1.00278 -0.543195 -0.338762 2.026139
9.02683 8.65114 2.62590 -1.325448 -0.084357 0.330100
6.81504 6.55940 3.69017 -1.093567 -0.282482 -1.751295
9.38027 9.06179 5.24536 -0.480348 1.040244 -1.880344
6.15238 6.03413 6.31376 -0.346963 -0.372732 -2.130220
8.90822 8.67922 7.79104 1.034625 -0.056397 1.678284
6.80325 6.66225 8.97693 -0.997589 0.230260 0.700281
0.68841 0.80971 5.43182 0.008638 0.730541 -0.341375
3.05597 4.58760 1.28246 0.011503 -0.567409 -0.013611
4.56697 2.76217 1.17696 -0.838964 0.207366 1.167146
2.20800 2.29418 0.00620 0.284838 0.897283 0.292261
0.76195 0.87839 2.73123 0.823600 -0.358582 0.799947
3.08794 4.57120 3.97223 -0.178491 -0.179959 1.148981
4.60838 2.81893 4.06817 0.386861 -0.828215 -0.455959
2.43632 2.45404 2.71412 0.304968 0.048721 -0.654649
0.42969 0.87672 0.05976 1.011507 -1.060213 0.351881
2.97909 4.53307 6.62263 -0.424570 0.454188 -1.335809
4.69305 2.83743 6.62452 -2.031435 1.088094 0.387469
2.40065 2.40888 5.27459 -0.195481 0.178225 1.391263
0.69185 1.21500 8.03916 0.361118 0.625054 -1.933808
3.06937 4.70030 9.41104 -0.347876 -1.184219 0.043912
4.77973 3.02342 9.34466 -0.541203 -0.929366 0.240268
2.51885 2.56191 8.04727 0.506927 0.173997 0.168361
0.83326 5.28476 5.24275 1.665916 0.367240 0.513251
2.72991 0.27231 1.32252 -0.163263 -0.733674 0.485934
4.90081 7.51352 1.13190 1.141398 0.119796 -0.926256
2.74497 6.72338 -0.00514 -0.339545 0.636613 1.367419
1.12901 5.34727 2.63518 0.246189 0.931283 1.413121
3.54084 9.09439 3.99509 -0.123118 0.682592 -1.115938
5.24548 7.65137 3.76930 -0.794657 1.356004 1.025799
3.03476 6.75397 2.67082 -0.990168 0.577262 -1.019308
0.91911 5.08288 0.14798 0.200330 0.277683 -0.232624
2.67692 0.27688 6.69204 1.376310 0.467670 -0.237948
4.97663 7.54238 6.44420 0.037926 0.336284 0.645250
2.77820 6.74586 5.20972 0.335568 -0.119637 1.159187
1.12165 5.41349 8.04914 -0.050488 -2.177576 -1.903816
2.63066 0.28054 9.30284 0.867960 -1.237547 0.199554
5.20790 7.78169 9.11547 -0.770372 0.223422 -0.093784
2.87744 6.88188 7.89820 -0.078606 0.771627 0.152262
5.15036 0.84415 5.30315 -0.422222 -1.457765 0.883127
7.62616 4.84196 1.24473 -1.944019 1.217477 -0.509992
9.21433 3.39043 1.39255 0.502648 -0.566962 -1.535868
6.76058 2.41524 0.03469 0.728516 1.877685 0.122758
5.44178 0.69543 2.60249 -1.195457 2.871597 0.168832
7.69095 5.01881 3.82235 0.912546 -0.996645 0.577797
9.20546 3.37252 3.90949 0.289825 0.076229 1.119127
6.85724 2.61000 2.66354 -1.215556 -0.311724 -0.033794
4.92463 0.81714 -0.05466 -0.210004 -1.111605 -1.026112
7.67198 4.97094 6.51953 0.868349 -0.337919 -0.323926
0.40164 3.14806 6.72186 -0.681310 0.196311 -0.148696
6.87965 2.62193 5.30595 -0.945202 0.309825 -0.128957
5.48694 0.99960 8.01609 -0.374177 0.571064 -0.187134
7.73098 5.23072 9.13702 1.193855 -1.046506 0.856327
9.20887 3.56351 9.23008 -0.205839 0.347113 1.197484
6.88979 2.92342 7.85428 0.631848 -0.451370 1.804421
5.28117 5.02320 5.36375 -0.544121 0.118600 0.366113
7.79317 9.12349 0.66593 1.647381 0.602133 0.438995
0.78755 7.60657 1.33134 1.609694 -1.152665 0.573562
7.03599 6.96931 -0.00419 -0.411792 -0.722068 -2.085273
5.79388 5.82198 2.59276 1.889880 1.005292 -0.996095
7.36997 0.49776 4.19317 0.148045 0.176933 0.166815
0.92172 7.56880 3.94109 0.790455 0.295068 1.473962
7.77957 7.46120 2.72961 -0.051766 0.775647 -0.816483
5.27986 5.08103 0.05021 -0.944428 -0.829223 -0.998088
7.55651 0.71344 6.61128 -1.121613 0.435950 0.601454
9.65619 7.87120 6.35181 0.729417 -2.328651 -0.676056
7.03769 6.92271 5.23711 0.329972 0.334554 1.215830
5.87284 5.91033 7.85524 1.260015 0.748865 1.425918
7.64068 0.78307 9.24763 -0.619322 -0.759569 -1.733633
9.58982 7.53584 9.48212 -0.259330 3.139019 0.565639
7.51359 7.73195 7.94881 0.616810 0.403064 0.220854
7.32574 8.33837 0.33477 -0.909559 -1.179200 -0.359562
1.38865 4.44813 7.82114 -0.261499 1.199817 0.600719
7.88502 0.99310 2.20872 0.425902 -0.674503 0.006229
1.25098 8.41499 8.08961 -0.110108 -0.130092 0.666419
5.00409 4.40733 2.64803 -1.476594 -1.026846 -0.141127
4.80498 4.81646 8.05895 -1.620112 -2.016401 -0.451469
6.90222 8.94514 2.54855 0.302167 -1.894339 0.206060
6.75197 9.08163 8.05817 -0.283585 -1.062059 -0.528912
-----------------------------------------------------------------------------------
total drift: 0.001074 -0.002392 -0.017611
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.6832097883 eV
energy without entropy= -740.7050272660 energy(sigma->0) = -740.69048228
d Force = 0.5891063E-01[-0.107E+02, 0.108E+02] d Energy =-0.6739169E-01 0.126E+00
d Force =-0.2225979E+02[-0.102E+03, 0.577E+02] d Ewald =-0.1410211E+03 0.119E+03
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 507180 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 790 -------------------------------------------
RANDOM_SEED = 569612804 507822 0
--------------------------------------- Ionic step 791 -------------------------------------------
RANDOM_SEED = 569612804 508464 0
--------------------------------------- Ionic step 792 -------------------------------------------
RANDOM_SEED = 569612804 509106 0
--------------------------------------- Ionic step 793 -------------------------------------------
RANDOM_SEED = 569612804 509748 0
--------------------------------------- Ionic step 794 -------------------------------------------
RANDOM_SEED = 569612804 510390 0
--------------------------------------- Ionic step 795 -------------------------------------------
RANDOM_SEED = 569612804 511032 0
--------------------------------------- Ionic step 796 -------------------------------------------
RANDOM_SEED = 569612804 511674 0
--------------------------------------- Ionic step 797 -------------------------------------------
RANDOM_SEED = 569612804 512316 0
--------------------------------------- Ionic step 798 -------------------------------------------
RANDOM_SEED = 569612804 512958 0
--------------------------------------- Ionic step 799 -------------------------------------------
RANDOM_SEED = 569612804 513600 0
--------------------------------------- Ionic step 800 -------------------------------------------
RANDOM_SEED = 569612804 514242 0
--------------------------------------- Ionic step 801 -------------------------------------------
RANDOM_SEED = 569612804 514884 0
--------------------------------------- Ionic step 802 -------------------------------------------
RANDOM_SEED = 569612804 515526 0
--------------------------------------- Ionic step 803 -------------------------------------------
RANDOM_SEED = 569612804 516168 0
--------------------------------------- Ionic step 804 -------------------------------------------
RANDOM_SEED = 569612804 516810 0
--------------------------------------- Ionic step 805 -------------------------------------------
RANDOM_SEED = 569612804 517452 0
--------------------------------------- Ionic step 806 -------------------------------------------
RANDOM_SEED = 569612804 518094 0
--------------------------------------- Ionic step 807 -------------------------------------------
RANDOM_SEED = 569612804 518736 0
--------------------------------------- Ionic step 808 -------------------------------------------
RANDOM_SEED = 569612804 519378 0
--------------------------------------- Ionic step 809 -------------------------------------------
RANDOM_SEED = 569612804 520020 0
--------------------------------------- Ionic step 810 -------------------------------------------
RANDOM_SEED = 569612804 520662 0
--------------------------------------- Ionic step 811 -------------------------------------------
RANDOM_SEED = 569612804 521304 0
--------------------------------------- Ionic step 812 -------------------------------------------
RANDOM_SEED = 569612804 521946 0
--------------------------------------- Ionic step 813 -------------------------------------------
--------------------------------------------
Iteration 813( 1) number of electron 519.9999855 magnetization
--------------------------------------------
Iteration 813( 2) number of electron 519.9999855 magnetization
--------------------------------------------
Iteration 813( 3) number of electron 519.9999855 magnetization
--------------------------------------------
Iteration 813( 4) number of electron 520.0000094 magnetization
--------------------------------------------
Iteration 813( 5) number of electron 520.0000094 magnetization
--------------------------------------------
Iteration 813( 6) number of electron 520.0000093 magnetization
--------------------------------------------
Iteration 813( 7) number of electron 520.0000094 magnetization
--------------------------------------------
Iteration 813( 8) number of electron 520.0000094 magnetization
--------------------------------------------
Iteration 813( 9) number of electron 520.0000094 magnetization
--------------------------------------------
Iteration 813( 10) number of electron 520.0000094 magnetization
--------------------------------------------
Iteration 813( 11) number of electron 520.0000094 magnetization
--------------------------------------------
Iteration 813( 12) number of electron 520.0000094 magnetization
--------------------------------------------
Iteration 813( 13) number of electron 520.0000094 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -15.6405437 -9.7767248 -4.3823568 4.7305197 13.8646809 4.8009777
in kB -28.9900030 -18.1213189 -8.1227699 8.7680954 25.6984123 8.8986905
external PRESSURE = -18.4113639 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.64 kB
total pressure = -11.78 kB
Total+kin. -22.633 -11.212 -1.481 8.839 25.832 9.918
energy-cutoff : 400.00
volume of cell : 864.40
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.87077 3.80583 0.06306 0.694497 0.387940 -0.166134
1.59653 1.45346 1.43219 -2.153625 1.889741 0.494951
3.68767 3.64130 2.65263 0.401804 -1.487966 0.463912
1.51434 1.66477 4.09912 -0.256468 -0.679815 -2.144729
4.02679 3.83019 5.36771 0.035327 0.818522 -1.346288
1.53629 1.75945 6.73010 -0.281042 -0.111045 1.772764
3.84000 3.80847 8.03289 -1.603591 -2.072550 -0.302917
1.69295 1.72195 9.33129 -0.842276 0.522136 0.657730
4.66503 8.66554 10.48914 -0.921465 -0.352973 -0.933232
1.88975 6.08048 1.38355 -1.547515 -1.382058 -1.335072
4.11024 8.09242 2.47126 -0.660376 0.588287 2.031487
2.13886 6.01724 3.93925 -2.416307 -1.016756 -0.951701
4.68012 8.58397 5.14172 -0.156245 1.508919 0.509188
1.86385 5.97364 6.48072 0.497807 1.097185 0.052724
3.97120 8.07120 7.80369 -0.094514 -0.301111 0.738278
1.92075 6.00610 9.40566 -1.065863 0.853228 1.108577
8.61540 4.40403 0.01967 2.618272 0.377479 -1.395169
5.81569 1.62553 1.19557 0.958914 -0.087185 -0.307705
8.17975 3.83431 2.64033 -0.558745 -0.398160 -0.699025
6.10733 1.85729 4.01205 0.747666 -0.890458 -1.308389
8.71127 4.54815 5.25698 -0.058277 -1.631282 -0.412277
6.12374 1.74001 6.51290 -1.014290 0.570462 1.200385
8.13247 4.01009 8.00475 2.020503 0.183263 -1.766029
6.17674 1.98047 9.35851 0.524554 0.083541 -1.199725
9.31320 8.96704 -0.10838 -0.587719 -0.687765 -0.369348
6.02796 5.93944 1.01233 0.870865 -0.688513 -1.375232
9.00513 8.58706 2.67529 0.644691 2.631983 0.790674
6.84085 6.59081 3.59942 -0.387566 -1.183860 4.356582
9.38921 9.06963 5.28841 -0.617125 -1.810277 -2.311677
6.13481 6.04700 6.24746 -0.376689 -1.621203 0.539296
8.98660 8.60799 7.94151 0.759955 0.413035 0.101207
6.68985 6.72961 8.95178 0.933547 -1.026559 -0.612091
0.65691 0.81522 5.51688 0.909201 0.732266 -0.528024
3.00008 4.53817 1.34406 -0.384483 0.046204 -0.385760
4.41798 2.56020 1.29768 0.175348 1.998062 0.229570
2.25194 2.32269 0.09064 0.703855 0.179871 -0.879511
0.72156 0.85090 2.78661 1.487171 0.382698 -0.152324
2.96045 4.44856 3.97385 0.693122 0.741022 1.540488
4.56313 2.72243 4.02959 0.404466 -0.195573 0.710996
2.40898 2.43686 2.66263 -0.778906 -0.559560 0.834747
0.58981 0.72671 0.08049 0.463452 -0.237267 0.663792
2.90488 4.49255 6.60565 0.498029 0.788719 -0.354753
4.64535 2.89903 6.67594 0.779579 -0.544911 -0.418409
2.34009 2.35883 5.40314 0.580971 0.460248 -0.981940
0.77181 1.21395 8.11824 0.138577 0.042805 -2.462834
2.87780 4.55007 9.43336 0.996878 -0.212573 -0.300093
4.70911 3.01652 9.41894 -0.321242 -0.842612 -0.349776
2.56984 2.53907 8.01241 0.429174 0.169804 0.797373
0.83417 5.24129 5.24475 1.609861 0.802842 0.481599
2.80766 0.24632 1.33740 0.718560 -2.306845 0.532983
5.17057 7.56621 1.21343 -2.331576 0.692139 -0.701558
2.71704 6.64866 -0.00799 0.269758 1.038534 0.132130
1.09728 5.46621 2.75327 0.093159 0.015569 -0.945266
2.76380 0.21978 4.00386 0.409414 -0.562193 0.580325
5.21270 7.70574 3.74754 0.236922 -0.245667 0.463393
2.94375 6.84075 2.58703 1.701108 1.061482 -0.119319
0.83707 5.18376 0.14420 -0.076459 -0.453784 -0.380643
2.81896 0.21635 6.74541 0.345428 -0.050671 -0.888517
4.94027 7.36799 6.41971 0.378503 1.448546 0.103655
2.87135 6.58665 5.24793 -0.283533 0.983573 1.037521
1.07747 5.34518 7.95772 -0.820887 1.407029 0.258927
3.56478 9.17817 9.20116 -0.281429 0.135686 0.294091
5.18324 7.67655 9.09928 -1.167076 0.288013 -0.968430
2.76828 6.87346 7.89816 0.563245 -0.245164 0.757009
5.18466 0.69541 5.37014 0.091472 0.217127 0.608119
7.52129 4.93073 1.16166 0.204023 -0.151691 0.802613
9.11736 3.30697 1.32342 0.520305 0.788462 -0.331996
6.78110 2.49295 0.10369 -1.224726 -0.125513 0.047177
5.49319 0.71021 2.64952 -1.022011 1.919501 -0.141511
7.72513 4.97798 3.85330 -0.035515 1.181941 -0.097022
9.18877 3.36681 3.97174 1.246328 -0.511042 1.051936
6.97886 2.65811 2.64407 -2.250001 -0.456133 0.584688
4.94488 0.82490 10.55617 2.153409 0.868325 0.372167
7.65245 5.03953 6.49709 0.046741 -0.832997 0.650798
9.29682 3.52268 6.62144 -0.433121 0.353124 0.324749
6.77999 2.67421 5.27526 -0.382610 -0.277723 1.403350
5.43158 1.00805 8.08759 1.224317 -0.750564 -1.418225
7.85550 5.11585 9.21890 -1.563996 2.123091 0.860487
9.29600 3.52039 9.26382 0.251651 -0.278953 1.593305
6.91391 2.96097 7.98723 -1.651885 -2.508220 0.279406
5.22174 5.07466 5.22866 -0.211884 -0.429357 1.347877
7.77034 9.07809 0.65404 -0.782643 -0.995084 -1.219374
0.75152 7.54025 1.37507 1.363483 -0.510226 -1.481231
6.83271 7.02682 10.51941 1.798081 -1.004532 0.981000
5.93453 5.82308 2.59910 -1.564561 -0.708184 -1.235694
7.45898 0.61447 4.17678 0.064593 -0.203834 0.997210
0.95413 7.68474 3.96804 0.658829 -0.657439 1.484930
7.74675 7.55137 2.80451 0.312572 0.686882 -1.994074
5.20075 4.92183 0.06598 -1.118673 0.323469 0.512258
7.51076 0.58143 6.59277 -1.377913 1.076434 2.704377
9.72253 7.77329 6.40156 0.122424 -0.014615 -0.173270
7.06991 6.92838 5.20910 -0.437978 0.403738 -0.624428
5.97102 5.75533 7.91679 0.693508 1.154435 -2.231569
7.58558 0.79359 9.30397 -0.406658 -0.092545 -0.818871
9.50412 7.68812 9.50052 0.949989 -0.341420 0.668220
7.62386 7.68604 7.98641 -1.990710 -0.378146 -0.013374
7.30895 8.28678 0.22545 -0.612407 -0.111231 -0.020823
1.31780 4.42873 7.98428 0.216456 -2.153558 0.027364
7.81902 0.78027 2.08836 1.051535 0.262622 0.999676
1.27194 8.56938 8.21917 0.111343 -0.370822 -0.717247
4.89665 4.34703 2.66403 0.280790 0.296647 -0.261990
4.77733 4.80043 8.08461 -0.306393 0.527868 -0.075315
6.73042 8.80764 2.50019 0.487974 -0.336766 0.295242
6.73440 9.08047 8.03564 -0.715720 0.563867 -0.252753
-----------------------------------------------------------------------------------
total drift: 0.009318 0.001419 -0.029359
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.3445470146 eV
energy without entropy= -740.3562796743 energy(sigma->0) = -740.34845790
d Force =-0.1139224E+00[-0.109E+02, 0.107E+02] d Energy =-0.3386628E+00 0.225E+00
d Force =-0.3974992E+02[-0.108E+03, 0.287E+02] d Ewald =-0.5738859E+02 0.176E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 522588 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 814 -------------------------------------------
RANDOM_SEED = 569612804 523230 0
--------------------------------------- Ionic step 815 -------------------------------------------
RANDOM_SEED = 569612804 523872 0
--------------------------------------- Ionic step 816 -------------------------------------------
RANDOM_SEED = 569612804 524514 0
--------------------------------------- Ionic step 817 -------------------------------------------
RANDOM_SEED = 569612804 525156 0
--------------------------------------- Ionic step 818 -------------------------------------------
RANDOM_SEED = 569612804 525798 0
--------------------------------------- Ionic step 819 -------------------------------------------
RANDOM_SEED = 569612804 526440 0
--------------------------------------- Ionic step 820 -------------------------------------------
RANDOM_SEED = 569612804 527082 0
--------------------------------------- Ionic step 821 -------------------------------------------
RANDOM_SEED = 569612804 527724 0
--------------------------------------- Ionic step 822 -------------------------------------------
RANDOM_SEED = 569612804 528366 0
--------------------------------------- Ionic step 823 -------------------------------------------
--------------------------------------------
Iteration 823( 1) number of electron 520.0000094 magnetization
--------------------------------------------
Iteration 823( 2) number of electron 520.0000094 magnetization
--------------------------------------------
Iteration 823( 3) number of electron 520.0000094 magnetization
--------------------------------------------
Iteration 823( 4) number of electron 520.0000017 magnetization
--------------------------------------------
Iteration 823( 5) number of electron 520.0000018 magnetization
--------------------------------------------
Iteration 823( 6) number of electron 520.0000017 magnetization
--------------------------------------------
Iteration 823( 7) number of electron 520.0000017 magnetization
--------------------------------------------
Iteration 823( 8) number of electron 520.0000018 magnetization
--------------------------------------------
Iteration 823( 9) number of electron 520.0000018 magnetization
--------------------------------------------
Iteration 823( 10) number of electron 520.0000018 magnetization
--------------------------------------------
Iteration 823( 11) number of electron 520.0000018 magnetization
--------------------------------------------
Iteration 823( 12) number of electron 520.0000018 magnetization
--------------------------------------------
Iteration 823( 13) number of electron 520.0000018 magnetization
--------------------------------------------
Iteration 823( 14) number of electron 520.0000018 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -21.7509053 -20.5545859 -3.9434504 0.4927464 8.7900848 -6.6528741
in kB -40.3191952 -38.1016032 -7.3098910 0.9133936 16.2939951 -12.3322926
external PRESSURE = -28.5768964 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.60 kB
total pressure = -20.98 kB
Total+kin. -31.644 -31.089 -0.199 1.262 16.265 -13.005
energy-cutoff : 400.00
volume of cell : 864.32
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.85057 3.81402 0.07381 -0.085877 -0.687423 -0.283747
1.44696 1.52873 1.48382 1.610051 0.900523 -2.701423
3.71310 3.58786 2.69849 -0.116562 -0.059126 0.566209
1.65148 1.70083 4.06092 -0.548945 -0.973781 0.418173
3.95224 3.88515 5.37474 0.759419 -0.311111 -0.895775
1.59398 1.79995 6.72945 0.636194 0.567542 0.253347
3.82880 3.78005 7.99770 1.841875 0.057739 0.727701
1.69405 1.66025 9.40107 -1.023461 1.130721 0.362772
4.64392 8.60106 10.48808 -0.554272 1.610619 0.709731
1.89054 6.03576 1.32967 0.923203 0.233453 1.391353
4.16061 8.11836 2.52657 -0.821307 -1.005934 0.357966
1.97320 5.92966 3.99598 0.499080 0.657985 -0.490957
4.70513 8.63781 5.18037 0.511205 0.662824 -0.320612
1.92377 6.01449 6.58667 -0.183849 0.553177 -1.012989
3.93081 8.06564 7.70343 1.369471 1.340943 1.606548
1.91202 6.06607 9.46691 1.044264 -0.339927 0.583699
8.81006 4.51131 10.55888 -1.070487 -0.406181 1.337079
5.85244 1.54885 1.19719 -1.085783 0.288261 -1.244306
8.03718 3.83281 2.54436 1.229531 0.406235 1.103897
6.14907 1.83422 3.98752 -0.466239 -0.006077 3.633479
8.73226 4.49300 5.27636 0.219679 -0.627581 -0.692363
6.07331 1.67424 6.54686 0.381699 1.606528 0.024129
8.14082 3.99089 7.92947 -0.070925 -0.301535 0.364174
6.10926 1.98495 9.28350 0.087073 -0.606163 1.137241
9.29120 8.89197 -0.14813 0.123467 1.848682 0.756506
6.07610 5.83512 0.95810 -0.619186 0.189015 0.561324
9.08727 8.62117 2.72007 -0.784231 1.253551 -1.296967
6.88136 6.52351 3.71647 -2.069175 1.768376 -2.378802
9.48601 8.97850 5.27114 -2.568352 1.331239 2.178254
6.05201 6.00687 6.25846 1.809620 1.003982 -2.053006
8.98439 8.57857 8.01698 0.057152 1.088421 -2.174595
6.65680 6.68873 8.94736 -0.689052 -2.268744 1.708090
0.82415 0.79407 5.46255 -1.080666 0.053952 -0.326559
2.94019 4.57313 1.38651 0.337306 -1.164966 -1.249005
4.49098 2.63083 1.35303 -0.225823 0.572963 -0.596858
2.26181 2.37725 0.13408 -0.051448 -0.311967 -0.606711
0.85316 0.78361 2.80188 -0.429241 0.043445 1.979320
2.97200 4.52745 4.05371 0.794291 -0.556193 -0.653005
4.56782 2.81357 4.12995 0.860752 -0.654183 -1.097510
2.50444 2.38769 2.71945 -1.785930 -0.194685 0.497509
0.60999 0.72507 0.07450 -1.040543 -0.250984 0.844685
2.96114 4.61629 6.60997 0.425698 -0.650531 0.691345
4.66214 2.91978 6.63328 -0.092725 0.357043 1.144750
2.44573 2.52520 5.41857 -1.517957 -1.301952 -0.708703
0.80059 1.31155 8.03894 0.160764 -1.707290 0.909512
2.89122 4.51840 9.39973 -0.057279 1.460133 2.011678
4.67053 2.96143 9.38680 -0.469332 -0.136056 -0.096201
2.60055 2.63263 8.04821 -1.320777 -1.719477 -0.188736
0.89288 5.25091 5.27239 -0.173532 -1.292906 -0.190097
2.78097 0.18870 1.40607 0.502446 -0.005537 0.121892
5.08107 7.49751 1.10378 -0.470967 0.503169 -0.022232
2.75885 6.74037 0.03663 -0.670810 -1.101534 -1.707299
1.03755 5.40178 2.64925 0.753303 1.222084 0.802741
2.84805 0.21695 4.11907 -0.399805 0.585724 -0.960934
5.25235 7.65100 3.84585 -0.048812 0.475519 -0.344727
3.05678 6.85818 2.59503 -1.789828 -0.585468 0.752982
0.83829 5.18943 0.11839 0.723451 0.228857 -0.611330
2.79861 0.28421 6.70175 0.321376 -0.220495 0.899964
5.02724 7.54432 6.45729 -0.179407 -0.800809 0.198982
2.86658 6.59279 5.32818 -1.008902 1.201080 -0.792693
1.14423 5.21616 8.03733 0.161329 0.887742 -0.354076
2.65601 0.23018 9.54188 0.372249 -0.424338 -2.584988
5.07984 7.71855 8.98516 1.105053 -0.673433 1.184298
2.85372 6.87884 7.97235 -1.575672 -1.101114 -0.197713
5.16221 0.72098 5.44420 0.277111 0.131273 -0.659807
7.53908 4.79577 1.13293 0.168012 -0.081092 -0.017719
9.17945 3.32682 1.39132 0.540496 -0.453616 -0.367887
6.64840 2.46374 0.06563 0.881698 -0.083436 0.440568
5.47888 0.76764 2.71746 0.126712 -0.214357 -0.436550
7.71569 5.07180 3.78416 1.485000 -1.386618 0.814357
9.18222 3.36650 4.01770 0.360080 -0.176897 -0.184511
6.84331 2.68991 2.77913 0.765671 1.120516 -2.132989
5.05141 0.79507 10.59894 -0.916077 -1.038956 -0.420977
7.66970 4.99938 6.50504 -0.178800 -0.467718 -0.193733
9.23302 3.50545 6.66523 1.425297 -0.394231 -0.803251
6.83686 2.61453 5.37708 -1.234422 -0.553758 -0.947288
5.48409 0.97752 8.00220 -0.049631 -2.272489 0.930340
7.76780 5.13642 9.22340 0.214836 0.211802 -0.559392
9.27697 3.48476 9.34317 -0.210978 -0.046405 0.017784
6.89711 2.84677 8.05146 0.754000 0.871032 -0.646470
5.22084 5.05131 5.32871 -1.075008 -0.650003 -0.554597
7.80011 8.97947 0.64910 -0.969094 -0.423382 -0.212992
0.81941 7.53795 1.23004 0.123946 -0.117385 2.599994
6.89566 6.83119 -0.09085 0.204410 -0.056723 -1.255116
5.88608 5.84677 2.54225 1.014697 0.191597 0.899142
7.47137 0.53720 4.27942 0.930330 -0.170385 -0.604594
0.88350 7.50337 4.06784 0.931673 -0.045831 -1.825667
7.66592 7.65664 2.68377 -0.335283 -0.992041 0.912723
5.12388 4.92224 0.04421 -0.096342 0.437639 -0.003045
7.45665 0.62368 6.68010 2.531969 -1.936104 0.836509
9.64304 7.63272 6.38139 -0.025914 1.663300 1.718495
7.05676 6.93097 5.28058 0.002899 -0.140261 -0.014945
6.03009 5.76871 7.78351 -0.422067 0.656548 2.893803
7.65488 0.74015 9.30498 -0.256834 -0.051879 0.292556
9.62255 7.66017 9.55046 -0.209272 -0.997796 -1.639343
7.51488 7.70374 8.10978 1.226281 2.134587 -1.330901
7.32041 8.04969 0.57830 0.286515 0.877247 -0.594574
1.77482 4.41985 8.07410 -1.443600 -0.073118 0.135402
7.91947 0.88429 2.13879 0.636093 -0.451018 0.801979
1.32499 8.48780 8.13109 -0.015484 0.001026 -0.836878
4.79501 4.38030 2.48616 1.377620 1.179961 0.573310
4.61682 4.96443 8.22920 -0.451457 -0.932865 -0.576660
6.82581 8.80630 2.58917 -0.035595 -0.253213 0.353515
6.77095 8.90831 7.99155 -0.804780 1.342763 -0.403206
-----------------------------------------------------------------------------------
total drift: 0.008555 0.001742 -0.016205
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.3193410975 eV
energy without entropy= -740.3578437745 energy(sigma->0) = -740.33217532
d Force =-0.2969211E-01[-0.126E+02, 0.126E+02] d Energy =-0.2520592E-01-0.449E-02
d Force =-0.1361089E+02[-0.114E+03, 0.871E+02] d Ewald =-0.7416424E+01-0.619E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 529008 0
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 824 -------------------------------------------
RANDOM_SEED = 569612804 529650 0
--------------------------------------- Ionic step 825 -------------------------------------------
RANDOM_SEED = 569612804 530292 0
--------------------------------------- Ionic step 826 -------------------------------------------
RANDOM_SEED = 569612804 530934 0
--------------------------------------- Ionic step 827 -------------------------------------------
RANDOM_SEED = 569612804 531576 0
--------------------------------------- Ionic step 828 -------------------------------------------
RANDOM_SEED = 569612804 532218 0
--------------------------------------- Ionic step 829 -------------------------------------------
RANDOM_SEED = 569612804 532860 0
--------------------------------------- Ionic step 830 -------------------------------------------
RANDOM_SEED = 569612804 533502 0
--------------------------------------- Ionic step 831 -------------------------------------------
RANDOM_SEED = 569612804 534144 0
--------------------------------------- Ionic step 832 -------------------------------------------
RANDOM_SEED = 569612804 534786 0
--------------------------------------- Ionic step 833 -------------------------------------------
--------------------------------------------
Iteration 833( 1) number of electron 520.0000018 magnetization
--------------------------------------------
Iteration 833( 2) number of electron 520.0000018 magnetization
--------------------------------------------
Iteration 833( 3) number of electron 520.0000018 magnetization
--------------------------------------------
Iteration 833( 4) number of electron 520.0000612 magnetization
--------------------------------------------
Iteration 833( 5) number of electron 520.0000610 magnetization
--------------------------------------------
Iteration 833( 6) number of electron 520.0000610 magnetization
--------------------------------------------
Iteration 833( 7) number of electron 520.0000611 magnetization
--------------------------------------------
Iteration 833( 8) number of electron 520.0000611 magnetization
--------------------------------------------
Iteration 833( 9) number of electron 520.0000611 magnetization
--------------------------------------------
Iteration 833( 10) number of electron 520.0000611 magnetization
--------------------------------------------
Iteration 833( 11) number of electron 520.0000611 magnetization
--------------------------------------------
Iteration 833( 12) number of electron 520.0000611 magnetization
--------------------------------------------
Iteration 833( 13) number of electron 520.0000611 magnetization
--------------------------------------------
Iteration 833( 14) number of electron 520.0000611 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -21.4333255 -20.2464360 -10.4060909 0.7256935 15.3034541 -0.3904315
in kB -39.7629519 -37.5610431 -19.3053053 1.3463014 28.3908584 -0.7243257
external PRESSURE = -32.2097668 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.43 kB
total pressure = -24.78 kB
Total+kin. -33.138 -30.813 -10.382 0.815 28.755 -1.399
energy-cutoff : 400.00
volume of cell : 863.62
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.89230 3.84165 0.05694 0.641016 -0.800056 0.118210
1.42906 1.55018 1.40330 1.141951 -0.429330 2.072221
3.81080 3.60495 2.79093 -0.786763 -0.333133 -1.836824
1.63391 1.66295 4.06387 -1.298645 -0.131296 0.388044
3.94885 3.88710 5.36426 0.105197 0.165664 0.645150
1.71592 1.79340 6.74057 -2.077313 -0.937634 0.864858
3.83597 3.73493 8.06422 -0.214316 0.314890 0.002529
1.65214 1.68865 9.42698 -1.434044 -0.453180 -2.032430
4.56558 8.64029 10.54532 -0.248246 -0.675377 -0.033002
2.04559 5.95739 1.37333 -1.233330 0.796787 0.576932
4.06678 8.13838 2.58872 -0.448656 -1.513009 -0.762155
1.82973 5.99230 4.04394 1.527920 0.112954 -1.184066
4.72315 8.62047 5.21790 -0.182020 0.387540 0.786026
1.93642 6.01886 6.63489 0.144809 -0.017386 -0.734836
3.94299 8.05926 7.83313 1.342605 1.093939 1.353703
1.92243 6.10059 9.46540 0.598164 -1.422820 0.062911
8.80159 4.47434 10.61501 0.861735 0.778090 0.318404
5.83693 1.51652 1.22756 -0.787364 1.173276 0.069418
8.11247 3.79561 2.57740 -0.060186 -0.617036 1.521766
6.06651 1.82396 4.16229 1.361183 -1.323886 -4.027877
8.79871 4.41767 5.27835 -0.533565 -0.039351 -1.518205
6.09643 1.73239 6.59201 -0.903103 -0.171736 2.661227
8.18669 3.99330 7.90419 0.884100 0.533727 0.502559
6.13338 2.00526 9.26220 0.346918 -1.152771 1.925974
9.31593 8.87226 -0.08992 -0.529929 -0.155913 0.308502
6.12528 5.87761 0.94996 -1.226531 0.052903 -0.222360
9.09121 8.67663 2.62948 -0.328323 0.174889 2.853793
6.74277 6.54733 3.69274 2.503453 1.607874 0.790058
9.44108 8.94544 5.36425 -0.091164 -0.677097 -1.724470
6.13472 6.05617 6.28058 0.081751 -1.379694 0.716954
8.94249 8.62462 7.97158 3.048161 -0.041303 -0.208401
6.69739 6.67443 9.03113 -1.075826 -1.283258 -2.176979
0.73625 0.77967 5.45073 1.288881 0.756199 0.576830
2.93048 4.46104 1.30947 0.969715 0.243459 1.430796
4.52682 2.68246 1.36613 -0.591305 0.128405 -1.062924
2.26685 2.30344 0.10797 0.037188 -0.551927 -0.765704
0.86319 0.82100 2.87278 -0.926449 -1.035294 -1.603836
3.03556 4.62573 4.01239 1.228160 -1.168813 0.602590
4.60518 2.70295 4.13084 -1.128044 1.523331 0.566917
2.45489 2.41508 2.80816 0.783705 0.891166 -1.453389
0.48968 0.70452 0.17338 1.604349 1.411988 -0.426135
3.01641 4.62784 6.65590 0.180132 -0.886609 0.461040
4.66285 2.91017 6.72584 -0.198327 -0.335838 -0.493949
2.36913 2.58956 5.31901 0.080504 -1.758116 1.601637
0.79889 1.26307 8.05334 0.141715 -0.650750 -0.255952
2.95521 4.54711 9.51503 -0.272339 0.283897 -0.877517
4.55834 2.81191 9.36611 1.537250 0.445345 1.424209
2.54155 2.55777 8.08860 0.856007 1.034189 -0.318510
0.99905 5.10839 5.31216 -0.563091 0.399056 -0.404058
2.72048 0.19888 1.38243 0.108819 0.250961 0.410555
4.97476 7.48520 1.16164 0.343258 0.499045 -0.352391
2.71830 6.78906 -0.05166 0.422132 -0.810002 1.548205
0.98705 5.44982 2.66084 1.394249 -0.602724 -0.450341
2.81264 0.23769 4.13821 1.033846 -0.635513 -0.196534
5.23510 7.64640 3.86572 -0.458960 0.282804 0.327300
2.98995 6.79772 2.65567 0.356186 0.670559 0.034135
0.97976 5.10974 0.05409 -1.800023 0.453452 0.281883
2.85146 0.33351 6.78495 0.841878 -1.386168 -0.575014
5.15005 7.52902 6.54084 -1.967652 0.916986 -0.709221
2.74765 6.71823 5.36770 -0.088188 0.406949 -0.846170
1.14710 5.26571 8.04768 -0.574365 0.409536 0.033819
3.41481 9.10338 9.24420 0.478857 1.092996 0.570053
5.09737 7.67002 9.12871 0.413076 -0.411399 0.105426
2.87267 6.81135 8.01638 -0.741447 -0.325439 -0.767110
5.18517 0.71331 5.52353 0.845178 0.327631 -1.344851
7.51604 4.68747 1.08688 0.645252 0.764278 0.526161
9.28324 3.25994 1.40601 -1.568893 1.647094 -0.501730
6.66633 2.46426 0.10121 -0.305633 -0.804921 -1.464242
5.48892 0.77511 2.79098 -0.085179 -0.125680 -1.040548
7.75358 4.97615 3.83550 -0.295186 1.213610 0.172241
9.20452 3.33754 3.97622 0.370895 -0.466375 0.850597
6.78941 2.74486 2.73733 0.855149 -0.333882 0.163045
5.04941 0.68986 10.60713 -0.170237 0.545963 0.904881
7.71764 4.95509 6.52245 -0.245662 -0.228558 -0.140706
0.32699 3.06530 6.64412 -0.124886 0.031871 0.634678
6.77762 2.60516 5.39644 0.591589 0.327170 0.534299
5.44389 0.92729 8.04063 1.561208 0.648727 0.102859
7.84633 5.19146 9.21882 0.169338 -0.653614 -0.578768
9.28219 3.46707 9.36783 -0.331053 -0.034428 0.066520
7.01670 2.84461 7.97525 -1.744961 -1.076108 0.680949
5.21757 4.99522 5.46658 0.505209 0.858177 -0.826710
7.82607 8.95205 0.75605 -0.686969 0.065566 -1.737403
0.91172 7.56367 1.38425 -0.273966 -0.234806 -1.930562
7.00643 6.93166 10.55873 0.259121 -0.174240 2.522058
5.97062 5.90251 2.52790 -1.029839 -1.765957 -1.697522
7.59403 0.54782 4.26325 -0.960509 0.525262 0.334355
0.87274 7.44606 3.93723 -0.084171 1.164136 1.829650
7.58609 7.69761 2.72009 0.150439 -0.461828 0.437988
5.10015 5.03624 0.01799 0.565118 -0.294447 0.303258
7.59083 0.49328 6.72123 -1.801164 1.874405 0.324985
9.59742 7.55027 6.51297 -0.113537 0.747382 -0.528229
7.12302 6.87004 5.24047 -0.412582 0.409479 0.257412
6.00395 5.79265 7.87575 0.658182 0.470730 -0.166562
7.68702 0.73215 9.33175 -0.964705 0.800531 0.530335
9.68312 7.73262 9.49478 -0.809017 -1.659644 0.864187
7.46153 7.83354 8.16688 0.037032 -0.473372 -0.417771
7.30603 8.18729 0.37561 -0.513210 -0.201887 -0.234421
1.36058 4.30615 8.06374 0.369731 -0.118891 0.211450
7.88181 0.88953 2.11134 0.787191 1.094270 0.613098
1.35701 8.37918 8.03761 -0.518321 0.603935 -0.921631
4.98502 4.40115 2.61843 -0.564082 0.034107 0.424889
4.69300 4.81552 8.31371 0.152481 -0.179163 -0.511828
6.90230 8.67593 2.58428 -0.131913 -0.396772 0.797005
6.80107 8.86530 8.11456 -0.711665 0.354210 -0.560612
-----------------------------------------------------------------------------------
total drift: -0.004871 0.002949 -0.022918
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.7556681371 eV
energy without entropy= -740.7673989608 energy(sigma->0) = -740.75957841
d Force = 0.3844935E+00[-0.105E+02, 0.113E+02] d Energy = 0.4363270E+00-0.518E-01
d Force =-0.8661822E+01[-0.877E+02, 0.704E+02] d Ewald = 0.1580826E+01-0.102E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 535428 0
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 834 -------------------------------------------
RANDOM_SEED = 569612804 536070 0
--------------------------------------- Ionic step 835 -------------------------------------------
RANDOM_SEED = 569612804 536712 0
--------------------------------------- Ionic step 836 -------------------------------------------
RANDOM_SEED = 569612804 537354 0
--------------------------------------- Ionic step 837 -------------------------------------------
RANDOM_SEED = 569612804 537996 0
--------------------------------------- Ionic step 838 -------------------------------------------
RANDOM_SEED = 569612804 538638 0
--------------------------------------- Ionic step 839 -------------------------------------------
RANDOM_SEED = 569612804 539280 0
--------------------------------------- Ionic step 840 -------------------------------------------
RANDOM_SEED = 569612804 539922 0
--------------------------------------- Ionic step 841 -------------------------------------------
RANDOM_SEED = 569612804 540564 0
--------------------------------------- Ionic step 842 -------------------------------------------
RANDOM_SEED = 569612804 541206 0
--------------------------------------- Ionic step 843 -------------------------------------------
--------------------------------------------
Iteration 843( 1) number of electron 520.0000611 magnetization
--------------------------------------------
Iteration 843( 2) number of electron 520.0000611 magnetization
--------------------------------------------
Iteration 843( 3) number of electron 520.0000611 magnetization
--------------------------------------------
Iteration 843( 4) number of electron 520.0000124 magnetization
--------------------------------------------
Iteration 843( 5) number of electron 520.0000125 magnetization
--------------------------------------------
Iteration 843( 6) number of electron 520.0000127 magnetization
--------------------------------------------
Iteration 843( 7) number of electron 520.0000126 magnetization
--------------------------------------------
Iteration 843( 8) number of electron 520.0000127 magnetization
--------------------------------------------
Iteration 843( 9) number of electron 520.0000126 magnetization
--------------------------------------------
Iteration 843( 10) number of electron 520.0000126 magnetization
--------------------------------------------
Iteration 843( 11) number of electron 520.0000126 magnetization
--------------------------------------------
Iteration 843( 12) number of electron 520.0000126 magnetization
--------------------------------------------
Iteration 843( 13) number of electron 520.0000126 magnetization
--------------------------------------------
Iteration 843( 14) number of electron 520.0000126 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -17.6711886 -10.7602590 -10.2646879 -3.1116542 11.4650426 0.4665413
in kB -32.8424365 -19.9982655 -19.0772317 -5.7831031 21.3081272 0.8670811
external PRESSURE = -23.9726446 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.81 kB
total pressure = -17.16 kB
Total+kin. -25.847 -12.719 -12.910 -7.045 21.777 0.911
energy-cutoff : 400.00
volume of cell : 862.07
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.02656 3.78196 0.06431 -1.008584 1.425250 0.131542
1.54988 1.56652 1.48031 0.537172 0.386098 -0.983007
3.80759 3.62733 2.68716 -0.503980 -1.083980 1.950522
1.60089 1.60790 4.13628 0.678793 0.440324 -0.951748
4.05869 3.91322 5.38547 0.106815 0.002953 0.653258
1.68558 1.71674 6.79566 0.303947 0.626236 -0.393269
3.88749 3.71784 8.10850 -0.083477 -0.096078 -0.992087
1.50063 1.70406 9.40875 1.769951 -0.084089 1.894295
4.51722 8.63939 10.56458 0.352833 0.288536 0.593105
2.03997 5.89129 1.43599 -0.393562 1.688641 -1.576052
4.04601 8.09145 2.61011 1.123607 -0.653370 -0.912099
1.91635 6.02168 4.02162 1.620975 -0.236366 0.634604
4.69898 8.59389 5.29143 2.074891 0.400662 -0.937370
1.92625 6.02720 6.60514 0.459734 0.055377 -0.272826
3.97351 8.07644 7.95527 0.327154 -0.447276 -1.614265
1.94503 5.99748 9.54167 0.210977 0.386796 -0.372555
8.77360 4.35762 -0.00679 -1.564661 0.960234 1.647542
5.80999 1.56123 1.22517 0.010739 -1.075331 -0.206063
8.15799 3.76618 2.71660 -1.015531 -0.216796 -1.821059
6.05919 1.76994 4.13864 0.200071 0.278535 -0.081422
8.83346 4.37017 5.30564 -1.558368 0.545373 -0.061314
6.12754 1.72407 6.73029 -0.891791 1.882981 -2.386249
8.28504 4.05814 7.95925 -1.784742 -0.599178 -1.080642
6.19056 2.07483 9.31160 0.589180 -2.919198 -0.180067
9.34055 8.81023 -0.00441 -1.170267 1.587944 -0.752156
6.09783 5.91516 1.00687 -0.069126 -0.623770 0.138104
9.07013 8.69327 2.71244 -0.113067 0.099542 0.085915
6.71685 6.61348 3.71079 0.076090 -0.571983 -0.089100
9.39302 8.95443 5.36686 -1.456204 0.207660 0.235775
6.20407 6.05412 6.31952 0.285883 -0.153715 -0.055386
8.94318 8.58501 7.96576 -0.886924 0.860630 1.340284
6.69011 6.65342 9.07939 0.466106 0.266615 0.276116
0.72282 0.79204 5.52113 0.330069 -0.468619 -0.440571
3.00749 4.43398 1.35307 0.378351 0.828217 0.061507
4.48626 2.67384 1.26180 0.221583 0.216588 1.539540
2.34229 2.19311 0.03590 -1.024370 1.027314 0.121533
0.80356 0.84463 2.83011 -0.023959 -0.552898 0.502850
3.15331 4.62474 4.04444 -0.950251 0.381292 0.278325
4.47590 2.75807 4.17197 2.323901 -0.805882 -0.534612
2.50298 2.39770 2.78660 -0.966870 0.076747 -0.694957
0.57546 0.73718 0.14493 -0.545420 -0.415679 -0.448356
3.04709 4.57506 6.71518 -0.283835 0.603283 -0.786466
4.66988 2.84954 6.72585 -0.359382 0.087623 0.039250
2.38969 2.41604 5.40821 -0.478310 -0.549192 0.153560
0.83387 1.14614 8.08752 -0.604205 -0.440861 -2.021764
3.01435 4.53133 9.54084 -0.203321 0.847845 -0.854469
4.63859 2.87603 9.52308 1.006079 -0.931599 -2.232528
2.55094 2.60247 8.09347 -0.596130 -0.663481 0.323464
0.99292 5.08059 5.33241 1.002053 1.747653 -0.771908
2.75573 0.24334 1.41284 -0.899604 -0.259724 0.993364
4.88792 7.50088 1.14501 1.154770 -1.528117 0.940925
2.70148 6.76224 0.01989 0.738097 -1.513248 0.911946
1.08128 5.45408 2.70193 -0.331876 -1.121355 0.374397
2.93595 0.19457 4.07489 -1.656192 0.616267 0.187568
5.25454 7.57312 3.90486 -0.864169 0.462474 0.068707
2.99531 6.77674 2.69118 -0.095345 0.538814 -0.107502
0.95520 5.05187 0.14910 0.092970 0.583110 -0.980321
2.98904 0.29621 6.69228 -2.381080 0.337989 2.565050
5.10745 7.50091 6.53210 -0.371593 -0.298677 0.181916
2.69784 6.80682 5.35123 0.268671 -0.749119 -0.207397
1.10390 5.33827 8.06115 0.984500 -2.943923 -0.020522
3.44743 9.12808 9.24467 0.224338 0.211952 0.226426
5.07262 7.63072 9.17476 0.967138 -0.523808 0.997559
2.83994 6.78317 7.94780 0.588229 1.287916 0.564600
5.21400 0.73285 5.47793 0.434774 -0.259980 -0.586053
7.53574 4.72369 1.17488 0.292277 0.754420 -0.594445
9.22546 3.34353 1.37128 1.137284 -1.113228 0.975610
6.60427 2.47674 0.07649 1.305794 0.757346 0.760298
5.49872 0.76074 2.76164 -1.093606 1.219862 -0.447903
7.76105 4.93731 3.86693 0.327656 0.644150 0.590264
0.29575 2.93781 3.99936 -0.163559 -1.116301 0.220561
6.91261 2.57879 2.67857 -0.000204 1.026790 1.086556
4.91071 0.61287 0.07364 -0.398135 0.463348 -0.642799
7.74817 4.92274 6.53441 -0.283083 0.027405 0.281367
0.38587 3.07437 6.70369 -0.241378 -0.462030 0.312344
6.78085 2.63504 5.42632 -0.349826 -0.961779 -0.884445
5.47742 0.93326 8.12190 -0.972503 1.815867 -0.041100
7.89138 5.24373 9.18066 0.069499 -0.689867 1.094346
9.19581 3.41508 9.34536 0.300755 0.339634 1.348905
6.92570 2.85065 7.92441 0.632659 1.111477 2.252051
5.27627 5.09551 5.43474 -0.444012 -0.713168 -0.547140
7.77825 9.02109 0.68410 -0.076882 -1.234687 -0.448989
0.82762 7.45209 1.28666 -0.510016 0.682711 2.188658
6.98973 6.91378 0.04154 -0.410032 -1.184320 -1.899160
5.92282 5.77528 2.56234 0.334005 0.880895 0.865296
7.48048 0.51406 4.27447 0.619666 0.743887 1.071053
0.94867 7.56423 3.98783 -0.575190 -0.022648 -0.353178
7.52159 7.74413 2.80027 1.860970 -1.348472 -0.647481
5.19077 5.04138 0.00534 -0.316509 -0.474292 0.011000
7.50841 0.67257 6.80978 1.347315 -1.360706 -0.980169
9.50176 7.60709 6.47836 0.092477 0.439371 -0.186004
7.19262 6.84341 5.25042 -0.450726 0.626672 0.363380
6.02183 5.83544 7.89142 0.161035 -0.216846 0.066769
7.58001 0.76162 9.38469 1.505869 -0.564094 -1.121893
9.70012 7.63271 9.62440 -1.167439 0.123615 -1.115859
7.40114 7.80736 8.14691 1.617600 -0.586723 -0.032092
7.29946 8.06972 0.46145 0.111942 1.397662 -0.077563
1.59763 4.40416 8.01682 -1.043031 1.190518 -0.027868
7.79832 0.88639 2.05349 1.604029 -0.299232 1.509951
1.32489 8.37884 7.95491 -0.229741 -0.085260 -0.006576
5.03720 4.30726 2.72897 -0.092448 -0.022021 -0.381794
4.94379 4.64914 8.12719 -0.705330 -0.312183 0.388992
6.92296 8.73917 2.65368 -0.749869 -0.269968 0.246827
6.69260 8.94639 8.00676 0.172566 -0.667484 0.646128
-----------------------------------------------------------------------------------
total drift: -0.005874 -0.001502 0.051284
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.9772911405 eV
energy without entropy= -741.0134449298 energy(sigma->0) = -740.98934240
d Force = 0.5641840E-01[-0.101E+02, 0.102E+02] d Energy = 0.2216230E+00-0.165E+00
d Force =-0.3039090E+01[-0.827E+02, 0.767E+02] d Ewald = 0.1624050E+02-0.193E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 541848 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 844 -------------------------------------------
RANDOM_SEED = 569612804 542490 0
--------------------------------------- Ionic step 845 -------------------------------------------
RANDOM_SEED = 569612804 543132 0
--------------------------------------- Ionic step 846 -------------------------------------------
RANDOM_SEED = 569612804 543774 0
--------------------------------------- Ionic step 847 -------------------------------------------
RANDOM_SEED = 569612804 544416 0
--------------------------------------- Ionic step 848 -------------------------------------------
RANDOM_SEED = 569612804 545058 0
--------------------------------------- Ionic step 849 -------------------------------------------
RANDOM_SEED = 569612804 545700 0
--------------------------------------- Ionic step 850 -------------------------------------------
RANDOM_SEED = 569612804 546342 0
--------------------------------------- Ionic step 851 -------------------------------------------
RANDOM_SEED = 569612804 546984 0
--------------------------------------- Ionic step 852 -------------------------------------------
RANDOM_SEED = 569612804 547626 0
--------------------------------------- Ionic step 853 -------------------------------------------
--------------------------------------------
Iteration 853( 1) number of electron 520.0000126 magnetization
--------------------------------------------
Iteration 853( 2) number of electron 520.0000126 magnetization
--------------------------------------------
Iteration 853( 3) number of electron 520.0000126 magnetization
--------------------------------------------
Iteration 853( 4) number of electron 520.0000318 magnetization
--------------------------------------------
Iteration 853( 5) number of electron 520.0000317 magnetization
--------------------------------------------
Iteration 853( 6) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 853( 7) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 853( 8) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 853( 9) number of electron 520.0000317 magnetization
--------------------------------------------
Iteration 853( 10) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 853( 11) number of electron 520.0000317 magnetization
--------------------------------------------
Iteration 853( 12) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 853( 13) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 853( 14) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 853( 15) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 853( 16) number of electron 520.0000316 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -15.4989283 -11.6947910 -4.3828739 1.5302855 11.9649161 -7.5740085
in kB -28.8861107 -21.7961540 -8.1685764 2.8520680 22.2995993 -14.1160501
external PRESSURE = -19.6169470 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.31 kB
total pressure = -12.30 kB
Total+kin. -19.944 -14.637 -2.333 2.632 22.406 -14.068
energy-cutoff : 400.00
volume of cell : 859.65
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.99693 3.79509 0.10372 -0.224901 0.268122 -0.806150
1.59771 1.59721 1.44388 -1.523875 -0.192483 1.272028
3.76810 3.56229 2.72812 -0.455893 0.387021 0.960448
1.62445 1.63748 4.11002 -0.196785 -0.663791 0.239136
4.07142 3.99298 5.38324 -1.019287 -1.626833 -0.648526
1.64511 1.69771 6.77549 0.146511 0.424134 -1.093555
3.91588 3.72646 8.03199 -0.940246 -0.080360 1.695833
1.54358 1.71558 9.39718 -0.208922 -0.610320 -0.287270
4.47008 8.58885 -0.00891 0.992638 -1.656061 -1.180844
2.02947 5.97588 1.46854 -1.802809 -0.415868 -0.051365
4.05402 8.04317 2.60055 1.359947 -0.517579 1.415192
2.02620 6.03014 4.02050 -1.675101 -0.346793 -0.864760
4.69681 8.64083 5.32633 1.145635 1.176457 -1.738938
1.87030 5.99631 6.56498 -0.277415 0.629519 -0.307349
4.00811 8.08615 7.95764 0.387884 -0.840673 1.783609
1.98029 5.99883 9.54827 0.709214 -0.284391 0.459822
8.72356 4.37435 0.08140 0.683379 -0.255620 1.040905
5.86895 1.56693 1.23573 0.441573 -0.406199 -0.943309
8.15823 3.79297 2.72550 0.219150 0.966646 0.980360
6.12667 1.79172 4.09740 -0.375736 -0.549685 0.409632
8.82925 4.35621 5.37804 -0.697714 1.896867 -1.285592
6.10696 1.75155 6.73880 -0.817891 -0.328670 -1.711037
8.22136 4.08625 8.00197 0.388412 -1.215057 0.164674
6.29050 2.05588 9.26128 -0.353729 -1.570402 3.978090
9.36291 8.82533 -0.01498 -1.129795 -0.954161 1.193707
6.12395 5.91286 1.01447 -0.955600 -0.302973 2.444598
9.07224 8.70218 2.84722 -0.154042 -0.783334 -0.424381
6.68192 6.58347 3.80717 1.405758 0.466356 -1.433363
9.29305 8.98849 5.41539 2.020116 -0.919421 -0.183264
6.18332 6.07278 6.32476 1.491994 0.671699 0.295850
8.93845 8.64971 8.02806 1.582836 -0.797061 -1.180327
6.70463 6.51422 9.16665 0.000672 2.108395 -0.760882
0.70607 0.81668 5.45745 0.313677 -0.529313 0.236410
2.97476 4.49528 1.42438 1.904110 -1.252411 -1.069720
4.56011 2.65361 1.38924 -0.571938 1.217879 -0.879343
2.36749 2.25918 0.09653 -0.653590 0.288059 -1.007179
0.88117 0.84651 2.83200 -0.753273 -0.432207 -1.127079
3.07786 4.64040 4.06996 1.549712 -1.889082 0.392830
4.59523 2.73019 4.15595 0.020392 1.015856 0.036245
2.45190 2.44997 2.75876 0.249035 0.004081 0.114647
0.52645 0.75446 0.08075 1.592780 0.229619 0.336961
2.97642 4.60311 6.60738 0.923877 -0.412642 0.400214
4.62450 2.81401 6.78217 0.745807 1.005454 -1.460294
2.46804 2.32980 5.44991 -0.521165 0.347169 -0.902239
0.76323 1.11355 7.98117 0.683058 0.848574 2.488836
3.08069 4.54110 9.45581 -0.870636 0.246141 1.212524
4.75544 2.84827 9.46756 -0.920945 1.632506 -0.109688
2.51983 2.61070 8.06872 -0.797750 -0.412258 0.876951
0.92643 5.22611 5.24644 0.110602 -1.036535 0.843107
2.79482 0.20191 1.47838 -0.921848 0.149312 -0.148348
4.90806 7.32084 1.18544 0.459564 1.507100 0.280005
2.79510 6.61766 0.15147 -0.635826 0.415105 -1.724133
1.12138 5.41067 2.75098 -0.114285 -0.093274 -0.225023
2.83189 0.19337 4.08933 0.209611 0.221414 0.633718
5.20713 7.60670 3.91531 -0.056950 -0.073603 0.256295
3.01577 6.77310 2.71732 -0.220089 0.324012 0.029801
0.99109 4.99754 0.17944 -0.332731 0.630576 -1.333469
2.87145 0.31847 6.85288 0.622782 -0.897909 -0.690126
5.06448 7.49478 6.50666 -0.836550 -0.019005 1.189293
2.70043 6.74006 5.32438 1.593442 0.986608 1.987733
1.12287 5.24921 8.03371 0.345556 -1.223484 0.008646
2.65427 0.18306 9.46559 -0.047056 0.464919 -0.572783
5.09908 7.58979 9.27558 0.239194 0.418764 -0.309405
2.88736 6.82276 8.13923 -0.632392 -0.130933 -1.512468
5.35277 0.66564 5.39945 -2.561602 -0.064398 1.557362
7.57054 4.80255 1.24608 0.136102 0.064707 0.225121
9.21144 3.28689 1.48275 0.685178 0.039225 -0.155660
6.81866 2.47711 0.09466 -1.590514 -0.898222 0.223994
5.51472 0.74910 2.72878 -0.244306 1.308176 0.175866
7.81430 4.99860 4.03615 -0.292856 -0.893966 -1.443303
9.29328 3.27264 4.14047 -0.403524 0.501854 -0.090169
6.99940 2.61432 2.78749 -1.169128 0.266365 0.386863
4.86898 0.67595 0.18032 0.744703 -0.258502 -0.979285
7.72859 4.94881 6.62680 -0.309050 0.271400 -0.826182
0.32622 3.06280 6.68174 0.452430 -0.147105 0.830646
6.76288 2.57054 5.44354 0.306539 1.188620 0.179530
5.48049 1.01141 8.17959 0.799413 0.091535 -1.092138
7.89936 5.17017 9.30321 -0.454817 0.205009 0.012600
9.15004 3.31392 9.55054 0.825420 1.104550 -1.120793
7.00752 2.93028 8.10066 0.181236 0.682647 -1.628885
5.29598 5.09373 5.41497 0.175587 -0.110961 -0.205074
7.82471 8.98739 0.75888 -0.357315 0.366083 -1.646966
0.78699 7.52082 1.42705 1.486641 -0.465863 -1.406079
6.99681 6.87528 -0.01438 0.000372 -0.395448 0.699744
5.91633 5.73481 2.63614 0.885589 0.657441 -0.267886
7.40036 0.51226 4.36895 1.145024 0.528264 -1.409138
1.03237 7.63925 3.96521 -1.256957 0.129289 0.963741
7.57192 7.67519 2.85249 0.296184 -0.797452 -0.021478
5.25461 4.97234 0.00101 -0.030822 -0.122473 0.385890
7.60311 0.71440 6.79080 -1.220998 0.130228 1.405196
9.43159 7.61889 6.47176 0.915599 0.480017 1.052317
7.19075 6.97256 5.33216 -1.619355 -0.821557 0.400303
6.06728 5.87103 7.90095 -0.469888 -1.029141 -0.535558
7.64643 0.74482 9.34074 0.466072 0.126236 0.710820
9.62896 7.50237 9.72506 -0.348513 1.263368 0.016430
7.39980 7.83706 8.19369 1.057967 -1.673428 0.596128
7.29962 8.27871 0.31206 -0.641206 -0.285663 -0.075365
1.48601 4.28814 7.98273 -0.080592 0.926515 0.107822
7.85132 0.80643 2.08407 0.849342 0.998809 1.564213
1.37435 8.24800 8.04978 -0.983065 -0.209250 -0.037459
4.90607 4.32665 2.61179 0.594574 0.675738 0.417345
4.69241 4.91019 8.17828 0.119050 -0.849286 -0.626580
6.87716 8.69299 2.67429 -0.019060 -0.530594 0.245757
6.85076 8.72178 8.28094 -0.906268 0.314984 -0.270383
-----------------------------------------------------------------------------------
total drift: 0.005343 -0.004269 0.005200
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.9051914219 eV
energy without entropy= -740.9300122478 energy(sigma->0) = -740.91346503
d Force = 0.4132131E-01[-0.992E+01, 0.100E+02] d Energy =-0.7209972E-01 0.113E+00
d Force = 0.4947607E+02[-0.459E+02, 0.145E+03] d Ewald = 0.7603549E+02-0.266E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 548268 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 854 -------------------------------------------
RANDOM_SEED = 569612804 548910 0
--------------------------------------- Ionic step 855 -------------------------------------------
RANDOM_SEED = 569612804 549552 0
--------------------------------------- Ionic step 856 -------------------------------------------
RANDOM_SEED = 569612804 550194 0
--------------------------------------- Ionic step 857 -------------------------------------------
RANDOM_SEED = 569612804 550836 0
--------------------------------------- Ionic step 858 -------------------------------------------
RANDOM_SEED = 569612804 551478 0
--------------------------------------- Ionic step 859 -------------------------------------------
RANDOM_SEED = 569612804 552120 0
--------------------------------------- Ionic step 860 -------------------------------------------
RANDOM_SEED = 569612804 552762 0
--------------------------------------- Ionic step 861 -------------------------------------------
RANDOM_SEED = 569612804 553404 0
--------------------------------------- Ionic step 862 -------------------------------------------
RANDOM_SEED = 569612804 554046 0
--------------------------------------- Ionic step 863 -------------------------------------------
--------------------------------------------
Iteration 863( 1) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 863( 2) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 863( 3) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 863( 4) number of electron 520.0000247 magnetization
--------------------------------------------
Iteration 863( 5) number of electron 520.0000248 magnetization
--------------------------------------------
Iteration 863( 6) number of electron 520.0000248 magnetization
--------------------------------------------
Iteration 863( 7) number of electron 520.0000248 magnetization
--------------------------------------------
Iteration 863( 8) number of electron 520.0000248 magnetization
--------------------------------------------
Iteration 863( 9) number of electron 520.0000248 magnetization
--------------------------------------------
Iteration 863( 10) number of electron 520.0000248 magnetization
--------------------------------------------
Iteration 863( 11) number of electron 520.0000248 magnetization
--------------------------------------------
Iteration 863( 12) number of electron 520.0000248 magnetization
--------------------------------------------
Iteration 863( 13) number of electron 520.0000248 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -5.8900621 -3.4993835 1.0932575 2.6925066 13.9318029 -9.5902581
in kB -11.0153823 -6.5444211 2.0445708 5.0354289 26.0547568 -17.9353558
external PRESSURE = -5.1717442 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.10 kB
total pressure = 1.93 kB
Total+kin. -3.459 -0.146 9.403 6.004 26.064 -18.374
energy-cutoff : 400.00
volume of cell : 856.70
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.97665 3.79719 0.08976 0.497831 0.439311 -0.450607
1.51035 1.59226 1.41493 0.976524 0.022847 0.490940
3.79129 3.59065 2.79229 -0.597372 -1.133034 -1.642941
1.59995 1.65687 4.14133 0.310804 -1.235885 -1.800735
4.07586 3.91421 5.31647 0.842583 0.071300 2.798441
1.67987 1.68802 6.77137 -0.262221 0.307463 -1.071061
3.79104 3.63913 8.05437 1.204982 1.168875 -0.292364
1.57792 1.59108 9.35789 -0.256921 1.181459 2.300106
4.54968 8.51633 -0.01188 -0.598480 -0.410215 0.269490
1.96563 5.96583 1.44919 -0.573852 -0.748785 -0.591353
4.08877 7.98663 2.65559 -1.049802 0.224242 0.408533
1.95357 5.99574 4.06672 0.899164 0.731830 0.474514
4.69488 8.67543 5.32674 -1.437017 -2.193582 0.002320
1.90922 6.02755 6.63632 1.253007 0.211076 -0.813967
4.08126 8.06496 8.01453 -0.818731 -0.667033 -0.959480
2.05057 6.03743 9.53056 -1.991783 -1.245257 -0.641459
8.66968 4.33068 0.06115 1.394162 1.465312 1.876560
5.85338 1.55350 1.18968 -1.939224 0.051595 1.134580
8.19974 3.82101 2.79081 -0.565542 -1.545125 -1.593129
6.13883 1.78497 4.11217 1.120399 1.428848 0.296306
8.77568 4.47157 5.36772 0.075171 -0.381998 0.620424
5.95378 1.71985 6.68103 1.689611 0.720301 0.033482
8.27151 4.02175 8.02996 -0.694782 -0.785500 0.034349
6.39896 2.00289 9.39111 -1.303533 -0.302777 -1.117888
9.32241 8.79284 0.01967 1.078682 1.430242 1.424534
6.06148 5.85390 1.14316 0.683972 0.047493 -3.195336
9.08405 8.64391 2.87537 -0.596728 1.591086 -1.451383
6.72662 6.54539 3.78370 0.399245 0.847888 0.532196
9.33364 8.99982 5.49644 -0.476353 0.077420 0.700470
6.27036 6.03125 6.37328 -1.521832 -0.159709 -0.465231
8.98156 8.60293 8.10533 0.451802 0.419683 -0.521377
6.70960 6.52799 9.19119 0.090406 0.331124 0.975002
0.73137 0.82942 5.55706 -0.014196 -0.478735 -1.100424
3.12606 4.52945 1.34873 -1.104871 -0.012505 0.997365
4.59643 2.73944 1.42626 -0.152575 -0.425338 -1.471811
2.36827 2.29247 10.69626 0.714857 1.064817 0.893743
0.90724 0.81707 2.79310 -1.552852 -0.421234 0.996820
3.13847 4.52859 4.09124 -1.680009 1.323323 -0.322809
4.55746 2.68841 4.17693 1.523819 -0.444792 -0.737369
2.42363 2.42682 2.75974 0.938541 1.043249 -0.224138
0.62024 0.76725 0.10291 -1.423917 -2.074527 -0.427008
2.97563 4.51272 6.55853 -0.363882 0.519501 0.453716
4.65122 2.83574 6.65674 -1.031588 0.228240 0.858115
2.52579 2.32772 5.37921 -1.617531 -0.070257 0.985671
0.79150 1.11688 8.02616 -0.784755 -0.980276 -0.361493
3.01211 4.55069 9.39280 -0.433852 0.557688 1.401002
4.66926 2.98552 9.47854 1.324455 -1.251415 -0.461792
2.41206 2.53707 8.09224 2.691338 1.132406 0.259459
0.86747 5.31574 5.36744 1.005927 -0.686941 -1.519968
2.80109 0.17406 1.44043 -0.160918 -0.365176 0.330163
4.95888 7.33580 1.26371 -0.176791 1.194010 -0.571154
2.74703 6.59826 0.09998 1.333027 1.452390 0.177195
1.11917 5.33083 2.77362 -0.034835 0.123495 -0.466973
2.75836 0.15677 4.12945 1.040946 0.062238 0.067518
5.19095 7.56827 3.94266 0.234932 0.766593 0.109430
2.96700 6.72645 2.74262 0.131863 0.599826 0.035049
0.96489 5.03915 0.08994 -0.435928 -0.419397 0.615291
2.89139 0.33107 6.78600 -0.051493 -0.063630 1.082877
4.94379 7.46525 6.61594 1.112059 -0.059163 -0.440175
2.77093 6.78278 5.37961 -0.832433 -1.152857 0.414093
1.12403 5.25338 7.97819 0.388750 -0.897823 1.531990
3.48436 9.09076 9.38966 1.508674 -0.976042 -1.065849
5.17803 7.50577 9.21242 -0.940082 1.693885 1.912211
2.85485 6.82821 8.15052 0.110020 0.185202 -1.262522
5.28662 0.55200 5.47857 0.608285 2.128275 -0.055953
7.51596 4.72160 1.29134 0.897402 0.199662 -0.013767
9.22926 3.28518 1.51547 0.107995 0.406593 -0.030007
6.80404 2.39918 0.24975 0.608447 1.649534 -2.803580
5.48992 0.82323 2.63985 -0.383574 -0.986963 2.543907
7.86037 5.01795 3.89153 -0.694251 1.231325 1.727763
9.26047 3.28545 4.22335 -0.295359 0.668851 -0.304106
6.99003 2.65570 2.88119 -0.421030 0.631091 0.101309
4.84326 0.76525 0.09831 0.852179 -1.034632 -1.012066
7.71842 5.05097 6.61383 1.527985 -2.065951 -0.445187
0.39701 3.09278 6.71349 -1.071230 0.745513 -0.575769
6.74423 2.62866 5.48924 -0.610554 -1.008732 -0.644686
5.49396 1.07207 8.17283 0.016752 -1.182076 0.779676
7.90198 5.14615 9.31690 -0.482109 0.337206 0.324959
9.22209 3.34612 9.56634 -0.469977 0.171814 -1.578228
6.95734 2.92348 8.09176 1.077328 1.214337 0.509059
5.34204 5.11420 5.38348 -0.453020 -0.750863 -0.151377
7.81993 9.02908 0.73921 0.115272 1.434605 -0.457047
0.93916 7.53997 1.39941 -0.556366 -0.617454 0.495871
6.91847 6.85012 0.12189 0.525099 -0.502586 -1.574444
5.85322 5.77626 2.65420 0.911556 -0.015674 3.354015
7.52196 0.62496 4.32019 -0.505383 0.249450 0.255007
0.94602 7.60145 4.07865 0.114849 -0.896439 0.027180
7.62226 7.63554 2.91117 0.259016 -0.180307 -0.630042
5.29672 4.94741 0.05454 -1.117472 -0.421076 -0.373101
7.51969 0.70585 6.87819 0.096446 -0.622363 -0.706762
9.48282 7.69666 6.67202 1.247575 -0.182931 -0.624458
7.11356 6.98520 5.34839 -0.066644 -0.295080 -0.596352
6.10346 5.77748 7.92306 -0.602584 -0.260642 1.218743
7.71726 0.81763 9.38543 -0.307370 -0.172413 0.301077
9.49531 7.50580 9.83975 0.273508 -0.284595 -1.092441
7.42857 7.79566 8.28319 0.684951 0.391724 0.190298
7.34812 8.25516 0.54253 -2.266948 -3.412054 -0.960394
1.63277 4.37904 8.14800 -0.880216 0.710562 -0.528587
7.87381 0.85634 2.02637 1.379935 -0.405718 2.692796
1.37613 8.19395 8.31418 -0.327252 0.340079 -0.354711
4.96100 4.32454 2.71564 0.326133 0.337589 0.566822
4.62413 4.79215 7.93426 0.170354 -0.521537 0.133596
6.64054 8.77046 2.66475 0.696982 0.025543 0.031643
6.85545 8.74230 8.24601 -0.555388 -0.189077 -0.203266
-----------------------------------------------------------------------------------
total drift: -0.017805 -0.008157 -0.010449
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.4779787925 eV
energy without entropy= -740.5149999577 energy(sigma->0) = -740.49031918
d Force =-0.4158767E+00[-0.103E+02, 0.945E+01] d Energy =-0.4272126E+00 0.113E-01
d Force =-0.2994438E+01[-0.745E+02, 0.685E+02] d Ewald = 0.2999235E+02-0.330E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 554688 0
maximum distance moved by ions : 0.17E-01
--------------------------------------- Ionic step 864 -------------------------------------------
RANDOM_SEED = 569612804 555330 0
--------------------------------------- Ionic step 865 -------------------------------------------
RANDOM_SEED = 569612804 555972 0
--------------------------------------- Ionic step 866 -------------------------------------------
RANDOM_SEED = 569612804 556614 0
--------------------------------------- Ionic step 867 -------------------------------------------
RANDOM_SEED = 569612804 557256 0
--------------------------------------- Ionic step 868 -------------------------------------------
RANDOM_SEED = 569612804 557898 0
--------------------------------------- Ionic step 869 -------------------------------------------
RANDOM_SEED = 569612804 558540 0
--------------------------------------- Ionic step 870 -------------------------------------------
RANDOM_SEED = 569612804 559182 0
--------------------------------------- Ionic step 871 -------------------------------------------
RANDOM_SEED = 569612804 559824 0
--------------------------------------- Ionic step 872 -------------------------------------------
RANDOM_SEED = 569612804 560466 0
--------------------------------------- Ionic step 873 -------------------------------------------
RANDOM_SEED = 569612804 561108 0
--------------------------------------- Ionic step 874 -------------------------------------------
RANDOM_SEED = 569612804 561750 0
--------------------------------------- Ionic step 875 -------------------------------------------
RANDOM_SEED = 569612804 562392 0
--------------------------------------- Ionic step 876 -------------------------------------------
RANDOM_SEED = 569612804 563034 0
--------------------------------------- Ionic step 877 -------------------------------------------
RANDOM_SEED = 569612804 563676 0
--------------------------------------- Ionic step 878 -------------------------------------------
--------------------------------------------
Iteration 878( 1) number of electron 520.0000248 magnetization
--------------------------------------------
Iteration 878( 2) number of electron 520.0000248 magnetization
--------------------------------------------
Iteration 878( 3) number of electron 520.0000248 magnetization
--------------------------------------------
Iteration 878( 4) number of electron 520.0000313 magnetization
--------------------------------------------
Iteration 878( 5) number of electron 520.0000314 magnetization
--------------------------------------------
Iteration 878( 6) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 878( 7) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 878( 8) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 878( 9) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 878( 10) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 878( 11) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 878( 12) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 878( 13) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 878( 14) number of electron 520.0000316 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 3.4514620 1.8003757 1.8313814 -0.0258940 9.5181774 -10.6326248
in kB 6.4849987 3.3827503 3.4410074 -0.0486527 17.8838323 -19.9777827
external PRESSURE = 4.4362521 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.99 kB
total pressure = 11.42 kB
Total+kin. 13.010 10.180 11.074 -0.097 19.024 -19.527
energy-cutoff : 400.00
volume of cell : 852.71
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.99215 3.84321 0.03048 -0.604396 -0.742579 0.671987
1.56569 1.56295 1.45940 1.376208 0.199467 -1.234602
3.79036 3.55831 2.78434 1.878081 1.537906 -0.981088
1.60438 1.64857 4.09794 1.061767 -0.918798 0.506371
4.04023 3.84787 5.43778 0.261869 -0.565459 -0.965405
1.65333 1.68467 6.72229 0.230364 0.277104 1.050945
3.84291 3.71125 8.06039 -1.023704 -2.126955 0.848331
1.57434 1.60475 9.38530 0.784237 1.210200 -0.282943
4.56387 8.49961 0.00295 -1.644987 -0.193075 -0.312800
1.99675 5.92256 1.40868 0.117970 0.604165 0.404932
4.08504 7.98449 2.71571 -0.277236 0.656579 -0.975983
1.97678 5.85911 4.04357 0.267775 1.241879 0.275152
4.60397 8.50720 5.35532 1.279432 0.464093 -0.791144
1.99146 5.97129 6.63429 -0.751253 1.986205 -0.890823
4.03393 8.01754 7.97613 -0.152986 -0.587157 0.808578
1.92053 6.02297 9.55270 0.780985 0.281156 -0.916337
8.76329 4.36207 0.19879 0.270585 -0.510407 -3.357630
5.82554 1.53403 1.21491 -0.458208 -1.094901 -0.998732
8.21888 3.84067 2.77383 -0.799277 0.803448 -0.096958
6.12630 1.95774 4.06731 1.398950 -2.157225 0.578446
8.77492 4.39084 5.36946 -0.836325 1.413992 1.700053
5.91984 1.64849 6.61790 0.755882 -0.619822 0.258176
8.25993 3.95772 8.06842 0.162870 0.902652 0.851349
6.31533 1.99942 9.30589 0.229441 0.331253 2.183167
9.32640 8.75560 0.10228 -1.469389 0.288459 -1.096087
6.07452 5.80094 1.12158 1.150705 1.696749 -1.082074
9.14402 8.65062 2.86320 -2.382207 -0.501712 -0.452934
6.88937 6.51644 3.83341 -0.111951 1.776497 -1.958522
9.30651 8.98662 5.41936 -1.010899 -0.761744 2.424131
6.18914 5.95972 6.42713 0.086969 -0.136962 -1.260084
8.96729 8.61742 8.08044 2.704793 0.555805 -0.627611
6.71725 6.63191 9.22348 -0.038758 -2.206749 -0.068312
0.73461 0.79028 5.47898 0.694773 0.971734 -0.741667
3.12299 4.58869 1.42527 0.055894 -1.377568 -0.557327
4.70553 2.78226 1.27863 -2.509030 0.112637 1.335485
2.40565 2.27134 0.07462 -1.254605 -0.557447 -0.189386
0.88389 0.77014 2.85788 0.038898 0.831270 -0.777830
3.04519 4.48918 4.13041 1.152487 -0.858716 -0.358764
4.61457 2.61725 4.14338 -1.690579 1.710331 0.300033
2.51395 2.48740 2.75699 -2.229246 -2.153242 -0.007649
0.63479 0.68192 0.10206 0.443576 0.837555 0.298566
2.96395 4.50198 6.64335 -0.041548 0.396164 -0.094253
4.58616 2.72211 6.68039 -0.410627 2.131093 0.686235
2.47229 2.35907 5.38578 -1.038289 -0.052014 -0.111382
0.78348 1.07810 7.97604 0.690612 1.674177 0.797052
2.92100 4.48961 9.46490 0.983837 0.831605 0.314094
4.73867 2.98181 9.42285 0.000258 -0.040500 -0.322252
2.57653 2.49507 8.02926 -0.571864 -0.065852 0.654214
0.92765 5.19049 5.28681 1.157615 0.165732 0.290013
2.77638 0.26115 1.41776 0.492472 -1.594963 1.184873
5.03081 7.43223 1.27578 -0.414427 -0.032276 0.117699
2.80500 6.67856 0.07986 -0.656456 -0.489038 -0.429877
1.07309 5.33740 2.72183 0.648961 0.201156 -0.274795
2.75430 0.16778 4.18262 -0.216022 0.557000 -0.965770
5.20303 7.65009 3.89572 0.740217 -0.751493 1.175546
2.96830 6.74668 2.76916 -0.759313 0.148008 -0.665423
0.98021 5.09981 0.15158 0.114901 0.213175 0.399577
2.91213 0.25030 6.82440 -0.786473 0.097198 -0.499135
4.95809 7.33786 6.55330 -0.043866 -0.433837 1.390358
2.81740 6.66886 5.28106 -0.461063 -0.493137 1.481364
1.10040 5.29301 8.06821 0.913762 -2.091692 -0.712597
3.53875 9.08809 9.30449 0.405566 -0.164043 0.566332
5.18147 7.56188 9.31415 -0.267425 0.351520 -0.305852
2.83656 6.80266 8.09778 0.612779 -0.238168 -0.841706
5.14943 0.57176 5.55498 0.331754 0.459793 -0.094947
7.63079 4.72769 1.33936 -0.729499 0.265471 0.728915
0.33772 2.90959 1.41013 -0.245290 -0.696760 0.559246
6.69721 2.47917 0.17551 1.168060 -0.539296 -0.984898
5.47982 0.76139 2.74758 -0.000899 2.565859 -0.155941
7.88587 5.09630 3.98549 -0.377238 -0.405007 0.305763
9.19690 3.34176 4.14647 1.377030 -1.863453 -0.496388
6.87861 2.90450 2.96371 0.822035 -0.350741 -1.462866
4.99358 0.72772 10.72474 0.428814 0.816997 -0.235008
7.76915 4.95583 6.68243 -1.383491 0.746469 -1.060781
0.33164 3.07385 6.62818 1.090427 -1.214538 0.603852
6.73143 2.58957 5.47811 -0.208249 -0.025240 0.645555
5.52838 1.03444 8.19225 -0.102687 -1.189920 -0.963177
7.89107 5.05027 9.41066 -0.338324 0.586698 -0.429433
0.40092 3.05068 9.36288 -0.278650 -0.885929 0.792493
6.95919 2.98871 8.14977 0.094951 -0.616301 -0.530855
5.34783 4.94636 5.38442 -0.163581 0.375369 1.171329
7.74462 8.88093 0.77758 2.018114 2.687070 1.019378
0.83983 7.43004 1.31007 0.743129 0.275066 2.463251
7.08881 6.71596 0.08934 -1.462213 -0.044812 0.923524
5.98821 5.79671 2.67853 0.035745 -0.312425 1.506261
7.44494 0.64066 4.26791 0.074452 0.704387 0.268743
0.81256 7.54430 4.14223 1.439584 -1.449831 -2.665394
7.63698 7.63239 2.79791 0.584870 -0.609226 1.638758
5.17475 5.02994 0.04866 0.367419 0.045397 -0.029010
7.53095 0.64762 6.78276 -0.838886 -0.146446 0.609037
9.61145 7.64560 6.61001 -0.200305 0.222385 0.116907
7.02255 7.00969 5.37385 0.155054 -1.495210 1.125679
6.04434 5.80293 8.02495 0.683758 0.197645 -0.227383
7.73565 0.81077 9.43033 -0.645477 0.337811 -0.589746
9.57195 7.56026 9.70489 0.073297 -0.562569 1.183915
7.51986 7.84029 8.41871 -1.269161 -0.796912 -0.890121
7.20409 8.26024 0.31243 -1.168743 -1.669729 -0.587911
1.49484 4.32644 8.05102 -0.797272 1.395934 0.323974
8.01870 0.97525 2.23793 -0.348320 -0.180444 -0.840565
1.37735 8.23387 8.19283 -0.071190 0.214616 -0.391997
5.03467 4.29096 2.72987 -0.974905 -0.040311 0.592501
4.62266 4.83106 7.97846 0.789356 0.510485 -0.037948
6.73451 8.75742 2.88444 0.748698 -0.746541 -0.717699
6.86696 8.71339 8.35548 -0.450874 0.492422 -0.504893
-----------------------------------------------------------------------------------
total drift: 0.004374 -0.001335 0.029449
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.2569545076 eV
energy without entropy= -741.2687698701 energy(sigma->0) = -741.26089296
d Force = 0.6779476E+00[-0.103E+02, 0.117E+02] d Energy = 0.7789757E+00-0.101E+00
d Force = 0.2459837E+02[-0.527E+02, 0.102E+03] d Ewald = 0.6805621E+02-0.435E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 564318 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 879 -------------------------------------------
RANDOM_SEED = 569612804 564960 0
--------------------------------------- Ionic step 880 -------------------------------------------
RANDOM_SEED = 569612804 565602 0
--------------------------------------- Ionic step 881 -------------------------------------------
RANDOM_SEED = 569612804 566244 0
--------------------------------------- Ionic step 882 -------------------------------------------
RANDOM_SEED = 569612804 566886 0
--------------------------------------- Ionic step 883 -------------------------------------------
RANDOM_SEED = 569612804 567528 0
--------------------------------------- Ionic step 884 -------------------------------------------
RANDOM_SEED = 569612804 568170 0
--------------------------------------- Ionic step 885 -------------------------------------------
RANDOM_SEED = 569612804 568812 0
--------------------------------------- Ionic step 886 -------------------------------------------
RANDOM_SEED = 569612804 569454 0
--------------------------------------- Ionic step 887 -------------------------------------------
RANDOM_SEED = 569612804 570096 0
--------------------------------------- Ionic step 888 -------------------------------------------
--------------------------------------------
Iteration 888( 1) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 888( 2) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 888( 3) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 888( 4) number of electron 520.0000563 magnetization
--------------------------------------------
Iteration 888( 5) number of electron 520.0000563 magnetization
--------------------------------------------
Iteration 888( 6) number of electron 520.0000565 magnetization
--------------------------------------------
Iteration 888( 7) number of electron 520.0000566 magnetization
--------------------------------------------
Iteration 888( 8) number of electron 520.0000565 magnetization
--------------------------------------------
Iteration 888( 9) number of electron 520.0000565 magnetization
--------------------------------------------
Iteration 888( 10) number of electron 520.0000565 magnetization
--------------------------------------------
Iteration 888( 11) number of electron 520.0000565 magnetization
--------------------------------------------
Iteration 888( 12) number of electron 520.0000565 magnetization
--------------------------------------------
Iteration 888( 13) number of electron 520.0000565 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 6.5896602 17.9247390 16.7583699 3.0188303 7.6933262 -7.6173993
in kB 12.3957740 33.7181294 31.5240787 5.6787052 14.4718742 -14.3290486
external PRESSURE = 25.8793273 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.69 kB
total pressure = 32.57 kB
Total+kin. 18.527 39.713 39.462 5.611 15.598 -14.720
energy-cutoff : 400.00
volume of cell : 851.73
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.97242 3.81012 0.10192 -0.798734 0.687591 -0.741627
1.60641 1.50978 1.49397 -1.152861 0.810156 -0.986150
3.86858 3.56624 2.75917 -2.719058 -1.414902 0.067333
1.68443 1.54520 4.10283 -1.946864 1.266966 0.208014
4.00611 3.79050 5.46929 -0.951538 -0.081897 -0.867839
1.60620 1.67009 6.72146 0.139963 0.396103 1.454959
3.84403 3.61019 8.06817 -0.781295 0.109016 1.677261
1.63681 1.69210 9.38738 0.014510 0.744869 1.526533
4.54350 8.62765 10.63819 0.204605 -1.658274 1.387612
1.98199 5.93252 1.40396 -0.881616 -0.476568 0.891670
4.01573 7.97889 2.71368 2.122909 -0.732356 -0.055985
2.05225 5.80675 4.00935 -0.142362 0.614256 0.525933
4.61877 8.48479 5.32450 0.203386 0.788995 1.389263
1.96399 5.96981 6.57193 0.343665 0.214092 1.841020
4.04559 7.99226 8.04484 -1.717189 -0.357310 -2.277433
1.89912 6.03026 9.58589 2.101534 -1.368831 -1.310191
8.71803 4.27477 0.16015 0.301370 0.885903 -0.433699
5.77919 1.48408 1.15680 0.411697 1.091313 0.205453
8.21783 3.93642 2.79373 0.897435 -0.139395 0.225801
6.21434 1.95709 4.07998 -0.037316 -0.115723 -0.723457
8.83230 4.41531 5.40540 -1.093860 -1.604875 0.800969
5.91856 1.60187 6.57711 0.824790 1.381742 2.309278
8.24167 3.93852 8.10436 -0.446761 -1.240903 -1.273910
6.23063 1.92753 9.36966 1.472892 1.132394 -1.037152
9.25141 8.80263 0.05494 2.554806 0.925707 -0.445137
6.09750 5.87836 1.10554 -0.672209 -0.703032 2.211557
9.13659 8.73667 2.86307 -0.128871 0.840810 0.932309
6.87704 6.54864 3.82602 -0.051155 -0.121834 2.959044
9.30512 8.88216 5.48827 -0.064274 0.226945 -1.122943
6.07127 5.95537 6.39659 0.806871 -0.311272 0.776783
9.02668 8.59413 8.06540 0.370924 -0.362036 0.921223
6.70876 6.62460 9.18350 1.431858 0.515923 1.364872
0.75412 0.76417 5.43696 0.250191 0.244714 0.230599
3.03721 4.50574 1.47403 -0.448045 -0.330134 -1.353943
4.48277 2.74220 1.30821 1.908027 -1.982452 1.093234
2.43786 2.19482 0.11127 -0.286907 -0.046320 0.007767
0.74185 0.75832 2.82540 0.951739 -0.013315 0.460074
3.07307 4.36297 4.04968 -0.606924 2.026546 1.415120
4.58519 2.70137 4.19122 1.435954 -0.515651 -0.982822
2.40531 2.33720 2.80320 1.786954 0.421019 -1.711594
0.67239 0.76014 0.15927 -1.514521 -1.699708 -0.574920
2.99242 4.57717 6.69331 0.449554 -1.267578 -0.352048
4.56499 2.78643 6.77353 1.102514 -0.899494 -0.942765
2.45073 2.45244 5.39658 -0.902953 -2.121088 0.601386
0.78074 1.18682 8.11633 -0.017912 -0.613392 -2.196870
2.97898 4.41584 9.56127 0.081418 0.958478 -0.405850
4.82499 2.95364 9.44963 -0.602132 -0.603228 0.404115
2.57759 2.44265 8.04517 0.535793 0.794936 1.048451
0.99211 5.17396 5.29885 0.942852 0.417898 0.447137
3.54090 9.02390 1.47015 0.124616 1.132262 -1.526780
5.02401 7.44689 1.27929 0.536605 -0.120246 0.055161
2.80848 6.69164 0.09891 -0.893817 -0.806514 -0.024577
1.04664 5.36509 2.74450 0.802521 -0.175052 -0.637196
2.78443 0.19210 4.06860 0.350730 -0.425467 0.748668
5.19322 7.60179 4.00423 0.131964 -0.746384 -1.442278
3.00887 6.68251 2.74092 -0.716239 0.083909 0.228283
0.90214 5.11368 0.14383 0.959461 0.035588 0.546405
2.80570 0.20966 6.76052 -0.253965 0.087463 0.393422
4.91950 7.35850 6.57551 0.452863 -0.446416 0.804492
2.83172 6.59748 5.32715 0.478724 0.493325 -1.498625
1.19169 5.17865 8.13727 -0.990331 1.103094 -0.927301
2.74304 0.20871 9.39484 -0.880596 0.504052 -0.238989
5.07314 7.58162 9.29206 2.495158 -0.713572 1.349153
2.94236 6.70180 8.10799 -0.881859 0.718524 -0.189628
5.11794 0.60002 5.57720 -0.494881 -0.631743 -1.075943
7.63260 4.84858 1.37403 -0.130774 -0.485194 -0.565758
9.23388 3.34471 1.51115 0.873799 -1.428701 0.738548
6.79576 2.38605 0.16365 -1.018309 -0.054504 1.062012
5.54953 0.87406 2.69006 0.046514 -0.532272 0.615149
7.82494 5.01861 4.11599 0.274652 0.631142 -1.015194
0.42035 2.97194 4.01303 -1.802975 0.206337 0.708206
6.94656 2.93480 2.97013 -0.451121 -0.506919 -0.509477
5.02794 0.74483 10.62322 -1.074366 -0.009596 0.087392
7.70809 4.85562 6.62902 0.145445 -0.073717 0.785310
0.37191 3.00935 6.73057 0.443352 0.468843 -0.927431
6.71783 2.54482 5.53158 -0.346870 1.218357 0.169960
5.46433 0.95093 8.12774 0.041358 -1.052215 0.059543
7.84256 4.93055 9.40088 -0.884420 1.542934 0.515872
0.40159 2.98295 9.46794 -0.303221 0.225789 -0.150604
7.03727 2.77162 8.08370 -0.675825 0.510965 0.804304
5.27828 4.87823 5.53616 -0.612129 0.130749 -0.687255
7.76257 8.91456 0.73583 0.152455 0.121957 0.355013
0.80746 7.47917 1.44569 0.523597 0.522276 -1.181049
7.03737 6.70391 0.09236 0.232242 1.487080 -1.390419
6.08267 5.76192 2.72234 -1.434082 0.130140 -0.878225
7.43837 0.76348 4.37381 1.671050 -2.618675 -0.613018
0.81296 7.45636 4.07504 -0.073621 1.535055 0.019776
7.65187 7.64222 2.93683 0.010806 2.380971 -0.960913
5.15332 5.02626 0.13736 0.199279 -0.417856 -0.111943
7.54759 0.58876 6.82256 -0.299297 -0.427869 -0.587824
0.73627 7.22978 6.48800 -0.787673 0.443101 1.052345
7.04635 6.86500 5.47330 0.237318 0.738820 -1.935294
6.10066 5.91421 7.98926 -1.754635 -2.699707 -1.668275
7.69968 0.82666 9.34311 0.124676 -1.616602 0.872831
9.63260 7.50634 9.77781 -1.763336 2.299715 0.211887
7.55117 7.69919 8.28300 0.948399 0.979240 0.207498
7.49876 7.96616 0.63712 -1.397385 -0.882616 -0.063710
1.68259 4.33783 8.14075 -0.178870 -0.588291 0.044499
7.78786 1.06103 2.29983 0.158094 -0.868534 -0.473943
1.46751 8.32725 8.25479 -0.831634 -0.482203 -0.666263
4.83384 4.47629 2.69459 2.112156 1.124184 0.186665
4.71090 4.64442 8.13986 1.083235 1.541954 -0.269930
6.91743 8.65437 2.73366 -0.016973 -0.080956 0.344019
6.76424 8.92100 8.19762 -0.342333 -0.232290 -0.324391
-----------------------------------------------------------------------------------
total drift: 0.002382 -0.011481 0.012617
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.9273112573 eV
energy without entropy= -740.9392792703 energy(sigma->0) = -740.93130059
d Force =-0.5209921E+00[-0.116E+02, 0.105E+02] d Energy =-0.3296433E+00-0.191E+00
d Force =-0.1024775E+03[-0.176E+03,-0.290E+02] d Ewald =-0.9179790E+02-0.107E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 570738 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 889 -------------------------------------------
RANDOM_SEED = 569612804 571380 0
--------------------------------------- Ionic step 890 -------------------------------------------
RANDOM_SEED = 569612804 572022 0
--------------------------------------- Ionic step 891 -------------------------------------------
RANDOM_SEED = 569612804 572664 0
--------------------------------------- Ionic step 892 -------------------------------------------
RANDOM_SEED = 569612804 573306 0
--------------------------------------- Ionic step 893 -------------------------------------------
RANDOM_SEED = 569612804 573948 0
--------------------------------------- Ionic step 894 -------------------------------------------
RANDOM_SEED = 569612804 574590 0
--------------------------------------- Ionic step 895 -------------------------------------------
RANDOM_SEED = 569612804 575232 0
--------------------------------------- Ionic step 896 -------------------------------------------
RANDOM_SEED = 569612804 575874 0
--------------------------------------- Ionic step 897 -------------------------------------------
RANDOM_SEED = 569612804 576516 0
--------------------------------------- Ionic step 898 -------------------------------------------
--------------------------------------------
Iteration 898( 1) number of electron 520.0000565 magnetization
--------------------------------------------
Iteration 898( 2) number of electron 520.0000565 magnetization
--------------------------------------------
Iteration 898( 3) number of electron 520.0000565 magnetization
--------------------------------------------
Iteration 898( 4) number of electron 519.9999978 magnetization
--------------------------------------------
Iteration 898( 5) number of electron 519.9999981 magnetization
--------------------------------------------
Iteration 898( 6) number of electron 519.9999984 magnetization
--------------------------------------------
Iteration 898( 7) number of electron 519.9999983 magnetization
--------------------------------------------
Iteration 898( 8) number of electron 519.9999983 magnetization
--------------------------------------------
Iteration 898( 9) number of electron 519.9999983 magnetization
--------------------------------------------
Iteration 898( 10) number of electron 519.9999983 magnetization
--------------------------------------------
Iteration 898( 11) number of electron 519.9999983 magnetization
--------------------------------------------
Iteration 898( 12) number of electron 519.9999983 magnetization
--------------------------------------------
Iteration 898( 13) number of electron 519.9999983 magnetization
--------------------------------------------
Iteration 898( 14) number of electron 519.9999983 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -3.5693819 17.5546806 20.4983779 7.6398026 3.9904237 -8.5566587
in kB -6.7074034 32.9878751 38.5195236 14.3563339 7.4986041 -16.0792438
external PRESSURE = 21.5999984 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.49 kB
total pressure = 29.09 kB
Total+kin. 1.635 40.408 45.216 14.089 7.805 -17.440
energy-cutoff : 400.00
volume of cell : 852.61
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.97839 3.83138 0.15533 0.780095 0.474470 1.299852
1.54868 1.54483 1.47728 -0.389149 0.057215 0.397113
3.83667 3.49838 2.85838 -1.716710 -0.043713 -2.042708
1.66223 1.57033 4.15510 -1.044542 0.061236 -0.414464
4.02832 3.77365 5.50309 -1.221951 -0.058041 -0.249285
1.62750 1.65179 6.82352 -0.181215 0.110024 0.364896
3.88587 3.65256 8.25010 0.163111 0.497937 -1.487054
1.63435 1.73487 9.48948 -0.761470 -1.326234 -1.147498
4.41245 8.45652 0.06707 1.964602 -0.547211 -2.149005
1.89966 5.99084 1.50008 0.186774 -0.869933 -1.791142
4.15055 7.91423 2.79113 -1.332294 0.344612 -1.051549
2.06881 5.90708 4.07895 -1.511153 -0.611541 0.594648
4.63871 8.51220 5.45838 0.176381 0.485211 -1.517311
2.00277 5.99666 6.63021 0.408094 -0.419757 -0.313046
4.00638 8.02890 8.01476 -0.489740 -0.560069 3.616718
1.94556 5.99728 9.54515 -0.413510 0.244985 0.930784
8.65975 4.27193 0.15568 1.192758 1.569341 0.598714
5.67690 1.44771 1.15067 1.301345 -0.771910 0.363395
8.22611 3.91724 2.84226 2.070009 0.338767 -1.506800
6.22080 1.94859 4.07085 1.088594 -0.423411 -0.380902
8.86421 4.35184 5.46808 -0.869745 0.793594 -0.121755
5.94394 1.62952 6.66697 0.652082 0.960058 -0.480457
8.22423 3.86005 8.07767 0.284135 1.287841 0.437690
6.35005 1.92397 9.41629 -0.216709 -0.594377 1.335123
9.26694 8.84938 0.12151 -1.756153 -1.213637 0.182467
6.08987 6.02411 1.19840 0.560740 -2.291578 -5.385488
9.13843 8.77174 2.93345 0.588288 -0.502012 0.953853
6.77797 6.51765 3.90025 1.845986 0.765543 -0.708737
9.32191 8.88300 5.54810 -0.049869 0.785901 0.001101
6.07734 5.92550 6.38666 1.022314 -0.309918 1.434668
9.02583 8.56629 8.09244 1.437464 -0.268067 2.225320
6.77135 6.60415 9.14994 -1.117138 -1.731667 1.132591
0.71543 0.77979 5.52272 0.716210 0.113970 -0.146854
2.95582 4.45223 1.40120 0.464183 -0.406413 1.025619
4.54733 2.62382 1.36259 -1.279907 2.054020 0.326350
2.45085 2.10409 0.14257 -0.945193 1.395596 -0.007142
0.70517 0.86728 2.89799 1.560788 -1.025752 -0.674751
3.09766 4.45420 4.14999 -0.165283 -0.611843 -0.128682
4.62272 2.65636 4.17763 -0.323416 0.596003 0.946227
2.51583 2.28548 2.74557 -0.163269 0.494563 1.436548
0.52949 0.71582 0.05783 2.998779 2.275497 1.500370
2.98612 4.53567 6.64575 0.258415 -0.262940 0.960026
4.61580 2.79480 6.81167 0.203249 -0.296195 0.168714
2.44828 2.26099 5.50709 1.325186 0.727341 -1.420843
0.79832 1.16939 8.13421 0.451208 1.127060 0.072862
3.03263 4.48901 9.57438 -0.480845 0.482611 -0.137443
4.85170 2.97173 9.52226 0.025836 -0.398449 0.271090
2.59982 2.50499 8.22451 0.071471 0.020828 -0.476358
0.99532 5.17343 5.38943 0.862854 1.037512 -0.716443
2.83347 0.14280 1.46531 -1.760482 -0.448652 2.032883
5.08654 7.39505 1.35331 -1.061836 1.318260 0.052615
2.74507 6.64272 0.13925 0.494914 0.333800 -0.532410
1.06165 5.39645 2.80837 0.001210 -0.511946 -0.042085
2.84315 0.16588 4.08111 0.450554 -0.563761 0.939002
5.22612 7.46759 4.00930 -0.394883 1.053903 1.451584
2.94456 6.68511 2.83609 1.798966 1.812183 -1.523984
0.89025 5.11994 0.10035 0.204085 -0.142741 0.288876
2.74888 0.20674 6.80380 0.503867 0.322824 0.292244
4.88179 7.37936 6.74325 1.821813 -0.298602 -2.313204
2.87670 6.70414 5.30244 -0.307263 -0.212277 1.632333
1.09480 5.19023 8.01801 0.139730 1.581621 1.345379
2.74231 0.21270 9.47166 -0.617107 -1.240837 -1.585431
5.19904 7.54306 9.37821 -1.299823 0.212891 -0.871957
2.90393 6.71506 8.12383 -0.701228 0.103480 -0.052765
5.17923 0.62311 5.51429 -0.827020 -0.925367 0.539556
7.66373 4.81927 1.35425 -0.303618 0.030454 1.124449
0.31622 2.85816 1.45931 -0.424643 0.663908 -0.337873
6.80430 2.33597 0.31172 -0.651717 0.480289 -1.695736
5.59485 0.92119 2.74094 -0.107725 -0.602535 0.330692
7.87642 5.01894 4.05512 -0.535742 2.150219 1.218583
0.37542 2.94600 4.11334 -0.058828 -0.375233 -0.338023
6.96862 3.01062 3.02110 -1.833620 -2.557067 0.285470
4.91537 0.73071 10.63672 -0.256794 -0.355511 0.502261
7.66367 4.77948 6.65107 1.013697 -0.497741 -0.031928
0.53433 3.06781 6.70533 -1.983443 0.206076 1.355385
6.71050 2.57677 5.55575 -0.027646 -0.271769 -0.296872
5.50705 0.95515 8.14184 -0.268044 -2.120267 0.614066
7.77726 4.97312 9.47835 -0.173121 -0.058610 -1.972388
9.30181 3.34607 9.63815 0.106278 0.128671 -0.974392
7.06297 2.72709 8.16023 -0.314041 1.384007 -0.844187
5.22148 4.92802 5.50846 0.510083 0.488226 -0.750968
7.70042 8.91681 0.74167 0.905841 -0.752803 0.158828
0.94334 7.56268 1.45607 -0.850246 0.134789 0.680543
7.11671 6.89887 10.73810 -0.755940 -1.283863 0.491803
6.01332 5.81592 2.69240 0.190360 -1.306102 3.644734
7.56234 0.67852 4.33925 -1.242324 1.601519 0.365589
0.80751 7.53033 4.18477 1.551335 -1.396927 -2.041959
7.63411 7.75704 3.07846 -1.122379 -0.993170 -0.983549
5.19529 5.00386 0.25632 0.507952 0.417731 0.232603
7.54417 0.57270 6.85797 -0.592457 0.021809 -1.217600
0.74301 7.23790 6.55754 -0.631605 0.037157 0.279234
7.01577 6.89208 5.45892 -0.025996 -0.235499 0.957740
6.04853 5.80525 7.96128 0.668073 -0.303212 0.988644
7.67872 0.79141 9.35293 -0.352086 -0.644235 0.586393
9.55986 7.65156 9.81164 0.840943 -1.831154 -0.814033
7.57672 7.66529 8.26836 0.389419 1.128779 -0.941076
7.37805 8.02890 0.28214 -0.821477 0.293389 0.647717
1.45473 4.29188 8.09064 0.430216 -0.686056 -0.235695
7.83900 0.90085 2.16070 -0.190903 0.640877 -0.458571
1.48367 8.34266 8.22435 -0.950007 -0.500302 -0.569057
4.91778 4.33317 2.76446 0.834340 0.871659 -0.216355
4.72467 4.78637 8.12024 -0.452877 -0.483749 -0.092739
6.92368 8.61286 2.82488 0.601781 -0.280221 0.371135
6.75312 8.80839 8.14504 -0.302784 0.910711 0.217325
-----------------------------------------------------------------------------------
total drift: -0.002559 0.006091 0.013846
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.2068484737 eV
energy without entropy= -741.2187492930 energy(sigma->0) = -741.21081541
d Force = 0.1760593E+00[-0.112E+02, 0.115E+02] d Energy = 0.2795372E+00-0.103E+00
d Force = 0.4232415E+01[-0.971E+02, 0.106E+03] d Ewald =-0.2182089E+01 0.641E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 577158 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 899 -------------------------------------------
RANDOM_SEED = 569612804 577800 0
--------------------------------------- Ionic step 900 -------------------------------------------
RANDOM_SEED = 569612804 578442 0
--------------------------------------- Ionic step 901 -------------------------------------------
RANDOM_SEED = 569612804 579084 0
--------------------------------------- Ionic step 902 -------------------------------------------
RANDOM_SEED = 569612804 579726 0
--------------------------------------- Ionic step 903 -------------------------------------------
RANDOM_SEED = 569612804 580368 0
--------------------------------------- Ionic step 904 -------------------------------------------
RANDOM_SEED = 569612804 581010 0
--------------------------------------- Ionic step 905 -------------------------------------------
RANDOM_SEED = 569612804 581652 0
--------------------------------------- Ionic step 906 -------------------------------------------
RANDOM_SEED = 569612804 582294 0
--------------------------------------- Ionic step 907 -------------------------------------------
RANDOM_SEED = 569612804 582936 0
--------------------------------------- Ionic step 908 -------------------------------------------
--------------------------------------------
Iteration 908( 1) number of electron 519.9999983 magnetization
--------------------------------------------
Iteration 908( 2) number of electron 519.9999983 magnetization
--------------------------------------------
Iteration 908( 3) number of electron 519.9999983 magnetization
--------------------------------------------
Iteration 908( 4) number of electron 520.0000265 magnetization
--------------------------------------------
Iteration 908( 5) number of electron 520.0000261 magnetization
--------------------------------------------
Iteration 908( 6) number of electron 520.0000258 magnetization
--------------------------------------------
Iteration 908( 7) number of electron 520.0000260 magnetization
--------------------------------------------
Iteration 908( 8) number of electron 520.0000259 magnetization
--------------------------------------------
Iteration 908( 9) number of electron 520.0000260 magnetization
--------------------------------------------
Iteration 908( 10) number of electron 520.0000259 magnetization
--------------------------------------------
Iteration 908( 11) number of electron 520.0000259 magnetization
--------------------------------------------
Iteration 908( 12) number of electron 520.0000259 magnetization
--------------------------------------------
Iteration 908( 13) number of electron 520.0000259 magnetization
--------------------------------------------
Iteration 908( 14) number of electron 520.0000259 magnetization
--------------------------------------------
Iteration 908( 15) number of electron 520.0000259 magnetization
--------------------------------------------
Iteration 908( 16) number of electron 520.0000259 magnetization
--------------------------------------------
Iteration 908( 17) number of electron 520.0000259 magnetization
--------------------------------------------
Iteration 908( 18) number of electron 520.0000259 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -5.2886498 3.9368087 0.4822446 6.3437336 1.3616902 -10.1251827
in kB -9.9007922 7.3700332 0.9028020 11.8759969 2.5491974 -18.9551841
external PRESSURE = -0.5426523 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.44 kB
total pressure = 5.89 kB
Total+kin. -3.844 13.902 7.622 11.233 0.788 -19.076
energy-cutoff : 400.00
volume of cell : 855.83
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.07857 3.86979 0.17295 -0.274276 -0.747882 1.743932
1.58848 1.63567 1.45651 -0.203028 -1.186112 1.122280
3.75666 3.51656 2.90785 1.471480 0.148529 -2.230735
1.56609 1.60607 4.16369 0.306544 -0.964390 -0.706651
4.00419 3.76497 5.51426 0.978134 0.994036 -0.175298
1.69727 1.68003 6.84401 -0.241989 -0.394916 -0.717317
3.85380 3.69496 8.20836 1.533058 1.049896 0.058312
1.61715 1.72508 9.47920 -0.383209 -0.224518 0.559543
4.45238 8.43097 0.08709 -1.258395 -0.432557 0.003380
1.93938 5.98035 1.46322 0.501859 0.567139 0.826814
4.14866 8.01840 2.78790 -0.782716 -0.585184 0.896288
2.03951 5.95737 4.11106 0.238925 0.894258 -1.253773
4.61376 8.56600 5.49906 0.932370 -2.275676 -0.088360
2.02568 5.99757 6.61887 0.125364 1.711179 1.599479
3.94450 8.05879 8.14027 1.166202 -2.278879 -0.219770
1.90030 5.93938 9.57997 0.844291 1.797193 -0.360593
8.70912 4.32479 0.13395 -1.435365 0.609480 1.471397
5.75190 1.37564 1.18723 -1.121747 0.362979 2.784623
8.25932 3.95512 2.79901 -1.226678 -0.196674 2.018735
6.21578 1.95046 4.13763 0.874870 0.214577 -2.178930
8.83910 4.36021 5.54860 -0.094422 1.519140 -2.587326
5.96634 1.70869 6.69190 0.329965 -1.428026 1.041320
8.19472 3.90609 8.09780 -0.283860 0.650872 0.911583
6.35755 1.98040 9.51291 -0.804573 -0.389646 -3.049350
9.23712 8.83830 0.12237 0.963265 -0.200966 1.507564
6.14054 5.95256 1.17731 0.617338 0.052381 4.276956
9.19314 8.85842 3.00695 -0.506870 -0.273435 -0.618018
6.74436 6.55381 4.00964 0.294501 0.071480 -2.794503
9.32713 8.91960 5.61557 -0.412801 0.492623 0.302513
6.14962 5.93913 6.50107 -0.544936 0.375765 -0.681774
8.95574 8.54104 8.22654 -0.085127 -0.212356 -1.573850
6.71331 6.60764 9.19587 0.372932 -0.296779 0.786274
0.80859 0.73266 5.47885 -0.484416 0.851707 1.198898
3.02715 4.38447 1.47883 -0.383970 1.520486 -0.366954
4.55855 2.63162 1.42776 0.107402 0.461016 -0.678197
2.41947 2.29406 0.13705 -0.731087 -0.204841 -1.073928
0.81491 0.85343 2.84192 -0.606274 -0.643570 0.342637
3.09619 4.48486 4.16945 -0.983062 0.617002 0.855215
4.61344 2.68508 4.31909 0.758507 -0.754861 -0.329847
2.48953 2.32836 2.88159 -0.095732 0.604680 -0.932174
0.62573 0.78675 0.07165 -0.301392 -0.605838 0.297629
2.99936 4.44464 6.76071 -1.282353 0.930411 -0.787462
4.63015 2.78394 6.86169 0.004967 0.195223 -0.490192
2.56758 2.19395 5.37889 -0.987691 1.721140 3.168441
0.76247 1.24187 8.12924 1.278205 0.380518 -0.127019
3.13258 4.69266 9.61463 -0.015101 -2.037832 -0.331151
4.92440 3.02527 9.59541 -1.197110 0.089162 -0.713142
2.66147 2.52504 8.26294 -1.293574 -0.843824 -0.177345
1.05818 5.19613 5.43379 -0.124971 -0.198956 -0.801782
2.71860 0.15509 1.54983 0.222073 0.159034 -1.345231
5.06577 7.47675 1.38272 0.201149 -1.268626 0.139617
2.68025 6.65120 0.11933 0.695350 0.202418 -0.145599
1.07596 5.39184 2.76965 0.506933 -0.160170 0.426845
3.69428 9.03610 4.19008 -1.511766 1.316709 -1.632707
5.15272 7.45469 4.06346 1.238067 0.468298 0.752771
2.98997 6.78587 2.73489 -0.512069 -0.873927 0.800827
0.81621 5.13540 0.07950 1.873481 0.498025 1.205369
2.74149 0.20954 6.89079 0.775127 0.220918 -0.221057
5.00171 7.36489 6.76980 -1.055652 1.287023 0.355750
2.87278 6.80649 5.38853 -0.956427 -1.962206 0.397747
1.07576 5.35641 8.08766 0.313884 -0.607474 -0.107440
2.73096 0.19838 9.44180 -0.479323 -0.107734 0.617480
5.13574 7.53828 9.41689 -0.354163 -0.329840 -0.465392
2.85741 6.74359 8.14771 0.043465 0.704355 -0.347278
5.16556 0.51893 5.62298 1.047060 2.041332 0.629607
7.60372 4.77693 1.41199 1.207038 0.604661 -1.930022
9.24417 3.24109 1.56844 0.730855 0.957994 -0.434845
6.75535 2.29553 0.29516 0.944144 1.246635 -0.117709
5.60819 0.84123 2.78915 -0.836754 0.752369 0.814015
7.96708 5.12750 4.16959 -0.610053 -0.603298 -1.059112
0.31339 2.93158 4.14088 0.381726 -0.278047 0.380650
6.99241 2.90609 2.91668 -0.441858 -0.649643 1.731321
4.80932 0.56797 0.11730 1.150765 1.575216 -1.166963
7.69586 4.81914 6.66717 -0.053249 -0.120786 0.799193
0.45063 3.09573 6.80019 0.563634 -0.181088 -0.412600
6.76221 2.57786 5.57610 -0.431333 1.168318 -0.359743
5.48061 0.95687 8.24641 -0.540552 1.400545 -0.043462
7.87418 5.04959 9.39462 -0.771656 0.395865 0.595052
9.25930 3.40205 9.64355 0.928244 -1.291573 -1.282058
7.00346 2.77752 8.11223 -0.246552 0.455094 1.270415
5.24924 5.05431 5.46412 -0.391165 -1.147270 0.821462
7.69576 8.86342 0.93392 0.691663 -0.178815 -1.951609
0.97167 7.67178 1.51684 -1.184220 -0.649524 -1.172066
7.00160 6.84254 0.10386 0.245739 -0.874396 -1.486617
5.99475 5.69887 2.78585 0.769702 0.974577 -0.203605
7.54529 0.77415 4.41876 0.409589 -1.155638 -0.668612
0.91702 7.62606 4.14871 0.358935 -1.289308 -0.051731
7.59964 7.69471 3.05283 0.070610 -0.022086 0.474696
5.29384 5.01137 0.29253 -1.686927 -1.318955 -1.751314
7.53188 0.68074 6.88510 0.039464 -1.169261 0.149770
9.62363 7.64915 6.72940 0.236536 -0.075337 -0.577726
7.06383 6.92572 5.54918 0.154092 -0.090931 0.856051
6.11893 5.66154 8.07231 -0.443432 0.124159 0.345335
7.64418 0.78131 9.43616 -0.080187 -0.809182 1.017681
9.62480 7.60791 9.75435 -1.192060 0.394897 1.893457
7.53815 7.64643 8.25546 -0.058986 0.223218 0.522912
7.16810 8.04752 0.49695 0.647718 0.536482 0.393959
1.35647 4.43882 7.95384 0.082772 -1.060725 0.126805
7.78385 0.97418 2.23904 0.363182 0.357310 -0.172815
1.31261 8.34314 8.25664 1.383211 0.870894 -0.712096
5.01217 4.18897 2.96344 -0.432476 0.535650 -0.670600
4.68477 4.81294 7.97614 -0.208734 -0.594450 0.572456
6.91168 8.66007 2.88831 0.581821 -0.733827 0.374176
6.73356 9.00179 8.16862 0.048276 -1.371753 0.328772
-----------------------------------------------------------------------------------
total drift: -0.019836 0.001278 0.032557
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.0034717692 eV
energy without entropy= -741.0275388994 energy(sigma->0) = -741.01149415
d Force =-0.7184651E-01[-0.109E+02, 0.107E+02] d Energy =-0.2033767E+00 0.132E+00
d Force = 0.6687669E+02[-0.192E+02, 0.153E+03] d Ewald = 0.3541845E+02 0.315E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 583578 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 909 -------------------------------------------
RANDOM_SEED = 569612804 584220 0
--------------------------------------- Ionic step 910 -------------------------------------------
RANDOM_SEED = 569612804 584862 0
--------------------------------------- Ionic step 911 -------------------------------------------
RANDOM_SEED = 569612804 585504 0
--------------------------------------- Ionic step 912 -------------------------------------------
RANDOM_SEED = 569612804 586146 0
--------------------------------------- Ionic step 913 -------------------------------------------
RANDOM_SEED = 569612804 586788 0
--------------------------------------- Ionic step 914 -------------------------------------------
RANDOM_SEED = 569612804 587430 0
--------------------------------------- Ionic step 915 -------------------------------------------
RANDOM_SEED = 569612804 588072 0
--------------------------------------- Ionic step 916 -------------------------------------------
RANDOM_SEED = 569612804 588714 0
--------------------------------------- Ionic step 917 -------------------------------------------
RANDOM_SEED = 569612804 589356 0
--------------------------------------- Ionic step 918 -------------------------------------------
--------------------------------------------
Iteration 918( 1) number of electron 520.0000259 magnetization
--------------------------------------------
Iteration 918( 2) number of electron 520.0000259 magnetization
--------------------------------------------
Iteration 918( 3) number of electron 520.0000259 magnetization
--------------------------------------------
Iteration 918( 4) number of electron 519.9999914 magnetization
--------------------------------------------
Iteration 918( 5) number of electron 519.9999915 magnetization
--------------------------------------------
Iteration 918( 6) number of electron 519.9999915 magnetization
--------------------------------------------
Iteration 918( 7) number of electron 519.9999915 magnetization
--------------------------------------------
Iteration 918( 8) number of electron 519.9999915 magnetization
--------------------------------------------
Iteration 918( 9) number of electron 519.9999915 magnetization
--------------------------------------------
Iteration 918( 10) number of electron 519.9999915 magnetization
--------------------------------------------
Iteration 918( 11) number of electron 519.9999915 magnetization
--------------------------------------------
Iteration 918( 12) number of electron 519.9999915 magnetization
--------------------------------------------
Iteration 918( 13) number of electron 519.9999915 magnetization
--------------------------------------------
Iteration 918( 14) number of electron 519.9999915 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 0.3247893 -8.6712392 -9.2947876 7.2646098 -0.9666282 -14.1279584
in kB 0.6052447 -16.1588484 -17.3208305 13.5375955 -1.8013110 -26.3274410
external PRESSURE = -10.9581447 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.66 kB
total pressure = -4.30 kB
Total+kin. 7.208 -8.543 -11.570 13.144 -2.732 -26.187
energy-cutoff : 400.00
volume of cell : 859.77
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.08328 3.84828 0.22144 -0.433924 0.406052 -1.426890
1.57816 1.64863 1.41715 0.789382 0.102738 1.042998
3.76964 3.56351 2.84490 -0.377423 -0.433964 0.444136
1.50993 1.59389 4.20159 2.174376 1.380619 0.318531
3.99330 3.81099 5.50838 -0.072649 -0.182642 0.175771
1.73016 1.72353 6.86530 -0.518096 -0.379116 1.060531
3.89993 3.69243 8.17887 0.315569 0.335111 0.398514
1.58312 1.68805 9.44691 0.758765 0.650997 1.050053
4.39231 8.45559 0.07796 1.950668 -1.130077 0.729564
1.95514 6.00343 1.48568 1.017929 0.115508 -2.250063
4.03783 8.09480 2.84636 0.785596 -2.096401 -2.068966
1.99920 5.96602 4.06653 0.520505 0.644620 1.427329
4.66706 8.51115 5.50768 0.616759 1.017665 1.360035
1.97955 6.09807 6.71250 -0.028932 -1.891370 0.322408
4.01708 7.97151 8.17922 0.340830 1.721626 -0.620575
1.93373 5.99135 9.57124 0.653829 -0.065571 1.289377
8.79760 4.42110 10.85175 1.042522 0.414562 -0.209172
5.72470 1.39715 1.31208 0.592434 0.915444 -2.403413
8.22442 3.95751 2.81966 -0.434025 -1.219007 0.392065
6.22568 1.91139 4.15703 -0.903034 0.998618 0.114503
8.90284 4.51003 5.49481 -2.052913 -1.588201 -0.096355
6.01696 1.67522 6.76441 -0.790350 0.793281 -0.731825
8.19011 3.99893 8.12010 0.726546 -0.185352 0.548997
6.27943 2.03285 9.43229 0.895451 -1.832932 2.287643
9.32757 8.74511 0.18817 -0.703182 1.714982 -0.481053
6.21007 5.88226 1.24650 -2.154103 -0.739527 -0.319116
9.26537 8.88528 3.03559 0.388697 -1.178778 -0.726442
6.70269 6.58950 3.93915 2.755098 1.635617 2.933081
9.30455 8.96390 5.70673 1.889459 -0.400119 -2.131217
6.18686 5.92662 6.50753 -0.346331 -0.742115 1.516999
8.99368 8.54528 8.22366 -2.479188 -0.072946 2.134095
6.68802 6.54958 9.25360 0.919942 0.386896 2.547995
0.77114 0.81042 5.56301 -1.101906 -1.110439 0.003780
3.02113 4.49043 1.49213 0.407206 0.122597 -0.935262
4.60218 2.71067 1.37341 -1.035372 -0.071790 1.224320
2.33779 2.39200 0.06741 0.087847 -0.596921 -0.261292
0.87553 0.78465 2.86881 -1.303368 -0.359467 -0.756951
2.94052 4.44477 4.22043 1.877467 -0.317089 -0.758422
4.54560 2.58659 4.37376 0.436315 2.023678 -1.987590
2.54105 2.33234 2.83339 -1.430094 -0.299390 -0.279234
0.71884 0.78308 0.18127 -2.278795 -1.651108 -1.524415
2.89933 4.44602 6.79133 0.699771 1.618286 -0.215690
4.63864 2.80548 6.79844 -0.009885 0.050118 1.324835
2.44085 2.35000 5.59972 0.706108 0.313647 -3.877087
0.74897 1.30553 8.05383 -0.049566 -1.805796 1.220341
3.24558 4.64935 9.58935 -1.785701 -0.137632 0.461194
4.93088 2.99864 9.59931 -2.374340 0.381172 -1.015042
2.63690 2.50783 8.22604 -0.181769 -0.371396 0.634629
1.06229 5.23699 5.36568 -0.750881 0.925060 0.499500
2.78557 0.18647 1.39904 -1.394028 0.025614 2.510877
5.03394 7.37267 1.43859 -0.874014 0.581276 0.081510
2.67694 6.71621 0.05948 1.441886 0.235705 1.282643
1.13708 5.43781 2.75366 -2.216824 -1.773157 0.750728
3.56693 9.07237 4.15589 0.802853 0.371578 1.425937
5.23158 7.60340 4.10908 -0.415910 -0.070008 -0.041240
2.98889 6.69357 2.82000 1.606579 2.172269 -0.278537
0.95547 5.15396 0.15444 -0.292984 -1.378819 -0.035120
2.87042 0.22113 6.91599 -0.635538 -0.085474 -0.368394
5.04903 7.41655 6.90207 0.347700 -1.024449 -1.856807
2.79608 6.68915 5.45061 1.818054 1.029884 -0.441759
1.07860 5.23188 8.18978 0.424063 1.878416 -0.370220
3.52118 9.08010 9.50286 -1.447475 1.192949 -0.920440
5.04635 7.55264 9.43714 2.152201 -1.634579 0.374996
2.83222 6.82376 8.18156 -1.433358 -1.036226 -0.847154
5.19284 0.58253 5.70668 0.103964 -0.286557 -0.827883
7.62836 4.77472 1.29585 0.235123 0.047458 2.057752
0.28809 2.91633 1.44269 -0.017870 0.338344 0.288246
6.71520 2.30266 0.26131 0.340800 0.257626 -0.014376
5.49956 0.92769 2.87513 0.531414 -0.666898 0.463377
7.87648 5.06843 4.08918 0.967832 0.440306 0.621433
0.29662 2.91980 4.14747 0.239223 0.227206 -0.234762
6.97444 2.87918 3.00487 0.317762 -0.009313 -0.019456
4.84310 0.57734 0.14804 0.127524 -0.170861 -0.552881
7.73029 4.94585 6.77577 0.123240 0.328646 -1.912949
0.42375 3.19524 6.76283 -0.216637 -0.509843 0.270407
6.71589 2.65439 5.59519 0.513206 -1.432023 -0.547875
5.47591 0.93519 8.25853 0.955422 -0.444608 0.548679
7.85735 5.15490 9.51682 0.967939 -1.946278 -0.875458
9.27823 3.35715 9.55191 -1.176032 1.766131 1.427773
6.95744 2.85395 8.12818 0.713618 0.087039 0.451801
5.29400 5.00683 5.47703 -0.751866 0.089677 0.667307
7.82043 8.88733 0.96172 -2.020654 -0.698960 -0.376256
0.90676 7.54073 1.43862 0.160413 0.373313 1.662642
6.97851 6.77086 0.15224 0.294786 1.734599 -1.877740
6.07681 5.72699 2.84408 -1.328896 -1.301275 -2.674487
7.55708 0.59800 4.43010 -0.223365 0.954829 -0.177868
1.02401 7.53220 4.11316 -1.223848 1.291827 0.765969
7.65328 7.71055 3.08106 -0.088085 -0.470668 0.145252
5.36311 4.92227 0.22772 -0.540604 0.757743 0.727593
7.54472 0.63944 6.90840 -0.717982 -0.012618 0.712945
9.59199 7.64804 6.74625 0.378017 -0.348249 0.380900
7.10317 6.86400 5.52865 -0.464158 0.596335 -0.544811
6.13065 5.58860 8.14432 -0.717731 1.029258 -1.539479
7.64359 0.67769 9.54941 0.226815 0.409357 -1.577966
9.57572 7.56581 9.83507 0.208936 -0.383668 -0.427312
7.52074 7.65214 8.35650 -0.258937 0.664800 -0.194939
7.19335 8.15358 0.57321 0.936914 0.244040 0.072570
1.51993 4.38605 8.07266 0.427678 -1.459031 -0.300052
7.80457 0.96346 2.20553 0.738622 0.153697 0.644396
1.29265 8.41350 8.33976 2.207270 0.548662 -0.628380
4.89589 4.40180 2.73616 0.105567 -0.067700 0.862821
4.76712 4.80076 8.09018 -0.738000 -0.783288 -0.454245
7.07030 8.55201 3.00229 -0.315332 -0.254851 -0.211504
6.77583 8.87646 8.39708 -0.656959 0.604581 -0.421770
-----------------------------------------------------------------------------------
total drift: 0.001577 -0.006490 0.033592
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.3500582051 eV
energy without entropy= -740.3617032763 energy(sigma->0) = -740.35393990
d Force =-0.6300058E+00[-0.130E+02, 0.118E+02] d Energy =-0.6534136E+00 0.234E-01
d Force =-0.3750164E+02[-0.141E+03, 0.664E+02] d Ewald =-0.7505970E+02 0.376E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 589998 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 919 -------------------------------------------
RANDOM_SEED = 569612804 590640 0
--------------------------------------- Ionic step 920 -------------------------------------------
RANDOM_SEED = 569612804 591282 0
--------------------------------------- Ionic step 921 -------------------------------------------
RANDOM_SEED = 569612804 591924 0
--------------------------------------- Ionic step 922 -------------------------------------------
RANDOM_SEED = 569612804 592566 0
--------------------------------------- Ionic step 923 -------------------------------------------
RANDOM_SEED = 569612804 593208 0
--------------------------------------- Ionic step 924 -------------------------------------------
RANDOM_SEED = 569612804 593850 0
--------------------------------------- Ionic step 925 -------------------------------------------
RANDOM_SEED = 569612804 594492 0
--------------------------------------- Ionic step 926 -------------------------------------------
RANDOM_SEED = 569612804 595134 0
--------------------------------------- Ionic step 927 -------------------------------------------
RANDOM_SEED = 569612804 595776 0
--------------------------------------- Ionic step 928 -------------------------------------------
--------------------------------------------
Iteration 928( 1) number of electron 519.9999915 magnetization
--------------------------------------------
Iteration 928( 2) number of electron 519.9999915 magnetization
--------------------------------------------
Iteration 928( 3) number of electron 519.9999915 magnetization
--------------------------------------------
Iteration 928( 4) number of electron 519.9999973 magnetization
--------------------------------------------
Iteration 928( 5) number of electron 519.9999971 magnetization
--------------------------------------------
Iteration 928( 6) number of electron 519.9999969 magnetization
--------------------------------------------
Iteration 928( 7) number of electron 519.9999969 magnetization
--------------------------------------------
Iteration 928( 8) number of electron 519.9999969 magnetization
--------------------------------------------
Iteration 928( 9) number of electron 519.9999970 magnetization
--------------------------------------------
Iteration 928( 10) number of electron 519.9999970 magnetization
--------------------------------------------
Iteration 928( 11) number of electron 519.9999970 magnetization
--------------------------------------------
Iteration 928( 12) number of electron 519.9999970 magnetization
--------------------------------------------
Iteration 928( 13) number of electron 519.9999970 magnetization
--------------------------------------------
Iteration 928( 14) number of electron 519.9999970 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -10.2570031 -20.6992031 -26.0175226 9.2846671 0.8026498 -1.4736664
in kB -19.0309482 -38.4055127 -48.2731768 17.2268660 1.4892446 -2.7342556
external PRESSURE = -35.2365459 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.28 kB
total pressure = -28.96 kB
Total+kin. -13.016 -31.744 -42.119 16.811 1.900 -2.089
energy-cutoff : 400.00
volume of cell : 863.52
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.01475 3.93690 0.19596 -0.491864 -1.762568 -0.322963
1.58134 1.61561 1.43036 -0.349342 -0.559570 0.862810
3.78448 3.50080 2.85238 0.211648 1.874275 0.238947
1.63640 1.67276 4.20769 -0.628734 -2.520611 -0.995076
4.00780 3.78815 5.55745 -0.957906 2.285621 -0.337002
1.63809 1.76736 6.88090 -0.859540 -1.020807 0.074572
3.88967 3.66548 8.28408 0.304064 2.027985 -1.508413
1.59510 1.74370 9.45772 0.221157 -0.568873 1.341725
4.45888 8.52752 0.13772 -0.630938 -1.165216 -1.231429
1.97519 6.00896 1.50330 -1.176605 -1.189750 1.719694
3.98592 8.05836 2.83055 1.328289 -0.111200 1.260744
1.90409 5.99952 4.12359 1.611888 -0.621322 1.152593
4.76225 8.54275 5.58295 -1.032558 -0.296419 -0.510717
1.98601 6.14935 6.80175 0.979479 -1.325527 -3.130087
4.04899 8.04619 8.20656 0.148573 0.313423 -0.038732
2.03789 6.06077 9.68878 -0.737055 -0.303936 -0.573709
8.78481 4.39809 0.16490 -0.837903 0.604110 1.521287
5.69633 1.43427 1.31785 0.297863 0.033542 -1.294897
8.26423 3.86878 2.85319 0.168064 1.944577 0.869238
6.12855 2.03354 4.19575 0.718785 -1.544548 -1.179604
8.85147 4.49202 5.44932 0.105596 0.657647 -0.144806
6.03726 1.70974 6.75948 -0.019252 -0.762951 1.799121
8.12383 4.06628 8.15722 1.946269 -0.935755 -0.345971
6.31082 1.92373 9.48997 0.346209 0.561136 0.749862
9.38024 8.84639 0.15893 -2.474273 -1.092231 0.421716
6.14107 5.93602 1.24238 -0.070782 -0.331037 0.540342
9.33491 8.87370 3.04269 -0.507206 -0.505380 0.267217
6.72670 6.67033 3.95307 0.581829 -0.667079 -0.296401
9.31582 9.00362 5.64803 0.049193 -0.978066 0.849019
6.22827 5.86919 6.57273 -0.804071 1.357084 -2.139405
8.96476 8.51349 8.27073 -1.987623 0.000204 -1.491344
6.75886 6.52256 9.29888 -0.252061 0.392154 1.627274
0.74589 0.74394 5.60633 0.554260 1.141755 -0.057351
2.99202 4.47298 1.47197 0.469510 0.403459 -0.070912
4.52606 2.71220 1.40719 -0.345859 -0.552614 0.000175
2.34985 2.30347 0.04832 -0.507622 -0.144442 0.692002
0.86267 0.74795 2.85201 -0.154212 0.700224 0.821534
3.08909 4.38296 4.17347 -1.267303 1.447997 0.663757
4.51037 2.64301 4.28772 2.240896 -0.082744 0.923191
2.50315 2.28782 2.83532 0.070656 0.580573 -0.866683
0.59676 0.71132 0.06593 0.744141 1.719494 0.802625
2.89147 4.53802 6.73919 0.519684 -0.711146 0.281177
4.69231 2.86844 6.94654 -0.011980 -0.617114 -1.844559
2.44090 2.36481 5.47755 0.363258 -0.174749 2.102999
0.73645 1.18411 8.20989 0.773941 0.970302 -2.403579
3.05219 4.64990 9.66314 0.788438 -0.552642 0.363757
4.77792 2.96588 9.52460 0.087226 0.659432 1.994824
2.63339 2.48508 8.23196 -1.066914 0.440434 -0.170999
0.94414 5.33952 5.37673 -0.049914 -1.170239 0.563533
2.61529 0.14758 1.43497 1.545333 -0.563893 0.321543
5.00857 7.45510 1.43992 -0.215218 0.508282 -0.115530
2.82976 6.77896 0.20711 -1.125613 -1.151583 -0.600357
1.02136 5.29555 2.84232 1.950751 1.312466 -1.298716
3.56218 9.08957 4.28904 0.942269 0.042133 -0.605600
5.25659 7.67346 4.05528 -0.446329 0.214465 0.808692
3.01730 6.70366 2.87169 -0.778322 0.205009 -0.816772
0.95123 5.12839 0.23231 1.295510 0.743703 -0.398525
2.92300 0.23815 6.93465 -0.159865 -0.049113 -0.342607
5.10098 7.35049 6.85845 -0.844710 1.219016 -0.309056
2.90133 6.67084 5.43924 -1.129244 0.077140 0.573658
1.18663 5.28333 8.16888 -0.032206 -1.259487 -0.094092
2.63160 0.20566 9.50428 1.271492 -0.921220 -0.013111
5.00314 7.48226 9.54022 0.877677 0.245716 -0.703191
2.80811 6.88876 8.15491 0.496412 0.066877 1.165428
5.22915 0.61332 5.70345 0.026449 0.742314 -0.472468
7.65943 4.84083 1.41384 0.685198 -0.625563 -0.289311
0.38550 2.93367 1.50056 -1.010689 -0.162210 -0.563993
6.67122 2.35454 0.27257 0.334289 -0.010665 -0.677548
5.45577 0.91279 2.92644 1.228715 0.081163 -1.023781
7.88131 5.09427 4.12100 0.373155 -1.435147 -0.567008
0.37315 2.92066 4.17806 -0.810542 0.092548 -0.861344
7.02042 2.85338 3.05235 -0.537820 -0.320171 -0.464861
4.95553 0.68075 10.78238 -0.244270 0.534631 1.182149
7.73941 4.95756 6.70370 -0.531335 -0.267885 0.971152
0.41275 3.18554 6.74164 0.069679 -1.112020 1.348532
6.83158 2.58212 5.59673 -1.045672 0.480975 -0.225268
5.52437 1.00769 8.35465 -0.142011 -2.184040 -1.674310
7.82283 5.06168 9.52812 -0.941618 2.293017 -0.108824
9.21464 3.50864 9.63311 1.989079 -2.370783 -0.428759
7.02130 2.85987 8.15347 -0.535027 -0.544714 1.254123
5.26899 5.02500 5.56355 -0.473809 -1.212186 0.282880
7.80306 9.04725 0.95166 0.699090 -1.244785 -1.147527
0.83580 7.50722 1.56278 0.925180 0.222398 -1.462135
7.05911 6.94067 10.86049 -0.572202 -0.899914 1.063351
5.96117 5.74770 2.85371 0.681300 0.734386 -1.130689
7.55522 0.63333 4.39369 0.295162 0.385686 -0.064448
0.97881 7.51730 4.11308 -0.076814 1.039291 1.520670
7.68758 7.73538 3.12975 -1.041574 1.477700 -0.675564
5.33293 4.87064 0.28949 0.616682 1.998025 0.113226
7.44898 0.58596 6.92648 1.152477 -0.620987 -0.630310
9.62517 7.65776 6.71930 -0.761033 0.855275 0.445551
7.08878 6.86468 5.50765 -0.648391 0.382241 1.441721
6.08743 5.66251 8.16171 0.289044 -0.470754 0.058440
7.67677 0.62581 9.41786 -0.495524 1.687701 2.468952
9.60344 7.51286 9.94451 0.203734 1.198568 -0.361633
7.43126 7.72125 8.38436 0.391798 0.038772 0.034171
7.56373 8.08287 0.82928 -1.233908 0.180257 0.036651
1.59445 4.33928 7.87986 -0.768107 1.792099 0.617716
7.92264 0.87444 2.22826 -0.441484 1.337496 -0.311215
1.27411 8.31335 8.25773 2.403611 0.453765 0.090032
4.92453 4.40055 2.94354 -0.528657 -0.895658 -0.527080
4.60013 4.90324 8.00421 -0.967493 -1.131804 0.692948
7.10260 8.73353 3.15862 0.107417 -1.673928 -0.477073
6.82298 8.82332 8.49522 -0.727416 0.642208 -0.615052
-----------------------------------------------------------------------------------
total drift: -0.005999 0.003706 -0.015077
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.0531136482 eV
energy without entropy= -740.0712572991 energy(sigma->0) = -740.05916153
d Force =-0.2537879E-01[-0.125E+02, 0.125E+02] d Energy =-0.2969446E+00 0.272E+00
d Force = 0.5665091E+02[-0.229E+02, 0.136E+03] d Ewald = 0.1894084E+02 0.377E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 596418 0
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 929 -------------------------------------------
RANDOM_SEED = 569612804 597060 0
--------------------------------------- Ionic step 930 -------------------------------------------
RANDOM_SEED = 569612804 597702 0
--------------------------------------- Ionic step 931 -------------------------------------------
RANDOM_SEED = 569612804 598344 0
--------------------------------------- Ionic step 932 -------------------------------------------
RANDOM_SEED = 569612804 598986 0
--------------------------------------- Ionic step 933 -------------------------------------------
RANDOM_SEED = 569612804 599628 0
--------------------------------------- Ionic step 934 -------------------------------------------
RANDOM_SEED = 569612804 600270 0
--------------------------------------- Ionic step 935 -------------------------------------------
RANDOM_SEED = 569612804 600912 0
--------------------------------------- Ionic step 936 -------------------------------------------
RANDOM_SEED = 569612804 601554 0
--------------------------------------- Ionic step 937 -------------------------------------------
RANDOM_SEED = 569612804 602196 0
--------------------------------------- Ionic step 938 -------------------------------------------
--------------------------------------------
Iteration 938( 1) number of electron 519.9999970 magnetization
--------------------------------------------
Iteration 938( 2) number of electron 519.9999970 magnetization
--------------------------------------------
Iteration 938( 3) number of electron 519.9999970 magnetization
--------------------------------------------
Iteration 938( 4) number of electron 520.0000034 magnetization
--------------------------------------------
Iteration 938( 5) number of electron 520.0000032 magnetization
--------------------------------------------
Iteration 938( 6) number of electron 520.0000030 magnetization
--------------------------------------------
Iteration 938( 7) number of electron 520.0000030 magnetization
--------------------------------------------
Iteration 938( 8) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 938( 9) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 938( 10) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 938( 11) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 938( 12) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 938( 13) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 938( 14) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 938( 15) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 938( 16) number of electron 520.0000031 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -18.5820481 -18.6428538 -15.5523834 -4.4649540 -9.7033701 -9.3838621
in kB -34.4048918 -34.5174743 -28.7954302 -8.2669176 -17.9659097 -17.3743367
external PRESSURE = -32.5725988 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.53 kB
total pressure = -26.04 kB
Total+kin. -28.135 -27.595 -22.389 -8.928 -18.912 -17.257
energy-cutoff : 400.00
volume of cell : 865.33
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.95362 3.83490 0.23584 1.127726 1.809620 -1.130504
1.51562 1.57445 1.45220 0.715180 -0.380897 0.861307
3.75735 3.57565 2.86503 0.170477 1.301132 -0.786349
1.69824 1.58072 4.21985 -0.287692 -0.227354 -0.112424
3.92951 3.85642 5.51720 0.986754 -0.635450 0.259598
1.59859 1.79096 6.83532 1.210915 -0.439067 0.818441
3.85682 3.63545 8.25562 1.162204 -0.792574 0.433460
1.56423 1.77172 9.51556 0.757780 -0.245316 -0.295121
4.52727 8.48004 0.12822 -0.988062 -0.396918 0.302360
1.88058 5.97327 1.61995 2.298545 1.273417 -3.546268
4.02924 8.04871 2.84952 0.183920 -1.176592 0.217943
1.91703 6.00438 4.22896 1.478526 0.316524 -1.598986
4.72670 8.60333 5.57836 -0.218816 -0.273364 0.983426
2.10729 6.06273 6.74602 -1.483353 -0.311755 2.593627
4.05128 8.10331 8.28386 0.861949 0.120940 -1.569154
2.07012 6.02804 9.76176 -0.900434 1.206552 -0.619962
8.77542 4.41189 0.24030 -0.224406 0.883347 -0.295250
5.72446 1.53515 1.27805 0.135635 -0.240859 -1.475786
8.26715 3.92822 2.86230 -0.787528 0.295213 0.426264
6.15116 2.02305 4.21840 -0.442269 -1.930271 -2.790686
8.85368 4.50819 5.44284 -0.661398 -1.439265 1.331013
6.08460 1.72748 6.80384 -2.002541 -0.723748 0.504858
8.17885 4.12929 8.20341 -0.100770 -2.186044 0.300323
6.35597 1.87343 9.52315 -1.650559 0.191911 0.388174
9.34113 8.95443 10.94221 0.360274 -1.290587 0.177448
6.12602 5.99436 1.24613 -0.486407 -0.879429 -0.141265
9.26883 8.97080 3.02862 -0.826471 -1.252791 -0.735600
6.72020 6.58529 4.00346 0.717669 1.382792 -1.915575
9.33656 8.99602 5.62230 0.927516 -0.585516 1.917400
6.20095 5.92191 6.55662 -2.604095 -0.658091 1.888987
8.97409 8.51870 8.22697 -0.033148 -0.709747 0.671724
6.74078 6.57144 9.33302 -1.189771 -0.791859 0.034584
0.83850 0.80558 5.58998 -1.617464 -0.700295 -0.611344
3.04731 4.54630 1.53327 -0.197426 -0.711295 0.389080
4.45157 2.69746 1.40857 0.855613 -0.668470 0.467329
2.35254 2.30691 0.11092 -0.878767 -0.611657 0.472713
0.82910 0.74260 2.92038 -0.880269 0.307601 -0.502657
3.05349 4.55055 4.19625 -0.366480 -0.457597 -0.051120
4.60506 2.79857 4.23169 0.169270 -1.272773 1.309127
2.45499 2.28470 2.81406 0.576342 1.276255 0.407751
0.50982 0.84263 0.16437 0.298984 -0.682790 -0.838024
2.92758 4.51566 6.67870 -0.944502 1.049296 1.346165
4.67785 2.84827 6.89137 0.311535 0.112870 0.487084
2.56842 2.34649 5.58097 -0.443418 -0.121828 -1.788578
0.79669 1.25317 8.12437 0.028731 0.414178 1.821873
3.02176 4.63895 9.80326 0.047299 -0.774415 -1.021236
4.74095 3.02373 9.64666 0.349023 -0.780950 -0.883297
2.59502 2.60845 8.23432 -2.011572 -1.400291 0.528517
0.95559 5.26469 5.45022 0.792626 1.267070 -0.242105
3.48614 9.06621 1.58156 0.554072 0.700454 -1.348904
4.99915 7.40866 1.45570 0.048259 1.131311 -0.613755
2.76984 6.74687 0.22341 0.175803 -0.110875 0.889589
1.09509 5.30624 2.84211 -1.345069 0.095782 1.980348
3.59746 9.09452 4.25944 0.162181 0.828179 0.228335
5.19940 7.66669 4.08262 0.756721 -0.603850 1.337822
2.92623 6.72650 2.85691 0.273984 1.401901 0.895726
1.01185 5.11658 0.26398 -1.277233 -0.029043 0.030834
2.87906 0.19923 6.92494 -0.316414 0.963327 -0.293383
5.08104 7.43208 6.91117 0.244663 0.546330 -1.860880
2.87834 6.75435 5.52085 -0.305351 0.079780 -1.659931
1.06878 5.37071 8.15581 1.823333 -2.423467 0.043017
3.57008 9.15691 9.58539 -0.872086 0.695636 0.410272
5.14668 7.56895 9.51092 0.413852 0.018742 0.480838
2.88814 6.94526 8.27346 -1.585828 -2.501374 -0.415068
5.18287 0.71826 5.62257 0.196028 -0.109714 -0.638812
7.61457 4.85176 1.35802 0.437619 -0.102022 1.537495
9.24732 3.34703 1.63666 1.274645 -0.763536 -0.667379
6.73592 2.45950 0.19617 -0.570005 -0.881973 1.295156
5.47403 0.83055 2.75456 0.522935 1.388371 1.697879
7.89700 5.05573 4.09253 -0.412785 0.690055 0.629475
0.40899 2.94298 4.20128 -0.447468 -0.249845 -0.992363
7.05020 2.85500 3.03499 -1.032190 -0.486470 0.222844
4.93608 0.74649 10.81147 -0.167272 0.317130 0.441757
7.71209 4.89972 6.75952 -0.439936 0.250982 -0.683584
0.43248 3.12479 6.74480 -0.787301 0.573317 0.788070
6.77652 2.54757 5.59026 1.157311 1.890861 0.920637
5.35383 0.89016 8.28651 2.328730 0.912633 -0.474577
7.75907 5.14031 9.52700 1.666278 -0.995943 0.149169
9.31566 3.50104 9.71566 -0.454925 0.256055 -0.711706
7.05180 2.79100 8.30497 0.195013 0.872728 -1.488200
5.20316 4.95135 5.65469 1.528983 1.434083 -0.085654
7.70947 8.99873 0.85902 1.631689 0.768177 0.947286
0.83465 7.58558 1.45280 0.033848 0.286305 2.002557
7.01706 6.87488 0.13386 -0.547963 -0.255213 0.046810
5.93287 5.79174 2.84453 0.913025 -0.082918 0.057290
7.57799 0.64821 4.37463 -0.742778 1.374061 -0.553041
0.91073 7.56625 4.18568 0.753532 -0.463840 0.147696
7.61124 7.74974 3.14794 -0.621032 0.199602 0.029867
5.29343 4.98354 0.29081 -1.039349 -0.290071 -0.041515
7.43383 0.51027 6.84869 -0.201697 1.166601 0.344830
9.63031 7.72807 6.79251 0.838603 -0.772163 -1.224498
7.07621 6.84890 5.56059 0.097477 0.574291 -0.248151
5.98066 5.70115 8.16868 0.771814 -0.227059 -0.124130
7.63174 0.65158 9.46036 -0.436671 0.821122 0.117303
9.67122 7.60017 9.92325 -0.212787 1.260341 -0.220627
7.56656 7.61654 8.41865 0.181820 0.546563 -0.665911
7.29586 8.39270 0.22823 -1.340657 -1.016538 0.059503
1.32227 4.34637 8.07064 -0.036513 2.174441 0.173059
7.77755 1.00451 2.16667 0.424444 -0.032600 0.046863
1.28510 8.56841 8.22748 0.419577 -0.402108 0.120652
4.98552 4.27912 2.92100 -0.315276 0.420752 -0.774583
4.35468 4.86633 8.22529 1.277648 1.946242 -0.335723
6.92018 8.67041 3.10102 0.743225 -1.004455 -0.657776
6.70167 8.97148 8.29733 -0.654336 -0.236452 0.275350
-----------------------------------------------------------------------------------
total drift: -0.018938 0.003495 -0.042536
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.8257476232 eV
energy without entropy= -740.8500110328 energy(sigma->0) = -740.83383543
d Force = 0.8752190E+00[-0.980E+01, 0.116E+02] d Energy = 0.7726340E+00 0.103E+00
d Force =-0.4377661E+02[-0.111E+03, 0.230E+02] d Ewald =-0.6347073E+02 0.197E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 602838 0
maximum distance moved by ions : 0.17E-01
--------------------------------------- Ionic step 939 -------------------------------------------
RANDOM_SEED = 569612804 603480 0
--------------------------------------- Ionic step 940 -------------------------------------------
RANDOM_SEED = 569612804 604122 0
--------------------------------------- Ionic step 941 -------------------------------------------
RANDOM_SEED = 569612804 604764 0
--------------------------------------- Ionic step 942 -------------------------------------------
RANDOM_SEED = 569612804 605406 0
--------------------------------------- Ionic step 943 -------------------------------------------
RANDOM_SEED = 569612804 606048 0
--------------------------------------- Ionic step 944 -------------------------------------------
RANDOM_SEED = 569612804 606690 0
--------------------------------------- Ionic step 945 -------------------------------------------
RANDOM_SEED = 569612804 607332 0
--------------------------------------- Ionic step 946 -------------------------------------------
RANDOM_SEED = 569612804 607974 0
--------------------------------------- Ionic step 947 -------------------------------------------
RANDOM_SEED = 569612804 608616 0
--------------------------------------- Ionic step 948 -------------------------------------------
RANDOM_SEED = 569612804 609258 0
--------------------------------------- Ionic step 949 -------------------------------------------
RANDOM_SEED = 569612804 609900 0
--------------------------------------- Ionic step 950 -------------------------------------------
RANDOM_SEED = 569612804 610542 0
--------------------------------------- Ionic step 951 -------------------------------------------
RANDOM_SEED = 569612804 611184 0
--------------------------------------- Ionic step 952 -------------------------------------------
RANDOM_SEED = 569612804 611826 0
--------------------------------------- Ionic step 953 -------------------------------------------
RANDOM_SEED = 569612804 612468 0
--------------------------------------- Ionic step 954 -------------------------------------------
--------------------------------------------
Iteration 954( 1) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 954( 2) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 954( 3) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 954( 4) number of electron 520.0000131 magnetization
--------------------------------------------
Iteration 954( 5) number of electron 520.0000131 magnetization
--------------------------------------------
Iteration 954( 6) number of electron 520.0000133 magnetization
--------------------------------------------
Iteration 954( 7) number of electron 520.0000133 magnetization
--------------------------------------------
Iteration 954( 8) number of electron 520.0000133 magnetization
--------------------------------------------
Iteration 954( 9) number of electron 520.0000133 magnetization
--------------------------------------------
Iteration 954( 10) number of electron 520.0000133 magnetization
--------------------------------------------
Iteration 954( 11) number of electron 520.0000133 magnetization
--------------------------------------------
Iteration 954( 12) number of electron 520.0000133 magnetization
--------------------------------------------
Iteration 954( 13) number of electron 520.0000133 magnetization
--------------------------------------------
Iteration 954( 14) number of electron 520.0000133 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -4.4795940 -14.0916939 -18.5109086 4.2372223 -9.2937891 -11.5865378
in kB -8.3009284 -26.1126662 -34.3017085 7.8518006 -17.2218907 -21.4704772
external PRESSURE = -22.9051010 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.60 kB
total pressure = -16.30 kB
Total+kin. -3.381 -19.745 -25.789 7.135 -18.473 -20.663
energy-cutoff : 400.00
volume of cell : 864.61
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.95908 3.90681 0.18297 0.364092 -0.438612 0.963146
1.52949 1.53981 1.55531 -0.301143 -0.277962 -0.781787
3.73171 3.63571 2.83736 0.249936 0.025160 -0.701230
1.63423 1.63804 4.14355 -1.154340 -0.590430 1.537906
3.91219 3.84375 5.50141 0.633472 -0.442821 0.436420
1.68766 1.71732 6.89010 -0.075515 0.575862 -0.564494
3.87017 3.76252 8.28370 -1.537838 -3.746866 -0.253437
1.59574 1.73434 9.59516 -0.278488 -0.805183 0.003170
4.49617 8.53910 0.20577 -0.440492 0.295341 -1.621065
1.89166 6.07252 1.57252 0.605686 0.328774 -2.964844
4.04053 8.05703 2.92648 0.730321 1.339813 -0.712863
1.97994 6.09349 4.14879 -1.067136 -1.342339 1.326327
4.67384 8.65607 5.53407 -0.927093 -0.973250 1.852569
2.01606 6.01531 6.73297 -0.542889 0.459791 0.530492
4.01019 8.13641 8.30749 0.763575 -0.881790 0.092216
2.00161 6.08513 9.70237 0.384031 0.146068 0.652506
8.72533 4.41543 0.27192 0.736937 0.646005 0.414319
5.71870 1.53795 1.23262 0.109133 0.274078 -0.811216
8.23399 3.91541 2.91767 -1.024845 -0.786016 0.675903
6.17245 1.97064 4.26895 0.176797 -0.714505 -4.387344
8.80470 4.46431 5.63270 -0.833431 -0.086990 -0.811376
5.89952 1.70755 6.66011 -0.709258 -1.516363 5.293310
8.25761 3.95567 8.29896 0.290444 0.680402 -0.214211
6.31548 2.00017 9.47030 -0.609777 -2.045760 1.102578
9.28534 8.91794 10.99344 -1.137686 -0.284276 -0.215964
6.06202 5.96790 1.35373 -0.325936 -1.056091 -2.786032
9.07910 8.89694 3.08834 -0.511762 -0.035573 -0.385787
6.79709 6.59127 4.06073 0.641358 0.365574 -2.108964
9.35288 9.01031 5.75498 -0.972373 0.642726 -1.603419
6.03694 5.96287 6.62429 0.537739 -0.026823 1.019886
8.95136 8.56976 8.29509 -3.224855 -0.519719 0.661927
6.73999 6.48791 9.41102 0.737268 1.828180 -0.282750
0.74899 0.77947 5.46403 0.552600 0.589413 1.354267
2.89193 4.52543 1.50658 1.548730 -0.209496 0.349006
4.46692 2.70398 1.35881 -0.389780 0.989337 0.699368
2.38799 2.13913 0.23846 -1.036693 0.881606 -1.978920
0.79346 0.73123 2.91011 0.866927 1.209148 -0.270774
2.99995 4.50195 4.16839 0.250493 0.984135 0.024996
4.63658 2.81517 4.25581 -0.474825 -0.795429 0.782579
2.44908 2.39624 2.87091 0.155258 -0.325264 -0.857478
0.42849 0.70229 0.06767 2.214613 1.600508 0.546898
2.97323 4.51910 6.77065 -1.015727 1.117584 0.250500
4.63757 2.88960 6.98181 -0.016324 -0.792530 -1.423885
2.42925 2.44792 5.48868 0.264974 -1.168343 0.794782
0.81890 1.27893 8.17534 -0.410638 -1.526132 1.270782
3.02816 4.61215 9.73014 0.194563 -0.410443 0.265692
4.84910 2.97976 9.53743 -1.258564 0.827627 0.543262
2.48421 2.68831 8.29088 1.441272 -0.557196 0.230104
0.99745 5.17611 5.39041 0.542979 1.312446 0.888960
3.50284 9.11157 1.57376 0.328450 -0.523226 1.018792
5.05863 7.53148 1.46389 -0.305244 -0.745191 1.767334
2.78818 6.80223 0.18706 -0.779050 -0.912724 0.766362
1.03593 5.55445 2.83301 -0.512882 -1.186546 1.546008
2.80219 0.23518 4.18855 -0.325306 0.673062 -0.250892
5.11299 7.68361 4.22859 1.976798 -1.776900 -1.274926
2.90231 6.88074 2.95628 0.942085 -0.039102 -1.337023
0.98179 5.15889 0.26929 -0.995062 0.255298 -0.651612
2.77121 0.18767 6.90534 0.163110 1.646697 -0.512882
5.01749 7.47125 6.83069 0.200037 0.009051 0.293692
2.85326 6.71135 5.50710 -0.337039 0.220636 -1.040251
1.22740 5.28705 8.23905 -1.650573 2.370793 -0.322359
3.49279 9.15912 9.66865 0.014465 0.232304 -0.896077
5.15108 7.62785 9.56340 -0.240395 -0.025833 -0.436439
2.88861 6.88202 8.26745 -0.558649 -0.513938 -0.098246
5.10248 0.72884 5.58301 0.298242 -0.029269 -0.790090
7.54706 4.74181 1.47621 0.810097 0.560810 -0.121449
0.35558 2.92404 1.47703 -0.682646 0.001830 0.802329
6.69760 2.46722 0.25162 0.134706 -0.607528 -0.742099
5.62157 0.92087 2.76689 -1.569827 -0.033710 0.689547
7.80668 5.07880 4.17259 0.653490 0.069517 0.349645
0.32595 2.93733 4.15912 -0.387844 0.302623 0.150409
7.02237 2.80925 3.10869 0.326826 1.424759 -0.641253
4.90105 0.79984 10.83398 -0.213412 -0.632754 -0.062818
7.68573 4.94375 6.92431 1.203711 -0.857851 -1.304298
0.41320 3.04006 6.84204 -0.604047 1.137143 -0.658077
6.66597 2.63535 5.64655 1.654639 1.621858 0.186972
5.47745 0.81128 8.14807 -0.472492 1.194752 0.193593
7.90301 5.15483 9.63062 0.065108 -1.086273 -0.591583
0.34321 3.00524 9.64980 -0.771678 0.878433 -0.304370
7.08902 2.82176 8.27455 -0.355489 0.323642 0.111529
5.17733 4.97183 5.65641 0.599339 0.923047 0.069801
7.71470 8.99664 1.00708 -0.671959 -0.412914 -0.651879
0.81271 7.64098 1.53434 0.781581 -1.180069 -0.148396
6.93126 6.78407 0.21530 0.558860 0.321435 0.276820
5.96402 5.80629 2.89173 -0.235451 0.889047 2.344734
7.40713 0.72155 4.38423 1.403320 -1.225844 1.867277
0.84577 7.61767 4.19917 0.497429 -0.633796 1.122761
7.55129 7.78818 3.06519 0.069365 -1.089410 0.922271
5.15664 5.05162 0.32964 0.319615 0.269726 0.171702
7.51291 0.61262 6.90825 -0.122836 -0.124841 -0.762244
9.64982 7.68451 6.80271 0.263113 -0.310800 0.374097
7.06913 6.82529 5.61398 -0.636444 0.737895 0.925165
6.03341 5.65752 8.26158 -0.595376 0.527076 -1.066095
7.51488 0.66753 9.50916 0.413871 -0.002426 -0.001909
9.61250 7.62863 9.90342 -0.250404 0.530942 0.437399
7.53207 7.62084 8.39691 -0.527556 -0.754118 0.656236
7.17969 8.14377 0.96740 0.643875 0.423264 -0.748048
1.66003 4.48487 8.03451 0.891211 -3.187155 0.208740
7.86828 1.05840 2.26888 -0.132096 0.332048 -0.451258
1.24410 8.51694 8.27420 2.314197 0.601876 -0.088250
4.99429 4.26339 2.86160 -0.357103 0.681292 -0.664896
4.53380 4.87136 8.24651 1.450758 2.661604 -0.284030
6.91117 8.79573 2.83206 -0.235184 -0.108010 0.963425
6.57885 8.71667 8.29041 0.820849 1.423353 -0.060382
-----------------------------------------------------------------------------------
total drift: -0.011104 0.008957 0.078544
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.9071910828 eV
energy without entropy= -740.9340669446 energy(sigma->0) = -740.91614970
d Force =-0.2067134E-01[-0.108E+02, 0.107E+02] d Energy = 0.8144346E-01-0.102E+00
d Force =-0.4321037E+02[-0.104E+03, 0.179E+02] d Ewald =-0.3339808E+02-0.981E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 613110 0
maximum distance moved by ions : 0.92E-02
--------------------------------------- Ionic step 955 -------------------------------------------
RANDOM_SEED = 569612804 613752 0
--------------------------------------- Ionic step 956 -------------------------------------------
RANDOM_SEED = 569612804 614394 0
--------------------------------------- Ionic step 957 -------------------------------------------
RANDOM_SEED = 569612804 615036 0
--------------------------------------- Ionic step 958 -------------------------------------------
RANDOM_SEED = 569612804 615678 0
--------------------------------------- Ionic step 959 -------------------------------------------
RANDOM_SEED = 569612804 616320 0
--------------------------------------- Ionic step 960 -------------------------------------------
RANDOM_SEED = 569612804 616962 0
--------------------------------------- Ionic step 961 -------------------------------------------
RANDOM_SEED = 569612804 617604 0
--------------------------------------- Ionic step 962 -------------------------------------------
RANDOM_SEED = 569612804 618246 0
--------------------------------------- Ionic step 963 -------------------------------------------
RANDOM_SEED = 569612804 618888 0
--------------------------------------- Ionic step 964 -------------------------------------------
RANDOM_SEED = 569612804 619530 0
--------------------------------------- Ionic step 965 -------------------------------------------
RANDOM_SEED = 569612804 620172 0
--------------------------------------- Ionic step 966 -------------------------------------------
RANDOM_SEED = 569612804 620814 0
--------------------------------------- Ionic step 967 -------------------------------------------
RANDOM_SEED = 569612804 621456 0
--------------------------------------- Ionic step 968 -------------------------------------------
RANDOM_SEED = 569612804 622098 0
--------------------------------------- Ionic step 969 -------------------------------------------
RANDOM_SEED = 569612804 622740 0
--------------------------------------- Ionic step 970 -------------------------------------------
RANDOM_SEED = 569612804 623382 0
--------------------------------------- Ionic step 971 -------------------------------------------
RANDOM_SEED = 569612804 624024 0
--------------------------------------- Ionic step 972 -------------------------------------------
--------------------------------------------
Iteration 972( 1) number of electron 520.0000133 magnetization
--------------------------------------------
Iteration 972( 2) number of electron 520.0000133 magnetization
--------------------------------------------
Iteration 972( 3) number of electron 520.0000133 magnetization
--------------------------------------------
Iteration 972( 4) number of electron 519.9999838 magnetization
--------------------------------------------
Iteration 972( 5) number of electron 519.9999835 magnetization
--------------------------------------------
Iteration 972( 6) number of electron 519.9999833 magnetization
--------------------------------------------
Iteration 972( 7) number of electron 519.9999834 magnetization
--------------------------------------------
Iteration 972( 8) number of electron 519.9999834 magnetization
--------------------------------------------
Iteration 972( 9) number of electron 519.9999834 magnetization
--------------------------------------------
Iteration 972( 10) number of electron 519.9999834 magnetization
--------------------------------------------
Iteration 972( 11) number of electron 519.9999834 magnetization
--------------------------------------------
Iteration 972( 12) number of electron 519.9999834 magnetization
--------------------------------------------
Iteration 972( 13) number of electron 519.9999834 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 0.3996146 -10.8431498 -15.7520595 -5.9337735 -7.5482156 -6.6353730
in kB 0.7444350 -20.1995138 -29.3442355 -11.0539226 -14.0614386 -12.3609200
external PRESSURE = -16.2664381 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.54 kB
total pressure = -9.73 kB
Total+kin. 7.848 -14.512 -22.512 -11.537 -14.595 -12.983
energy-cutoff : 400.00
volume of cell : 860.05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.89375 3.91924 0.16013 -0.109453 -1.562731 0.035807
1.54561 1.62674 1.51097 0.478767 -0.565716 -0.271222
3.69503 3.63647 2.81451 0.825601 0.278844 0.479620
1.60615 1.65836 4.18433 1.284262 1.080980 2.037515
3.95493 3.90035 5.53812 -1.106512 -0.099931 -0.016668
1.58011 1.67261 6.86520 1.001000 1.367404 0.152619
3.80551 3.71383 8.26944 0.581060 1.064066 -0.515044
1.58733 1.71864 9.53287 1.514769 0.367429 1.548574
4.53725 8.49568 0.23543 -1.106990 1.374795 -3.233338
1.93704 5.96930 1.45181 -1.001490 0.343602 -0.198376
4.12549 8.06512 2.88937 -0.209471 0.721890 -0.089393
2.03849 6.04027 4.05481 -1.447922 -0.038298 1.724961
4.63587 8.56514 5.52419 0.392932 1.411227 2.006324
1.96127 6.05253 6.74680 -0.548794 0.242293 -1.440315
4.00626 8.09939 8.19806 0.357798 0.694157 2.290412
1.99653 6.17370 9.67980 -0.636486 -2.261745 -1.038731
8.73222 4.46429 0.30696 0.290356 -0.203790 -1.679164
5.67783 1.60984 1.27923 0.544960 -1.468010 -1.543595
8.24368 3.96471 2.97903 -0.688067 0.031526 -0.361221
6.10508 1.90494 4.20667 0.162586 1.422405 -0.586997
8.75338 4.61545 5.58417 -0.698343 -1.862065 -0.083759
5.89092 1.71283 6.71516 -0.395162 -0.136728 2.080576
8.21389 4.03313 8.26969 -0.166080 0.280901 -0.304591
6.22436 2.05825 9.51159 0.754958 -0.264759 0.836063
9.31976 8.97390 10.99173 -1.037223 0.932727 0.546280
6.05193 5.87923 1.29576 0.513001 0.013242 0.077725
9.05818 8.78770 3.07500 -0.467994 -0.758867 -1.221668
6.74323 6.61006 4.05635 0.395078 0.542979 -0.506805
9.25057 9.06474 5.72819 -0.479072 0.018325 -1.145384
6.00848 6.08199 6.60421 1.568552 -0.667947 1.438510
8.91738 8.63112 8.29006 1.834336 1.114331 0.313582
6.82002 6.55766 9.34933 -1.622372 0.937707 -0.955692
0.67961 0.83660 5.55425 0.059502 -0.444118 0.233708
2.91323 4.48732 1.48202 0.447649 0.471633 -0.142909
4.44269 2.72317 1.28975 -0.132824 0.396374 1.743681
2.34090 2.34904 0.12183 -0.515183 -0.794282 0.299040
0.83307 0.87583 3.00244 -0.911211 -0.834979 -2.940409
3.06214 4.63132 4.18794 0.079914 -0.644117 -0.415313
4.51629 2.78273 4.22314 1.008872 -0.021847 1.242519
2.49425 2.41902 2.85270 -0.891892 -0.259290 -0.251128
0.64444 0.74460 0.10860 -0.984119 -0.237216 0.642454
2.72038 4.53117 6.70342 2.003408 -0.145430 -0.078285
4.55579 2.89714 6.86028 0.432113 0.024529 0.310178
2.42398 2.40201 5.56907 -0.501425 -0.983110 -1.448349
0.81603 1.20153 8.22804 -1.142516 -0.431416 -1.680235
2.95052 4.59055 9.72287 0.172794 0.926785 -0.894338
4.84464 3.14076 9.55515 -1.361511 0.116793 0.281390
2.60097 2.56477 8.30939 -0.869328 -0.736995 -0.231370
0.91055 5.24810 5.34822 2.506048 2.850311 0.292273
2.72992 0.21682 1.49164 0.738513 -0.795053 0.361679
5.03148 7.47251 1.47862 0.108253 -0.013618 0.945370
2.74591 6.76030 0.17869 1.188600 -0.155121 1.007295
1.06982 5.37384 2.71851 0.735998 0.708905 2.369439
2.89734 0.18290 4.14512 -1.831399 1.472423 -0.279683
5.23871 7.66172 4.22426 0.328652 -1.524091 -1.456171
3.00292 6.85302 2.82245 -0.839897 -0.599982 0.220036
0.90416 5.15930 0.22092 1.169684 0.496369 0.017292
2.85062 0.32987 6.86128 -0.582182 -0.921104 0.168452
5.05197 7.56328 6.89843 -0.629905 -0.512115 -0.515083
2.83227 6.82816 5.45717 -0.517502 -0.843616 0.509600
1.10690 5.31759 8.24259 0.882986 -1.050906 -0.372126
3.47307 9.10252 9.59711 0.431079 0.667069 0.232411
5.09814 7.59581 9.56025 0.662949 0.062651 -0.653915
2.85039 6.86605 8.22720 -0.241501 -0.368379 -0.526232
5.11790 0.68853 5.65808 -0.356487 -0.357100 -1.570560
7.61536 4.90031 1.45035 -1.022577 -0.362763 1.249637
0.28848 2.92045 1.46353 0.023152 -0.395877 1.063229
6.69738 2.44257 0.24357 0.275813 0.414231 0.846464
5.38217 0.90461 2.83813 1.399301 0.353098 -0.166807
7.81009 5.19305 4.13797 0.449199 -0.515637 0.699750
0.37768 3.02999 4.21214 -1.207675 -0.124035 -0.864221
6.99225 2.89316 3.10476 -0.558219 -0.437032 -0.337736
4.97127 0.77009 10.78811 -1.809871 0.155006 0.006009
7.60200 4.93014 6.75823 -0.073659 0.036586 1.098773
0.42330 3.14047 6.85249 -0.602084 -0.332078 0.185426
6.64428 2.62006 5.64090 0.790505 0.474093 -1.556870
5.42581 1.12796 8.30143 -0.236823 -2.310101 0.160080
7.78218 5.19066 9.61806 0.753892 -1.289554 -1.022796
0.35055 3.10317 9.55071 -0.771811 -0.143534 0.333782
6.98209 2.95521 8.35309 0.668858 0.324409 -0.884244
5.14008 5.10059 5.68858 -0.262728 -0.119392 -0.764778
7.66458 9.02930 0.84583 0.663598 -0.966555 1.701662
0.77071 7.49180 1.49189 0.730113 0.729296 1.259360
6.93813 6.84306 0.20767 -0.619851 -0.303178 0.344299
5.92083 5.76681 2.91058 0.187623 1.071285 -0.313694
7.46015 0.67700 4.32434 -0.657295 0.836445 1.755058
0.85052 7.54592 4.19743 1.012196 -0.062382 -0.363806
7.51430 7.78098 3.14440 0.555699 0.965284 -0.490226
5.07628 5.01963 0.33105 1.744271 1.492312 0.498473
7.32809 0.61713 6.93441 1.432961 0.439896 -1.629944
9.52047 7.75251 6.69329 0.731873 -0.571622 2.188003
7.01940 7.00007 5.65120 -0.317842 -0.665328 -0.539525
5.90485 5.74258 8.20334 1.922456 1.200624 0.791187
7.63446 0.74142 9.43974 -0.068445 0.962218 0.508341
9.62420 7.65413 10.06454 -0.607191 1.081709 -1.953886
7.59279 7.73807 8.44334 -2.684448 -2.740815 1.077734
7.15683 8.10580 0.66135 0.914458 0.910548 -0.058467
1.52648 4.34011 8.20790 -0.942926 2.103133 0.041542
7.90206 0.98972 2.19338 -0.012631 0.043676 -0.059961
1.42594 8.38469 8.31440 -1.462605 -0.535635 -0.750486
4.89546 4.36647 2.84375 -0.164862 -0.028543 -0.664025
4.37793 5.01914 8.01656 -0.460255 -1.046415 0.318987
6.89763 8.89213 3.08742 -0.642806 -1.212225 -0.486594
6.60784 9.13222 8.63730 -0.495746 0.709901 -0.966856
-----------------------------------------------------------------------------------
total drift: 0.000334 0.011251 0.050191
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.8950457567 eV
energy without entropy= -740.9305214571 energy(sigma->0) = -740.90687099
d Force =-0.1752143E+00[-0.112E+02, 0.108E+02] d Energy =-0.1214533E-01-0.163E+00
d Force = 0.3318109E+02[-0.631E+02, 0.129E+03] d Ewald = 0.7557780E+02-0.424E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 624666 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 973 -------------------------------------------
RANDOM_SEED = 569612804 625308 0
--------------------------------------- Ionic step 974 -------------------------------------------
RANDOM_SEED = 569612804 625950 0
--------------------------------------- Ionic step 975 -------------------------------------------
RANDOM_SEED = 569612804 626592 0
--------------------------------------- Ionic step 976 -------------------------------------------
RANDOM_SEED = 569612804 627234 0
--------------------------------------- Ionic step 977 -------------------------------------------
RANDOM_SEED = 569612804 627876 0
--------------------------------------- Ionic step 978 -------------------------------------------
RANDOM_SEED = 569612804 628518 0
--------------------------------------- Ionic step 979 -------------------------------------------
RANDOM_SEED = 569612804 629160 0
--------------------------------------- Ionic step 980 -------------------------------------------
RANDOM_SEED = 569612804 629802 0
--------------------------------------- Ionic step 981 -------------------------------------------
RANDOM_SEED = 569612804 630444 0
--------------------------------------- Ionic step 982 -------------------------------------------
RANDOM_SEED = 569612804 631086 0
--------------------------------------- Ionic step 983 -------------------------------------------
RANDOM_SEED = 569612804 631728 0
--------------------------------------- Ionic step 984 -------------------------------------------
RANDOM_SEED = 569612804 632370 0
--------------------------------------- Ionic step 985 -------------------------------------------
RANDOM_SEED = 569612804 633012 0
--------------------------------------- Ionic step 986 -------------------------------------------
RANDOM_SEED = 569612804 633654 0
--------------------------------------- Ionic step 987 -------------------------------------------
RANDOM_SEED = 569612804 634296 0
--------------------------------------- Ionic step 988 -------------------------------------------
RANDOM_SEED = 569612804 634938 0
--------------------------------------- Ionic step 989 -------------------------------------------
RANDOM_SEED = 569612804 635580 0
--------------------------------------- Ionic step 990 -------------------------------------------
RANDOM_SEED = 569612804 636222 0
--------------------------------------- Ionic step 991 -------------------------------------------
RANDOM_SEED = 569612804 636864 0
--------------------------------------- Ionic step 992 -------------------------------------------
RANDOM_SEED = 569612804 637506 0
--------------------------------------- Ionic step 993 -------------------------------------------
RANDOM_SEED = 569612804 638148 0
--------------------------------------- Ionic step 994 -------------------------------------------
RANDOM_SEED = 569612804 638790 0
--------------------------------------- Ionic step 995 -------------------------------------------
RANDOM_SEED = 569612804 639432 0
--------------------------------------- Ionic step 996 -------------------------------------------
RANDOM_SEED = 569612804 640074 0
--------------------------------------- Ionic step 997 -------------------------------------------
RANDOM_SEED = 569612804 640716 0
--------------------------------------- Ionic step 998 -------------------------------------------
RANDOM_SEED = 569612804 641358 0
--------------------------------------- Ionic step 999 -------------------------------------------
RANDOM_SEED = 569612804 642000 0
--------------------------------------- Ionic step 1000 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: 6.29924 -14.01651 -9.44152 0.93679 -4.68744 -12.46557
in kB 11.78283 -26.21808 -17.66051 1.75228 -8.76792 -23.31704
external pressure = -10.70 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 7.28 kB
total pressure = -3.42 kB
Total+kin. 19.257 -19.950 -9.558 1.528 -9.174 -23.277
volume of cell : 856.54
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
4.03925 3.82110 0.24213 -0.815670 1.088057 -1.446910
1.55141 1.72920 1.48449 -1.029461 -2.439244 -0.236014
3.78525 3.53256 2.87961 0.073573 0.160023 -1.428346
1.53788 1.66507 4.14113 -0.678412 -2.602797 -0.849502
3.98871 3.97668 5.52927 1.304094 -0.809032 0.359407
1.61146 1.79909 6.75877 -0.600281 -1.375623 2.176571
3.88982 3.72744 8.17263 0.455993 1.227524 1.447877
1.63947 1.83444 9.44496 -1.648799 -1.300682 -0.387717
4.45739 8.55833 0.15446 -1.216805 -0.013118 -0.387583
1.85925 6.05981 1.52048 0.997307 0.923142 -0.683523
4.09361 8.06342 2.86242 -0.021454 0.090809 -0.014180
2.00474 5.94431 4.17740 -0.437518 1.031610 -1.242193
4.62711 8.70934 5.49788 1.428417 -0.977507 1.776347
1.86676 6.07985 6.73152 -0.159796 -0.297315 1.377022
4.03887 8.11765 8.17298 -0.924612 0.173720 -0.072704
2.02574 6.14007 9.64857 0.812450 -0.215232 0.705897
8.68900 4.51453 0.21802 0.342708 -0.338770 0.606568
5.70242 1.38372 1.28931 0.636166 0.822822 -0.699743
8.18458 3.96370 2.88766 -1.389647 -1.186730 0.356730
6.10148 1.96232 4.24902 1.113422 -1.044585 -0.412321
8.74049 4.43432 5.51299 -0.703216 1.198568 0.723691
6.02250 1.75342 6.83398 0.223837 0.136102 -2.113774
8.18585 4.00635 8.26796 0.431893 0.154614 -0.444156
6.16465 2.04413 9.52916 0.566322 -0.060959 1.203932
9.27006 9.12428 10.90716 1.213792 -0.537669 1.095320
6.09962 5.93271 1.35532 -0.361171 -0.775994 -1.708235
9.05097 8.77457 3.06266 -0.870237 2.365360 -1.634101
6.78224 6.62706 4.08387 -1.120063 -0.827551 -1.778155
9.27646 8.97806 5.70545 -0.576840 1.112525 -0.438290
6.17721 5.96538 6.68470 -0.473200 0.521149 -3.546034
8.86165 8.68630 8.31559 0.889474 -0.113639 -0.340167
6.73741 6.66180 9.33875 0.733155 0.337282 1.874955
0.66079 0.84184 5.52726 0.700942 -0.332985 -0.478073
3.05092 4.46205 1.43701 -0.486981 0.900119 2.044735
4.46687 2.61252 1.44542 -0.103715 -0.473438 0.228272
2.25225 2.46600 0.08666 0.464921 -0.422689 0.752978
0.81973 0.76836 2.81423 0.274523 1.275307 0.492352
3.06883 4.52811 4.16575 0.094840 0.452059 0.322898
4.54817 2.66925 4.25420 -0.761752 1.110596 0.597610
2.42927 2.43730 2.90542 0.015489 -0.013347 -1.398593
0.51768 0.89176 0.13681 0.641568 -0.718968 -0.061431
3.02739 4.65211 6.82476 0.307862 -0.802484 -0.934450
4.63372 2.80281 6.85811 -1.465388 0.977098 0.285368
2.40682 2.34428 5.41700 0.458135 1.271800 0.464482
0.79803 1.27787 8.08527 1.186781 0.579567 1.089368
3.09689 4.69231 9.59174 -0.194630 0.448112 1.067307
4.62925 2.85151 9.68102 0.413720 0.844549 -1.495383
2.50235 2.79602 8.21037 -1.181888 -1.746654 -0.275022
0.97997 5.17360 5.47771 -0.349235 -0.602697 -1.171263
2.72171 0.29540 1.40364 1.261443 -1.249781 0.773108
5.11286 7.50298 1.53087 -0.863128 0.849157 -1.340255
2.75505 6.79202 0.30503 0.439280 -0.376677 -2.050356
1.03233 5.50998 2.81498 0.633766 -1.140159 1.460614
3.60428 9.10277 4.18936 -0.754378 1.522330 0.504380
5.21087 7.65760 4.20848 0.372951 -0.502140 -0.769785
2.94253 6.88515 2.79573 -0.346227 -1.138327 1.324780
0.91972 5.22343 0.18515 0.101988 -0.416534 0.136178
2.92037 0.42377 6.93135 -0.158048 -0.787462 -1.324766
4.98547 7.45874 6.83201 -0.562564 0.901428 -0.109132
2.77777 6.65350 5.51111 0.412522 1.164636 -0.938859
1.13334 5.34755 8.17368 0.605430 -1.413803 0.351497
2.64442 0.30965 9.43186 1.290646 -0.889469 0.684709
5.12589 7.69830 9.48312 -0.028233 -0.698883 0.068914
2.78171 6.92870 8.25430 1.130723 0.834882 -1.042552
5.17196 0.69557 5.56989 0.561439 0.886533 0.859726
7.61926 4.91015 1.54714 -0.077237 0.128301 -1.327726
9.23547 3.39797 1.64744 -0.150471 1.122015 -0.126286
6.63596 2.41327 0.33803 -0.105123 -0.207486 -0.181204
5.50931 0.78558 2.82156 -0.932995 -0.071116 1.081971
7.87340 5.18732 4.09783 0.118110 -0.868498 1.195388
9.22648 3.36121 4.20344 -0.003463 1.027626 1.713775
6.94326 2.87353 3.13081 0.428489 0.640667 -0.900104
4.97871 0.68488 10.72118 -0.314891 0.437039 0.318931
7.60486 4.92207 6.80908 0.949561 -0.395669 -0.084971
0.35229 3.09184 6.79162 -0.196494 0.541091 -1.000945
6.68001 2.73881 5.62646 0.423339 -0.933649 0.490758
5.51044 0.99057 8.29814 -1.082273 0.598318 -0.359527
7.86315 5.17182 9.53973 -1.168623 1.867237 -0.268082
9.10066 3.44869 9.69626 1.553876 0.102968 -0.119220
6.90964 2.97690 8.31784 -1.056384 -0.618726 -0.495896
5.28522 5.04030 5.61460 -0.021920 0.443418 0.201459
7.71125 8.95135 0.98248 -0.747311 0.017601 -0.819268
0.77356 7.59183 1.46311 0.590479 -0.246693 0.431212
7.06244 6.83007 0.24514 -1.132809 -0.041649 -0.628185
5.87736 5.79872 2.91585 0.527659 0.636640 1.673531
7.38623 0.65399 4.41648 0.721591 0.104963 0.260905
0.93680 7.65068 4.19485 0.622168 -1.368576 0.639601
7.59382 7.70325 3.10021 -0.571049 0.191306 0.447133
5.34470 4.93567 0.22464 -0.078229 1.049048 1.416355
7.48675 0.72551 6.90172 -0.857104 0.002614 0.007459
9.44191 7.66503 6.83406 0.849417 0.145574 -0.860894
7.09486 6.93078 5.63323 -0.418857 -0.009750 0.964351
6.02667 5.80972 8.24312 -0.212755 0.059772 0.289395
7.58438 0.91918 9.48426 0.227912 -1.409486 -0.176804
9.67291 7.79802 9.88136 -1.428635 1.027539 -0.167569
7.46197 7.80342 8.36213 -0.567014 -0.928904 1.801727
7.27135 8.02680 0.70141 0.319206 0.255445 -0.391096
1.71157 4.48852 8.17503 -0.892529 0.399169 0.028336
7.76825 1.04593 2.08329 0.781164 -0.681511 2.114614
1.21494 8.58351 8.06026 1.303597 0.296370 0.450462
5.03270 4.16314 2.83423 0.106458 0.613272 -0.053760
4.79341 4.82079 8.26769 -0.587508 -1.342586 -0.295771
6.71339 8.63699 3.08043 1.121751 0.639931 -0.555209
6.71609 8.99832 8.56296 -0.349323 0.057836 -0.674870
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = -740.49437873 eV
ML energy without entropy= -740.49437873 ML energy(sigma->0) = -740.49437873
RANDOM_SEED = 569612804 642642 0
mean value of Nose-termostat : 1.000 mean value of : 394.309
mean temperature /<1/S> : 394.309
--------------------------------------- Ionic step 1001 -------------------------------------------
RANDOM_SEED = 569612804 643284 0
--------------------------------------- Ionic step 1002 -------------------------------------------
RANDOM_SEED = 569612804 643926 0
--------------------------------------- Ionic step 1003 -------------------------------------------
RANDOM_SEED = 569612804 644568 0
--------------------------------------- Ionic step 1004 -------------------------------------------
RANDOM_SEED = 569612804 645210 0
--------------------------------------- Ionic step 1005 -------------------------------------------
RANDOM_SEED = 569612804 645852 0
--------------------------------------- Ionic step 1006 -------------------------------------------
RANDOM_SEED = 569612804 646494 0
--------------------------------------- Ionic step 1007 -------------------------------------------
RANDOM_SEED = 569612804 647136 0
--------------------------------------- Ionic step 1008 -------------------------------------------
RANDOM_SEED = 569612804 647778 0
--------------------------------------- Ionic step 1009 -------------------------------------------
RANDOM_SEED = 569612804 648420 0
--------------------------------------- Ionic step 1010 -------------------------------------------
RANDOM_SEED = 569612804 649062 0
--------------------------------------- Ionic step 1011 -------------------------------------------
RANDOM_SEED = 569612804 649704 0
--------------------------------------- Ionic step 1012 -------------------------------------------
RANDOM_SEED = 569612804 650346 0
--------------------------------------- Ionic step 1013 -------------------------------------------
RANDOM_SEED = 569612804 650988 0
--------------------------------------- Ionic step 1014 -------------------------------------------
RANDOM_SEED = 569612804 651630 0
--------------------------------------- Ionic step 1015 -------------------------------------------
RANDOM_SEED = 569612804 652272 0
--------------------------------------- Ionic step 1016 -------------------------------------------
RANDOM_SEED = 569612804 652914 0
--------------------------------------- Ionic step 1017 -------------------------------------------
RANDOM_SEED = 569612804 653556 0
--------------------------------------- Ionic step 1018 -------------------------------------------
RANDOM_SEED = 569612804 654198 0
--------------------------------------- Ionic step 1019 -------------------------------------------
RANDOM_SEED = 569612804 654840 0
--------------------------------------- Ionic step 1020 -------------------------------------------
RANDOM_SEED = 569612804 655482 0
--------------------------------------- Ionic step 1021 -------------------------------------------
RANDOM_SEED = 569612804 656124 0
--------------------------------------- Ionic step 1022 -------------------------------------------
RANDOM_SEED = 569612804 656766 0
--------------------------------------- Ionic step 1023 -------------------------------------------
RANDOM_SEED = 569612804 657408 0
--------------------------------------- Ionic step 1024 -------------------------------------------
RANDOM_SEED = 569612804 658050 0
--------------------------------------- Ionic step 1025 -------------------------------------------
RANDOM_SEED = 569612804 658692 0
--------------------------------------- Ionic step 1026 -------------------------------------------
RANDOM_SEED = 569612804 659334 0
--------------------------------------- Ionic step 1027 -------------------------------------------
RANDOM_SEED = 569612804 659976 0
--------------------------------------- Ionic step 1028 -------------------------------------------
RANDOM_SEED = 569612804 660618 0
--------------------------------------- Ionic step 1029 -------------------------------------------
RANDOM_SEED = 569612804 661260 0
--------------------------------------- Ionic step 1030 -------------------------------------------
RANDOM_SEED = 569612804 661902 0
--------------------------------------- Ionic step 1031 -------------------------------------------
RANDOM_SEED = 569612804 662544 0
--------------------------------------- Ionic step 1032 -------------------------------------------
RANDOM_SEED = 569612804 663186 0
--------------------------------------- Ionic step 1033 -------------------------------------------
RANDOM_SEED = 569612804 663828 0
--------------------------------------- Ionic step 1034 -------------------------------------------
RANDOM_SEED = 569612804 664470 0
--------------------------------------- Ionic step 1035 -------------------------------------------
RANDOM_SEED = 569612804 665112 0
--------------------------------------- Ionic step 1036 -------------------------------------------
RANDOM_SEED = 569612804 665754 0
--------------------------------------- Ionic step 1037 -------------------------------------------
RANDOM_SEED = 569612804 666396 0
--------------------------------------- Ionic step 1038 -------------------------------------------
RANDOM_SEED = 569612804 667038 0
--------------------------------------- Ionic step 1039 -------------------------------------------
RANDOM_SEED = 569612804 667680 0
--------------------------------------- Ionic step 1040 -------------------------------------------
RANDOM_SEED = 569612804 668322 0
--------------------------------------- Ionic step 1041 -------------------------------------------
RANDOM_SEED = 569612804 668964 0
--------------------------------------- Ionic step 1042 -------------------------------------------
RANDOM_SEED = 569612804 669606 0
--------------------------------------- Ionic step 1043 -------------------------------------------
RANDOM_SEED = 569612804 670248 0
--------------------------------------- Ionic step 1044 -------------------------------------------
RANDOM_SEED = 569612804 670890 0
--------------------------------------- Ionic step 1045 -------------------------------------------
RANDOM_SEED = 569612804 671532 0
--------------------------------------- Ionic step 1046 -------------------------------------------
RANDOM_SEED = 569612804 672174 0
--------------------------------------- Ionic step 1047 -------------------------------------------
RANDOM_SEED = 569612804 672816 0
--------------------------------------- Ionic step 1048 -------------------------------------------
RANDOM_SEED = 569612804 673458 0
--------------------------------------- Ionic step 1049 -------------------------------------------
RANDOM_SEED = 569612804 674100 0
--------------------------------------- Ionic step 1050 -------------------------------------------
RANDOM_SEED = 569612804 674742 0
--------------------------------------- Ionic step 1051 -------------------------------------------
RANDOM_SEED = 569612804 675384 0
--------------------------------------- Ionic step 1052 -------------------------------------------
RANDOM_SEED = 569612804 676026 0
--------------------------------------- Ionic step 1053 -------------------------------------------
--------------------------------------------
Iteration 1053( 1) number of electron 519.9999834 magnetization
--------------------------------------------
Iteration 1053( 2) number of electron 519.9999834 magnetization
--------------------------------------------
Iteration 1053( 3) number of electron 519.9999834 magnetization
--------------------------------------------
Iteration 1053( 4) number of electron 519.9999635 magnetization
--------------------------------------------
Iteration 1053( 5) number of electron 519.9999636 magnetization
--------------------------------------------
Iteration 1053( 6) number of electron 519.9999639 magnetization
--------------------------------------------
Iteration 1053( 7) number of electron 519.9999639 magnetization
--------------------------------------------
Iteration 1053( 8) number of electron 519.9999639 magnetization
--------------------------------------------
Iteration 1053( 9) number of electron 519.9999639 magnetization
--------------------------------------------
Iteration 1053( 10) number of electron 519.9999639 magnetization
--------------------------------------------
Iteration 1053( 11) number of electron 519.9999639 magnetization
--------------------------------------------
Iteration 1053( 12) number of electron 519.9999639 magnetization
--------------------------------------------
Iteration 1053( 13) number of electron 519.9999639 magnetization
--------------------------------------------
Iteration 1053( 14) number of electron 519.9999639 magnetization
--------------------------------------------
Iteration 1053( 15) number of electron 519.9999639 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -1.4559121 6.4838285 7.2065022 -7.1870209 -7.2356907 -3.3820728
in kB -2.7360572 12.1848883 13.5429900 -13.5063792 -13.5978431 -6.3558405
external PRESSURE = 7.6639403 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.63 kB
total pressure = 14.30 kB
Total+kin. 4.760 17.990 20.146 -14.035 -13.297 -6.165
energy-cutoff : 400.00
volume of cell : 852.55
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84858 3.90932 0.20198 2.708122 -2.199498 -0.866884
1.59869 1.59263 1.46564 -0.954736 -0.039712 1.168063
3.73909 3.59499 2.77731 1.504177 -0.700351 1.753925
1.57236 1.68821 4.11595 0.562292 -0.010106 0.906179
4.04294 3.91773 5.48405 1.007578 -1.111483 0.273553
1.64357 1.78842 6.75122 -0.586137 -0.506740 2.058501
3.92599 3.65265 8.21015 -0.164375 0.342932 -1.549711
1.59238 1.79666 9.43849 -0.247800 -0.274389 -0.930127
4.40630 8.52098 10.71786 2.985724 0.059351 -0.543287
2.02795 6.09121 1.50225 -0.715513 -0.621089 1.144830
4.15316 8.11249 2.78398 1.049149 -0.731665 1.061943
2.09876 5.92701 4.15731 -0.867101 0.328445 -0.823146
4.73193 8.72363 5.38764 1.191089 -0.723550 0.709080
1.99691 6.11387 6.73638 0.462251 -0.888063 -0.768165
4.02977 8.02626 7.97899 1.340233 0.653314 1.175549
1.97322 6.06723 9.63233 -1.563971 -0.775618 -1.792106
8.74637 4.36986 0.22841 0.484308 0.671597 -2.824059
5.81283 1.54675 1.26665 -0.967829 0.071510 -0.768861
8.23010 3.77793 2.81441 0.513514 1.564067 -0.161412
6.16487 1.83032 4.09749 -0.146899 1.511209 0.485795
8.75806 4.47012 5.45539 1.570630 0.473375 -0.406225
6.13446 1.80631 6.63551 -0.016804 1.386580 1.301845
8.13572 3.99541 8.04296 -0.456157 -0.732668 1.558782
6.10471 1.82852 9.48480 -0.163203 2.068571 0.484740
9.28677 8.84393 0.18761 -1.276686 0.731880 -0.145809
6.11592 5.86345 1.17425 -0.176409 -0.723547 -0.209917
9.15427 8.69837 2.92480 1.086334 1.623583 0.245963
6.90933 6.52662 3.92611 0.048137 1.004598 -0.303452
9.49272 8.92064 5.49758 -2.092349 1.198190 1.991055
6.14888 5.96503 6.46791 0.482166 1.104382 -2.047400
8.84071 8.61059 8.14620 -0.441387 -0.111401 0.095568
6.67680 6.63399 9.19534 0.523278 -0.786538 -1.607986
0.73301 0.86901 5.44449 0.839023 -0.225014 0.621231
3.05873 4.62305 1.50943 0.012109 -0.163416 -0.246007
4.43248 2.63287 1.35804 -0.231250 0.801506 1.205857
2.28938 2.38075 0.18127 0.694678 0.281054 -1.549354
0.82733 0.86370 2.83565 -0.214224 -0.439848 -0.489356
3.04336 4.47368 4.21465 0.176096 1.249599 -1.324662
4.54523 2.76969 4.22506 1.010104 -0.847899 -0.996068
2.40608 2.45745 2.81746 0.195717 0.698714 -0.884552
0.71854 0.70945 0.10991 -1.243520 -0.507218 -0.048315
3.14888 4.62188 6.82461 -0.668234 0.852737 -0.599479
4.62742 2.78985 6.69436 -0.122371 0.838135 1.502286
2.38377 2.46264 5.47834 0.276147 0.101383 -1.511451
0.86686 1.19672 8.06679 -0.353731 -0.157180 -0.103842
3.04815 4.70364 9.64677 0.142308 -0.134195 -1.176823
4.58878 2.87393 9.55953 0.312412 -0.367675 0.459390
2.50184 2.65965 8.16504 0.634677 0.282818 0.013241
1.07665 5.17897 5.44331 -1.080917 -0.450569 -0.525569
2.83636 0.25502 1.49824 -0.777208 0.733450 -1.020759
5.01053 7.44905 1.34320 0.316528 -0.697330 -0.182950
2.74750 6.79688 0.14653 0.871891 0.836390 0.331740
1.19542 5.42002 2.75629 -0.209911 0.082661 1.966098
2.88920 0.34694 4.08577 -0.563875 -0.010664 0.241610
5.34184 7.77634 4.04338 -0.624679 -0.972949 -0.942761
3.00734 6.89994 2.81841 0.313717 -0.608918 0.068772
0.97799 5.09127 0.17768 -0.126770 1.161143 0.545387
2.91296 0.33691 6.78033 -0.346670 0.240023 -0.653683
5.12842 7.51268 6.63626 -1.441378 0.322827 0.226255
2.89417 6.72004 5.42005 0.103256 -0.058184 0.819856
1.19126 5.32025 8.16435 -1.009039 1.925065 -0.564571
2.75739 0.21976 9.34658 -0.906058 0.769418 0.088787
5.08963 7.50565 9.32357 0.025845 0.391490 0.643001
2.80717 6.91677 8.19119 -0.085573 -0.123815 -1.310311
5.30269 0.78567 5.47648 0.276185 -0.212781 -0.320065
7.59944 4.72656 1.36848 -0.350204 1.367316 0.313512
9.27562 3.33630 1.47563 0.654133 -1.220345 1.947293
6.71164 2.50204 0.21141 -0.728535 -1.314482 -0.102862
5.61705 0.83256 2.78528 -0.736174 0.713270 -0.510092
7.97389 5.09220 4.03878 -0.826678 0.385343 -0.636767
9.25011 3.34017 4.22431 0.292322 -0.367287 -0.812131
7.01964 2.74228 2.82704 -1.654531 -0.857987 1.069689
4.97776 0.74231 10.56351 -0.363968 0.068429 1.221712
7.67053 4.98173 6.66583 0.203245 -0.441081 0.313873
9.32547 3.52083 6.79729 -0.437757 -0.061152 0.972589
6.77149 2.79270 5.42391 0.251787 -1.863349 -0.463783
5.46085 1.03625 8.14521 -0.950529 -0.815874 -1.868595
7.82835 5.12668 9.35526 -0.194450 -0.037992 -0.231333
9.28148 3.45495 9.54126 -0.413847 -0.228872 0.053346
6.85697 2.85973 8.06808 0.816904 0.501109 0.319976
5.35151 5.02629 5.39668 -0.629150 0.366446 0.673329
7.62464 8.89296 0.86735 3.230608 0.589934 0.062595
0.89658 7.49567 1.49452 -0.472184 0.642959 -0.414479
7.07953 6.87430 10.74856 -0.728542 -0.874024 0.983253
6.10888 5.82790 2.77740 -1.462467 -0.362127 -1.033016
7.55412 0.63673 4.29780 0.412002 -0.169519 -0.285819
1.07637 7.63012 4.15628 -0.697890 -1.393373 -2.224097
7.70196 7.66957 2.90283 1.597163 -1.067532 0.965374
5.30133 4.80844 0.22787 -0.308288 1.756082 0.591654
7.60455 0.67678 6.75032 -0.906858 0.315914 -0.353756
9.69478 7.64992 6.60255 -0.195054 0.793437 1.010418
7.12368 6.89720 5.45212 0.268048 0.385406 0.826329
5.96911 5.83175 8.01053 -0.129855 -0.746735 0.728934
7.51164 0.82399 9.37764 1.221929 -0.996940 0.318329
9.50174 7.64968 9.74306 0.897013 -0.736451 1.490015
7.43069 7.69699 8.14262 0.652006 0.014511 1.136163
7.25144 8.05733 0.43878 -0.840883 -0.029681 0.109092
1.51731 4.45710 7.95962 0.645518 -2.371604 0.284217
8.01947 1.01588 2.02090 0.107831 -1.105785 0.549689
1.14796 8.46233 8.28623 1.207316 0.111955 -0.730246
4.97489 4.29250 2.83634 -0.075509 0.646530 -0.481590
4.90369 4.63757 8.30176 -0.277533 -0.356197 -0.173609
7.19324 8.56412 2.81808 -1.917490 0.132262 0.033943
6.59045 9.00137 8.29606 -0.040424 -0.822053 -0.596786
-----------------------------------------------------------------------------------
total drift: -0.004064 -0.001610 0.006116
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.3558066450 eV
energy without entropy= -741.3803963026 energy(sigma->0) = -741.36400320
d Force = 0.2636807E+00[-0.106E+02, 0.111E+02] d Energy = 0.4607609E+00-0.197E+00
d Force = 0.2890305E+00[-0.767E+02, 0.773E+02] d Ewald = 0.6541055E+02-0.651E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 676668 0
maximum distance moved by ions : 0.79E-02
--------------------------------------- Ionic step 1054 -------------------------------------------
RANDOM_SEED = 569612804 677310 0
--------------------------------------- Ionic step 1055 -------------------------------------------
RANDOM_SEED = 569612804 677952 0
--------------------------------------- Ionic step 1056 -------------------------------------------
RANDOM_SEED = 569612804 678594 0
--------------------------------------- Ionic step 1057 -------------------------------------------
RANDOM_SEED = 569612804 679236 0
--------------------------------------- Ionic step 1058 -------------------------------------------
RANDOM_SEED = 569612804 679878 0
--------------------------------------- Ionic step 1059 -------------------------------------------
RANDOM_SEED = 569612804 680520 0
--------------------------------------- Ionic step 1060 -------------------------------------------
RANDOM_SEED = 569612804 681162 0
--------------------------------------- Ionic step 1061 -------------------------------------------
RANDOM_SEED = 569612804 681804 0
--------------------------------------- Ionic step 1062 -------------------------------------------
RANDOM_SEED = 569612804 682446 0
--------------------------------------- Ionic step 1063 -------------------------------------------
RANDOM_SEED = 569612804 683088 0
--------------------------------------- Ionic step 1064 -------------------------------------------
RANDOM_SEED = 569612804 683730 0
--------------------------------------- Ionic step 1065 -------------------------------------------
RANDOM_SEED = 569612804 684372 0
--------------------------------------- Ionic step 1066 -------------------------------------------
RANDOM_SEED = 569612804 685014 0
--------------------------------------- Ionic step 1067 -------------------------------------------
RANDOM_SEED = 569612804 685656 0
--------------------------------------- Ionic step 1068 -------------------------------------------
RANDOM_SEED = 569612804 686298 0
--------------------------------------- Ionic step 1069 -------------------------------------------
RANDOM_SEED = 569612804 686940 0
--------------------------------------- Ionic step 1070 -------------------------------------------
RANDOM_SEED = 569612804 687582 0
--------------------------------------- Ionic step 1071 -------------------------------------------
RANDOM_SEED = 569612804 688224 0
--------------------------------------- Ionic step 1072 -------------------------------------------
RANDOM_SEED = 569612804 688866 0
--------------------------------------- Ionic step 1073 -------------------------------------------
RANDOM_SEED = 569612804 689508 0
--------------------------------------- Ionic step 1074 -------------------------------------------
RANDOM_SEED = 569612804 690150 0
--------------------------------------- Ionic step 1075 -------------------------------------------
RANDOM_SEED = 569612804 690792 0
--------------------------------------- Ionic step 1076 -------------------------------------------
RANDOM_SEED = 569612804 691434 0
--------------------------------------- Ionic step 1077 -------------------------------------------
RANDOM_SEED = 569612804 692076 0
--------------------------------------- Ionic step 1078 -------------------------------------------
RANDOM_SEED = 569612804 692718 0
--------------------------------------- Ionic step 1079 -------------------------------------------
RANDOM_SEED = 569612804 693360 0
--------------------------------------- Ionic step 1080 -------------------------------------------
RANDOM_SEED = 569612804 694002 0
--------------------------------------- Ionic step 1081 -------------------------------------------
RANDOM_SEED = 569612804 694644 0
--------------------------------------- Ionic step 1082 -------------------------------------------
RANDOM_SEED = 569612804 695286 0
--------------------------------------- Ionic step 1083 -------------------------------------------
RANDOM_SEED = 569612804 695928 0
--------------------------------------- Ionic step 1084 -------------------------------------------
RANDOM_SEED = 569612804 696570 0
--------------------------------------- Ionic step 1085 -------------------------------------------
RANDOM_SEED = 569612804 697212 0
--------------------------------------- Ionic step 1086 -------------------------------------------
RANDOM_SEED = 569612804 697854 0
--------------------------------------- Ionic step 1087 -------------------------------------------
RANDOM_SEED = 569612804 698496 0
--------------------------------------- Ionic step 1088 -------------------------------------------
RANDOM_SEED = 569612804 699138 0
--------------------------------------- Ionic step 1089 -------------------------------------------
RANDOM_SEED = 569612804 699780 0
--------------------------------------- Ionic step 1090 -------------------------------------------
RANDOM_SEED = 569612804 700422 0
--------------------------------------- Ionic step 1091 -------------------------------------------
RANDOM_SEED = 569612804 701064 0
--------------------------------------- Ionic step 1092 -------------------------------------------
RANDOM_SEED = 569612804 701706 0
--------------------------------------- Ionic step 1093 -------------------------------------------
RANDOM_SEED = 569612804 702348 0
--------------------------------------- Ionic step 1094 -------------------------------------------
RANDOM_SEED = 569612804 702990 0
--------------------------------------- Ionic step 1095 -------------------------------------------
RANDOM_SEED = 569612804 703632 0
--------------------------------------- Ionic step 1096 -------------------------------------------
RANDOM_SEED = 569612804 704274 0
--------------------------------------- Ionic step 1097 -------------------------------------------
--------------------------------------------
Iteration 1097( 1) number of electron 519.9999639 magnetization
--------------------------------------------
Iteration 1097( 2) number of electron 519.9999639 magnetization
--------------------------------------------
Iteration 1097( 3) number of electron 519.9999639 magnetization
--------------------------------------------
Iteration 1097( 4) number of electron 519.9999849 magnetization
--------------------------------------------
Iteration 1097( 5) number of electron 519.9999852 magnetization
--------------------------------------------
Iteration 1097( 6) number of electron 519.9999853 magnetization
--------------------------------------------
Iteration 1097( 7) number of electron 519.9999853 magnetization
--------------------------------------------
Iteration 1097( 8) number of electron 519.9999853 magnetization
--------------------------------------------
Iteration 1097( 9) number of electron 519.9999853 magnetization
--------------------------------------------
Iteration 1097( 10) number of electron 519.9999853 magnetization
--------------------------------------------
Iteration 1097( 11) number of electron 519.9999853 magnetization
--------------------------------------------
Iteration 1097( 12) number of electron 519.9999853 magnetization
--------------------------------------------
Iteration 1097( 13) number of electron 519.9999853 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -11.6648094 -3.2402379 -15.3024325 -0.6335216 1.0746634 -1.4679194
in kB -21.6395969 -6.0110234 -28.3878166 -1.1752573 1.9936273 -2.7231636
external PRESSURE = -18.6794790 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 5.73 kB
total pressure = -12.95 kB
Total+kin. -16.131 -0.246 -22.464 -0.716 3.246 -0.910
energy-cutoff : 400.00
volume of cell : 863.65
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.90147 3.80630 0.09534 1.719640 -1.448752 -0.961494
1.58255 1.53572 1.43471 1.232074 1.274368 -0.828302
3.76519 3.57578 2.76075 -1.657830 -1.713409 -0.861963
1.63583 1.60081 4.15196 0.350867 -0.100274 -0.539988
4.05395 3.84328 5.35760 0.137816 1.924830 1.665861
1.62414 1.92242 6.81777 -0.209400 -1.431724 0.491179
3.90237 3.68518 8.05940 0.246798 0.604808 0.498934
1.59263 1.74729 9.46490 0.999521 0.097177 0.235039
4.65339 8.71586 10.66002 0.300029 -0.462264 0.076167
1.99651 5.90324 1.41220 0.350375 1.254385 -0.847316
4.13456 7.99974 2.68890 2.006179 1.630866 -0.779105
1.94634 6.00774 4.09677 -0.105847 -0.742830 -1.036767
4.79491 8.75921 5.44166 0.931693 -1.017077 -0.829375
1.91767 6.09871 6.63907 -0.119521 -1.164006 2.460826
4.08022 8.11305 7.97100 -0.504176 -0.439857 1.419083
2.01574 6.06799 9.56292 0.186372 0.335242 -1.247364
8.79958 4.43243 0.08160 0.226727 0.834839 -0.425562
5.91454 1.58752 1.26233 -0.912595 0.653575 -0.193820
8.23921 3.76327 2.68434 -2.755515 1.587177 0.435568
6.14563 1.75260 4.07056 1.322178 0.941171 -0.493353
8.78091 4.43954 5.27154 -1.473510 0.355553 0.918412
6.14675 1.86096 6.68872 0.660643 0.949110 -0.907963
8.26598 4.05257 8.05563 -1.175260 -1.021047 -1.549840
6.24699 2.00675 9.45058 -0.825906 -1.207313 -1.621939
9.43918 8.85922 0.08926 -1.398134 -0.852059 -0.334091
6.04451 5.89898 1.02563 1.636641 1.301182 1.115911
9.35280 8.91349 2.89618 -1.053612 -0.061485 -2.764422
6.78186 6.63375 3.70840 -0.367580 -1.260707 2.039228
9.34219 8.97221 5.46274 0.982871 0.402285 1.220911
6.23259 6.03994 6.33469 -0.630683 -0.623992 -1.183521
8.98705 8.73552 8.11452 -0.121604 -1.458984 0.016923
6.78724 6.63745 9.05895 0.134512 -0.335885 0.633036
0.71221 0.85942 5.53378 1.177831 -0.398285 -0.616839
2.93428 4.43479 1.29952 -0.115131 0.971744 2.415101
4.49568 2.69480 1.36241 0.349312 -0.332573 -0.336501
2.33329 2.32143 0.09469 -0.360810 0.130769 -0.591867
0.87596 0.75242 2.75022 0.434952 0.149738 2.820542
3.00977 4.55307 4.12534 0.420942 -0.954714 -0.766602
4.67359 2.71380 4.16735 -1.104262 0.755893 -1.061168
2.48660 2.39183 2.71775 -1.037672 -0.551611 1.725004
0.54191 0.84212 0.08533 0.787109 0.314055 0.243098
3.05221 4.59474 6.76651 -0.404343 -0.054235 -1.675671
4.58937 2.76283 6.61331 1.051992 0.557185 0.906519
2.43426 2.42731 5.43739 -0.359857 0.221156 -0.988296
0.85272 1.28187 8.11972 -1.201489 -0.539107 -1.156184
3.10057 4.55615 9.53225 -0.531130 1.033301 -0.973006
4.73402 2.85822 9.43366 -0.874443 1.194866 0.910260
2.55101 2.61778 8.11642 0.477367 0.690365 0.609155
0.91534 5.20390 5.38600 0.483194 0.478888 -1.232922
2.81849 0.22665 1.37504 -0.294694 -0.375251 0.910689
5.11359 7.50495 1.25273 -0.572293 0.052430 -0.245591
2.78945 6.73110 0.06847 -0.094237 -0.364938 0.443627
0.99532 5.41256 2.63756 1.788117 1.062016 2.430696
2.96887 0.28839 4.12770 -1.387538 0.237288 0.293523
5.30089 7.67297 3.90897 -0.196374 0.061251 0.332392
3.04061 6.82269 2.72824 -2.019227 -1.697304 0.614994
1.04545 5.14801 0.07352 -2.058959 -0.456175 0.180370
3.06397 0.41259 6.87887 -1.251112 0.485920 -0.858982
5.03136 7.49160 6.63057 0.405628 0.276955 -1.133552
2.76761 6.67763 5.42407 0.723791 1.195639 -2.198530
1.19354 5.29308 8.11985 -0.999064 0.928301 0.044431
2.73656 0.30920 9.45740 -0.371358 -0.233423 -0.343300
5.15203 7.72437 9.28785 0.300139 -1.014431 -0.675362
2.83347 6.88853 8.04723 0.734806 0.762302 0.494521
5.45820 0.67312 5.50027 -1.403894 0.311067 -0.979286
7.58959 4.80941 1.14218 0.666305 -0.240577 1.011893
0.37750 3.05703 1.51212 -0.120537 -1.224677 -1.703799
6.69576 2.49463 0.14914 1.462282 0.823295 0.047226
5.65369 0.79261 2.67786 -1.262853 -0.139109 1.368192
7.76180 5.04487 3.92747 1.623596 -1.090132 -0.307853
9.24023 3.28569 4.06046 0.609672 -0.050204 0.412274
6.88875 2.72330 2.61871 0.871664 0.590647 1.511251
5.11930 0.80262 10.70175 -0.452049 0.077220 0.266864
7.71905 4.95241 6.54869 -0.085528 -0.063789 0.128086
0.34596 3.12231 6.72270 -0.239230 0.300383 0.003041
6.90810 2.65219 5.34084 -1.517049 -0.278164 1.043082
5.49046 1.06089 8.11404 0.336876 -0.604084 -0.774896
7.87562 5.14448 9.24503 -0.282775 1.378704 1.013679
9.26773 3.49134 9.50508 0.699842 -0.717554 0.216395
6.91187 2.94717 8.04564 0.939798 0.156017 -0.011724
5.22967 5.14331 5.36316 0.166052 -0.841904 0.582982
7.88635 8.90767 0.65118 0.177221 -0.319348 0.342512
0.98905 7.68942 1.44853 0.401086 -1.290809 0.747828
7.04037 6.88166 10.65315 -0.581686 -0.660608 0.568559
5.97343 5.76110 2.63560 -0.128693 0.210455 -0.891567
7.66963 0.74579 4.23432 -0.513371 -0.320740 0.104370
0.87504 7.59615 4.15295 1.592827 -1.702751 -0.737901
7.71517 7.66233 2.87549 1.491009 0.075098 -0.783079
5.16016 4.92961 0.21195 -1.153011 -0.825257 -1.529093
7.57121 0.63101 6.71492 -1.331788 1.384643 1.777526
9.65764 7.75462 6.66485 0.380252 -1.389327 -1.472075
7.09160 7.00655 5.28973 0.247218 -0.585215 0.651581
6.05495 5.83866 7.90702 -0.466261 -0.044818 0.583829
7.56325 0.86863 9.30406 0.953813 0.379854 0.274696
9.59930 7.67265 9.69257 0.947380 0.222826 0.421081
7.52972 7.74353 8.19454 1.679200 1.543824 -0.838944
7.48744 8.01454 0.26609 -0.493944 0.745622 0.463405
1.58749 4.41155 8.10488 0.428769 -1.028480 -0.121937
7.98929 0.99572 2.11610 -0.452639 -0.003328 -0.438968
1.36378 8.48811 8.10936 -0.376203 0.051297 0.426254
4.79971 4.38972 2.65232 1.841182 1.925897 0.287218
4.88141 4.68521 8.00785 -0.025210 -0.524074 0.269275
7.04870 8.38317 2.64608 -0.032930 0.950796 -0.355160
6.78363 9.10586 8.11518 -0.592177 -0.575230 0.008754
-----------------------------------------------------------------------------------
total drift: 0.019168 0.000383 -0.072990
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.1407822846 eV
energy without entropy= -741.1533427535 energy(sigma->0) = -741.14496911
d Force =-0.1440292E+00[-0.108E+02, 0.106E+02] d Energy =-0.2150244E+00 0.710E-01
d Force =-0.5118641E+02[-0.117E+03, 0.151E+02] d Ewald =-0.1592644E+03 0.108E+03
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 704916 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 1098 -------------------------------------------
RANDOM_SEED = 569612804 705558 0
--------------------------------------- Ionic step 1099 -------------------------------------------
RANDOM_SEED = 569612804 706200 0
--------------------------------------- Ionic step 1100 -------------------------------------------
RANDOM_SEED = 569612804 706842 0
--------------------------------------- Ionic step 1101 -------------------------------------------
RANDOM_SEED = 569612804 707484 0
--------------------------------------- Ionic step 1102 -------------------------------------------
RANDOM_SEED = 569612804 708126 0
--------------------------------------- Ionic step 1103 -------------------------------------------
RANDOM_SEED = 569612804 708768 0
--------------------------------------- Ionic step 1104 -------------------------------------------
RANDOM_SEED = 569612804 709410 0
--------------------------------------- Ionic step 1105 -------------------------------------------
RANDOM_SEED = 569612804 710052 0
--------------------------------------- Ionic step 1106 -------------------------------------------
RANDOM_SEED = 569612804 710694 0
--------------------------------------- Ionic step 1107 -------------------------------------------
--------------------------------------------
Iteration 1107( 1) number of electron 519.9999853 magnetization
--------------------------------------------
Iteration 1107( 2) number of electron 519.9999853 magnetization
--------------------------------------------
Iteration 1107( 3) number of electron 519.9999853 magnetization
--------------------------------------------
Iteration 1107( 4) number of electron 520.0000275 magnetization
--------------------------------------------
Iteration 1107( 5) number of electron 520.0000273 magnetization
--------------------------------------------
Iteration 1107( 6) number of electron 520.0000272 magnetization
--------------------------------------------
Iteration 1107( 7) number of electron 520.0000274 magnetization
--------------------------------------------
Iteration 1107( 8) number of electron 520.0000273 magnetization
--------------------------------------------
Iteration 1107( 9) number of electron 520.0000273 magnetization
--------------------------------------------
Iteration 1107( 10) number of electron 520.0000273 magnetization
--------------------------------------------
Iteration 1107( 11) number of electron 520.0000273 magnetization
--------------------------------------------
Iteration 1107( 12) number of electron 520.0000273 magnetization
--------------------------------------------
Iteration 1107( 13) number of electron 520.0000273 magnetization
--------------------------------------------
Iteration 1107( 14) number of electron 520.0000273 magnetization
--------------------------------------------
Iteration 1107( 15) number of electron 520.0000273 magnetization
--------------------------------------------
Iteration 1107( 16) number of electron 520.0000273 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -18.8028870 -7.7666767 -13.3522924 5.6937680 1.6932829 -0.9268876
in kB -34.9030496 -14.4169724 -24.7853281 10.5691146 3.1431735 -1.7205445
external PRESSURE = -24.7017834 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.29 kB
total pressure = -17.41 kB
Total+kin. -27.640 -7.111 -17.491 10.159 4.284 -1.423
energy-cutoff : 400.00
volume of cell : 863.12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.90524 3.81216 0.11403 -1.369533 -0.470631 0.744704
1.57061 1.54823 1.43343 0.348436 1.120725 1.811836
3.78911 3.57542 2.82580 -0.534870 0.334951 -0.131793
1.77542 1.64879 4.13702 -2.758883 -1.064084 -0.995102
4.04036 3.96432 5.45970 1.089369 -0.638755 -1.517455
1.62252 1.81092 6.82889 1.253246 -0.329473 -1.721514
3.92455 3.67875 8.08795 -2.675717 -1.475788 0.538652
1.64235 1.72870 9.47606 -0.283044 -0.110838 -0.660282
4.58229 8.61971 -0.02657 0.120326 0.460867 0.131245
1.97494 6.02266 1.48836 0.680063 -0.659120 -1.700293
4.15737 8.04424 2.66607 0.026801 -0.981514 0.165175
1.93065 5.99966 4.05704 0.951277 -0.501080 0.455429
4.74981 8.76193 5.38042 0.438423 -1.135882 0.441719
1.81760 6.03104 6.58020 2.137763 0.540573 -0.601385
4.04674 8.00779 7.96178 -0.686085 1.211067 -0.285138
1.93955 6.03878 9.53168 1.358951 1.021113 0.418322
8.82886 4.48132 0.00915 -1.892792 -1.422869 1.448441
5.87141 1.73268 1.32426 -1.085544 -0.292090 0.145337
8.19388 3.83622 2.63596 0.099678 -0.229202 0.432751
6.22111 1.80023 4.04136 -0.985141 0.436740 -0.192482
8.72640 4.40871 5.34036 0.134104 0.071457 -2.335250
6.18606 1.84207 6.60622 -1.699548 -1.111172 0.800623
8.22185 4.03225 8.05799 0.772844 0.423950 -0.622428
6.24290 1.99751 9.38354 -0.237211 -0.493927 2.029561
9.43632 8.82596 0.09298 -0.403142 0.969408 -0.067333
6.08791 5.91016 1.00124 -0.589860 -0.971911 1.670810
9.33484 8.87264 2.87507 -0.126334 0.865674 -0.386867
6.77590 6.63818 3.75327 1.047229 -0.054711 0.949784
9.42294 8.97292 5.51971 0.531860 1.081533 -1.375353
6.25168 6.09122 6.38576 -0.435359 -0.342276 -0.769860
8.96005 8.63522 8.14321 1.117508 1.107408 0.292623
6.77863 6.63985 9.13288 -0.199375 -0.314903 -4.106752
0.89968 0.81119 5.51540 -2.118837 -1.351125 0.816829
2.92336 4.48831 1.44222 0.528122 -0.178685 -0.383673
4.44241 2.69411 1.49329 0.753437 0.548595 -2.226427
2.34092 2.36352 0.07220 0.459267 0.051887 0.610004
0.87690 0.73993 2.97967 0.157837 -0.169812 -2.087133
2.98817 4.50204 4.19795 0.823641 -0.429786 -1.155764
4.66405 2.66031 4.10336 -0.707245 1.146837 1.568750
2.45172 2.34719 2.73480 0.224647 1.166524 0.736200
0.60642 0.85099 0.18238 -0.845885 -2.119819 -1.214445
3.07599 4.59212 6.68320 -1.637853 0.569766 1.263022
4.59097 2.74576 6.65823 1.103350 1.069193 0.418595
2.46155 2.39620 5.40636 0.374955 1.333876 2.190098
0.79349 1.33684 8.09377 -1.514696 -1.655875 1.569264
3.05727 4.67994 9.43901 -0.160961 -0.467678 0.493398
4.67487 2.92412 9.52319 0.307425 0.066543 -0.608590
2.52998 2.58746 8.21726 1.361341 1.682424 -1.428097
0.88059 5.19282 5.31825 -0.013424 -0.046418 0.540579
2.82182 0.22334 1.48594 -0.651811 0.056573 -0.797826
5.13849 7.55274 1.26355 -0.547559 -0.450040 -1.051725
2.74412 6.69981 0.06087 -0.129102 -0.142230 -0.230278
1.09425 5.48066 2.80984 -1.727934 -1.202339 -2.158240
2.97553 0.31802 4.10495 0.236329 -1.278704 0.093500
5.25615 7.54229 3.90535 -0.429746 1.616684 0.846473
3.00964 6.70862 2.66086 1.966913 2.477724 1.636138
0.91588 5.19754 0.15684 0.638799 0.314502 -0.323160
2.92357 0.41976 6.95837 0.844742 -1.361346 -1.468788
4.99464 7.46349 6.51679 -0.435123 1.022141 0.810722
2.64693 6.73609 5.29993 2.117097 0.025481 2.431813
1.04696 5.36525 7.99236 1.001044 -2.569706 1.216953
2.71750 0.25240 9.51820 -0.715102 0.163125 -0.417494
5.14102 7.70422 9.20541 1.546083 -0.563495 1.357716
2.79325 6.91150 8.03139 -0.024096 -0.611632 0.296884
5.35386 0.61824 5.49555 0.538979 1.629012 -0.375415
7.54399 4.73299 1.12823 1.412142 0.360719 0.680125
0.30352 2.92068 1.38651 -0.775047 0.646793 0.787873
6.65099 2.59482 0.15517 0.447939 -0.747928 -1.085851
5.55856 0.86012 2.75267 0.310935 -1.139449 -0.736641
7.79773 5.00608 3.90248 -0.164122 0.436802 0.197965
9.28153 3.30075 4.02454 -0.454771 0.717019 0.985267
6.89544 2.72017 2.70590 0.840711 0.983309 -0.123274
4.97736 0.81672 0.06409 0.084274 -0.808111 -0.677467
7.70755 5.01101 6.59338 -0.547065 -0.272377 0.539416
9.25443 3.49364 6.69961 1.356836 -0.451281 0.868905
6.85600 2.69228 5.38203 -0.267863 0.190397 -0.065777
5.48237 1.04234 8.04854 0.180123 0.991661 0.788319
7.88717 5.19179 9.28381 0.192202 -0.003002 -0.109426
9.29591 3.46468 9.54191 -0.113703 0.456281 -1.181749
7.05346 2.90470 8.13138 -2.011909 -0.553251 -0.850735
5.24554 5.19399 5.44393 0.174786 -1.325589 -0.097150
7.89205 8.99635 0.72065 0.137268 -1.186536 -0.267650
1.02094 7.58014 1.44248 -0.919052 0.630987 0.538035
7.02527 6.84376 10.67398 0.469392 1.371252 0.719573
6.01509 5.85202 2.57851 0.392397 -0.478993 0.113683
7.60533 0.73401 4.25523 1.091704 -1.142919 0.855687
0.97986 7.59592 4.11767 -1.230278 0.315705 0.214358
7.80293 7.66841 2.82553 -0.562909 0.432147 0.182356
5.08745 4.93769 0.24305 0.735865 0.920597 -0.775104
7.48597 0.60723 6.73865 1.473481 0.470033 0.243113
9.71054 7.71703 6.65606 -1.115594 0.878349 -0.790325
7.20174 7.00898 5.35196 -0.745146 -0.601694 -0.863065
5.98424 5.81145 7.96093 0.688396 1.213007 1.000831
7.59453 0.87638 9.34841 0.597442 -0.882071 -0.067783
9.55762 7.61631 9.70915 0.273947 0.648196 -0.007620
7.56422 7.74496 8.13388 -1.174110 -1.406901 1.162126
7.42546 8.23113 0.25067 -0.372903 0.664107 0.650152
1.50632 4.43966 7.98988 -0.648968 0.784253 0.149715
8.01218 1.06030 2.13851 0.154794 -0.644052 -0.346603
1.34722 8.50720 8.25816 -0.946272 -0.083422 -0.189721
4.94018 4.37068 2.91114 0.018283 1.028469 -0.355318
4.88141 4.59075 8.01056 1.488798 1.146434 -0.001074
7.18673 8.49478 2.59715 -0.135284 -0.458721 0.218235
6.64034 9.05200 8.13300 0.189115 -0.497993 -0.324042
-----------------------------------------------------------------------------------
total drift: -0.004094 -0.010333 -0.043035
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.6726404435 eV
energy without entropy= -740.6971310500 energy(sigma->0) = -740.68080398
d Force =-0.6686431E+00[-0.113E+02, 0.998E+01] d Energy =-0.4681418E+00-0.201E+00
d Force = 0.3834206E+02[-0.622E+02, 0.139E+03] d Ewald = 0.4306481E+02-0.472E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 711336 0
maximum distance moved by ions : 0.96E-02
--------------------------------------- Ionic step 1108 -------------------------------------------
RANDOM_SEED = 569612804 711978 0
--------------------------------------- Ionic step 1109 -------------------------------------------
RANDOM_SEED = 569612804 712620 0
--------------------------------------- Ionic step 1110 -------------------------------------------
RANDOM_SEED = 569612804 713262 0
--------------------------------------- Ionic step 1111 -------------------------------------------
RANDOM_SEED = 569612804 713904 0
--------------------------------------- Ionic step 1112 -------------------------------------------
RANDOM_SEED = 569612804 714546 0
--------------------------------------- Ionic step 1113 -------------------------------------------
RANDOM_SEED = 569612804 715188 0
--------------------------------------- Ionic step 1114 -------------------------------------------
RANDOM_SEED = 569612804 715830 0
--------------------------------------- Ionic step 1115 -------------------------------------------
RANDOM_SEED = 569612804 716472 0
--------------------------------------- Ionic step 1116 -------------------------------------------
RANDOM_SEED = 569612804 717114 0
--------------------------------------- Ionic step 1117 -------------------------------------------
--------------------------------------------
Iteration 1117( 1) number of electron 520.0000273 magnetization
--------------------------------------------
Iteration 1117( 2) number of electron 520.0000273 magnetization
--------------------------------------------
Iteration 1117( 3) number of electron 520.0000273 magnetization
--------------------------------------------
Iteration 1117( 4) number of electron 520.0000357 magnetization
--------------------------------------------
Iteration 1117( 5) number of electron 520.0000356 magnetization
--------------------------------------------
Iteration 1117( 6) number of electron 520.0000355 magnetization
--------------------------------------------
Iteration 1117( 7) number of electron 520.0000356 magnetization
--------------------------------------------
Iteration 1117( 8) number of electron 520.0000356 magnetization
--------------------------------------------
Iteration 1117( 9) number of electron 520.0000356 magnetization
--------------------------------------------
Iteration 1117( 10) number of electron 520.0000356 magnetization
--------------------------------------------
Iteration 1117( 11) number of electron 520.0000356 magnetization
--------------------------------------------
Iteration 1117( 12) number of electron 520.0000356 magnetization
--------------------------------------------
Iteration 1117( 13) number of electron 520.0000356 magnetization
--------------------------------------------
Iteration 1117( 14) number of electron 520.0000356 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -18.4169756 0.6844507 -12.4769534 -0.2353215 -1.6879235 -1.3374768
in kB -34.2684536 1.2735570 -23.2158584 -0.4378626 -3.1407181 -2.4886422
external PRESSURE = -18.7369183 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.22 kB
total pressure = -11.52 kB
Total+kin. -27.291 9.323 -16.593 0.433 -3.310 -2.723
energy-cutoff : 400.00
volume of cell : 861.06
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.87094 3.87304 0.08495 0.031754 0.302820 0.695175
1.59460 1.58787 1.46239 -0.898120 -0.278064 0.161673
3.79748 3.61019 2.84392 -1.016644 -1.059654 -1.573355
1.73860 1.57618 4.10353 -1.043850 0.545660 1.149057
4.03394 3.98059 5.42884 1.079817 -1.227812 1.244682
1.65637 1.75436 6.77449 -0.971324 -0.410050 2.081413
3.81747 3.72042 8.05963 0.321152 -0.239869 1.135144
1.70263 1.69502 9.44479 -0.704998 1.241790 0.423975
4.66307 8.66803 10.62555 0.324600 -0.021851 -0.684938
2.01880 6.07972 1.44116 -1.443274 -1.444942 0.542402
4.14927 8.06991 2.61957 1.074164 0.733739 -0.031473
1.98799 5.94848 3.99265 -0.468535 0.552475 1.584332
4.77405 8.72277 5.37106 0.625424 -0.376096 -0.383434
1.81641 5.98634 6.59402 0.692047 0.118364 0.458829
3.98343 8.01183 7.94451 1.481811 -0.049548 1.404492
1.95513 6.09531 9.55604 -0.746089 -0.585578 -0.110851
8.79543 4.39482 0.06368 0.946896 0.586281 -0.708757
5.79703 1.72178 1.30038 -0.077311 -0.587175 -1.128861
8.20339 3.85484 2.64509 0.294717 0.375959 0.902671
6.21937 1.90079 4.02947 -0.803371 -0.931500 0.212305
8.78785 4.46068 5.25279 -1.997825 -0.865718 1.083812
6.08881 1.80235 6.60787 0.931084 0.793433 0.373757
8.22017 4.05861 7.98022 -0.421094 -1.337943 -0.337606
6.24854 1.99381 9.38101 -0.326048 -0.689093 1.296997
9.40710 8.89599 0.07545 -2.722487 -0.500100 0.169812
6.13786 5.85293 1.02472 0.023688 0.294360 -0.468509
9.23029 8.85304 2.85784 0.403187 -0.334353 0.399470
6.83694 6.65019 3.81578 -0.640806 -0.822106 -2.579056
9.46883 8.92579 5.48420 -2.566830 0.459197 0.383647
6.22735 6.10693 6.40125 -0.293592 -0.908070 -1.422825
8.96937 8.63464 8.15334 1.021011 0.742058 0.157918
6.83448 6.61048 9.07697 -0.708726 -0.880321 0.627189
0.80359 0.71143 5.51517 1.305652 1.756119 0.205528
2.96581 4.55497 1.54773 0.828022 -0.093656 -2.290106
4.43248 2.76763 1.36898 0.756510 0.307912 0.348240
2.27696 2.41925 0.12970 0.596656 -0.634800 -1.031088
0.91641 0.66693 2.88390 0.005637 1.260002 -0.221383
3.00851 4.42951 4.14595 -0.668842 1.861344 0.314693
4.60106 2.73800 4.18019 0.203542 0.690320 -0.014475
2.47572 2.39841 2.77882 -0.611776 -0.459555 -0.128342
0.61256 0.75157 0.19388 1.376127 1.096746 -1.024898
2.96163 4.69903 6.78752 0.923973 -2.028149 -1.943120
4.63375 2.83048 6.73102 -0.146397 1.186364 -0.277732
2.53268 2.39748 5.52143 -1.668981 -0.650394 -1.769771
0.79243 1.31160 8.16558 0.112189 -0.581320 -2.291000
3.01570 4.69494 9.49802 -0.730092 -0.489521 0.546529
4.63054 2.97491 9.51239 0.837551 -0.476377 -0.693310
2.57770 2.62315 8.15360 -1.126141 -0.818413 -0.266140
0.81747 5.23490 5.26337 2.039243 0.903117 0.801622
2.72161 0.20212 1.28944 0.530856 0.215210 1.456349
5.07723 7.55865 1.20088 0.216152 -0.484143 0.413385
2.76268 6.69032 0.10898 0.374667 1.024389 -1.039921
1.09825 5.39559 2.69000 0.371514 0.963790 1.021636
2.91707 0.28757 4.08771 0.179512 -0.100058 0.501981
5.25781 7.69254 3.92825 0.947734 -0.545078 0.383316
3.06489 6.85276 2.75081 -1.427685 -0.998531 0.123901
0.88046 5.19406 0.16683 0.829762 -0.134585 -0.229707
2.93413 0.32795 6.85605 -0.605796 0.445603 -1.278596
5.02340 7.48424 6.57262 0.314992 -0.015244 -0.561827
2.71112 6.65062 5.36378 0.804196 -0.010979 -0.662598
1.00572 5.27832 8.04460 0.841177 -0.734979 0.811011
2.76166 0.22530 9.31263 -0.506889 0.698966 1.720678
5.21631 7.66470 9.22930 -0.456300 0.270514 0.360878
2.86019 6.80050 8.08477 -0.837133 0.500989 0.310446
5.34687 0.72469 5.49463 -1.259491 -0.296112 -0.593545
7.67833 4.77104 1.21676 -1.936942 1.121062 0.820832
9.24845 3.27883 1.42089 1.073075 -0.520138 0.689550
6.70947 2.58339 0.14870 -0.410530 -0.674826 -0.147400
5.50997 0.90622 2.77422 0.274553 0.348797 -1.197588
7.80022 5.02818 3.89457 0.073041 0.451484 0.112227
0.31950 2.97731 4.06154 -0.238637 -1.404999 -0.813858
6.90914 2.82021 2.76614 0.046029 -0.064917 -0.393286
5.00411 0.92301 10.70304 0.284033 -0.555684 -0.145694
7.63810 5.03257 6.57809 2.021208 -1.487583 -0.207435
9.29765 3.49184 6.67629 0.183425 0.330028 0.022022
6.80085 2.71582 5.34772 0.106729 -0.448051 1.300696
5.47653 1.00265 8.05906 -0.044375 0.552287 0.735531
7.89216 5.10628 9.27080 -1.623147 1.441450 0.190956
9.32793 3.53328 9.50409 0.672726 -1.653859 -1.272776
6.99563 2.79347 8.02749 0.155345 1.521301 0.085007
5.33433 5.04425 5.50537 -0.811058 0.549116 -0.565491
7.82950 8.97638 0.70384 -0.431498 -1.344489 0.783244
0.90889 7.57418 1.48043 0.339607 -0.030712 0.458774
7.09588 6.83663 10.67577 -0.298768 0.168742 0.458781
6.05313 5.90747 2.59113 -0.155706 -0.066684 0.941927
7.53869 0.61840 4.28054 0.677605 0.973877 -0.262243
0.85249 7.51803 4.19072 0.726113 -0.511663 -2.121037
7.75282 7.68938 2.83296 0.431548 -0.658731 0.118660
5.10898 5.05633 0.09955 0.259274 -0.399600 0.424534
7.51457 0.58382 6.72245 0.951582 0.431579 0.564377
9.72643 7.71067 6.64889 -0.288560 -0.116562 0.110450
7.18614 6.98849 5.31280 -0.544246 0.159799 2.150651
6.01213 5.84793 7.94490 -0.371025 -0.300105 1.181186
7.68641 0.83306 9.43167 -0.804161 0.588986 -1.852018
9.49555 7.65614 9.75109 1.745616 -0.892921 -0.675379
7.56938 7.70864 8.17981 0.552374 0.498745 -0.571338
7.41440 8.06307 0.35869 0.090877 1.247807 0.503015
1.38495 4.33850 8.20413 -0.295565 1.109649 -0.311648
7.98426 1.03773 2.08609 -0.087781 0.101254 0.020524
1.35278 8.47149 8.38262 -0.607599 -0.311670 -0.805104
4.86476 4.43561 2.81066 1.584696 1.414183 -0.007313
4.71947 4.69890 8.15868 1.460970 1.320366 -0.270458
7.11693 8.41730 2.60060 -0.716427 0.628291 -0.247197
6.60075 8.98329 8.08202 0.205652 -0.358211 0.073180
-----------------------------------------------------------------------------------
total drift: 0.000624 -0.016821 -0.059418
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.5427901698 eV
energy without entropy= -741.5545510863 energy(sigma->0) = -741.54671048
d Force = 0.8496824E+00[-0.833E+01, 0.100E+02] d Energy = 0.8701497E+00-0.205E-01
d Force = 0.3596478E+02[-0.365E+02, 0.108E+03] d Ewald = 0.5479047E+02-0.188E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 717756 0
maximum distance moved by ions : 0.91E-02
--------------------------------------- Ionic step 1118 -------------------------------------------
RANDOM_SEED = 569612804 718398 0
--------------------------------------- Ionic step 1119 -------------------------------------------
RANDOM_SEED = 569612804 719040 0
--------------------------------------- Ionic step 1120 -------------------------------------------
RANDOM_SEED = 569612804 719682 0
--------------------------------------- Ionic step 1121 -------------------------------------------
RANDOM_SEED = 569612804 720324 0
--------------------------------------- Ionic step 1122 -------------------------------------------
RANDOM_SEED = 569612804 720966 0
--------------------------------------- Ionic step 1123 -------------------------------------------
RANDOM_SEED = 569612804 721608 0
--------------------------------------- Ionic step 1124 -------------------------------------------
RANDOM_SEED = 569612804 722250 0
--------------------------------------- Ionic step 1125 -------------------------------------------
RANDOM_SEED = 569612804 722892 0
--------------------------------------- Ionic step 1126 -------------------------------------------
RANDOM_SEED = 569612804 723534 0
--------------------------------------- Ionic step 1127 -------------------------------------------
RANDOM_SEED = 569612804 724176 0
--------------------------------------- Ionic step 1128 -------------------------------------------
RANDOM_SEED = 569612804 724818 0
--------------------------------------- Ionic step 1129 -------------------------------------------
RANDOM_SEED = 569612804 725460 0
--------------------------------------- Ionic step 1130 -------------------------------------------
RANDOM_SEED = 569612804 726102 0
--------------------------------------- Ionic step 1131 -------------------------------------------
RANDOM_SEED = 569612804 726744 0
--------------------------------------- Ionic step 1132 -------------------------------------------
RANDOM_SEED = 569612804 727386 0
--------------------------------------- Ionic step 1133 -------------------------------------------
RANDOM_SEED = 569612804 728028 0
--------------------------------------- Ionic step 1134 -------------------------------------------
RANDOM_SEED = 569612804 728670 0
--------------------------------------- Ionic step 1135 -------------------------------------------
RANDOM_SEED = 569612804 729312 0
--------------------------------------- Ionic step 1136 -------------------------------------------
RANDOM_SEED = 569612804 729954 0
--------------------------------------- Ionic step 1137 -------------------------------------------
RANDOM_SEED = 569612804 730596 0
--------------------------------------- Ionic step 1138 -------------------------------------------
RANDOM_SEED = 569612804 731238 0
--------------------------------------- Ionic step 1139 -------------------------------------------
RANDOM_SEED = 569612804 731880 0
--------------------------------------- Ionic step 1140 -------------------------------------------
RANDOM_SEED = 569612804 732522 0
--------------------------------------- Ionic step 1141 -------------------------------------------
RANDOM_SEED = 569612804 733164 0
--------------------------------------- Ionic step 1142 -------------------------------------------
RANDOM_SEED = 569612804 733806 0
--------------------------------------- Ionic step 1143 -------------------------------------------
RANDOM_SEED = 569612804 734448 0
--------------------------------------- Ionic step 1144 -------------------------------------------
RANDOM_SEED = 569612804 735090 0
--------------------------------------- Ionic step 1145 -------------------------------------------
RANDOM_SEED = 569612804 735732 0
--------------------------------------- Ionic step 1146 -------------------------------------------
RANDOM_SEED = 569612804 736374 0
--------------------------------------- Ionic step 1147 -------------------------------------------
RANDOM_SEED = 569612804 737016 0
--------------------------------------- Ionic step 1148 -------------------------------------------
RANDOM_SEED = 569612804 737658 0
--------------------------------------- Ionic step 1149 -------------------------------------------
RANDOM_SEED = 569612804 738300 0
--------------------------------------- Ionic step 1150 -------------------------------------------
RANDOM_SEED = 569612804 738942 0
--------------------------------------- Ionic step 1151 -------------------------------------------
RANDOM_SEED = 569612804 739584 0
--------------------------------------- Ionic step 1152 -------------------------------------------
RANDOM_SEED = 569612804 740226 0
--------------------------------------- Ionic step 1153 -------------------------------------------
RANDOM_SEED = 569612804 740868 0
--------------------------------------- Ionic step 1154 -------------------------------------------
RANDOM_SEED = 569612804 741510 0
--------------------------------------- Ionic step 1155 -------------------------------------------
RANDOM_SEED = 569612804 742152 0
--------------------------------------- Ionic step 1156 -------------------------------------------
RANDOM_SEED = 569612804 742794 0
--------------------------------------- Ionic step 1157 -------------------------------------------
RANDOM_SEED = 569612804 743436 0
--------------------------------------- Ionic step 1158 -------------------------------------------
RANDOM_SEED = 569612804 744078 0
--------------------------------------- Ionic step 1159 -------------------------------------------
RANDOM_SEED = 569612804 744720 0
--------------------------------------- Ionic step 1160 -------------------------------------------
RANDOM_SEED = 569612804 745362 0
--------------------------------------- Ionic step 1161 -------------------------------------------
RANDOM_SEED = 569612804 746004 0
--------------------------------------- Ionic step 1162 -------------------------------------------
RANDOM_SEED = 569612804 746646 0
--------------------------------------- Ionic step 1163 -------------------------------------------
RANDOM_SEED = 569612804 747288 0
--------------------------------------- Ionic step 1164 -------------------------------------------
RANDOM_SEED = 569612804 747930 0
--------------------------------------- Ionic step 1165 -------------------------------------------
RANDOM_SEED = 569612804 748572 0
--------------------------------------- Ionic step 1166 -------------------------------------------
RANDOM_SEED = 569612804 749214 0
--------------------------------------- Ionic step 1167 -------------------------------------------
RANDOM_SEED = 569612804 749856 0
--------------------------------------- Ionic step 1168 -------------------------------------------
RANDOM_SEED = 569612804 750498 0
--------------------------------------- Ionic step 1169 -------------------------------------------
RANDOM_SEED = 569612804 751140 0
--------------------------------------- Ionic step 1170 -------------------------------------------
RANDOM_SEED = 569612804 751782 0
--------------------------------------- Ionic step 1171 -------------------------------------------
RANDOM_SEED = 569612804 752424 0
--------------------------------------- Ionic step 1172 -------------------------------------------
RANDOM_SEED = 569612804 753066 0
--------------------------------------- Ionic step 1173 -------------------------------------------
RANDOM_SEED = 569612804 753708 0
--------------------------------------- Ionic step 1174 -------------------------------------------
--------------------------------------------
Iteration 1174( 1) number of electron 520.0000356 magnetization
--------------------------------------------
Iteration 1174( 2) number of electron 520.0000356 magnetization
--------------------------------------------
Iteration 1174( 3) number of electron 520.0000356 magnetization
--------------------------------------------
Iteration 1174( 4) number of electron 520.0000126 magnetization
--------------------------------------------
Iteration 1174( 5) number of electron 520.0000125 magnetization
--------------------------------------------
Iteration 1174( 6) number of electron 520.0000125 magnetization
--------------------------------------------
Iteration 1174( 7) number of electron 520.0000126 magnetization
--------------------------------------------
Iteration 1174( 8) number of electron 520.0000126 magnetization
--------------------------------------------
Iteration 1174( 9) number of electron 520.0000126 magnetization
--------------------------------------------
Iteration 1174( 10) number of electron 520.0000126 magnetization
--------------------------------------------
Iteration 1174( 11) number of electron 520.0000126 magnetization
--------------------------------------------
Iteration 1174( 12) number of electron 520.0000126 magnetization
--------------------------------------------
Iteration 1174( 13) number of electron 520.0000126 magnetization
--------------------------------------------
Iteration 1174( 14) number of electron 520.0000126 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -29.4777066 1.1917801 -1.4979176 -16.7689737 -4.2811426 0.9988136
in kB -55.3033369 2.2359071 -2.8102539 -31.4603920 -8.0318823 1.8738814
external PRESSURE = -18.6258946 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.02 kB
total pressure = -11.61 kB
Total+kin. -49.490 10.794 3.876 -31.335 -7.681 1.375
energy-cutoff : 400.00
volume of cell : 853.99
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.88469 3.83990 0.16568 -1.382749 0.903735 0.159359
1.54274 1.65653 1.43957 -0.128469 1.779595 0.082236
3.80330 3.68880 2.76351 -1.641621 1.044965 1.235732
1.61224 1.68276 4.10332 -0.588903 0.485340 1.817819
4.00561 3.93056 5.46352 -1.148589 0.172155 -0.164951
1.70361 1.84311 6.80105 -1.696646 -0.410687 0.374358
3.81127 3.92266 8.19050 -0.118485 -1.505108 0.402887
1.66762 1.73603 9.42366 -0.168580 1.942485 -0.071773
4.45658 8.55553 0.12226 1.037429 -0.557360 -0.801676
1.79866 6.08359 1.45167 1.424961 -0.667380 0.983114
4.02966 8.19253 2.76623 -0.013342 -1.879414 -0.028132
1.95122 6.07111 4.11230 0.077499 -1.483444 -1.466523
4.76887 8.66560 5.40726 -0.725828 0.866616 1.124146
1.87705 6.02803 6.62823 0.185404 -0.431814 1.241369
4.02000 8.08013 8.08607 -0.553407 -0.084087 -0.416615
1.92448 6.13589 9.62295 0.567398 -1.082079 -1.274645
8.76142 4.58540 10.68617 1.565748 -1.090803 2.597985
5.78622 1.68472 1.25274 -0.995766 -1.481155 1.341574
8.17787 3.94639 2.76379 1.415803 0.142009 -0.665991
6.10525 2.03396 4.14749 0.459130 -0.951979 -0.339416
8.72225 4.47018 5.36772 1.005483 0.957290 1.806104
6.04170 1.93450 6.78472 0.839078 0.146973 -0.890712
8.20284 4.07000 8.09609 1.163772 -0.827393 -0.824151
6.20747 2.02038 9.47414 0.075796 0.016375 -0.202287
9.40759 9.01419 10.70922 -2.300296 -0.148983 1.899677
6.09745 5.88370 1.21537 -0.251681 0.071138 -1.996683
9.11495 8.81121 2.90235 -0.481908 1.812423 -1.439933
6.72415 6.72740 3.88585 0.640131 -1.453838 -2.121062
9.26277 8.91778 5.50398 1.057050 2.390550 1.057742
6.15608 6.00420 6.44826 0.605018 0.408417 0.685774
9.00773 8.60220 8.13079 1.122836 0.922273 0.537952
6.62153 6.70279 9.19072 0.931583 -0.815296 1.837549
0.78367 0.89859 5.47215 -1.167592 -1.698357 -0.060139
2.94000 4.61001 1.50210 0.332961 -0.461897 -0.778287
4.42762 2.79066 1.42021 1.238639 -0.376712 -0.630172
2.45565 2.44801 0.04394 -2.108303 -1.840212 0.752682
0.84871 0.86293 2.80171 -1.489023 -0.695547 0.844267
3.03321 4.63679 4.19445 0.429272 -0.639843 -0.584997
4.56776 2.81775 4.14558 0.190629 1.042968 1.272852
2.45109 2.44078 2.83901 0.113854 1.118944 -1.436745
0.61743 0.84426 0.11811 1.005883 0.519524 -1.203353
2.99779 4.64473 6.82241 -0.901080 0.702320 -2.304322
4.65770 2.99450 6.79025 0.021962 0.188096 0.916846
2.50175 2.43684 5.48767 -0.020397 0.958632 -1.417861
0.80379 1.30542 8.08652 0.895161 -1.056216 0.444415
2.93646 4.58722 9.64450 -0.017160 1.408045 -0.942944
4.74792 3.08844 9.54385 0.725380 -0.623087 -1.121252
2.57414 2.70605 8.11683 -0.322947 -0.842136 0.828072
0.88655 5.28185 5.38631 0.591087 -0.537148 -0.186901
2.62216 0.24963 1.38777 1.092094 0.656026 0.073631
5.04084 7.53003 1.42047 -0.501807 0.592593 -0.712521
2.69714 6.84076 0.12893 0.095545 -0.588801 0.197632
1.03241 5.38791 2.79248 0.451744 1.122217 0.011241
2.86095 0.40679 4.10026 0.239294 -0.931939 0.279594
5.22072 7.75298 4.01755 0.215483 -0.993837 -0.151780
2.85876 6.93248 2.73937 0.611028 0.302254 1.586839
0.91067 5.18510 0.10101 -0.349858 0.192392 0.985462
2.84292 0.38335 6.82040 0.786486 -0.601341 -0.025969
5.10862 7.53362 6.72636 -0.482397 0.140549 -0.170453
2.82457 6.76700 5.41067 -1.539807 0.283182 0.610165
1.04323 5.26339 8.10188 1.392895 -1.075359 0.699552
2.83715 0.39199 9.43467 -1.289060 -0.603462 -0.578233
5.12738 7.62804 9.32590 0.318933 -0.325864 1.010601
2.78913 6.86167 8.21308 0.962522 0.481475 -0.967317
5.27172 0.86699 5.48883 -0.177362 -0.058192 0.375780
7.72515 4.96568 1.33372 -0.900143 -0.991547 0.840124
9.32110 3.34449 1.40844 -1.153443 0.947363 0.969722
6.74048 2.55451 0.23710 -0.498316 0.390826 -0.627591
5.37671 0.99397 2.74719 1.064349 0.092766 0.068751
7.86261 5.14642 3.99175 -0.698392 0.392660 0.474957
9.26389 3.44019 4.21035 0.652781 -1.776713 -2.310912
6.90571 2.88928 2.89453 0.150919 0.701992 -0.474539
4.93859 0.89749 10.73081 0.269411 0.466150 0.256231
7.71072 5.01925 6.68245 -0.462347 0.241973 -0.673842
9.35876 3.51650 6.78984 -0.794735 1.280079 -0.553684
6.76681 2.78279 5.55479 -0.377764 0.111670 -1.517187
5.43061 0.98696 8.18874 0.610799 0.402774 -1.048536
7.75532 5.09104 9.47127 -0.976424 0.528555 -2.111212
9.28466 3.53310 9.44014 0.411672 -0.243951 0.818340
6.97773 2.89720 8.04079 -1.369804 -0.086876 1.644684
5.16310 5.17979 5.50860 0.299582 -0.659297 -0.325899
7.73952 8.98229 0.72069 1.495287 0.290126 0.156170
0.83622 7.62260 1.48079 -0.848424 -0.402602 -0.076776
6.98335 6.76543 0.08500 -1.347615 0.669121 -0.076166
5.99995 5.87989 2.78918 -0.623616 -0.708890 -0.459030
7.55435 0.90766 4.27990 0.336322 -1.812970 0.013014
9.74517 7.90519 4.17650 0.583372 0.514650 0.619786
7.54632 7.77984 2.86064 0.792843 -0.584132 1.036088
5.06511 5.04994 0.26878 1.439685 0.615337 0.433074
7.55481 0.76194 6.80390 -0.396490 -0.641920 0.029186
9.52269 7.64911 6.68566 0.750589 0.378283 -1.071604
7.01881 6.97615 5.37054 0.900515 0.459892 3.816871
6.05232 5.76305 8.05342 0.178053 0.211475 -0.919250
7.67531 1.01312 9.40708 0.919478 -1.576799 -1.583227
9.60706 7.66591 9.77229 -0.356587 0.574737 0.073850
7.62119 7.68044 8.39638 -0.665466 0.877293 -1.004923
7.38329 8.09249 0.50380 -0.905635 -0.802800 -0.150020
1.54498 4.33218 8.19323 -1.309834 1.654211 -0.331029
7.77104 1.04408 2.05270 0.755548 0.116418 0.802102
1.44912 8.26300 8.25558 -1.740471 0.796345 -0.623356
4.94907 4.52562 2.82310 -0.518718 -0.279023 -0.191430
4.55405 5.07297 8.21239 0.495005 0.167982 0.261940
6.76595 8.44536 2.88251 0.404692 1.765415 -0.988123
6.63637 8.85856 8.08859 0.097854 0.970289 0.713392
-----------------------------------------------------------------------------------
total drift: -0.013561 0.001643 0.007152
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.6944596052 eV
energy without entropy= -740.7063504699 energy(sigma->0) = -740.69842323
d Force =-0.7967013E+00[-0.110E+02, 0.942E+01] d Energy =-0.8483306E+00 0.516E-01
d Force = 0.4798385E+02[-0.575E+01, 0.102E+03] d Ewald = 0.1255876E+03-0.776E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 754350 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 1175 -------------------------------------------
RANDOM_SEED = 569612804 754992 0
--------------------------------------- Ionic step 1176 -------------------------------------------
RANDOM_SEED = 569612804 755634 0
--------------------------------------- Ionic step 1177 -------------------------------------------
RANDOM_SEED = 569612804 756276 0
--------------------------------------- Ionic step 1178 -------------------------------------------
RANDOM_SEED = 569612804 756918 0
--------------------------------------- Ionic step 1179 -------------------------------------------
RANDOM_SEED = 569612804 757560 0
--------------------------------------- Ionic step 1180 -------------------------------------------
RANDOM_SEED = 569612804 758202 0
--------------------------------------- Ionic step 1181 -------------------------------------------
RANDOM_SEED = 569612804 758844 0
--------------------------------------- Ionic step 1182 -------------------------------------------
RANDOM_SEED = 569612804 759486 0
--------------------------------------- Ionic step 1183 -------------------------------------------
RANDOM_SEED = 569612804 760128 0
--------------------------------------- Ionic step 1184 -------------------------------------------
--------------------------------------------
Iteration 1184( 1) number of electron 520.0000126 magnetization
--------------------------------------------
Iteration 1184( 2) number of electron 520.0000126 magnetization
--------------------------------------------
Iteration 1184( 3) number of electron 520.0000126 magnetization
--------------------------------------------
Iteration 1184( 4) number of electron 519.9999774 magnetization
--------------------------------------------
Iteration 1184( 5) number of electron 519.9999775 magnetization
--------------------------------------------
Iteration 1184( 6) number of electron 519.9999776 magnetization
--------------------------------------------
Iteration 1184( 7) number of electron 519.9999776 magnetization
--------------------------------------------
Iteration 1184( 8) number of electron 519.9999776 magnetization
--------------------------------------------
Iteration 1184( 9) number of electron 519.9999776 magnetization
--------------------------------------------
Iteration 1184( 10) number of electron 519.9999776 magnetization
--------------------------------------------
Iteration 1184( 11) number of electron 519.9999776 magnetization
--------------------------------------------
Iteration 1184( 12) number of electron 519.9999776 magnetization
--------------------------------------------
Iteration 1184( 13) number of electron 519.9999776 magnetization
--------------------------------------------
Iteration 1184( 14) number of electron 519.9999776 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -16.7315949 12.2068927 0.2515054 -2.0647229 -6.7045675 -6.0132334
in kB -31.4300630 22.9304743 0.4724493 -3.8785526 -12.5944346 -11.2957734
external PRESSURE = -2.6757132 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.97 kB
total pressure = 4.29 kB
Total+kin. -22.295 29.606 5.569 -2.520 -12.239 -11.546
energy-cutoff : 400.00
volume of cell : 852.91
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.88938 3.84470 0.14819 0.472067 0.848293 0.414035
1.57732 1.74929 1.45591 -1.501048 -1.878572 0.896205
3.72474 3.72493 2.83497 0.931670 0.442929 -0.031944
1.63007 1.74004 4.11305 -2.449966 -1.378231 0.541516
4.04615 3.88012 5.49614 -0.514067 0.496753 -0.172062
1.62542 1.76784 6.80095 0.726811 0.297089 -1.554046
3.85411 3.80864 8.21530 -0.032009 -0.599283 -0.985547
1.64273 1.76909 9.49205 -0.673521 0.042012 -2.161382
4.48244 8.53435 0.17096 -0.680310 -0.218001 -1.724811
1.87764 6.00142 1.44749 -0.418686 0.327271 -0.387170
4.00891 8.09512 2.82946 0.816560 -0.014299 -0.306033
1.93331 6.07006 4.09820 0.267685 -0.696515 1.035725
4.70771 8.69769 5.43150 -0.151105 -0.986216 1.014351
1.91799 5.96965 6.63506 -0.464582 1.122780 0.486627
4.05571 8.07905 8.08874 -0.232251 0.035019 0.621522
1.98918 6.18310 9.55492 -1.492057 -0.784826 -0.073164
8.69470 4.47625 0.08844 0.954715 -0.529071 -1.538974
5.73986 1.55639 1.22476 0.037794 1.723184 0.672469
8.25113 3.94268 2.69794 -1.387895 -0.146233 3.125428
6.15755 1.95632 4.12096 -0.173951 0.340854 -1.071485
8.71408 4.48973 5.40024 1.344723 0.296852 -0.931795
6.07653 1.94996 6.73271 0.403679 -1.454430 0.246177
8.18900 3.97947 8.07741 0.718805 0.243687 -0.299641
6.28505 2.02070 9.43912 0.237846 -0.090684 2.593820
9.30730 8.85645 0.08215 0.321194 0.341015 -1.036812
6.07293 5.89740 1.18881 -0.260802 0.023301 1.130268
9.19680 8.83510 2.89854 -0.416850 0.353660 0.511460
6.73060 6.64901 3.86931 1.430639 0.146218 3.292228
9.29549 8.90817 5.52781 0.363304 -0.237212 1.676905
6.18258 5.95646 6.46053 -0.754282 1.028224 0.172421
9.02903 8.56495 8.11473 -0.536320 -0.710469 0.739063
6.64826 6.69312 9.22452 0.402845 -0.573479 -1.306246
0.69803 0.79088 5.49378 0.915323 1.052573 0.292430
2.85496 4.54761 1.40965 1.371437 -0.001326 0.670819
4.45315 2.82477 1.41211 0.563388 0.002409 -0.091090
2.34659 2.40122 0.13096 0.394102 0.874217 -0.663446
0.72578 0.80668 2.82517 1.143366 1.060447 -0.251515
3.11378 4.61053 4.25109 -1.474722 0.451660 -2.234651
4.59363 2.87465 4.21728 0.676801 -1.173554 -0.261694
2.44028 2.49880 2.80318 -0.816503 -0.171807 -0.416595
0.64280 0.84245 0.01627 -0.294475 -0.701249 1.900208
3.05011 4.65031 6.65807 -0.323385 -0.509520 2.319839
4.68201 2.91035 6.87938 -0.670576 0.721767 -0.754432
2.42634 2.41433 5.43155 -0.238351 0.428543 0.865445
0.89195 1.26243 8.09151 -1.341285 -0.489560 1.692681
2.98558 4.66383 9.60075 -0.343115 -0.072588 -0.172665
4.75425 2.99077 9.52141 -0.543982 0.857475 0.615240
2.54413 2.69983 8.10497 0.207693 0.301482 0.962619
0.99929 5.23743 5.37595 -1.872957 -1.981824 -0.597991
2.72213 0.31418 1.48858 -0.665992 0.675213 -0.148982
4.97824 7.51627 1.47810 0.640695 -0.603331 -0.830396
2.67658 6.82130 0.12781 0.617349 0.003865 1.312790
1.05421 5.40728 2.75621 0.219716 -0.121882 1.295192
2.76459 0.36833 4.07700 1.327503 -0.760252 1.052915
5.21906 7.66780 4.05494 -0.929245 0.314479 0.116925
2.83722 6.92030 2.83964 0.297931 -0.494745 -0.354854
0.85882 5.21649 0.15761 -0.233643 -0.523770 -0.099027
2.85588 0.38451 6.82462 -0.044758 0.787110 -0.554161
5.03544 7.52081 6.75558 -0.088398 0.227086 -0.905179
2.78850 6.76638 5.47369 -0.289182 0.592322 -1.233022
1.05151 5.26887 8.10112 2.008983 -0.228330 0.330652
2.79804 0.38463 9.44587 -0.151294 -0.629531 -0.005345
5.15350 7.62181 9.42667 -0.678840 0.332553 0.000192
2.77674 6.95174 8.23315 1.157495 -0.664037 -1.060537
5.19462 0.91154 5.45275 0.562579 -0.245500 0.609993
7.63147 4.88455 1.34285 -0.413562 0.543831 -0.358831
9.21290 3.31603 1.49961 1.606265 0.062313 -1.432041
6.76938 2.55760 0.29519 -1.277400 -1.399898 -1.759463
5.37918 0.90591 2.71074 1.181950 0.591712 0.628279
7.89091 5.18445 4.03358 0.084167 -0.741965 -0.359215
9.33053 3.35433 4.10477 -1.045413 1.197933 0.518656
6.93449 2.93592 2.88300 -0.300733 -0.501187 0.814983
4.76406 0.91654 0.04506 0.988029 -1.174499 -0.062122
7.57218 4.94698 6.63672 1.633656 -0.767279 0.422176
9.26830 3.54521 6.74931 0.469510 -0.721001 0.670111
6.80999 2.72963 5.49707 -0.089833 0.410272 -0.239017
5.49376 1.08288 8.21514 -1.354422 0.991907 -0.674250
7.68049 5.03485 9.31826 1.325110 0.427278 2.240566
9.35432 3.48776 9.50865 -1.180267 0.860912 0.292563
6.93949 2.81687 8.15133 1.356594 2.573203 -1.845375
5.26054 4.99129 5.54741 1.101151 1.453134 -0.025575
7.71345 8.94039 0.62051 0.233120 1.224828 0.948029
9.73766 7.87924 1.52988 0.503436 1.429357 -0.364883
6.88134 6.83608 0.10180 0.735901 -0.750498 0.627400
5.97134 5.78794 2.79591 -0.284393 -0.091461 -1.446826
7.52308 0.80438 4.32840 -0.129865 -0.676714 -1.238404
0.73543 7.48686 4.19874 0.354063 0.192968 -1.565542
7.61663 7.67837 2.92132 -0.589082 0.814158 -0.498114
5.06509 5.14875 0.22974 -0.533458 -1.577716 -0.375383
7.52680 0.66905 6.82029 -0.631534 0.697276 -0.942947
9.59064 7.55442 6.65442 -0.574922 0.828034 -0.372578
7.03107 7.02283 5.51176 -0.127357 -0.698096 -1.865639
5.98405 5.85308 8.04939 -0.081240 0.045257 -0.334510
7.82241 0.94872 9.31274 -1.146284 -0.014188 0.649898
9.59357 7.63307 9.72482 0.551409 0.439979 0.245884
7.57494 7.70807 8.36335 -0.211782 0.204446 0.091778
7.37119 8.02958 0.43808 -0.895816 -0.906931 0.006120
1.66417 4.47433 8.24853 -1.250818 -0.180019 -0.244182
7.70962 1.05291 2.12392 0.453029 -0.237492 -0.013373
1.35955 8.29596 8.05856 0.178114 0.682388 0.102932
4.93449 4.46458 2.90100 -0.790212 0.128589 -0.819072
4.71975 4.88570 8.32013 -0.135049 0.005495 -0.471559
6.83827 8.37088 2.68259 1.086508 0.373153 0.307126
6.74185 9.07163 8.29951 0.791404 -2.869529 -0.202640
-----------------------------------------------------------------------------------
total drift: -0.015730 -0.008032 0.046422
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.2911316649 eV
energy without entropy= -741.3029548849 energy(sigma->0) = -741.29507274
d Force = 0.6168826E+00[-0.997E+01, 0.112E+02] d Energy = 0.5966721E+00 0.202E-01
d Force =-0.1019517E+02[-0.876E+02, 0.673E+02] d Ewald = 0.3382206E+01-0.136E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 760770 0
maximum distance moved by ions : 0.83E-02
--------------------------------------- Ionic step 1185 -------------------------------------------
RANDOM_SEED = 569612804 761412 0
--------------------------------------- Ionic step 1186 -------------------------------------------
RANDOM_SEED = 569612804 762054 0
--------------------------------------- Ionic step 1187 -------------------------------------------
RANDOM_SEED = 569612804 762696 0
--------------------------------------- Ionic step 1188 -------------------------------------------
RANDOM_SEED = 569612804 763338 0
--------------------------------------- Ionic step 1189 -------------------------------------------
RANDOM_SEED = 569612804 763980 0
--------------------------------------- Ionic step 1190 -------------------------------------------
RANDOM_SEED = 569612804 764622 0
--------------------------------------- Ionic step 1191 -------------------------------------------
RANDOM_SEED = 569612804 765264 0
--------------------------------------- Ionic step 1192 -------------------------------------------
RANDOM_SEED = 569612804 765906 0
--------------------------------------- Ionic step 1193 -------------------------------------------
RANDOM_SEED = 569612804 766548 0
--------------------------------------- Ionic step 1194 -------------------------------------------
RANDOM_SEED = 569612804 767190 0
--------------------------------------- Ionic step 1195 -------------------------------------------
RANDOM_SEED = 569612804 767832 0
--------------------------------------- Ionic step 1196 -------------------------------------------
RANDOM_SEED = 569612804 768474 0
--------------------------------------- Ionic step 1197 -------------------------------------------
RANDOM_SEED = 569612804 769116 0
--------------------------------------- Ionic step 1198 -------------------------------------------
--------------------------------------------
Iteration 1198( 1) number of electron 519.9999776 magnetization
--------------------------------------------
Iteration 1198( 2) number of electron 519.9999776 magnetization
--------------------------------------------
Iteration 1198( 3) number of electron 519.9999776 magnetization
--------------------------------------------
Iteration 1198( 4) number of electron 519.9999945 magnetization
--------------------------------------------
Iteration 1198( 5) number of electron 519.9999949 magnetization
--------------------------------------------
Iteration 1198( 6) number of electron 519.9999951 magnetization
--------------------------------------------
Iteration 1198( 7) number of electron 519.9999950 magnetization
--------------------------------------------
Iteration 1198( 8) number of electron 519.9999950 magnetization
--------------------------------------------
Iteration 1198( 9) number of electron 519.9999951 magnetization
--------------------------------------------
Iteration 1198( 10) number of electron 519.9999950 magnetization
--------------------------------------------
Iteration 1198( 11) number of electron 519.9999950 magnetization
--------------------------------------------
Iteration 1198( 12) number of electron 519.9999950 magnetization
--------------------------------------------
Iteration 1198( 13) number of electron 519.9999950 magnetization
--------------------------------------------
Iteration 1198( 14) number of electron 519.9999950 magnetization
--------------------------------------------
Iteration 1198( 15) number of electron 519.9999950 magnetization
--------------------------------------------
Iteration 1198( 16) number of electron 519.9999950 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -3.2940430 19.8678422 11.1321488 -0.2288031 0.6836886 0.7009048
in kB -6.1933489 37.3548492 20.9302921 -0.4301880 1.2854484 1.3178176
external PRESSURE = 17.3639308 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.30 kB
total pressure = 24.66 kB
Total+kin. 0.712 44.382 28.886 -1.114 1.197 3.160
energy-cutoff : 400.00
volume of cell : 852.15
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.86931 3.85270 0.16454 -1.758219 -0.685854 -0.353559
1.50363 1.72377 1.45668 0.426440 -0.922822 1.501726
3.75284 3.76117 2.76234 0.173136 -0.970601 1.680065
1.56540 1.66228 4.14931 -0.013002 0.129044 -0.570899
4.05590 3.97856 5.53438 -0.410299 -0.853396 -2.634375
1.54916 1.73565 6.74508 0.043439 0.729091 -0.054090
3.82336 3.71918 8.18571 1.961875 1.625082 -0.175749
1.69243 1.76260 9.42763 -1.192340 0.855260 1.668042
4.37406 8.47526 0.11416 0.076353 0.050000 1.057276
1.81899 5.97468 1.49012 -0.066882 1.254409 -0.816998
4.05726 7.99239 2.81514 0.713025 1.580930 -0.949986
1.90805 6.01035 4.15450 -1.256836 -0.310604 -2.761606
4.67982 8.60131 5.43564 0.804436 0.864613 0.000686
1.90505 5.97658 6.68021 -0.032075 1.341735 -0.915853
4.07502 8.11777 8.04807 -0.196508 -0.004883 0.255146
2.05900 6.21300 9.48738 0.106682 0.059391 2.725110
8.65072 4.47672 0.15450 3.012740 -0.275589 -1.139709
5.74510 1.56129 1.22827 -1.362752 -0.241535 1.165752
8.19313 3.90429 2.79821 0.351243 -1.337804 -0.800083
6.13536 1.85523 4.09486 -0.195242 1.372545 -0.921769
8.69851 4.44842 5.36697 1.339736 -0.986211 0.186624
6.17304 1.78539 6.64354 -1.607601 -0.059291 0.867384
8.27346 4.01256 8.10354 0.692148 -0.292640 0.151695
6.34710 2.10816 9.34342 -1.273693 -1.051863 1.348470
9.28906 8.90690 10.72030 1.241534 1.189478 2.761889
5.99456 5.82295 1.11433 0.663707 2.131977 1.955803
9.17922 8.74617 2.89478 0.353170 0.688401 -1.612641
6.75137 6.53465 3.89040 -0.147052 0.083270 0.050291
9.27908 8.74836 5.52952 1.157358 0.747649 -1.306916
6.24753 5.92515 6.45994 -0.501183 1.148346 0.734232
9.07011 8.53335 8.08476 1.574829 0.262524 0.961543
6.65166 6.66136 9.17864 0.905279 -0.077538 0.379457
0.64320 0.82048 5.53329 0.349039 -0.716601 -0.615603
2.86056 4.52607 1.49479 0.950308 0.520501 -0.772289
4.43057 2.77914 1.38183 0.396449 -0.038092 0.415772
2.35895 2.40839 0.13036 -0.166540 0.359921 -1.260807
0.81910 0.81198 2.86497 -1.106307 -0.313095 0.430001
3.08070 4.73198 4.14709 0.224691 -0.601730 0.278033
4.61912 3.01439 4.18460 -0.043066 -1.370816 0.678017
2.30907 2.52920 2.85799 1.162069 0.309667 -0.613694
0.62150 0.82985 0.23763 -0.768629 -0.108659 -2.007063
3.00176 4.58243 6.75654 -0.784687 0.896970 -0.580753
4.64738 2.90737 6.77293 0.367713 0.009667 1.056466
2.25628 2.54259 5.41590 0.521926 -0.782391 1.038697
0.80890 1.29981 8.12708 -0.188042 -0.434779 0.706463
2.89267 4.71623 9.56617 0.750346 -0.990484 0.956624
4.77090 3.07540 9.52063 -0.298018 -1.089939 -0.776452
2.55799 2.65177 8.22927 -0.124247 -0.315499 -0.779706
0.85138 5.21034 5.44351 1.061606 -0.628551 -0.757662
2.79593 0.37452 1.50075 -0.720467 -0.468008 0.835523
4.95768 7.43260 1.37380 0.141272 -0.293632 0.135854
2.73415 6.82421 0.21562 -0.341416 -0.803763 -1.526821
0.93183 5.41840 2.77824 1.388164 0.093117 1.479786
2.87141 0.36191 4.19320 -0.917879 0.033729 -0.780110
5.14759 7.55602 4.15085 -0.025903 -0.065487 -1.657857
2.83836 6.93772 2.75227 -1.237058 -1.706043 1.092319
0.87052 5.18963 0.27804 -1.020240 0.383322 -1.442544
2.89776 0.45250 6.78761 -0.542272 0.524989 0.632809
5.02276 7.51518 6.70391 0.243120 0.047690 0.569367
2.60317 6.81091 5.41090 1.759377 -0.184501 1.313143
1.13881 5.33351 8.14262 0.090278 -0.347276 -0.522908
2.65683 0.31730 9.47329 0.554213 -0.298521 -0.981194
5.00865 7.56097 9.43455 1.242027 -0.187158 -1.711074
2.85523 6.97906 8.01498 -0.570571 -1.901942 1.132673
5.20765 0.89410 5.39695 0.439895 -0.756902 0.982280
7.59035 4.80519 1.36254 -1.879498 0.888207 -0.087541
9.29763 3.32845 1.49900 -1.562502 0.898914 0.441652
6.60077 2.48486 0.19496 1.649218 1.373590 -1.015474
5.55007 0.96650 2.79042 -1.010509 -0.803950 -0.788462
7.79675 5.14187 3.93652 0.412799 -0.676334 2.102369
9.24697 3.39093 4.15441 -1.057068 -0.239881 -0.390761
6.89298 2.87097 2.88260 0.839411 0.250574 0.369669
4.80903 0.73399 0.14399 -0.942172 -0.219530 -1.773597
7.71617 4.99415 6.65479 0.217382 -0.700122 0.442343
9.28481 3.35771 6.77359 -1.207345 2.454526 0.328927
6.84256 2.62837 5.44566 0.455170 0.910398 -0.635730
5.63961 0.96817 8.13052 -1.921103 2.619089 0.412481
7.70347 5.10183 9.39174 0.612953 0.197677 0.356591
9.31619 3.58763 9.55306 -0.557418 -1.014865 -0.846203
6.95044 2.93520 8.01738 0.468506 0.381466 0.335172
5.27660 5.09647 5.54013 -0.340718 -0.364028 -0.422680
7.66095 8.97156 0.71407 0.402529 -1.222350 -0.236672
9.73298 7.93258 1.46629 0.432776 -0.525871 0.468315
6.88442 6.85325 0.04341 -0.250499 -1.483298 1.502241
5.89856 5.90635 2.73828 -0.427243 -1.108590 -1.657760
7.52109 0.57518 4.26587 -0.707018 1.275545 1.047403
0.74426 7.42186 4.11703 0.538601 0.281659 0.371958
7.64834 7.50727 2.89678 0.976181 0.558847 -0.098474
4.97833 5.06847 0.17607 1.213502 0.160190 -0.152028
7.53804 0.61139 6.78363 -0.273258 0.554175 -0.565924
9.60518 7.52107 6.64281 -1.542769 -0.000764 0.025786
6.96337 6.94274 5.42835 2.027924 0.577661 0.691262
6.01184 5.82198 8.02412 -0.518178 -0.323431 -0.627291
7.78405 0.96984 9.35532 0.001722 -0.807646 -0.568451
9.76439 7.67658 9.71477 -0.935769 -0.013262 -0.806340
7.60942 7.73174 8.34123 -0.951089 -1.221784 0.690495
7.08247 8.15812 0.40838 0.671859 0.455006 0.301868
1.69705 4.50011 8.15799 -0.927256 -0.297252 0.560929
7.81410 1.01163 2.05078 0.617136 -0.143563 0.995348
1.46697 8.24301 7.95222 -1.458264 1.086379 0.284152
5.03910 4.42912 2.72442 -1.198182 -0.016456 -0.541789
4.51353 4.97489 8.35350 0.094487 -0.896272 -0.881955
6.98689 8.21368 2.77098 -0.694392 1.420056 -0.670133
6.85532 8.88646 8.31074 0.345042 -1.065647 -0.332850
-----------------------------------------------------------------------------------
total drift: -0.014456 0.017883 0.013098
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.2373678146 eV
energy without entropy= -740.2621437584 energy(sigma->0) = -740.24562646
d Force =-0.1114805E+01[-0.118E+02, 0.953E+01] d Energy =-0.1053764E+01-0.610E-01
d Force =-0.4168356E+02[-0.135E+03, 0.514E+02] d Ewald =-0.3037554E+02-0.113E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 769758 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 1199 -------------------------------------------
RANDOM_SEED = 569612804 770400 0
--------------------------------------- Ionic step 1200 -------------------------------------------
RANDOM_SEED = 569612804 771042 0
--------------------------------------- Ionic step 1201 -------------------------------------------
RANDOM_SEED = 569612804 771684 0
--------------------------------------- Ionic step 1202 -------------------------------------------
RANDOM_SEED = 569612804 772326 0
--------------------------------------- Ionic step 1203 -------------------------------------------
RANDOM_SEED = 569612804 772968 0
--------------------------------------- Ionic step 1204 -------------------------------------------
RANDOM_SEED = 569612804 773610 0
--------------------------------------- Ionic step 1205 -------------------------------------------
RANDOM_SEED = 569612804 774252 0
--------------------------------------- Ionic step 1206 -------------------------------------------
RANDOM_SEED = 569612804 774894 0
--------------------------------------- Ionic step 1207 -------------------------------------------
RANDOM_SEED = 569612804 775536 0
--------------------------------------- Ionic step 1208 -------------------------------------------
--------------------------------------------
Iteration 1208( 1) number of electron 519.9999950 magnetization
--------------------------------------------
Iteration 1208( 2) number of electron 519.9999950 magnetization
--------------------------------------------
Iteration 1208( 3) number of electron 519.9999950 magnetization
--------------------------------------------
Iteration 1208( 4) number of electron 519.9999721 magnetization
--------------------------------------------
Iteration 1208( 5) number of electron 519.9999723 magnetization
--------------------------------------------
Iteration 1208( 6) number of electron 519.9999724 magnetization
--------------------------------------------
Iteration 1208( 7) number of electron 519.9999723 magnetization
--------------------------------------------
Iteration 1208( 8) number of electron 519.9999723 magnetization
--------------------------------------------
Iteration 1208( 9) number of electron 519.9999723 magnetization
--------------------------------------------
Iteration 1208( 10) number of electron 519.9999723 magnetization
--------------------------------------------
Iteration 1208( 11) number of electron 519.9999723 magnetization
--------------------------------------------
Iteration 1208( 12) number of electron 519.9999723 magnetization
--------------------------------------------
Iteration 1208( 13) number of electron 519.9999723 magnetization
--------------------------------------------
Iteration 1208( 14) number of electron 519.9999723 magnetization
--------------------------------------------
Iteration 1208( 15) number of electron 519.9999723 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -15.2832062 12.8193222 8.7020166 -0.6298543 2.1479561 4.6696931
in kB -28.6532038 24.0338740 16.3146824 -1.1808612 4.0270231 8.7548166
external PRESSURE = 3.8984509 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.20 kB
total pressure = 11.10 kB
Total+kin. -20.337 30.812 22.814 -0.487 3.706 9.383
energy-cutoff : 400.00
volume of cell : 854.58
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.77132 3.84975 0.16258 2.593914 -1.422596 0.769919
1.53034 1.63066 1.51648 -0.348042 0.721704 -0.039525
3.63594 3.69036 2.80632 2.624220 0.307739 -0.167441
1.51557 1.59922 4.15903 -0.054208 1.194350 1.280590
3.96930 3.93091 5.44714 1.331622 1.092092 0.428264
1.54235 1.80852 6.80482 0.099679 -0.412422 0.323878
3.89885 3.76632 8.14598 0.205729 0.654361 -0.132903
1.65366 1.85842 9.48761 -0.677114 -1.113901 -1.108171
4.35727 8.35470 0.08724 -1.111596 0.489535 -2.282688
1.85711 6.04054 1.45064 -0.755266 0.321672 0.105113
4.01169 8.05579 2.82428 0.377929 -1.518830 -2.133780
1.87875 6.00222 4.11764 0.437077 1.094413 0.327586
4.70930 8.58535 5.38174 0.574509 0.287451 0.956414
1.94701 6.02140 6.66288 -0.716044 0.717953 0.233996
4.06837 8.12093 8.02069 -0.797218 0.188769 -0.228438
2.07455 6.18634 9.52294 -1.934494 -1.091181 -0.908800
8.75480 4.48759 0.10361 -1.629803 0.853254 1.161544
5.67987 1.44784 1.18911 -0.772127 1.158537 -0.346769
8.19360 3.82464 2.83470 -2.465630 1.452705 -2.133295
6.17072 1.85136 4.06233 -1.192623 -0.862712 0.224599
8.77031 4.37125 5.38284 -0.226726 2.453779 0.424485
6.03740 1.77139 6.66219 1.056488 1.510881 -1.747502
8.34993 3.90659 8.11244 -1.447851 2.014541 0.122511
6.28143 2.09079 9.32824 0.803577 0.612479 2.400262
9.31938 8.93203 0.06258 -2.247245 -1.061835 -2.255350
5.98351 5.86691 1.07154 0.531281 -0.969455 0.391335
9.14470 8.70231 2.80141 0.233644 -0.461323 2.021383
6.69345 6.57452 3.83342 1.585050 -0.699928 1.164671
9.25478 8.76709 5.47512 0.310537 0.388837 -0.139916
6.34715 5.92726 6.44289 -1.160942 -0.957998 -0.550824
9.07509 8.57121 8.09485 0.200126 0.117396 -0.015002
6.73931 6.57914 9.14735 0.603638 -0.201176 -0.588945
0.60534 0.80188 5.51139 1.566593 0.582368 -0.076060
2.88082 4.65212 1.39906 0.101291 -1.228014 0.971446
4.34229 2.63332 1.35716 -0.157829 2.021819 0.245498
2.30042 2.38491 0.13205 0.126287 0.517693 0.658482
0.78344 0.79007 2.90183 -0.413207 0.624908 -1.050558
3.11439 4.71764 4.16372 -1.543909 -0.279434 -0.500791
4.61641 2.97124 4.21437 -0.560784 -1.893633 -0.441809
2.32959 2.56746 2.81407 -0.993485 -1.585837 0.548823
0.47536 0.95088 0.30599 1.760083 1.040209 -0.750392
2.91462 4.57965 6.68740 0.382167 0.267514 0.221589
4.55975 2.90579 6.74507 1.016019 -1.062593 0.038746
2.16153 2.56669 5.41758 1.015384 -1.092897 -0.434263
0.76006 1.41026 8.20474 -0.825858 -0.674356 -0.770471
2.97814 4.53906 9.61120 -0.400598 1.768017 -1.439760
4.80417 3.03446 9.43495 -0.456260 -1.084254 0.510978
2.51742 2.63816 8.17897 1.240098 1.313967 -0.155302
0.87895 5.27164 5.36080 0.617915 -1.414173 -0.323509
2.71526 0.25762 1.50819 -0.915360 0.392154 0.433451
4.99207 7.41464 1.27692 -0.788106 -0.940049 1.972222
2.78686 6.80511 0.09161 0.181567 0.449509 0.717097
0.96200 5.47293 2.81793 0.444567 -0.607169 -1.792946
2.84201 0.33875 4.11659 0.184185 0.165578 0.812201
5.17701 7.50004 4.00060 -1.119711 1.885696 0.765418
2.75673 6.87758 2.78525 2.053088 1.062825 -0.309915
0.90014 5.33810 0.03845 -0.484389 -0.640043 1.816361
2.93238 0.51607 6.78975 -1.070166 -0.180628 0.210033
5.08034 7.57284 6.68755 -0.273629 -0.574810 0.830556
2.75959 6.84404 5.44031 -0.696503 -0.915321 -0.372779
1.18183 5.22999 8.21403 0.311030 0.285109 -1.357855
2.59136 0.25934 9.45380 -0.111620 1.005330 0.350052
5.02363 7.58568 9.31264 1.504932 -1.192169 -0.210683
2.80148 6.94866 8.07647 0.378584 -1.229319 -0.118787
5.29171 0.76528 5.43548 -1.250460 -0.063903 -0.093034
7.42854 4.72385 1.23723 1.897247 0.486228 -0.031414
9.27895 3.47362 1.53290 0.623591 -0.732113 -0.055696
6.67543 2.48221 0.22334 -1.226657 -1.334248 -1.059759
5.46985 0.88480 2.76600 -0.329175 0.344971 -0.426096
7.72917 5.11310 3.96937 0.885983 -0.881751 0.939439
9.18143 3.37892 4.12125 1.317553 -1.691082 0.251352
6.92977 2.77758 2.97921 1.413516 1.641013 -2.063834
4.72509 0.62736 0.09054 1.180168 1.230826 -0.773042
7.89911 5.03125 6.70661 -1.993617 0.321113 -0.589014
9.29188 3.44583 6.77092 1.581452 -1.176709 -0.170291
6.83005 2.58894 5.40705 -0.641974 0.978644 1.739845
5.52981 1.05382 8.13857 -0.443130 -0.142363 -0.027834
7.84280 5.13383 9.38139 -0.164601 0.416865 -0.575067
9.24930 3.52151 9.54631 1.575751 -1.448102 0.581398
6.99835 2.93379 8.00588 -0.471542 -0.286944 0.845220
5.22539 5.11177 5.58824 0.674219 -0.059292 -0.114601
7.70794 8.92761 0.68809 0.023691 -1.368497 -0.489587
0.72748 7.60438 1.30099 0.955044 -1.271012 2.251445
6.88390 6.78104 0.02900 0.460836 0.459187 -0.222767
5.93302 5.90799 2.63878 -0.214148 -1.120171 0.281927
7.48247 0.59508 4.24054 0.561310 -0.189479 0.791603
0.80968 7.49285 4.11246 -0.351946 0.436671 -0.356587
7.73922 7.54343 2.84951 0.391919 -1.375663 0.618719
5.05512 4.93881 0.20044 -0.307952 0.118892 -0.571257
7.55996 0.69701 6.73005 -0.815090 -0.570503 1.469191
9.54815 7.50106 6.63383 -0.242971 0.320009 0.237977
7.02363 6.95194 5.41054 1.154371 0.804441 -1.136211
6.08045 5.69593 7.98252 0.501145 1.564463 1.075083
7.81788 0.94508 9.36495 -1.388743 0.330019 -0.598378
9.69687 7.76106 9.55844 0.754747 -0.660698 1.714171
7.51801 7.77905 8.30698 -0.184786 -0.359745 0.122853
7.31643 8.02145 0.26593 -0.266011 0.798547 0.689832
1.57858 4.29639 8.17840 -0.211563 0.948452 0.252044
7.74505 0.98489 2.20599 0.436686 0.709397 -0.816809
1.40647 8.45149 7.95351 -0.315887 0.337821 -0.800899
4.82965 4.49135 2.78413 -0.486001 -0.231377 -0.932814
4.85216 4.88202 8.10055 -2.340231 -1.242925 0.097855
7.09564 8.02498 2.33303 -0.916011 1.202963 -0.911173
6.78452 8.91598 8.15097 0.068600 -0.884586 0.319853
-----------------------------------------------------------------------------------
total drift: -0.000201 0.006445 0.017914
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.0216555139 eV
energy without entropy= -740.0340141383 energy(sigma->0) = -740.02577506
d Force =-0.2930960E+00[-0.112E+02, 0.106E+02] d Energy =-0.2157123E+00-0.774E-01
d Force =-0.1450219E+02[-0.898E+02, 0.608E+02] d Ewald =-0.3843053E+02 0.239E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 776178 0
maximum distance moved by ions : 0.97E-02
--------------------------------------- Ionic step 1209 -------------------------------------------
RANDOM_SEED = 569612804 776820 0
--------------------------------------- Ionic step 1210 -------------------------------------------
RANDOM_SEED = 569612804 777462 0
--------------------------------------- Ionic step 1211 -------------------------------------------
RANDOM_SEED = 569612804 778104 0
--------------------------------------- Ionic step 1212 -------------------------------------------
RANDOM_SEED = 569612804 778746 0
--------------------------------------- Ionic step 1213 -------------------------------------------
RANDOM_SEED = 569612804 779388 0
--------------------------------------- Ionic step 1214 -------------------------------------------
RANDOM_SEED = 569612804 780030 0
--------------------------------------- Ionic step 1215 -------------------------------------------
RANDOM_SEED = 569612804 780672 0
--------------------------------------- Ionic step 1216 -------------------------------------------
RANDOM_SEED = 569612804 781314 0
--------------------------------------- Ionic step 1217 -------------------------------------------
RANDOM_SEED = 569612804 781956 0
--------------------------------------- Ionic step 1218 -------------------------------------------
--------------------------------------------
Iteration 1218( 1) number of electron 519.9999723 magnetization
--------------------------------------------
Iteration 1218( 2) number of electron 519.9999723 magnetization
--------------------------------------------
Iteration 1218( 3) number of electron 519.9999723 magnetization
--------------------------------------------
Iteration 1218( 4) number of electron 520.0000115 magnetization
--------------------------------------------
Iteration 1218( 5) number of electron 520.0000113 magnetization
--------------------------------------------
Iteration 1218( 6) number of electron 520.0000111 magnetization
--------------------------------------------
Iteration 1218( 7) number of electron 520.0000111 magnetization
--------------------------------------------
Iteration 1218( 8) number of electron 520.0000111 magnetization
--------------------------------------------
Iteration 1218( 9) number of electron 520.0000111 magnetization
--------------------------------------------
Iteration 1218( 10) number of electron 520.0000111 magnetization
--------------------------------------------
Iteration 1218( 11) number of electron 520.0000111 magnetization
--------------------------------------------
Iteration 1218( 12) number of electron 520.0000111 magnetization
--------------------------------------------
Iteration 1218( 13) number of electron 520.0000111 magnetization
--------------------------------------------
Iteration 1218( 14) number of electron 520.0000111 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -17.1865919 9.0795596 -1.5556986 19.8174747 2.9162223 5.4770798
in kB -32.1813243 17.0011747 -2.9129942 37.1075654 5.4605297 10.2556507
external PRESSURE = -6.0310479 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.78 kB
total pressure = 0.75 kB
Total+kin. -25.121 23.422 3.940 38.425 5.203 10.348
energy-cutoff : 400.00
volume of cell : 855.65
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.82988 3.80713 0.11085 0.559081 -0.179264 -1.095485
1.50559 1.62080 1.50613 -0.024618 0.956203 -0.141644
3.65463 3.65069 2.73807 -0.656388 -1.053405 0.814840
1.46345 1.67385 4.13082 0.788411 0.423281 1.019993
3.99179 3.93981 5.41440 0.009451 -0.347804 -1.168138
1.57258 1.81184 6.82357 -0.469111 -0.398392 -1.148300
3.86630 3.72146 8.05733 0.464069 0.650230 0.723015
1.58535 1.85014 9.48598 -0.819415 -0.803521 0.092438
4.30692 8.30635 -0.01908 -0.253191 0.449269 0.753545
1.92229 6.03141 1.46363 -0.493835 0.874982 -0.965329
3.96242 8.01654 2.79256 2.437415 1.382577 -2.101502
1.92294 6.05512 4.09307 -0.110093 -0.640062 -1.064250
4.64331 8.61245 5.37030 0.904299 -0.532385 -0.292197
1.90586 6.10119 6.68470 0.511138 -0.598527 -0.925539
4.06326 8.07774 7.95512 0.338391 -0.251300 1.289807
2.02527 6.03068 9.50560 0.199070 1.068874 1.056765
8.80549 4.48144 0.07634 -0.996503 -0.650679 1.027316
5.65363 1.46502 1.11124 -1.620697 0.343615 -0.879304
8.11023 3.84344 2.74928 1.119981 0.191766 -1.088686
6.11572 1.80484 3.97720 -0.756662 1.641637 1.302976
8.83188 4.45564 5.31605 0.391728 -0.999775 0.241087
6.02339 1.77011 6.64126 -0.312294 0.667480 -1.023277
8.30818 3.92063 8.06358 1.644397 1.757533 0.046490
6.29966 2.08302 9.34221 -0.990762 -1.523072 -1.039893
9.32963 8.88011 -0.00337 -0.165558 0.627642 0.592720
5.97829 5.82389 1.02900 0.565167 0.193645 1.772113
9.15275 8.65903 2.81259 1.213240 0.108417 -0.697772
6.71902 6.55728 3.80169 -0.273164 -0.667817 0.670458
9.17539 8.80795 5.42234 2.751182 0.305339 1.381299
6.32105 5.91054 6.34348 -0.902707 0.844465 2.673685
9.03423 8.63058 8.04507 1.241806 -0.081214 1.379123
6.78221 6.60923 9.12648 -0.507217 -0.983278 0.018998
0.73798 0.81058 5.48637 -1.994413 -0.848362 0.544278
2.90200 4.61043 1.30333 0.252249 -0.474491 1.676802
4.38394 2.75057 1.33909 0.635784 -0.374927 -0.137900
2.22885 2.46548 0.17581 0.784316 -0.452051 -1.011306
0.78378 0.83141 2.83957 -2.253567 -0.113483 0.682152
3.06011 4.70692 4.11221 0.751736 -1.450413 -0.488285
4.57189 2.77370 4.15759 -0.503654 1.302938 -0.593213
2.34803 2.46677 2.82003 0.343658 0.295319 -0.608956
0.40977 1.07309 0.28561 -0.059668 -2.049353 -1.017651
2.98470 4.64163 6.62261 -0.125652 -0.596556 0.776659
4.58273 2.84917 6.71180 0.212783 0.885211 0.363587
2.29489 2.49432 5.36875 0.518486 -0.265697 1.363731
0.61826 1.36627 8.17561 2.488367 0.204348 -1.249598
2.98123 4.54004 9.51186 -1.361980 1.099828 0.438907
4.69615 2.96022 9.44104 0.651667 -0.035817 -0.254371
2.54275 2.62432 8.13182 -1.276251 -0.421706 -0.003214
1.01055 5.20220 5.31674 -1.325909 0.346793 0.419370
2.53199 0.18066 1.48135 2.042085 -0.277036 -0.509691
4.86476 7.25742 1.31719 0.030431 1.966453 -1.182458
2.72971 6.82290 0.05295 0.276980 -0.842315 -0.034399
1.03878 5.42488 2.74298 0.412341 0.413980 0.786207
2.81425 0.26780 4.11548 -1.081454 1.341546 0.580358
5.15830 7.58671 3.95234 1.037583 -0.248667 0.664832
2.87592 6.87911 2.76300 -1.800402 -2.386778 0.664870
0.86567 5.33478 0.14695 0.576146 -0.001251 -0.801244
2.86020 0.44926 6.77432 -0.315189 -0.740851 1.123639
5.11204 7.51544 6.65162 -1.236905 0.623603 -0.240247
2.68146 6.79635 5.42109 0.978104 1.235939 0.048218
1.16828 5.29648 8.03536 0.268532 -1.691453 0.953612
2.54247 0.29283 9.51473 0.102974 0.015519 -1.424680
5.09654 7.56892 9.26423 -0.221511 0.526594 0.342315
2.97425 6.79920 8.19362 -1.591103 -0.116366 -2.090688
5.17888 0.78402 5.43297 0.653448 0.072700 0.001065
7.43997 4.71855 1.11569 0.736358 0.286273 1.184545
9.29761 3.52803 1.53410 -0.139512 -0.632899 0.214473
6.67752 2.36242 0.14579 -0.638272 0.689778 0.952593
5.44000 0.89484 2.62323 0.174931 -0.791232 1.273463
7.77905 4.97957 4.03783 -0.217699 0.849803 -0.951971
9.28439 3.29401 4.11493 -1.208846 0.374355 -0.241748
6.92234 2.75541 2.79793 -0.205190 -0.106211 0.607784
4.70781 0.79543 10.68263 0.951336 -0.846736 1.358041
7.79196 5.01131 6.59326 0.096832 -0.561250 0.169137
9.39163 3.46916 6.70747 -0.640179 0.631121 1.070099
6.76765 2.68225 5.44944 -0.614207 -1.178695 -0.891909
5.46810 1.03657 8.11224 0.972681 -0.112053 -0.200178
8.06785 5.21207 9.29010 -1.191715 -0.200466 -0.938080
9.30150 3.38764 9.58135 -0.323293 1.889440 -0.461031
7.08072 2.90627 8.07767 -2.225212 0.141571 0.067906
5.23736 5.10258 5.50291 0.226681 -0.494466 -0.666769
7.74882 8.84669 0.59273 0.367862 0.981866 0.718357
0.87276 7.58648 1.41742 -1.136867 0.734818 -0.123039
6.93688 6.75968 0.00328 -0.735424 -0.457014 0.331791
5.92406 5.83243 2.67746 0.429176 -1.731388 -1.684401
7.41208 0.57505 4.27792 -0.174091 0.396355 -0.147388
0.83075 7.54690 4.05576 -0.299165 -0.082239 1.375597
7.79720 7.41697 2.85323 -0.568190 0.638607 -0.848979
5.08353 4.94931 0.07633 -0.361901 -0.391193 -0.478160
7.51573 0.71934 6.79538 0.049528 -0.439279 -1.074042
9.48944 7.55873 6.60975 -0.239542 -0.521919 -1.338662
7.05423 7.00649 5.29888 0.627029 -0.603473 1.645731
6.03097 5.78345 8.00496 1.180608 -0.539388 -2.042313
7.74244 0.96684 9.29399 -0.192677 -0.818416 0.444631
9.69871 7.77318 9.61638 0.123602 -1.681473 -0.044861
7.51156 7.79747 8.31056 0.600444 0.622031 -0.969215
7.40044 7.97911 0.27289 -0.989591 -0.834438 -0.079227
1.54506 4.29896 7.98180 -0.616462 1.943646 0.088753
7.60416 0.85011 2.22347 0.827243 0.387584 -0.458363
1.39112 8.23846 7.99171 0.319794 0.932669 -0.624755
4.73735 4.44259 2.65200 1.515250 1.202729 -0.081112
4.54155 4.95457 8.13058 0.421263 -0.520116 -0.246491
7.09371 8.01712 2.48107 -0.010014 0.732780 -0.628367
6.82826 8.74705 8.06543 -0.560336 0.396884 0.670484
-----------------------------------------------------------------------------------
total drift: -0.011144 0.007624 -0.039619
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.3413657530 eV
energy without entropy= -740.3532723725 energy(sigma->0) = -740.34533463
d Force = 0.5014531E+00[-0.103E+02, 0.113E+02] d Energy = 0.3197102E+00 0.182E+00
d Force = 0.1874935E+01[-0.837E+02, 0.874E+02] d Ewald =-0.8656250E+01 0.105E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 782598 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 1219 -------------------------------------------
RANDOM_SEED = 569612804 783240 0
--------------------------------------- Ionic step 1220 -------------------------------------------
RANDOM_SEED = 569612804 783882 0
--------------------------------------- Ionic step 1221 -------------------------------------------
RANDOM_SEED = 569612804 784524 0
--------------------------------------- Ionic step 1222 -------------------------------------------
RANDOM_SEED = 569612804 785166 0
--------------------------------------- Ionic step 1223 -------------------------------------------
RANDOM_SEED = 569612804 785808 0
--------------------------------------- Ionic step 1224 -------------------------------------------
RANDOM_SEED = 569612804 786450 0
--------------------------------------- Ionic step 1225 -------------------------------------------
RANDOM_SEED = 569612804 787092 0
--------------------------------------- Ionic step 1226 -------------------------------------------
RANDOM_SEED = 569612804 787734 0
--------------------------------------- Ionic step 1227 -------------------------------------------
RANDOM_SEED = 569612804 788376 0
--------------------------------------- Ionic step 1228 -------------------------------------------
--------------------------------------------
Iteration 1228( 1) number of electron 520.0000111 magnetization
--------------------------------------------
Iteration 1228( 2) number of electron 520.0000111 magnetization
--------------------------------------------
Iteration 1228( 3) number of electron 520.0000111 magnetization
--------------------------------------------
Iteration 1228( 4) number of electron 519.9999944 magnetization
--------------------------------------------
Iteration 1228( 5) number of electron 519.9999945 magnetization
--------------------------------------------
Iteration 1228( 6) number of electron 519.9999945 magnetization
--------------------------------------------
Iteration 1228( 7) number of electron 519.9999944 magnetization
--------------------------------------------
Iteration 1228( 8) number of electron 519.9999944 magnetization
--------------------------------------------
Iteration 1228( 9) number of electron 519.9999944 magnetization
--------------------------------------------
Iteration 1228( 10) number of electron 519.9999944 magnetization
--------------------------------------------
Iteration 1228( 11) number of electron 519.9999944 magnetization
--------------------------------------------
Iteration 1228( 12) number of electron 519.9999944 magnetization
--------------------------------------------
Iteration 1228( 13) number of electron 519.9999944 magnetization
--------------------------------------------
Iteration 1228( 14) number of electron 519.9999944 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -14.0827796 9.2734944 -1.2162539 16.6136474 -0.7171735 0.2240355
in kB -26.3682507 17.3634632 -2.2772839 31.1069854 -1.3428180 0.4194785
external PRESSURE = -3.7606905 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.43 kB
total pressure = 2.67 kB
Total+kin. -19.949 23.884 4.072 30.018 -1.738 -0.581
energy-cutoff : 400.00
volume of cell : 855.69
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.85772 3.78399 0.00266 0.305888 0.097571 0.995055
1.45762 1.62144 1.45021 0.114856 1.260673 1.020029
3.72205 3.70412 2.68441 1.161916 -0.007893 0.989743
1.49767 1.69484 4.14663 0.787981 0.701815 -0.866683
4.03422 3.99785 5.35496 -0.175129 -1.158115 -0.145188
1.60864 1.78080 6.72848 1.069102 0.428383 0.785887
3.85076 3.82146 8.03087 -0.003602 -1.284484 0.727837
1.57938 1.83048 9.41688 -0.094666 -0.098607 -0.786296
4.29286 8.35638 -0.05126 -0.422835 -0.776053 -0.082333
1.91308 6.08341 1.43505 0.467513 -1.393722 0.125269
4.03418 8.04000 2.67670 0.124389 -0.868975 -0.235222
1.94767 6.05323 4.05743 -0.091606 -1.310994 0.075457
4.69250 8.60026 5.34677 -1.511605 0.151207 -0.561808
1.87202 6.14591 6.59856 -0.094158 -0.806873 0.297710
4.10484 8.08629 7.96673 -2.058534 -0.247380 -0.362739
2.01577 6.09982 9.47991 0.001107 0.098933 -0.492284
8.78199 4.48635 0.08205 1.016375 -0.558169 -0.118914
5.62967 1.47740 1.07352 -0.265202 1.485747 1.581038
8.03838 3.88991 2.66100 1.257095 -0.514604 0.178529
5.99077 1.83732 3.95728 0.831834 0.800918 -0.209340
8.87276 4.40906 5.29606 -2.338249 0.709359 0.132881
6.01710 1.79772 6.59272 -0.154869 1.001525 0.351849
8.36082 4.06048 8.06090 -1.705397 -0.150670 -1.792777
6.27834 2.03429 9.28952 -0.037283 1.379056 -0.477956
9.29666 8.79139 -0.02880 -0.351627 0.592005 0.466824
6.00324 5.78240 1.00889 -1.324117 -0.240538 0.137228
9.21725 8.70887 2.83845 -0.567309 0.429711 0.296001
6.71726 6.51581 3.79653 0.728026 -0.409103 0.893231
9.27142 8.93827 5.38880 -1.728067 -1.562940 1.204811
6.20475 5.97662 6.36413 1.669502 0.259697 -1.474496
9.07667 8.64658 8.03629 -0.130667 0.446431 -0.807787
6.75985 6.61942 9.06878 0.182535 -0.389353 -0.135479
0.67140 0.75907 5.45677 1.189193 2.662953 0.887600
2.98660 4.58314 1.40208 -0.689497 0.345462 -1.691206
4.51516 2.85412 1.31439 -0.212042 -1.178355 0.272239
2.28556 2.40545 0.08140 -0.653979 -0.767334 0.268248
0.60319 0.90048 2.91931 1.062545 -0.238832 -1.398834
3.06019 4.58563 4.10188 -1.187695 0.753938 0.257377
4.52932 2.83394 4.09524 0.413860 -0.833683 -0.125728
2.41941 2.42750 2.73093 -1.112147 -0.787838 0.284929
0.41742 0.91277 0.18944 1.522337 0.482997 -0.346276
3.10792 4.68940 6.65859 -1.563706 0.219861 0.343734
4.52827 2.92555 6.67669 1.824879 -0.483053 0.423619
2.39341 2.48349 5.43029 -1.702484 -0.940247 -0.620352
0.75968 1.39287 8.02004 -2.069419 -1.358598 1.623640
2.96377 4.61118 9.45929 -0.691741 0.666313 0.284168
4.63846 2.90683 9.42564 0.347228 -0.090435 -0.175248
2.52039 2.58209 8.18909 1.343070 2.055494 -1.779709
0.91009 5.22326 5.31971 2.318310 1.519705 -0.259844
2.54916 0.13789 1.42178 -0.443079 1.056197 0.741153
4.82449 7.28569 1.20263 1.050051 0.834345 1.041295
2.81011 6.78843 -0.00650 -0.540952 0.049063 0.324350
1.10852 5.40044 2.77241 -0.797312 0.589505 -0.945803
2.70515 0.32720 4.15921 2.065328 -1.918440 -0.898710
5.24311 7.59881 3.89371 -1.110599 0.691338 0.411357
2.95499 6.70698 2.75572 0.780882 2.501470 0.041368
0.95028 5.27734 0.09966 -0.519423 -0.340361 0.444296
2.79971 0.34742 6.78151 -0.056244 0.738309 -0.063295
5.03513 7.53302 6.62460 0.929145 -1.186361 -0.209234
2.70337 6.79544 5.36976 1.177463 0.354138 -0.793650
1.10671 5.35786 8.04368 0.264412 -0.787945 0.060800
2.62666 0.29577 9.36097 0.043813 -0.808447 0.647129
5.08250 7.51728 9.25698 0.284375 0.440531 -0.342770
2.86052 6.81317 7.92070 0.235281 1.249013 1.817326
5.13384 0.81422 5.47462 0.261568 -0.256618 -0.564704
7.48473 4.69674 1.11736 0.650237 0.429067 0.233698
9.34684 3.49097 1.54687 -0.805055 -0.334612 -1.131099
6.60102 2.48849 0.11083 -0.258902 -1.804365 -0.043024
5.44391 0.82703 2.64685 -0.367581 0.331170 -0.708029
7.81223 5.10415 3.87802 0.680504 -1.133127 0.428332
9.24583 3.30365 4.07322 -0.148876 0.320087 0.941274
6.92799 2.72359 2.75289 -0.583452 -0.000459 0.530646
4.58111 0.73821 0.08570 0.776885 -1.012863 -0.463569
7.78705 5.05888 6.48668 -0.450766 -1.510221 1.026985
9.37643 3.57589 6.72262 0.933124 -1.445135 0.451593
6.65479 2.63663 5.27962 0.362511 0.185748 1.568844
5.51276 1.00142 8.13430 -0.198000 1.054901 -0.585524
7.99932 5.29077 9.21222 -0.283878 -0.003243 0.958069
9.27288 3.46435 9.52432 -0.082698 0.540768 -0.065717
6.97772 3.05498 8.05304 -0.188766 -0.490276 0.425673
5.26319 5.12575 5.40523 0.056676 -0.199973 -0.762047
7.72355 8.79160 0.50197 -0.412717 0.103089 0.461819
0.85299 7.58497 1.42199 0.172814 -0.514495 -0.470181
6.83519 6.71096 -0.01922 1.134530 0.673439 -0.778943
6.01295 5.71946 2.56888 0.252469 1.181662 1.334014
7.33264 0.54574 4.28783 1.504073 -0.036048 -0.231474
0.85781 7.55327 4.13429 -0.505344 0.198523 -1.814027
7.73049 7.44181 2.82263 0.969183 0.112098 -0.447716
5.08899 4.93094 0.05515 -0.049167 -0.022922 -0.829864
7.49225 0.77060 6.79039 1.077260 -0.389865 -0.895617
9.50932 7.60034 6.50554 0.265424 0.931372 1.114178
7.07395 6.94787 5.38148 -0.521216 0.751032 -1.914465
6.09847 5.77869 7.89569 -0.049246 0.382722 1.872279
7.73519 0.96570 9.31161 0.662394 -0.918653 -0.174998
9.73162 7.64119 9.62369 -0.861978 0.141204 0.055417
7.53725 7.84314 8.19559 -0.006272 -2.066145 1.218386
7.39942 7.81614 0.40567 -0.608245 0.374807 0.004414
1.56270 4.46785 8.04596 -0.258602 0.028527 -0.157526
7.74998 0.84754 2.10474 -0.014347 0.052530 -0.122287
1.41170 8.38097 8.11099 0.010563 0.153911 -0.727484
4.89314 4.54679 2.86684 -1.256298 -0.862213 -0.557909
4.81816 4.80330 8.33037 -0.395452 -0.283813 -0.566840
7.12058 8.12967 2.50659 -0.817974 1.190763 -0.448432
6.91974 8.75092 8.18127 -0.826790 0.597560 -0.453816
-----------------------------------------------------------------------------------
total drift: -0.016358 0.005195 -0.055632
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.1886262328 eV
energy without entropy= -741.2002399594 energy(sigma->0) = -741.19249748
d Force = 0.6659905E+00[-0.103E+02, 0.116E+02] d Energy = 0.8472605E+00-0.181E+00
d Force = 0.3907391E+02[-0.475E+02, 0.126E+03] d Ewald = 0.3812681E+02 0.947E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 789018 0
maximum distance moved by ions : 0.17E-01
--------------------------------------- Ionic step 1229 -------------------------------------------
RANDOM_SEED = 569612804 789660 0
--------------------------------------- Ionic step 1230 -------------------------------------------
RANDOM_SEED = 569612804 790302 0
--------------------------------------- Ionic step 1231 -------------------------------------------
RANDOM_SEED = 569612804 790944 0
--------------------------------------- Ionic step 1232 -------------------------------------------
RANDOM_SEED = 569612804 791586 0
--------------------------------------- Ionic step 1233 -------------------------------------------
RANDOM_SEED = 569612804 792228 0
--------------------------------------- Ionic step 1234 -------------------------------------------
RANDOM_SEED = 569612804 792870 0
--------------------------------------- Ionic step 1235 -------------------------------------------
RANDOM_SEED = 569612804 793512 0
--------------------------------------- Ionic step 1236 -------------------------------------------
RANDOM_SEED = 569612804 794154 0
--------------------------------------- Ionic step 1237 -------------------------------------------
RANDOM_SEED = 569612804 794796 0
--------------------------------------- Ionic step 1238 -------------------------------------------
RANDOM_SEED = 569612804 795438 0
--------------------------------------- Ionic step 1239 -------------------------------------------
RANDOM_SEED = 569612804 796080 0
--------------------------------------- Ionic step 1240 -------------------------------------------
RANDOM_SEED = 569612804 796722 0
--------------------------------------- Ionic step 1241 -------------------------------------------
RANDOM_SEED = 569612804 797364 0
--------------------------------------- Ionic step 1242 -------------------------------------------
RANDOM_SEED = 569612804 798006 0
--------------------------------------- Ionic step 1243 -------------------------------------------
--------------------------------------------
Iteration 1243( 1) number of electron 519.9999944 magnetization
--------------------------------------------
Iteration 1243( 2) number of electron 519.9999944 magnetization
--------------------------------------------
Iteration 1243( 3) number of electron 519.9999944 magnetization
--------------------------------------------
Iteration 1243( 4) number of electron 519.9999800 magnetization
--------------------------------------------
Iteration 1243( 5) number of electron 519.9999801 magnetization
--------------------------------------------
Iteration 1243( 6) number of electron 519.9999801 magnetization
--------------------------------------------
Iteration 1243( 7) number of electron 519.9999801 magnetization
--------------------------------------------
Iteration 1243( 8) number of electron 519.9999801 magnetization
--------------------------------------------
Iteration 1243( 9) number of electron 519.9999801 magnetization
--------------------------------------------
Iteration 1243( 10) number of electron 519.9999801 magnetization
--------------------------------------------
Iteration 1243( 11) number of electron 519.9999801 magnetization
--------------------------------------------
Iteration 1243( 12) number of electron 519.9999801 magnetization
--------------------------------------------
Iteration 1243( 13) number of electron 519.9999801 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -18.4512651 6.5942932 3.6895961 -9.9038855 11.7499758 5.1822371
in kB -34.5707316 12.3552255 6.9129155 -18.5561568 22.0150358 9.7095634
external PRESSURE = -5.1008636 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.35 kB
total pressure = 2.25 kB
Total+kin. -28.052 20.124 14.680 -17.801 21.386 8.656
energy-cutoff : 400.00
volume of cell : 855.12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.82981 3.77736 0.02229 -0.057030 1.777561 -0.984925
1.50446 1.69798 1.42118 -0.617551 -0.104149 2.115725
3.74643 3.67161 2.66348 -1.633641 2.200181 2.549283
1.53484 1.74453 4.08295 -0.476167 0.213398 2.124901
4.00478 4.01582 5.40528 -0.623268 0.246154 -1.981421
1.63876 1.87679 6.81889 -1.183626 0.170865 -2.526467
3.85413 3.85258 8.02406 -2.475561 -1.473279 1.285732
1.54683 1.79896 9.44895 -0.501723 -0.002491 -1.692062
4.27618 8.40108 10.61824 1.368431 0.167494 0.028476
1.94377 6.07369 1.40198 0.130004 0.195151 0.311121
4.20219 8.13101 2.58125 -1.285296 -2.064595 1.688154
2.04592 6.14073 3.99755 -0.414600 -0.814539 0.499933
4.61793 8.69129 5.23921 0.678193 -1.106850 0.655789
1.83859 6.09363 6.57997 0.550517 0.636329 -1.488964
3.96477 8.10252 7.89827 0.905970 -0.105375 -0.806068
1.98813 6.18124 9.45361 -0.636568 -0.171876 0.647689
8.84352 4.46906 0.04611 -0.624226 2.246894 2.274877
5.57782 1.52083 1.13841 0.832840 0.680099 -0.615128
8.09917 3.90526 2.67598 0.547457 -0.725314 0.298439
5.95772 1.90458 4.00253 2.685685 1.497322 1.624586
8.81304 4.47881 5.27125 1.117373 -0.162860 0.465272
5.95338 1.86873 6.67021 0.987800 0.433232 -2.055114
8.12004 4.17810 7.97681 2.148577 -1.221310 -1.386967
6.19021 2.14381 9.29155 -0.008140 -1.765603 -0.257896
9.23483 8.88451 0.03081 -0.140188 -0.435443 -1.009472
5.95990 5.85597 1.05395 0.158622 -0.619169 -0.338176
9.17300 8.80596 2.79811 0.520725 0.215380 0.821835
6.77685 6.56594 3.81294 0.951493 1.129514 -0.418101
9.28112 8.96167 5.39841 0.397020 1.741588 -0.177744
6.25524 6.03680 6.31315 -0.464340 0.788009 -0.991864
9.02032 8.76867 7.96376 -0.160418 -0.735635 1.804503
6.65454 6.60440 9.14268 0.627591 0.808006 -1.320947
0.61777 0.94703 5.52335 0.985741 -0.450776 -0.647663
2.93022 4.60614 1.26379 0.735502 -0.976386 1.533712
4.52029 2.93329 1.36922 0.132843 -2.613350 -1.273697
2.39901 2.33132 0.06238 -0.834975 0.422768 0.115781
0.65759 1.00039 2.82876 0.546338 -1.212981 -0.853679
2.92195 4.64763 4.15511 2.193429 -0.544260 -0.829794
4.52137 2.91803 4.11781 0.528666 -0.815239 -0.298770
2.40427 2.54529 2.81008 -0.003117 -0.820128 -2.108684
0.56816 0.82873 0.12613 0.548854 1.043558 -0.103732
3.00299 4.72167 6.64290 0.567992 -0.009146 0.583648
4.53886 2.95406 6.74959 0.893198 0.164639 -1.470472
2.35054 2.56520 5.39750 -0.100962 -1.239781 0.255673
0.69658 1.43430 8.06935 0.176733 -0.516047 1.228749
2.99656 4.73850 9.47849 -0.172047 -1.086684 -0.647329
4.60983 2.90869 9.35826 -0.744287 1.329281 1.585401
2.50384 2.68662 8.07707 0.436142 0.855046 1.092279
0.91042 5.31813 5.22405 0.060984 0.163394 1.666397
2.55118 0.18756 1.52764 1.151447 0.625678 -1.771784
5.00027 7.37870 1.19666 -1.288230 1.155576 0.733133
2.75778 6.91538 0.02372 0.631129 0.211453 -0.458353
1.09898 5.59459 2.74579 -0.544556 -1.104783 -0.592618
2.80773 0.34437 4.05687 0.066544 -0.126495 -0.199341
5.26059 7.61606 3.88727 -0.812919 1.043637 -0.153856
3.01765 6.81353 2.65982 0.821365 1.520817 0.441231
1.06206 5.22503 0.11387 -2.686251 0.201214 -1.087601
2.76015 0.42658 6.73514 0.762131 -0.521738 0.615596
5.02367 7.54052 6.48188 -0.689123 0.457387 0.748249
2.76479 6.87141 5.34471 -0.300086 -0.340306 0.791347
1.10032 5.34969 8.01721 -0.919101 0.921943 0.331649
2.68297 0.27461 9.35275 -1.873389 1.364100 -0.010895
5.06886 7.61978 9.15314 0.327963 -0.790272 0.987810
2.76782 6.89241 8.05808 0.670995 0.616228 -1.238961
5.17989 0.85733 5.31792 -0.289462 0.430374 1.449102
7.54498 4.74460 1.14912 0.103229 0.778512 -0.003689
9.34171 3.50726 1.50175 0.504301 -0.773716 -1.059225
6.51379 2.44354 0.09555 0.172585 0.531185 1.281660
5.43776 0.91569 2.68842 -1.093991 -0.061121 -0.355661
7.93234 5.13503 3.93857 -1.385095 0.106345 -1.216349
9.26502 3.32283 4.06102 -1.252868 1.779396 0.318107
6.87847 2.81727 2.75943 -0.192027 0.160495 0.774261
4.65658 0.68805 0.08953 -1.696079 -0.920396 -0.170190
7.72371 5.06132 6.55427 0.163582 -0.035583 -0.491989
9.34625 3.55883 6.65381 -0.977639 1.215997 1.622078
6.70429 2.85525 5.44613 -1.300463 -2.698498 0.129455
5.42769 1.10891 8.10274 0.871263 0.259617 -0.406470
7.87268 5.22441 9.22919 -0.521197 2.237680 1.506579
9.24184 3.55146 9.55210 1.571351 -1.878792 -1.264751
6.91138 3.13386 8.17942 -0.671969 -0.678259 -1.279990
5.41120 5.06349 5.29455 -1.148575 0.609176 0.860622
7.64327 8.99437 0.57556 -0.638766 -1.656316 -0.151763
0.75047 7.49720 1.38190 0.295081 1.150059 -0.674574
6.83087 6.80586 -0.00823 0.979046 -0.086209 0.527176
6.02262 5.80672 2.65518 0.279611 -0.601952 -1.348544
7.41942 0.74407 4.26961 0.866124 0.005284 -0.337601
0.88256 7.66963 4.10487 0.188146 -0.475714 -1.701156
7.71259 7.68911 2.85275 0.598699 -2.011401 0.002919
5.03864 5.01604 0.01209 1.201820 0.168629 0.463467
7.51590 0.72948 6.75390 -1.688035 1.352923 -0.114791
9.57209 7.73241 6.58470 0.209581 -1.243224 -0.518642
7.13396 7.04943 5.30950 -0.048192 -0.401024 1.046106
6.04970 5.90583 7.87105 -0.449397 -0.820462 -0.101290
7.65964 0.98913 9.29424 0.159947 0.088058 0.534634
9.64168 7.76095 9.57387 0.111595 -0.865434 1.233916
7.48939 7.85958 8.28318 0.010292 -1.147878 0.404922
7.14873 8.11773 0.31353 0.230882 0.367526 0.076104
1.41243 4.44167 8.04567 0.451036 -1.349828 0.010216
7.87260 0.87825 1.93280 0.098269 0.890839 0.520691
1.33272 8.48108 8.05517 0.900236 0.209259 -0.265667
4.81022 4.57808 2.77870 -0.394151 0.424062 -0.183610
4.72028 4.84492 8.23960 1.386953 1.262852 -0.300985
7.11982 8.41380 2.60543 -1.479107 0.925299 -0.255448
6.90568 8.70489 8.33984 -0.687653 0.189162 -0.654788
-----------------------------------------------------------------------------------
total drift: 0.013871 0.003959 0.013263
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.7152570037 eV
energy without entropy= -740.7269531768 energy(sigma->0) = -740.71915573
d Force =-0.5598398E+00[-0.109E+02, 0.975E+01] d Energy =-0.4733692E+00-0.865E-01
d Force =-0.1845558E+02[-0.943E+02, 0.574E+02] d Ewald =-0.1712277E+02-0.133E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 798648 0
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 1244 -------------------------------------------
RANDOM_SEED = 569612804 799290 0
--------------------------------------- Ionic step 1245 -------------------------------------------
RANDOM_SEED = 569612804 799932 0
--------------------------------------- Ionic step 1246 -------------------------------------------
RANDOM_SEED = 569612804 800574 0
--------------------------------------- Ionic step 1247 -------------------------------------------
RANDOM_SEED = 569612804 801216 0
--------------------------------------- Ionic step 1248 -------------------------------------------
RANDOM_SEED = 569612804 801858 0
--------------------------------------- Ionic step 1249 -------------------------------------------
RANDOM_SEED = 569612804 802500 0
--------------------------------------- Ionic step 1250 -------------------------------------------
RANDOM_SEED = 569612804 803142 0
--------------------------------------- Ionic step 1251 -------------------------------------------
RANDOM_SEED = 569612804 803784 0
--------------------------------------- Ionic step 1252 -------------------------------------------
RANDOM_SEED = 569612804 804426 0
--------------------------------------- Ionic step 1253 -------------------------------------------
--------------------------------------------
Iteration 1253( 1) number of electron 519.9999801 magnetization
--------------------------------------------
Iteration 1253( 2) number of electron 519.9999801 magnetization
--------------------------------------------
Iteration 1253( 3) number of electron 519.9999801 magnetization
--------------------------------------------
Iteration 1253( 4) number of electron 520.0000455 magnetization
--------------------------------------------
Iteration 1253( 5) number of electron 520.0000455 magnetization
--------------------------------------------
Iteration 1253( 6) number of electron 520.0000454 magnetization
--------------------------------------------
Iteration 1253( 7) number of electron 520.0000455 magnetization
--------------------------------------------
Iteration 1253( 8) number of electron 520.0000455 magnetization
--------------------------------------------
Iteration 1253( 9) number of electron 520.0000455 magnetization
--------------------------------------------
Iteration 1253( 10) number of electron 520.0000455 magnetization
--------------------------------------------
Iteration 1253( 11) number of electron 520.0000455 magnetization
--------------------------------------------
Iteration 1253( 12) number of electron 520.0000455 magnetization
--------------------------------------------
Iteration 1253( 13) number of electron 520.0000455 magnetization
--------------------------------------------
Iteration 1253( 14) number of electron 520.0000455 magnetization
--------------------------------------------
Iteration 1253( 15) number of electron 520.0000455 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -12.3644987 1.9147840 7.9282686 -8.2906707 4.1900641 -2.1481886
in kB -23.1846439 3.5904073 14.8662787 -15.5458180 7.8567798 -4.0280636
external PRESSURE = -1.5759860 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.05 kB
total pressure = 5.48 kB
Total+kin. -16.728 11.380 21.774 -14.962 7.582 -5.362
energy-cutoff : 400.00
volume of cell : 854.45
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.83441 3.85287 0.01409 -0.448521 0.401775 0.892180
1.56630 1.77565 1.41149 -0.181169 -1.987141 -1.173815
3.64994 3.70854 2.71875 1.480737 0.793688 0.387643
1.43694 1.70675 4.07929 1.893862 0.258298 1.164684
3.99324 4.01319 5.40191 0.647480 -0.095929 -0.937837
1.64926 1.93975 6.81187 -0.423407 -0.827049 -0.004129
3.86543 3.87976 8.09523 -1.395497 -1.053962 0.006041
1.50827 1.76765 9.38961 0.208749 1.632286 1.292861
4.29034 8.50274 10.61959 0.445518 -0.568841 0.313889
1.95449 6.12549 1.41262 -0.435180 -0.106072 -0.424731
4.21358 8.12230 2.68479 -2.082004 0.031194 -2.236173
1.96934 6.16191 3.99872 0.440782 -0.717172 -0.070320
4.64921 8.69597 5.23159 0.733978 0.888444 0.684610
1.87849 6.14285 6.57336 -0.026026 0.000268 1.380469
3.97763 8.16088 7.89249 -0.029220 -1.027403 0.323072
1.94244 6.18705 9.47788 -0.211584 -0.253195 -0.294105
8.78501 4.50205 0.05549 0.970915 0.723089 -0.749131
5.57309 1.57210 1.06330 -0.496134 -1.342977 1.738004
8.19923 3.85084 2.68082 -1.609933 0.078374 0.038622
6.08389 1.93263 4.06978 -0.486516 0.577886 -0.430240
8.84848 4.57572 5.33725 -1.617145 -0.050018 -0.289806
5.98391 1.93996 6.64904 -0.173804 -0.793246 0.842517
8.15748 4.23534 7.93602 -1.721181 -1.433686 2.428815
6.13907 2.06690 9.35490 0.226015 0.492343 -2.073102
9.16841 9.03528 0.01925 0.720070 -0.465960 0.119173
6.00465 5.86603 0.97563 0.659199 0.978347 0.108237
9.21130 8.90802 2.80367 -0.947822 0.232198 -0.975716
6.91125 6.59956 3.72470 -0.154369 0.111103 1.174530
9.29108 9.00793 5.44052 -0.204197 0.352550 -0.287902
6.24167 6.10783 6.27312 -2.046747 -0.673459 -0.227852
8.97089 8.78873 8.07935 -2.226816 0.012655 -0.694238
6.65614 6.70993 9.08352 0.296092 -0.141401 0.559008
0.72852 0.87061 5.42206 -1.181284 -0.284269 0.989652
2.92395 4.60922 1.31981 -0.055882 0.228731 -0.077329
4.44516 2.81242 1.29297 -1.153770 0.735181 0.577464
2.32835 2.39007 -0.00773 0.372028 0.472088 0.867320
0.74641 0.91586 2.74060 -0.577857 0.221066 0.896907
3.02789 4.73462 4.12093 -0.203227 -1.003572 -0.540342
4.51369 2.89311 4.08173 0.024788 0.283121 0.451313
2.34224 2.58273 2.70332 -0.100383 -0.784793 1.193103
0.58669 0.87908 0.10074 -0.836525 -0.218047 -0.122560
3.09188 4.73969 6.70377 -1.063493 0.177360 -0.646421
4.59367 2.96040 6.75668 -0.502780 0.695029 -0.692025
2.37078 2.50013 5.42259 -0.372107 0.412302 -0.795890
0.66808 1.44034 8.03914 0.112596 -1.491217 -0.858545
2.96127 4.70700 9.45250 -0.206380 0.823260 0.155657
4.65197 3.04003 9.48047 -0.361074 -1.169157 -1.308407
2.45427 2.81884 8.14726 -0.088052 -1.398755 -1.278016
0.95351 5.31036 5.35238 -0.297675 -0.480175 -0.895014
2.62464 0.23215 1.41032 -0.067599 1.141923 0.961413
4.98533 7.50594 1.26244 0.286153 -1.148248 -0.211490
2.82789 6.90424 -0.02601 -0.666602 -0.408288 0.175502
1.04110 5.52278 2.71998 0.852396 0.259004 -0.299907
2.77485 0.35789 4.06761 0.577750 -0.370098 -0.127540
5.26592 7.69450 3.91001 0.025057 -0.431701 0.212289
2.99733 6.87966 2.67025 -0.271041 0.363032 0.653050
0.95090 5.25938 0.07880 -0.150524 1.158391 -0.203477
2.74712 0.39137 6.79227 0.323738 1.173545 -0.604575
4.97896 7.56546 6.46032 0.436440 -0.258088 0.723558
2.70373 6.82813 5.37586 1.093824 1.180099 -1.569076
0.99823 5.39040 7.97694 -1.017702 2.919076 0.740878
2.59295 0.37439 9.33886 0.394718 -1.548153 -0.448118
5.07926 7.66344 9.17073 -0.982485 0.028210 -0.083213
2.73077 6.88815 7.96025 1.160129 1.344048 0.958169
5.16836 0.93953 5.35618 -0.862114 -1.147822 0.643916
7.60659 4.81987 1.12890 -0.505072 -0.472303 0.863749
0.30816 3.01416 1.37904 -1.026211 0.588193 1.022014
6.52243 2.53504 0.12755 0.689424 -0.258366 0.614160
5.42902 0.97418 2.66275 -0.245881 -0.662564 0.312952
7.87120 5.10661 3.86183 0.844980 0.512565 1.637844
9.26885 3.41993 4.16205 -0.094790 -0.403932 -1.099066
6.90730 2.80666 2.85624 1.539870 1.898024 -0.454818
4.71222 0.73067 10.70453 1.155727 1.480438 -0.231938
7.66179 5.12842 6.57236 1.070316 -0.567606 -1.433030
9.22368 3.61018 6.74813 1.202538 0.326229 -0.711011
6.71129 2.73823 5.45372 0.358877 1.059567 -1.091131
5.46657 1.08794 8.05014 -0.100590 -0.076857 0.828245
7.80272 5.34177 9.27347 1.360610 -1.493346 -0.472815
9.32933 3.51784 9.60379 -1.635742 1.427069 -1.425565
6.88900 3.09244 8.15178 0.496874 0.231871 -0.853775
5.33040 5.08298 5.27905 0.731222 1.467980 1.387719
7.61631 9.00811 0.64370 -0.451085 -0.369393 -0.318980
0.77077 7.63818 1.33378 0.404466 -0.040285 0.498379
6.89477 6.91757 -0.03161 -0.769991 -1.312475 0.966906
6.19472 5.82759 2.54405 -1.830628 -0.087728 0.147184
7.47206 0.80055 4.29307 1.446568 -1.092468 0.161120
0.89781 7.63448 3.99450 -0.248029 0.067823 1.070832
7.63984 7.74778 2.83330 0.615622 1.497011 -0.688179
5.15365 5.09797 10.67321 0.408721 0.510176 0.760349
7.37182 0.73743 6.71934 1.945661 -0.443664 1.199667
9.56841 7.72944 6.60564 -0.426668 0.980063 -1.474543
7.19172 7.07535 5.31875 -0.612827 -0.612754 -1.086757
6.00774 5.93299 7.86486 0.066405 0.600919 -0.944050
7.61195 1.04735 9.36888 0.493063 -0.506197 0.029285
9.60817 7.87662 9.64719 0.262105 -1.706821 0.503642
7.55455 7.86964 8.28060 -1.309220 -0.070002 -0.730852
7.18546 8.02535 0.64853 0.528467 1.017844 -0.882875
1.35773 4.55183 7.86469 1.630020 -3.848601 0.325564
7.64216 1.00219 2.16273 0.986496 0.282113 -0.160208
1.22761 8.36386 8.08741 3.517810 1.363293 -0.542115
4.75680 4.57693 2.67897 0.327406 0.467218 -0.283481
4.81421 4.83402 8.15603 0.680461 0.596640 0.129211
6.92803 8.57640 2.68737 0.524869 -0.208783 0.058428
6.88183 8.70009 7.99443 -0.479727 0.362425 0.314221
-----------------------------------------------------------------------------------
total drift: -0.000697 0.003386 -0.030217
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.2612453059 eV
energy without entropy= -741.2964518557 energy(sigma->0) = -741.27298082
d Force = 0.5325942E+00[-0.992E+01, 0.110E+02] d Energy = 0.5459883E+00-0.134E-01
d Force =-0.2358187E+02[-0.984E+02, 0.512E+02] d Ewald =-0.2045483E+02-0.313E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 805068 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 1254 -------------------------------------------
RANDOM_SEED = 569612804 805710 0
--------------------------------------- Ionic step 1255 -------------------------------------------
RANDOM_SEED = 569612804 806352 0
--------------------------------------- Ionic step 1256 -------------------------------------------
RANDOM_SEED = 569612804 806994 0
--------------------------------------- Ionic step 1257 -------------------------------------------
RANDOM_SEED = 569612804 807636 0
--------------------------------------- Ionic step 1258 -------------------------------------------
RANDOM_SEED = 569612804 808278 0
--------------------------------------- Ionic step 1259 -------------------------------------------
RANDOM_SEED = 569612804 808920 0
--------------------------------------- Ionic step 1260 -------------------------------------------
RANDOM_SEED = 569612804 809562 0
--------------------------------------- Ionic step 1261 -------------------------------------------
RANDOM_SEED = 569612804 810204 0
--------------------------------------- Ionic step 1262 -------------------------------------------
RANDOM_SEED = 569612804 810846 0
--------------------------------------- Ionic step 1263 -------------------------------------------
RANDOM_SEED = 569612804 811488 0
--------------------------------------- Ionic step 1264 -------------------------------------------
RANDOM_SEED = 569612804 812130 0
--------------------------------------- Ionic step 1265 -------------------------------------------
RANDOM_SEED = 569612804 812772 0
--------------------------------------- Ionic step 1266 -------------------------------------------
RANDOM_SEED = 569612804 813414 0
--------------------------------------- Ionic step 1267 -------------------------------------------
RANDOM_SEED = 569612804 814056 0
--------------------------------------- Ionic step 1268 -------------------------------------------
RANDOM_SEED = 569612804 814698 0
--------------------------------------- Ionic step 1269 -------------------------------------------
RANDOM_SEED = 569612804 815340 0
--------------------------------------- Ionic step 1270 -------------------------------------------
RANDOM_SEED = 569612804 815982 0
--------------------------------------- Ionic step 1271 -------------------------------------------
RANDOM_SEED = 569612804 816624 0
--------------------------------------- Ionic step 1272 -------------------------------------------
RANDOM_SEED = 569612804 817266 0
--------------------------------------- Ionic step 1273 -------------------------------------------
RANDOM_SEED = 569612804 817908 0
--------------------------------------- Ionic step 1274 -------------------------------------------
RANDOM_SEED = 569612804 818550 0
--------------------------------------- Ionic step 1275 -------------------------------------------
RANDOM_SEED = 569612804 819192 0
--------------------------------------- Ionic step 1276 -------------------------------------------
RANDOM_SEED = 569612804 819834 0
--------------------------------------- Ionic step 1277 -------------------------------------------
RANDOM_SEED = 569612804 820476 0
--------------------------------------- Ionic step 1278 -------------------------------------------
RANDOM_SEED = 569612804 821118 0
--------------------------------------- Ionic step 1279 -------------------------------------------
RANDOM_SEED = 569612804 821760 0
--------------------------------------- Ionic step 1280 -------------------------------------------
RANDOM_SEED = 569612804 822402 0
--------------------------------------- Ionic step 1281 -------------------------------------------
RANDOM_SEED = 569612804 823044 0
--------------------------------------- Ionic step 1282 -------------------------------------------
RANDOM_SEED = 569612804 823686 0
--------------------------------------- Ionic step 1283 -------------------------------------------
RANDOM_SEED = 569612804 824328 0
--------------------------------------- Ionic step 1284 -------------------------------------------
RANDOM_SEED = 569612804 824970 0
--------------------------------------- Ionic step 1285 -------------------------------------------
RANDOM_SEED = 569612804 825612 0
--------------------------------------- Ionic step 1286 -------------------------------------------
RANDOM_SEED = 569612804 826254 0
--------------------------------------- Ionic step 1287 -------------------------------------------
RANDOM_SEED = 569612804 826896 0
--------------------------------------- Ionic step 1288 -------------------------------------------
RANDOM_SEED = 569612804 827538 0
--------------------------------------- Ionic step 1289 -------------------------------------------
RANDOM_SEED = 569612804 828180 0
--------------------------------------- Ionic step 1290 -------------------------------------------
RANDOM_SEED = 569612804 828822 0
--------------------------------------- Ionic step 1291 -------------------------------------------
RANDOM_SEED = 569612804 829464 0
--------------------------------------- Ionic step 1292 -------------------------------------------
RANDOM_SEED = 569612804 830106 0
--------------------------------------- Ionic step 1293 -------------------------------------------
--------------------------------------------
Iteration 1293( 1) number of electron 520.0000455 magnetization
--------------------------------------------
Iteration 1293( 2) number of electron 520.0000455 magnetization
--------------------------------------------
Iteration 1293( 3) number of electron 520.0000455 magnetization
--------------------------------------------
Iteration 1293( 4) number of electron 519.9999774 magnetization
--------------------------------------------
Iteration 1293( 5) number of electron 519.9999775 magnetization
--------------------------------------------
Iteration 1293( 6) number of electron 519.9999775 magnetization
--------------------------------------------
Iteration 1293( 7) number of electron 519.9999774 magnetization
--------------------------------------------
Iteration 1293( 8) number of electron 519.9999774 magnetization
--------------------------------------------
Iteration 1293( 9) number of electron 519.9999774 magnetization
--------------------------------------------
Iteration 1293( 10) number of electron 519.9999774 magnetization
--------------------------------------------
Iteration 1293( 11) number of electron 519.9999774 magnetization
--------------------------------------------
Iteration 1293( 12) number of electron 519.9999774 magnetization
--------------------------------------------
Iteration 1293( 13) number of electron 519.9999774 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -15.8089525 -3.6026790 -6.6989126 -9.1615644 11.1278931 12.1019142
in kB -29.5514510 -6.7344369 -12.5221825 -17.1255827 20.8012130 22.6219369
external PRESSURE = -16.2693568 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.35 kB
total pressure = -9.92 kB
Total+kin. -23.179 0.152 -6.737 -16.339 20.922 22.164
energy-cutoff : 400.00
volume of cell : 857.11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.86696 3.93949 0.04606 -0.547485 -0.055202 0.353335
1.53251 1.81802 1.43746 -0.269042 -0.528382 -0.266924
3.78932 3.79518 2.73596 -0.647306 -0.366625 0.376746
1.61743 1.77755 4.12846 -0.693175 0.387171 -0.658911
4.00397 4.10555 5.39115 0.457442 -1.257423 -2.210332
1.60736 1.95749 6.80166 0.056813 -0.719460 -0.759985
3.84288 3.93044 7.99579 0.199612 -1.007890 1.439883
1.54054 1.92190 9.39810 0.657702 -0.283041 0.963736
4.40290 8.58045 10.54730 0.656659 1.926562 1.439435
1.95120 6.17277 1.38434 -0.258285 0.045668 0.954469
4.10475 8.23086 2.56842 0.329229 -1.018148 1.040721
1.87481 6.26567 4.01065 0.612441 -1.500814 -1.480761
4.73940 8.92068 5.26298 0.455067 -0.638823 -1.164348
1.98538 6.20277 6.56971 -1.005046 0.671145 0.214373
4.04846 8.31418 7.89309 -0.600263 -0.599244 0.743507
1.96611 6.25584 9.42815 0.691994 0.223864 0.228575
8.70439 4.68744 -0.01086 -0.467456 -0.669090 1.758280
5.61013 1.68454 1.14695 0.626347 -1.083563 -0.030021
8.20440 4.06527 2.71834 -0.396332 -0.824780 -1.577703
6.17190 2.06742 4.04419 0.062142 1.001494 -0.216914
8.76945 4.63173 5.27027 -0.388936 0.202568 1.295137
6.05851 1.95289 6.67599 1.600576 1.468840 -2.124729
8.14427 4.16635 7.94355 -1.228023 -0.478230 -0.156269
6.06466 2.01276 9.38014 0.955896 0.178304 -0.309288
9.26271 9.07802 0.00445 -0.142375 0.021463 -0.520574
6.00876 5.96141 1.02323 -0.379867 -0.620135 2.937407
9.19535 9.17271 2.74645 0.622292 -0.923198 -0.234586
6.85381 6.73014 3.74674 -0.670960 1.718615 0.094019
9.35760 9.06511 5.39787 -0.029151 1.068856 1.128296
6.06012 6.20777 6.29708 2.573691 2.111027 1.437668
8.99875 8.79743 8.01496 -1.687508 -0.044792 0.766018
6.66317 6.77775 9.11330 1.731253 0.945759 -1.234171
0.74290 0.92442 5.51269 0.225321 0.226631 -0.218169
2.89821 4.61486 1.45856 0.720655 0.933440 -2.239033
4.53053 2.90730 1.22016 -1.960946 0.370656 1.666550
2.34989 2.49429 0.05637 -0.844721 -0.135117 -0.437933
0.69967 1.00089 2.82179 0.551635 0.208317 -0.224291
3.08339 4.72567 4.03131 0.116454 0.485841 0.631827
4.53790 2.90125 4.12656 0.542219 0.521628 -0.135060
2.44619 2.55956 2.68929 -0.338528 -0.558505 1.213945
0.56247 0.91923 0.06024 1.037324 1.150988 0.684694
3.02313 4.84786 6.60435 0.775456 -1.484278 0.391803
4.56714 2.91811 6.65694 -0.777349 1.846736 0.578709
2.32658 2.70284 5.38188 -0.190216 -1.481547 0.846520
0.83362 1.28575 8.10244 0.097674 2.433222 -1.088938
3.05240 4.77875 9.47378 -1.378074 0.472702 -0.433475
4.69507 3.13212 9.40235 -0.126891 -0.908853 -0.846625
2.51135 2.77063 8.09611 0.276378 0.990949 -0.207897
0.90432 5.37603 5.30821 0.634242 0.271850 -0.227240
2.66584 0.30643 1.40770 -0.314453 1.001237 -0.745991
4.94210 7.57331 1.15466 0.253947 -0.430664 0.150111
2.77456 6.88658 -0.00733 0.595156 0.275920 0.565431
1.07545 5.58241 2.72185 -0.388080 -0.039594 -0.643370
2.77067 0.43773 4.03339 1.293415 -0.586728 1.042910
5.29759 7.85439 3.82702 -1.879782 1.479894 0.819214
2.92556 7.02992 2.65719 0.268936 -0.260787 0.498469
0.87732 5.40695 0.05381 0.171794 -0.490476 0.417758
2.84665 0.50541 6.77237 0.061759 1.719550 -1.482890
4.94487 7.72088 6.50796 1.109442 -1.032914 -0.274167
2.76084 6.86737 5.25674 0.166379 1.069420 1.057400
1.21784 5.47490 8.03300 -1.128810 0.135632 0.461624
2.78521 0.44481 9.30455 -1.069471 -0.797088 0.209143
5.19555 7.82681 9.20061 -0.345375 -1.147494 -0.278694
2.87892 7.04811 8.00227 0.131784 0.243562 -0.316398
5.35412 0.93798 5.34005 -1.268922 -0.440499 0.882813
7.45029 4.82478 1.24487 1.471559 0.927891 -1.309812
9.31667 3.63748 1.44111 0.249161 -0.490398 -0.592948
6.60814 2.51986 0.12030 0.311563 0.253799 0.345077
5.52770 1.04885 2.67673 0.045991 0.526669 0.176766
7.82124 5.27425 3.87959 0.586889 0.255121 0.883604
9.28572 3.52558 4.04487 -0.597224 0.615326 0.507319
6.97034 3.01500 2.82619 -0.527433 -0.872442 0.902972
4.80462 0.88948 10.66396 0.456046 -0.012628 -0.337642
7.65886 5.17181 6.55996 0.939151 -0.760199 -0.157268
0.33900 3.26656 6.74998 -0.657710 0.028475 -0.119319
6.76316 2.96541 5.41605 -0.470304 -2.217716 0.020659
5.37810 1.05710 8.04078 0.236748 0.148407 0.008542
7.82213 5.35729 9.28155 -0.308923 -0.850643 -1.355430
9.22898 3.64756 9.42670 -0.124900 0.370622 -0.242249
6.87207 2.97961 7.94427 0.205324 0.699663 1.370574
5.34952 5.16822 5.40396 -2.480156 -1.373795 -1.281553
7.69645 9.05065 0.60562 0.006844 -1.549444 -0.640533
0.86974 7.72250 1.41071 -0.438904 0.910737 -0.631995
6.95806 6.84026 0.08576 0.497552 1.261591 -2.753717
5.93956 6.05561 2.61928 0.056250 -0.640406 -0.117478
7.59960 0.87239 4.27794 -1.006894 0.894189 -1.463537
0.82779 7.70847 3.96852 0.962446 -0.259381 1.963855
7.67672 7.84989 2.81167 1.055485 0.042577 -0.022447
5.06921 5.08871 0.11679 0.295877 0.670599 -0.672841
7.51960 0.77285 6.73384 -0.558729 0.678881 -0.726253
9.59783 7.82208 6.60815 1.020637 -0.645951 -2.299598
7.01741 7.19786 5.34057 0.087059 -1.167475 -0.529894
5.95247 6.01780 7.88835 0.464812 0.365047 0.376114
7.60557 1.04660 9.30237 0.132404 -1.180731 -0.703487
9.74917 7.95625 9.55593 -1.015829 -0.496512 0.528321
7.56712 7.87534 8.13574 -1.258525 -0.912904 1.651075
7.38453 8.10568 0.33225 -0.610862 0.622972 0.576624
1.35846 4.51676 8.17276 0.305377 -0.415598 -0.327495
7.69534 1.11142 1.85089 1.004996 0.405427 1.241433
1.28967 8.69285 8.05575 0.724758 -0.641954 -0.534452
5.01796 4.45144 2.58983 0.137370 0.560572 0.174016
4.76733 4.99185 8.08570 -0.437222 -0.837847 -0.389964
7.10262 8.66129 2.62912 -1.020748 -0.055935 0.042877
6.65894 9.04412 8.04275 0.356869 -0.255132 -0.100393
-----------------------------------------------------------------------------------
total drift: -0.006892 -0.002401 0.004362
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.7081758681 eV
energy without entropy= -741.7199438973 energy(sigma->0) = -741.71209854
d Force = 0.2175259E+00[-0.970E+01, 0.101E+02] d Energy = 0.4469306E+00-0.229E+00
d Force = 0.4142403E+02[-0.280E+02, 0.111E+03] d Ewald = 0.5487789E+01 0.359E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 830748 0
maximum distance moved by ions : 0.82E-02
--------------------------------------- Ionic step 1294 -------------------------------------------
RANDOM_SEED = 569612804 831390 0
--------------------------------------- Ionic step 1295 -------------------------------------------
RANDOM_SEED = 569612804 832032 0
--------------------------------------- Ionic step 1296 -------------------------------------------
RANDOM_SEED = 569612804 832674 0
--------------------------------------- Ionic step 1297 -------------------------------------------
RANDOM_SEED = 569612804 833316 0
--------------------------------------- Ionic step 1298 -------------------------------------------
RANDOM_SEED = 569612804 833958 0
--------------------------------------- Ionic step 1299 -------------------------------------------
RANDOM_SEED = 569612804 834600 0
--------------------------------------- Ionic step 1300 -------------------------------------------
RANDOM_SEED = 569612804 835242 0
--------------------------------------- Ionic step 1301 -------------------------------------------
RANDOM_SEED = 569612804 835884 0
--------------------------------------- Ionic step 1302 -------------------------------------------
RANDOM_SEED = 569612804 836526 0
--------------------------------------- Ionic step 1303 -------------------------------------------
--------------------------------------------
Iteration 1303( 1) number of electron 519.9999774 magnetization
--------------------------------------------
Iteration 1303( 2) number of electron 519.9999774 magnetization
--------------------------------------------
Iteration 1303( 3) number of electron 519.9999774 magnetization
--------------------------------------------
Iteration 1303( 4) number of electron 520.0000144 magnetization
--------------------------------------------
Iteration 1303( 5) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 1303( 6) number of electron 520.0000148 magnetization
--------------------------------------------
Iteration 1303( 7) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 1303( 8) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 1303( 9) number of electron 520.0000147 magnetization
--------------------------------------------
Iteration 1303( 10) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 1303( 11) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 1303( 12) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 1303( 13) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 1303( 14) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 1303( 15) number of electron 520.0000146 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -4.3996279 1.0042033 3.4868844 1.4111961 -1.2247948 1.2445943
in kB -8.2234429 1.8769788 6.5174136 2.6376983 -2.2892914 2.3262991
external PRESSURE = 0.0569832 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.69 kB
total pressure = 6.75 kB
Total+kin. -4.099 9.928 14.407 2.984 -2.966 1.924
energy-cutoff : 400.00
volume of cell : 857.18
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.86403 4.00805 0.02932 -0.360061 -1.175444 0.490538
1.55498 1.77026 1.40404 -0.421885 0.017010 0.913977
3.78694 3.79939 2.75296 -1.729240 0.272152 -1.477919
1.56181 1.72307 4.11425 0.149572 0.585932 0.102640
3.95986 3.96100 5.29780 -0.167668 2.825493 3.048056
1.64713 1.94276 6.78187 -0.370922 -0.499876 0.414046
3.82944 3.89195 8.04455 0.184477 0.064200 -1.433288
1.52938 1.98318 9.41407 0.477730 -0.699717 0.050177
4.39310 8.63383 -0.03084 -0.902411 -0.531084 -2.323242
1.93518 6.13545 1.37297 0.249531 0.018544 -0.645079
4.09844 8.14510 2.60613 -0.634728 1.453340 -0.603764
1.93669 6.19636 3.96547 -0.229561 0.126593 2.129289
4.76147 8.89678 5.25695 -1.004676 0.745876 0.987456
1.90163 6.20745 6.55734 0.864765 -0.220331 -0.486227
4.00962 8.29235 7.92084 0.008515 -0.044101 0.185278
1.97764 6.21696 9.46234 -0.407630 1.596458 -0.109980
8.65462 4.66096 0.02838 0.908210 -0.034223 -1.883642
5.59931 1.68149 1.13916 0.312931 -0.083943 -1.900056
8.17729 3.97847 2.66313 -0.376768 0.623421 1.002402
6.08684 2.13163 4.05296 1.226905 -2.207712 -0.596376
8.73150 4.56830 5.31938 0.271854 2.172593 0.436424
6.13708 2.00188 6.60966 -2.048070 -0.882040 1.555401
8.11370 4.17115 7.96458 0.559439 0.954814 -0.610657
6.22849 2.15792 9.31933 0.174166 -1.095777 -0.059316
9.26246 9.09955 0.07945 -0.421477 0.122054 -2.514989
6.01049 5.95050 1.02651 0.191148 1.336846 -1.210061
9.24229 9.04505 2.78048 -1.215446 0.627116 0.805864
6.79258 6.80074 3.69814 1.378210 0.749506 0.991018
9.35839 9.15967 5.42764 -0.317088 0.349083 -1.580442
6.09295 6.20066 6.25258 -1.856651 -2.846386 1.673522
8.95574 8.85995 8.00655 -0.191531 -0.678638 1.295223
6.72149 6.85710 9.03193 -1.924671 -2.409055 0.437609
0.77121 0.91901 5.49772 -0.667624 0.270939 0.069007
2.95326 4.66365 1.36252 -0.165302 0.202385 0.412678
4.41731 2.91758 1.33351 0.622859 -0.318813 -0.388927
2.27390 2.54969 0.07526 0.750372 0.663011 -0.864475
0.71553 0.99114 2.77371 0.086054 -0.185701 0.574599
3.11318 4.86058 4.11331 -0.277993 -2.163707 -1.807536
4.51789 2.89129 4.07710 0.064754 0.036392 -0.257408
2.37843 2.53682 2.79108 0.554009 0.912477 -0.738332
0.60236 1.00533 0.07221 -1.096193 -0.687107 0.687953
3.11329 4.88732 6.68738 -0.824772 -1.015098 -0.595342
4.51108 3.01780 6.59835 1.220926 -1.139200 1.777743
2.25597 2.65189 5.41231 1.484518 0.773824 -1.132517
0.83224 1.40756 8.09703 -1.004058 -1.531828 -1.004514
2.99548 4.80700 9.44140 -0.193064 -0.943710 0.183303
4.71798 2.97457 9.41365 -1.646304 1.651721 0.368896
2.48045 2.85814 8.09478 0.099297 -0.273736 0.255363
0.86980 5.40438 5.31067 0.439774 -1.592689 -0.570822
2.65039 0.37439 1.34140 0.624108 -1.410359 1.755566
4.95506 7.55447 1.14461 -0.631585 0.760986 1.529600
2.79993 6.84095 0.06854 -0.836866 0.061997 -0.232756
1.06626 5.54322 2.65144 -0.095532 0.446930 1.021295
2.77866 0.43600 4.10627 -0.393845 0.024633 -0.556433
5.22742 8.03445 3.85194 1.675756 -2.397061 -0.739208
2.90375 6.99520 2.65092 0.539005 0.093556 0.569832
0.86809 5.37848 0.11039 -0.372665 -1.145301 0.003944
2.90838 0.62022 6.68783 0.293981 -1.350423 1.656296
4.99425 7.69724 6.46503 -0.828076 0.435753 0.468990
2.75328 6.91023 5.31538 0.235090 0.007614 -0.575255
1.08020 5.43434 7.97086 -0.238197 2.250365 1.017892
2.66758 0.36535 9.35657 -0.335736 0.232083 -0.237533
5.12617 7.79073 9.20039 0.186476 0.377826 0.192585
2.87847 7.00432 8.06266 -0.804357 0.516284 -0.782346
5.27463 0.95119 5.46552 0.008659 0.139330 -1.101462
7.39080 4.83691 1.11007 0.520557 0.415367 1.508674
9.28119 3.61588 1.35500 -0.873098 -0.165583 0.895465
6.69214 2.55375 0.14361 -1.123654 -0.443769 0.537388
5.50205 1.08631 2.64172 -0.069958 -0.798065 1.842300
7.75860 5.26414 3.88923 0.441035 -0.382634 -0.814531
9.28828 3.58094 4.06307 -0.979614 -1.025971 -0.980080
6.95343 2.89829 2.84993 0.531483 1.756650 -0.565710
4.66100 0.84712 0.02025 2.310738 1.309684 0.486191
7.64879 5.12920 6.58030 -0.063779 -0.035159 -0.944075
9.27249 3.65560 6.74940 -0.063737 -0.040536 -0.978950
6.74402 2.86534 5.40153 0.734284 1.096585 -0.697436
5.52567 1.11850 8.07060 -0.169643 -0.034487 -0.185639
7.72326 5.33262 9.16130 0.354451 0.129411 1.293653
9.18503 3.70778 9.32935 0.232248 -0.093994 1.815062
6.85713 3.06852 7.99770 0.071630 -0.132640 -0.150572
5.31769 5.02478 5.35008 0.367270 2.045497 0.451271
7.64820 9.08052 0.62803 0.848759 1.260605 -0.348014
0.82825 7.79236 1.40598 1.102396 -0.882440 0.826142
6.94356 6.93541 -0.02389 -0.622549 -1.149156 0.609087
5.84399 6.07350 2.62414 0.945145 0.220823 -0.008835
7.52069 0.88870 4.28476 0.809672 -0.425879 -0.602711
0.90560 7.71249 4.07412 0.012829 0.665778 -1.366874
7.69090 7.96929 2.87007 -1.182846 -0.433951 -0.159475
5.01265 5.17393 0.04495 1.348245 0.131975 0.225521
7.51061 0.85307 6.72004 0.430163 -0.179367 0.265693
9.62114 7.83988 6.35604 -1.192795 0.098894 2.097526
6.97428 7.13395 5.32075 1.216901 0.649689 -2.170208
5.90194 6.06421 7.86626 0.663441 0.434418 -0.686499
7.66892 1.01687 9.28156 0.045416 0.383552 0.211264
9.62272 7.84566 9.67985 0.302323 1.635660 -1.083411
7.57615 7.91055 8.24992 0.997959 1.576903 -1.812332
7.35652 8.16939 0.38994 -1.123412 -0.926336 -0.155280
1.43689 4.54951 8.01663 0.525079 -1.571762 -0.166551
7.70350 1.06518 2.02791 0.710777 0.277930 0.189194
1.30837 8.48337 7.88511 0.948076 0.399892 0.522312
4.91163 4.64118 2.66783 -0.027776 -0.345995 0.173109
4.80681 4.85672 8.18659 0.691588 0.019189 0.039121
7.03813 8.90858 2.70747 0.012559 -0.920630 0.104126
6.77018 9.09307 8.11627 -0.541731 0.540667 -0.288212
-----------------------------------------------------------------------------------
total drift: -0.009122 -0.003106 -0.027741
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.5065174600 eV
energy without entropy= -741.5310845329 energy(sigma->0) = -741.51470648
d Force =-0.1407836E+00[-0.117E+02, 0.115E+02] d Energy =-0.2016584E+00 0.609E-01
d Force =-0.7339723E+02[-0.167E+03, 0.200E+02] d Ewald =-0.7468307E+02 0.129E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 837168 0
maximum distance moved by ions : 0.75E-02
--------------------------------------- Ionic step 1304 -------------------------------------------
RANDOM_SEED = 569612804 837810 0
--------------------------------------- Ionic step 1305 -------------------------------------------
RANDOM_SEED = 569612804 838452 0
--------------------------------------- Ionic step 1306 -------------------------------------------
RANDOM_SEED = 569612804 839094 0
--------------------------------------- Ionic step 1307 -------------------------------------------
RANDOM_SEED = 569612804 839736 0
--------------------------------------- Ionic step 1308 -------------------------------------------
RANDOM_SEED = 569612804 840378 0
--------------------------------------- Ionic step 1309 -------------------------------------------
RANDOM_SEED = 569612804 841020 0
--------------------------------------- Ionic step 1310 -------------------------------------------
RANDOM_SEED = 569612804 841662 0
--------------------------------------- Ionic step 1311 -------------------------------------------
RANDOM_SEED = 569612804 842304 0
--------------------------------------- Ionic step 1312 -------------------------------------------
RANDOM_SEED = 569612804 842946 0
--------------------------------------- Ionic step 1313 -------------------------------------------
--------------------------------------------
Iteration 1313( 1) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 1313( 2) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 1313( 3) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 1313( 4) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 1313( 5) number of electron 520.0000149 magnetization
--------------------------------------------
Iteration 1313( 6) number of electron 520.0000151 magnetization
--------------------------------------------
Iteration 1313( 7) number of electron 520.0000150 magnetization
--------------------------------------------
Iteration 1313( 8) number of electron 520.0000150 magnetization
--------------------------------------------
Iteration 1313( 9) number of electron 520.0000151 magnetization
--------------------------------------------
Iteration 1313( 10) number of electron 520.0000150 magnetization
--------------------------------------------
Iteration 1313( 11) number of electron 520.0000150 magnetization
--------------------------------------------
Iteration 1313( 12) number of electron 520.0000150 magnetization
--------------------------------------------
Iteration 1313( 13) number of electron 520.0000150 magnetization
--------------------------------------------
Iteration 1313( 14) number of electron 520.0000150 magnetization
--------------------------------------------
Iteration 1313( 15) number of electron 520.0000150 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -5.8093447 -2.3695099 5.4593541 3.4053599 -0.3323972 2.9195760
in kB -10.8562774 -4.4280479 10.2022287 6.3638042 -0.6211710 5.4559901
external PRESSURE = -1.6940322 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.18 kB
total pressure = 5.49 kB
Total+kin. -3.111 2.037 17.535 7.407 0.041 6.617
energy-cutoff : 400.00
volume of cell : 857.35
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.90054 3.94114 0.04084 -0.101135 0.532194 0.280250
1.56207 1.81604 1.40703 -0.996483 -0.356076 1.077980
3.68346 3.68782 2.66982 1.982644 1.982903 1.144611
1.59085 1.77676 4.14850 -0.741293 -0.538423 -1.839787
3.90773 4.05909 5.38357 0.269670 -1.022076 -2.799615
1.67259 1.83765 6.73813 0.120580 0.988730 0.266876
3.84246 3.85741 8.04841 0.990367 1.000869 1.586414
1.49763 1.95759 9.34781 1.052547 -0.274299 0.716663
4.36469 8.70513 -0.02229 0.989090 0.901907 -0.648021
1.94093 6.12484 1.34547 -0.513597 -0.268559 2.165364
4.10313 8.21051 2.65641 -0.828010 0.602453 0.676459
1.93231 6.16694 4.03272 0.892793 -1.121176 -1.855479
4.80451 8.87666 5.29327 -1.062674 0.127550 -0.904255
1.95023 6.24424 6.55175 -0.909867 -0.602755 0.470265
3.95115 8.18779 7.91089 1.567564 1.782963 0.441502
1.96967 6.24455 9.45643 -0.583783 -1.371243 -0.267076
8.64805 4.61771 0.00298 -1.367847 -0.433356 1.814775
5.69344 1.62123 1.13306 -0.571202 0.119472 0.291524
8.18385 3.95398 2.76111 0.160648 1.113867 -1.693441
6.18293 2.08519 3.99536 -1.715201 0.671372 0.695187
8.72957 4.64635 5.28728 -0.245993 -1.409053 -0.805055
5.97780 2.04719 6.55688 2.418422 -0.663429 1.122345
8.18389 4.19752 7.94190 -0.916422 -0.581678 -0.953971
6.28862 2.16973 9.31968 -1.056243 -0.002393 -0.033640
9.25781 9.14171 0.01135 -0.610684 -0.664880 1.684701
6.03012 6.03747 1.03103 -0.808780 -1.423893 1.358718
9.24955 9.00870 2.82563 -0.311700 0.806589 -1.498388
6.84487 6.85606 3.70930 -1.343239 -1.253622 -0.933786
9.29294 9.17581 5.42275 1.199450 -0.887205 3.095916
6.11454 6.07416 6.25766 0.890001 0.825413 -1.897324
8.98231 8.77209 8.12176 0.675008 0.817010 -1.121121
6.70470 6.78303 9.02197 -0.696191 -0.043938 0.927448
0.77179 0.91774 5.53530 -0.403026 -0.055307 -0.944783
3.00845 4.69429 1.34160 -0.976473 0.125256 -0.513703
4.40021 2.80333 1.32251 0.086943 1.222266 -0.433832
2.24405 2.64402 0.00163 -0.681154 -1.491241 0.879287
0.77296 0.94410 2.80263 0.057800 0.163713 1.268880
2.98454 4.67764 3.98005 -0.260251 0.838440 1.972663
4.56431 2.97212 4.03476 0.057615 -0.885171 2.295746
2.38108 2.57496 2.78682 -0.505583 -0.472384 -1.088752
0.50835 1.02381 0.23747 0.883905 -0.084610 -1.146479
3.03516 4.76478 6.67553 -0.429586 0.298454 -0.110351
4.64937 3.02208 6.73981 -1.940798 0.299033 -1.052634
2.29479 2.71986 5.37452 0.738939 -1.449185 1.400523
0.78874 1.33419 7.99813 0.041222 1.124490 1.097230
2.98265 4.75751 9.42570 -0.070413 0.971956 0.019162
4.61288 2.97977 9.50441 0.734816 0.953151 -1.636399
2.52231 2.82008 8.07766 -1.840699 -1.482356 -0.485891
0.91350 5.33350 5.31588 1.236158 1.043111 0.138761
2.69907 0.41749 1.46510 -0.252375 0.063846 -0.660713
4.97904 7.74165 1.26699 0.187978 -1.262232 -0.921898
2.69816 6.91726 0.05505 0.519040 -0.145284 0.038840
1.08223 5.53377 2.66805 0.143427 0.619449 0.019267
2.80978 0.38671 4.15321 -0.116221 0.639355 -0.168769
5.29875 7.93664 3.85671 0.346555 -0.016875 1.081916
2.93441 7.03633 2.77914 0.380652 -0.374499 -1.357803
0.86485 5.25941 0.02262 0.973206 1.354877 0.593593
2.88734 0.52964 6.79163 0.133201 0.166999 0.041961
4.93071 7.69346 6.45546 0.477012 -0.677813 0.291234
2.82030 6.85302 5.31227 -0.359391 -0.219604 0.194046
1.08181 5.45604 7.95467 0.228670 -0.478622 0.328772
2.62621 0.40667 9.39339 -0.954145 -0.144179 -0.297004
5.05219 7.80923 9.21420 0.344227 -0.204113 0.159007
2.82147 6.96746 7.99082 -0.172046 0.322989 0.135838
5.26147 0.97064 5.41181 0.020717 -0.110662 -0.045163
7.38100 4.92927 1.21782 2.105087 -0.308180 -0.999143
9.17297 3.59051 1.43891 1.079610 -0.361225 -0.991087
6.69317 2.55667 0.17161 -0.418923 0.665531 -0.267123
5.45367 1.17037 2.73242 0.649807 -2.095414 -0.477033
7.84635 5.17883 3.86847 -0.803529 2.025578 0.323926
9.26969 3.49378 4.00731 0.135517 -0.381476 1.493853
6.98187 2.92792 2.86744 -0.065150 0.347403 -1.041761
4.73202 0.90419 -0.00384 -0.129189 -1.440372 -0.409319
7.60144 5.12584 6.47686 -0.056374 0.165738 1.158130
9.16855 3.60989 6.64074 1.080278 0.402827 0.502194
6.75830 2.94877 5.35341 -0.516768 -1.878786 0.451488
5.50377 1.16455 8.06743 0.490824 -0.696302 0.644607
7.73237 5.32211 9.14073 0.229073 0.687134 1.071313
9.14942 3.62653 9.40035 0.022978 -0.266301 -0.817407
6.83837 3.18567 8.03998 0.334498 -0.913655 0.413140
5.22610 5.05683 5.37939 0.542604 1.931367 0.218394
7.64426 9.19518 0.61406 -0.213726 -2.462921 0.062941
0.72242 7.73242 1.45497 1.212283 -0.126156 -1.189331
6.90898 6.94459 0.01152 0.591465 1.076077 -1.612423
5.88884 6.09101 2.63286 0.772978 -0.154215 0.553376
7.53812 0.79103 4.30369 -0.636692 0.537215 -1.162024
0.96945 7.64336 4.03390 -1.672126 1.635419 1.498553
7.61231 7.95532 2.76830 0.628345 0.427775 0.289689
5.07002 5.20574 0.04235 0.035321 -0.395689 -0.041365
7.46461 0.88035 6.82844 1.460032 -0.904104 -1.621838
9.60365 7.84999 6.50024 -0.160938 0.791840 -0.561491
7.13036 7.09049 5.27412 -1.295744 -0.329796 1.039608
5.87446 6.15327 7.79974 0.485877 -0.355085 1.502498
7.76266 1.04918 9.36161 -0.881047 -0.118824 -1.843887
9.62574 7.87854 9.66977 -0.314566 -0.075292 -0.753354
7.58268 7.87402 8.20380 -0.310007 0.571571 0.056480
7.28378 8.14918 0.54831 0.239104 1.621630 -0.318963
1.50015 4.54683 7.81881 -0.279895 0.366662 0.591279
7.69733 1.06020 2.14709 0.543999 0.084972 0.112165
1.38202 8.57942 8.15030 -0.336017 -0.377820 -0.311976
4.80052 4.57341 2.75011 0.175038 0.193478 -0.872056
4.86609 4.82678 8.13760 -0.289696 -0.419876 0.100929
6.98131 8.81622 2.74170 0.028292 -0.250905 -0.138998
6.79704 9.16422 8.07700 -0.931907 0.767473 -0.291026
-----------------------------------------------------------------------------------
total drift: -0.010920 -0.004215 0.021549
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.3734276054 eV
energy without entropy= -741.3850302001 energy(sigma->0) = -741.37729514
d Force =-0.1983023E+00[-0.112E+02, 0.108E+02] d Energy =-0.1330899E+00-0.652E-01
d Force = 0.2144893E+02[-0.634E+02, 0.106E+03] d Ewald = 0.1994013E+02 0.151E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 843588 0
maximum distance moved by ions : 0.81E-02
--------------------------------------- Ionic step 1314 -------------------------------------------
RANDOM_SEED = 569612804 844230 0
--------------------------------------- Ionic step 1315 -------------------------------------------
RANDOM_SEED = 569612804 844872 0
--------------------------------------- Ionic step 1316 -------------------------------------------
RANDOM_SEED = 569612804 845514 0
--------------------------------------- Ionic step 1317 -------------------------------------------
RANDOM_SEED = 569612804 846156 0
--------------------------------------- Ionic step 1318 -------------------------------------------
RANDOM_SEED = 569612804 846798 0
--------------------------------------- Ionic step 1319 -------------------------------------------
RANDOM_SEED = 569612804 847440 0
--------------------------------------- Ionic step 1320 -------------------------------------------
RANDOM_SEED = 569612804 848082 0
--------------------------------------- Ionic step 1321 -------------------------------------------
RANDOM_SEED = 569612804 848724 0
--------------------------------------- Ionic step 1322 -------------------------------------------
RANDOM_SEED = 569612804 849366 0
--------------------------------------- Ionic step 1323 -------------------------------------------
RANDOM_SEED = 569612804 850008 0
--------------------------------------- Ionic step 1324 -------------------------------------------
RANDOM_SEED = 569612804 850650 0
--------------------------------------- Ionic step 1325 -------------------------------------------
RANDOM_SEED = 569612804 851292 0
--------------------------------------- Ionic step 1326 -------------------------------------------
RANDOM_SEED = 569612804 851934 0
--------------------------------------- Ionic step 1327 -------------------------------------------
RANDOM_SEED = 569612804 852576 0
--------------------------------------- Ionic step 1328 -------------------------------------------
RANDOM_SEED = 569612804 853218 0
--------------------------------------- Ionic step 1329 -------------------------------------------
RANDOM_SEED = 569612804 853860 0
--------------------------------------- Ionic step 1330 -------------------------------------------
RANDOM_SEED = 569612804 854502 0
--------------------------------------- Ionic step 1331 -------------------------------------------
RANDOM_SEED = 569612804 855144 0
--------------------------------------- Ionic step 1332 -------------------------------------------
RANDOM_SEED = 569612804 855786 0
--------------------------------------- Ionic step 1333 -------------------------------------------
RANDOM_SEED = 569612804 856428 0
--------------------------------------- Ionic step 1334 -------------------------------------------
RANDOM_SEED = 569612804 857070 0
--------------------------------------- Ionic step 1335 -------------------------------------------
RANDOM_SEED = 569612804 857712 0
--------------------------------------- Ionic step 1336 -------------------------------------------
RANDOM_SEED = 569612804 858354 0
--------------------------------------- Ionic step 1337 -------------------------------------------
RANDOM_SEED = 569612804 858996 0
--------------------------------------- Ionic step 1338 -------------------------------------------
RANDOM_SEED = 569612804 859638 0
--------------------------------------- Ionic step 1339 -------------------------------------------
RANDOM_SEED = 569612804 860280 0
--------------------------------------- Ionic step 1340 -------------------------------------------
RANDOM_SEED = 569612804 860922 0
--------------------------------------- Ionic step 1341 -------------------------------------------
RANDOM_SEED = 569612804 861564 0
--------------------------------------- Ionic step 1342 -------------------------------------------
RANDOM_SEED = 569612804 862206 0
--------------------------------------- Ionic step 1343 -------------------------------------------
RANDOM_SEED = 569612804 862848 0
--------------------------------------- Ionic step 1344 -------------------------------------------
RANDOM_SEED = 569612804 863490 0
--------------------------------------- Ionic step 1345 -------------------------------------------
RANDOM_SEED = 569612804 864132 0
--------------------------------------- Ionic step 1346 -------------------------------------------
RANDOM_SEED = 569612804 864774 0
--------------------------------------- Ionic step 1347 -------------------------------------------
RANDOM_SEED = 569612804 865416 0
--------------------------------------- Ionic step 1348 -------------------------------------------
RANDOM_SEED = 569612804 866058 0
--------------------------------------- Ionic step 1349 -------------------------------------------
RANDOM_SEED = 569612804 866700 0
--------------------------------------- Ionic step 1350 -------------------------------------------
RANDOM_SEED = 569612804 867342 0
--------------------------------------- Ionic step 1351 -------------------------------------------
RANDOM_SEED = 569612804 867984 0
--------------------------------------- Ionic step 1352 -------------------------------------------
RANDOM_SEED = 569612804 868626 0
--------------------------------------- Ionic step 1353 -------------------------------------------
RANDOM_SEED = 569612804 869268 0
--------------------------------------- Ionic step 1354 -------------------------------------------
RANDOM_SEED = 569612804 869910 0
--------------------------------------- Ionic step 1355 -------------------------------------------
RANDOM_SEED = 569612804 870552 0
--------------------------------------- Ionic step 1356 -------------------------------------------
RANDOM_SEED = 569612804 871194 0
--------------------------------------- Ionic step 1357 -------------------------------------------
RANDOM_SEED = 569612804 871836 0
--------------------------------------- Ionic step 1358 -------------------------------------------
RANDOM_SEED = 569612804 872478 0
--------------------------------------- Ionic step 1359 -------------------------------------------
RANDOM_SEED = 569612804 873120 0
--------------------------------------- Ionic step 1360 -------------------------------------------
--------------------------------------------
Iteration 1360( 1) number of electron 520.0000150 magnetization
--------------------------------------------
Iteration 1360( 2) number of electron 520.0000150 magnetization
--------------------------------------------
Iteration 1360( 3) number of electron 520.0000150 magnetization
--------------------------------------------
Iteration 1360( 4) number of electron 520.0000070 magnetization
--------------------------------------------
Iteration 1360( 5) number of electron 520.0000069 magnetization
--------------------------------------------
Iteration 1360( 6) number of electron 520.0000068 magnetization
--------------------------------------------
Iteration 1360( 7) number of electron 520.0000067 magnetization
--------------------------------------------
Iteration 1360( 8) number of electron 520.0000067 magnetization
--------------------------------------------
Iteration 1360( 9) number of electron 520.0000068 magnetization
--------------------------------------------
Iteration 1360( 10) number of electron 520.0000068 magnetization
--------------------------------------------
Iteration 1360( 11) number of electron 520.0000067 magnetization
--------------------------------------------
Iteration 1360( 12) number of electron 520.0000067 magnetization
--------------------------------------------
Iteration 1360( 13) number of electron 520.0000067 magnetization
--------------------------------------------
Iteration 1360( 14) number of electron 520.0000067 magnetization
--------------------------------------------
Iteration 1360( 15) number of electron 520.0000067 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -11.5525265 -4.7616366 -5.7674431 1.5018335 -5.4446438 4.0810466
in kB -21.5791182 -8.8943244 -10.7730839 2.8052948 -10.1701228 7.6230414
external PRESSURE = -13.7488422 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.99 kB
total pressure = -6.76 kB
Total+kin. -13.524 -1.658 -5.106 3.348 -9.373 7.749
energy-cutoff : 400.00
volume of cell : 857.74
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.89803 3.95622 0.18161 0.974453 -0.375986 -0.194528
1.58648 1.77928 1.49819 -0.871086 -1.052250 1.197836
3.64634 3.83296 2.89283 -0.814247 -1.832641 -0.281187
1.62167 1.79463 4.18631 -1.461499 -0.500304 1.119145
4.13523 3.99228 5.53244 -0.913298 0.337509 -1.535673
1.58421 1.80938 6.87251 -1.110944 -0.022809 -0.084461
3.85195 3.89396 8.17068 0.306524 -0.958735 1.776495
1.51272 1.97535 9.47120 0.926377 -1.639997 0.641413
4.41926 8.66190 0.07030 -0.932375 -2.220866 -0.382100
1.94911 6.20915 1.57314 0.424648 0.089412 -1.917899
4.10554 8.19543 2.89837 -1.383885 -0.474603 -2.300584
1.81450 6.16869 4.16811 1.729039 -0.520713 0.300245
4.65879 8.86702 5.47737 -0.297962 -1.168870 -0.214272
1.99076 6.02568 6.71392 -1.005507 2.320162 -0.391456
3.93314 8.14247 8.05697 0.358017 -0.330659 2.636080
1.86793 6.17178 9.61988 1.028114 0.511917 0.633714
8.71176 4.47304 0.14076 0.485216 1.601930 2.055545
5.60699 1.61834 1.28860 0.513069 0.945103 -1.350352
8.17998 3.94987 2.84189 0.599196 -0.906466 -1.629369
6.15296 1.96037 4.05001 -0.030759 1.280464 1.657456
8.69354 4.49945 5.45451 0.814589 -1.022821 -0.773579
6.03768 1.98866 6.68998 0.869014 -1.761655 0.684293
8.12176 4.12399 8.05822 -0.514949 -0.809341 -0.504755
6.20802 1.95462 9.40062 -0.701964 0.596006 0.243348
9.23251 8.96477 0.18664 0.186940 1.326373 -0.744290
6.03393 5.98013 1.26700 -0.959564 -0.536116 -1.374604
9.30990 8.99764 2.88379 -0.478407 1.657307 -0.011878
6.87068 6.65779 3.87360 0.192000 0.365604 0.154407
9.28729 9.06471 5.46920 -0.447553 -1.565389 3.467869
6.13619 6.17208 6.50451 0.146884 -0.426964 -0.527575
8.91644 8.67538 8.13410 0.856250 0.405507 -1.317002
6.81451 6.65985 9.28609 -1.952907 -0.106716 -1.667449
0.57082 0.93038 5.65022 2.523852 0.751109 -0.958856
2.93138 4.69546 1.51234 0.394847 -0.188312 -0.217046
4.37813 2.80173 1.45751 0.603749 0.743096 0.371863
2.41497 2.41804 0.16496 -1.329949 0.343632 -1.264637
0.83653 0.98475 2.92095 -2.259823 -1.562663 -0.682665
2.92134 4.60253 4.24676 0.666851 0.541773 0.017258
4.58290 2.86035 4.29659 -0.131718 0.303729 -0.664134
2.39778 2.53220 2.86795 1.204146 1.672890 0.138843
0.52028 0.96364 0.26377 0.640858 -0.002453 -1.037598
3.08831 4.69400 6.75118 -0.335284 -0.036318 0.050662
4.64484 2.97648 6.86346 -0.541866 0.561145 -0.837689
2.30111 2.54307 5.57769 0.581663 -0.512874 -1.436567
0.69667 1.34574 8.15304 0.313825 0.058988 1.415839
3.05052 4.80499 9.62216 -0.351912 -0.935965 -0.091118
4.73672 3.04636 9.51739 -0.999599 0.282522 -0.018306
2.49559 2.77222 8.22062 -0.439862 -0.234130 -0.337248
0.85476 5.33790 5.46904 0.875081 -0.837385 -0.936046
2.71965 0.37834 1.63484 1.016281 -0.899232 -1.989426
4.90243 7.52092 1.35641 0.440855 0.565716 0.934529
2.70603 6.88605 0.10848 -0.346873 -0.243636 1.368230
0.98258 5.60128 2.79377 0.211660 -0.239598 0.934321
2.70445 0.35014 4.13431 1.013652 0.443521 2.450265
5.20288 7.85041 4.11530 0.295524 -0.500880 -0.156669
2.91912 6.94493 2.86873 0.520194 0.188719 0.292172
0.84203 5.33564 0.19544 0.405150 -0.007490 0.271533
2.71808 0.41629 6.83920 1.202864 -0.660439 -0.250546
4.94669 7.58468 6.77870 0.602584 0.624288 -1.627536
2.77511 6.82469 5.46233 -0.793831 -0.575311 -0.188071
1.15597 5.32340 8.13793 -1.546521 2.966241 0.155359
2.69067 0.37480 9.37445 0.074916 -0.884959 0.773161
5.09922 7.56505 9.40496 -1.129832 2.237914 0.088580
2.76624 6.88038 8.15963 0.728525 0.744781 -0.555211
5.14994 0.91830 5.52722 0.652280 -0.183527 0.186005
7.55573 4.83420 1.29667 -0.085207 0.250099 1.735899
0.34965 3.12192 1.58294 -0.759272 0.178428 -0.732922
6.59652 2.46163 0.17313 0.394762 0.045882 1.383258
5.50333 0.90798 2.81401 -0.305770 0.963013 -0.521356
7.87593 5.13258 4.05594 -0.826853 1.073300 -0.670070
9.14024 3.24963 4.17214 0.023579 2.482424 1.026848
6.89868 2.92766 2.86918 -0.475105 -0.329324 0.071718
4.75106 0.85820 0.04482 0.597741 -0.504284 -0.033481
7.59019 5.01178 6.63562 0.100732 0.583356 0.650911
9.28101 3.61288 6.82234 -0.150366 0.051430 0.843350
6.79545 2.81272 5.50469 -0.488792 -0.630640 -1.691556
5.39896 1.06135 8.09344 0.604843 -1.416486 0.610936
7.90715 5.23551 9.38654 -0.955309 0.044407 -0.292658
9.31016 3.61382 9.61287 -0.055297 -1.679531 -1.691766
6.90065 2.91861 8.07301 0.736137 0.930386 0.896789
5.36210 5.12488 5.45300 -0.452694 1.098716 1.027428
7.64858 9.01323 0.74464 -0.404151 -0.984186 0.009491
0.92379 7.77922 1.56798 0.291723 -1.276531 -0.890764
6.88707 6.82136 0.16959 1.432735 1.209770 -0.076358
5.90404 5.90930 2.84005 0.594864 0.140733 0.577993
7.52358 0.81544 4.27001 -0.217078 -0.325488 -1.254363
0.90393 7.71376 4.13941 0.011444 -0.013174 0.851190
7.67311 7.79006 2.90377 -0.013530 -1.068515 0.760297
5.23323 5.01811 0.28201 -1.382753 -0.655897 -0.073570
7.45481 0.70413 6.74683 -0.723574 0.082350 0.685109
9.47368 7.66987 6.55973 0.467152 1.117767 0.084253
7.04545 7.09591 5.40264 -0.213003 -0.525939 1.786881
6.04885 5.86588 8.10224 0.656291 0.307725 -1.010116
7.63604 0.89693 9.34463 -0.533110 0.060451 0.009923
9.58026 7.84932 9.75763 -0.249679 -1.676134 1.050399
7.50678 7.75635 8.28605 -0.017684 0.442727 0.385819
7.19002 8.13007 0.46418 0.187350 0.517108 0.325280
1.38257 4.42164 8.16942 0.930820 -2.986720 0.258801
7.88836 0.95555 1.93312 -0.063667 0.933808 0.697689
1.33414 8.22531 8.22387 0.060163 1.512401 -1.072206
4.85880 4.44763 2.92855 0.976235 0.993423 -0.380614
4.85321 4.85458 8.25653 -0.627266 -0.068629 -0.281307
7.02788 8.59183 2.94879 -0.159281 0.244036 -0.543743
6.57794 8.97711 8.12995 -0.191521 1.158322 -0.071710
-----------------------------------------------------------------------------------
total drift: 0.011320 0.008870 0.005783
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.9136205545 eV
energy without entropy= -740.9267429268 energy(sigma->0) = -740.91799468
d Force =-0.2382709E+00[-0.105E+02, 0.999E+01] d Energy =-0.4598071E+00 0.222E+00
d Force = 0.3689061E+02[-0.880E+01, 0.826E+02] d Ewald = 0.4433422E+02-0.744E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 873762 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 1361 -------------------------------------------
RANDOM_SEED = 569612804 874404 0
--------------------------------------- Ionic step 1362 -------------------------------------------
RANDOM_SEED = 569612804 875046 0
--------------------------------------- Ionic step 1363 -------------------------------------------
RANDOM_SEED = 569612804 875688 0
--------------------------------------- Ionic step 1364 -------------------------------------------
RANDOM_SEED = 569612804 876330 0
--------------------------------------- Ionic step 1365 -------------------------------------------
RANDOM_SEED = 569612804 876972 0
--------------------------------------- Ionic step 1366 -------------------------------------------
RANDOM_SEED = 569612804 877614 0
--------------------------------------- Ionic step 1367 -------------------------------------------
RANDOM_SEED = 569612804 878256 0
--------------------------------------- Ionic step 1368 -------------------------------------------
RANDOM_SEED = 569612804 878898 0
--------------------------------------- Ionic step 1369 -------------------------------------------
RANDOM_SEED = 569612804 879540 0
--------------------------------------- Ionic step 1370 -------------------------------------------
RANDOM_SEED = 569612804 880182 0
--------------------------------------- Ionic step 1371 -------------------------------------------
--------------------------------------------
Iteration 1371( 1) number of electron 520.0000067 magnetization
--------------------------------------------
Iteration 1371( 2) number of electron 520.0000067 magnetization
--------------------------------------------
Iteration 1371( 3) number of electron 520.0000067 magnetization
--------------------------------------------
Iteration 1371( 4) number of electron 519.9999628 magnetization
--------------------------------------------
Iteration 1371( 5) number of electron 519.9999633 magnetization
--------------------------------------------
Iteration 1371( 6) number of electron 519.9999634 magnetization
--------------------------------------------
Iteration 1371( 7) number of electron 519.9999632 magnetization
--------------------------------------------
Iteration 1371( 8) number of electron 519.9999633 magnetization
--------------------------------------------
Iteration 1371( 9) number of electron 519.9999634 magnetization
--------------------------------------------
Iteration 1371( 10) number of electron 519.9999633 magnetization
--------------------------------------------
Iteration 1371( 11) number of electron 519.9999633 magnetization
--------------------------------------------
Iteration 1371( 12) number of electron 519.9999633 magnetization
--------------------------------------------
Iteration 1371( 13) number of electron 519.9999633 magnetization
--------------------------------------------
Iteration 1371( 14) number of electron 519.9999633 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -5.0454746 4.2097286 -10.8642293 2.6108616 -6.6948580 4.2673267
in kB -9.4078806 7.8495339 -20.2576327 4.8682584 -12.4833499 7.9569323
external PRESSURE = -7.2719931 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.61 kB
total pressure = 0.33 kB
Total+kin. -1.828 15.571 -12.738 5.958 -12.174 9.595
energy-cutoff : 400.00
volume of cell : 859.25
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.93857 3.93627 0.16847 -1.879790 -0.157878 1.247038
1.59610 1.70196 1.48985 -0.513038 1.017631 0.546792
3.64948 3.70343 2.91628 -1.468567 -0.294705 -0.241656
1.52820 1.70463 4.22319 0.482885 0.291833 -0.803754
4.09969 3.99586 5.47281 -0.131700 0.530872 1.358469
1.56873 1.82202 6.88161 1.746283 0.912245 -2.125940
3.85819 3.88354 8.27291 0.025439 -0.092909 -2.038782
1.48831 1.92824 9.48288 2.096427 0.152687 1.353572
4.39357 8.60771 0.11124 0.525607 0.432916 0.390486
1.91119 6.18538 1.52937 -0.320201 -1.340338 1.066057
4.06745 8.11965 2.91900 0.675847 0.507191 -0.912082
1.86831 6.09494 4.21553 1.244751 0.058082 -0.530798
4.63404 8.80833 5.51205 1.987582 0.221503 -0.671411
2.02818 6.04199 6.71912 -0.396655 0.533118 0.104407
3.96737 8.12606 8.15735 1.071459 1.712790 -0.267992
1.91024 6.21892 9.63263 -0.138549 -0.435602 0.281281
8.61752 4.51854 0.23165 2.911309 -0.413966 -1.578725
5.56239 1.64969 1.29805 0.123973 -0.620955 -0.596679
8.20427 3.96824 2.84293 -1.042510 -0.638549 1.394613
6.19442 1.96091 4.12650 -2.142068 -0.207057 -0.252650
8.69656 4.49301 5.46212 0.476365 0.999602 1.306530
6.04469 1.90301 6.74852 -1.613708 0.022214 -0.180098
8.05252 4.14538 8.05465 1.688129 -0.501982 0.939845
6.25642 1.97165 9.43959 -1.061302 -0.120603 1.357527
9.29913 9.01060 0.22213 -0.590614 -1.970948 -1.986976
6.11235 5.93742 1.29971 -1.852821 -0.201281 -2.491816
9.27517 9.00400 2.92906 0.133979 -1.601828 0.843964
6.92336 6.67197 3.97333 -1.405937 0.138433 -0.392940
9.22273 9.03711 5.58472 1.508871 0.510173 -0.584869
6.12535 6.13161 6.55886 -0.911869 0.228327 -2.635754
8.89272 8.62364 8.11197 0.941679 0.402712 1.374678
6.76138 6.68530 9.26989 -1.183722 -0.831924 0.473703
0.72619 0.94763 5.52479 -2.793721 -1.718390 2.104711
2.79257 4.65956 1.48252 2.024641 -0.849975 -0.229411
4.37773 2.79003 1.51819 -0.432531 0.976561 -1.193535
2.32946 2.49179 0.11997 -0.570676 -0.894428 -0.058579
0.67449 0.88637 2.93217 2.205256 2.006424 -0.500465
2.99359 4.62301 4.29882 0.435293 -0.269783 -1.396420
4.54964 2.84287 4.24304 0.202602 0.653224 -0.226332
2.35139 2.52707 2.85375 -0.775901 -0.653571 0.604117
0.56221 0.93949 0.19977 0.538941 0.390777 0.131305
3.11992 4.76020 6.80966 0.083328 -1.025495 0.270491
4.67075 3.07213 6.87081 0.353253 -1.427985 -0.718889
2.32362 2.47677 5.44965 0.623623 0.929426 2.086235
0.77635 1.29087 8.18721 -0.371258 0.961548 -0.387157
3.00361 4.75768 9.62558 -0.341252 0.136534 -0.006738
4.72045 3.12774 9.55701 0.221878 -2.298274 1.230867
2.55646 2.68810 8.13816 -0.818034 0.326179 1.073138
0.99952 5.22132 5.52792 -1.157428 0.504750 -0.354970
2.76456 0.41284 1.58580 -0.087878 -1.168532 -0.629917
4.92805 7.56179 1.39126 0.435828 -0.407277 0.802567
2.70117 6.88818 0.16658 0.402076 -0.382949 -0.262768
1.00827 5.50503 2.94144 0.297189 0.819348 -1.633719
2.75939 0.32775 4.22442 -0.415107 0.096141 -1.007189
5.22927 7.80935 4.15415 0.298226 -0.481039 -0.649973
2.90869 6.93634 2.85264 0.158575 -0.300722 0.379133
0.77497 5.36817 0.20590 0.449885 -0.185885 0.276020
2.84634 0.41900 6.79174 -1.407250 0.302443 2.414421
4.97386 7.62610 6.71577 0.544470 -0.913196 1.008770
2.81091 6.74766 5.43175 -0.338063 0.933831 0.943868
1.11529 5.34645 8.13386 0.379162 0.026633 0.876481
2.65027 0.31331 9.49452 -0.960557 0.533726 -0.347316
5.04446 7.73595 9.51840 1.149995 -1.643108 -1.919922
2.82720 6.93279 8.12966 -0.915195 -0.084662 0.445669
5.20264 0.93209 5.55137 -0.741584 -1.219721 -0.237936
7.55886 4.89008 1.48784 -0.127592 0.462093 -1.180703
9.28686 3.49965 1.61060 -0.347061 -0.753650 -0.778339
6.62171 2.39735 0.27759 0.692880 1.216050 -0.546380
5.47947 0.94822 2.78455 0.650431 -0.107441 0.369713
7.87668 5.20454 4.10905 -0.512081 0.168404 -0.407820
9.20109 3.45832 4.26333 0.022450 -1.662382 -1.718457
6.79976 2.99667 2.95641 2.200626 0.581297 -0.283495
4.91220 0.86371 10.73285 -0.501938 -0.264500 0.815568
7.53361 5.03594 6.71537 1.565489 -0.543226 -0.299071
9.22178 3.58022 6.86796 -0.115440 -0.255223 0.217691
6.73576 2.73294 5.50583 1.205513 0.663029 0.096974
5.40776 1.03161 8.19588 0.062984 0.203429 0.124429
7.84157 5.21448 9.42287 -1.128294 -0.036836 -0.203608
9.28623 3.54404 9.61394 -1.507749 0.730370 0.210021
6.89242 2.99018 8.12302 -0.626597 -1.333767 1.036922
5.34202 5.15367 5.52227 -0.827977 0.020672 -0.228986
7.78963 8.93604 0.82154 -1.311957 -0.559967 -0.386785
0.93079 7.67895 1.55454 -0.402545 0.893067 0.145636
6.95955 6.83287 0.14228 -0.480481 -0.621941 0.623448
5.98731 5.91614 2.85673 -0.214166 0.575968 1.598733
7.50110 0.75230 4.28614 -0.280009 0.178123 0.161463
0.99962 7.80285 4.23665 -1.103006 -1.128281 -0.460530
7.72144 7.72107 2.89917 0.026969 0.275180 1.153689
5.22697 4.94621 0.27251 1.274386 2.143708 1.462625
7.35691 0.66475 6.83556 0.720223 0.826041 -0.938251
9.48210 7.74467 6.60758 0.694079 -0.912682 0.918853
7.08843 6.99196 5.55733 0.603220 1.480389 -0.879143
5.94796 5.96661 8.09371 0.217166 0.390233 2.178932
7.55821 0.84506 9.38150 0.519513 0.348781 0.039609
9.64429 7.81111 9.75379 -0.246467 0.413074 0.172262
7.47878 7.74631 8.31480 0.506493 0.587930 0.015254
7.35644 8.06868 0.52694 -0.046239 0.354860 -0.068277
1.48959 4.41183 8.27195 -0.463883 0.705191 -0.304923
7.81304 0.94674 2.01581 0.048627 1.018583 0.295378
1.25532 8.70117 8.17245 -0.677456 -1.363745 -0.694451
4.71330 4.51484 2.80437 1.558616 1.619884 -0.317270
4.90689 4.77903 8.31049 -0.768094 0.190931 -0.108203
7.13369 8.57381 2.77006 -0.528338 -0.440145 0.042659
6.55071 8.96812 8.32014 -0.008060 1.016717 -0.493199
-----------------------------------------------------------------------------------
total drift: 0.009550 -0.005428 0.014563
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.1959150358 eV
energy without entropy= -741.2201128193 energy(sigma->0) = -741.20398096
d Force = 0.1045610E+00[-0.106E+02, 0.108E+02] d Energy = 0.2822945E+00-0.178E+00
d Force =-0.2387535E+02[-0.110E+03, 0.623E+02] d Ewald =-0.3394893E+02 0.101E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 880824 0
maximum distance moved by ions : 0.86E-02
--------------------------------------- Ionic step 1372 -------------------------------------------
RANDOM_SEED = 569612804 881466 0
--------------------------------------- Ionic step 1373 -------------------------------------------
RANDOM_SEED = 569612804 882108 0
--------------------------------------- Ionic step 1374 -------------------------------------------
RANDOM_SEED = 569612804 882750 0
--------------------------------------- Ionic step 1375 -------------------------------------------
RANDOM_SEED = 569612804 883392 0
--------------------------------------- Ionic step 1376 -------------------------------------------
RANDOM_SEED = 569612804 884034 0
--------------------------------------- Ionic step 1377 -------------------------------------------
RANDOM_SEED = 569612804 884676 0
--------------------------------------- Ionic step 1378 -------------------------------------------
RANDOM_SEED = 569612804 885318 0
--------------------------------------- Ionic step 1379 -------------------------------------------
RANDOM_SEED = 569612804 885960 0
--------------------------------------- Ionic step 1380 -------------------------------------------
RANDOM_SEED = 569612804 886602 0
--------------------------------------- Ionic step 1381 -------------------------------------------
--------------------------------------------
Iteration 1381( 1) number of electron 519.9999633 magnetization
--------------------------------------------
Iteration 1381( 2) number of electron 519.9999633 magnetization
--------------------------------------------
Iteration 1381( 3) number of electron 519.9999633 magnetization
--------------------------------------------
Iteration 1381( 4) number of electron 519.9999813 magnetization
--------------------------------------------
Iteration 1381( 5) number of electron 519.9999817 magnetization
--------------------------------------------
Iteration 1381( 6) number of electron 519.9999819 magnetization
--------------------------------------------
Iteration 1381( 7) number of electron 519.9999818 magnetization
--------------------------------------------
Iteration 1381( 8) number of electron 519.9999818 magnetization
--------------------------------------------
Iteration 1381( 9) number of electron 519.9999818 magnetization
--------------------------------------------
Iteration 1381( 10) number of electron 519.9999818 magnetization
--------------------------------------------
Iteration 1381( 11) number of electron 519.9999818 magnetization
--------------------------------------------
Iteration 1381( 12) number of electron 519.9999818 magnetization
--------------------------------------------
Iteration 1381( 13) number of electron 519.9999818 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -11.6709718 -5.4104203 -9.9188017 10.7040107 3.0126489 7.1658688
in kB -21.7431192 -10.0796587 -18.4788114 19.9416624 5.6125904 13.3500742
external PRESSURE = -16.7671964 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.91 kB
total pressure = -9.86 kB
Total+kin. -14.929 -2.682 -11.964 18.895 6.249 13.574
energy-cutoff : 400.00
volume of cell : 859.99
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.86315 3.93631 0.20233 -0.396219 1.256161 -1.050040
1.55325 1.72372 1.50798 -1.136479 0.015293 -0.493719
3.65364 3.68937 2.85938 -0.277435 -0.393627 -0.515095
1.49009 1.75849 4.21018 1.211165 0.622510 1.001958
4.00769 4.07268 5.47554 0.056415 -1.804194 0.393816
1.65700 1.87087 6.84583 -1.482413 -0.853579 2.103174
3.80570 3.81818 8.21157 0.722381 0.463217 -0.098784
1.54314 1.95673 9.50030 -0.330393 -2.376307 0.304872
4.42018 8.55496 0.11929 -1.017368 -0.601062 -0.572825
1.86520 6.07760 1.59571 0.749515 1.841778 -1.746814
4.05167 8.20863 2.83485 0.409480 -2.365601 0.937899
1.92563 6.06090 4.19268 1.930869 0.796910 0.458990
4.66442 8.81376 5.42809 0.834144 -1.741415 1.316497
1.89470 6.11011 6.69560 1.391758 0.590786 1.263977
3.97868 8.19542 8.13139 -0.934489 -0.112511 -0.028541
1.91973 6.18034 9.65210 0.284873 1.292806 0.109423
8.70224 4.46818 0.18719 -0.598688 1.539634 1.363551
5.58096 1.66243 1.26696 0.501499 0.144180 1.305206
8.16661 3.97672 2.89793 0.425341 0.996074 -1.507984
6.16185 1.99793 4.15692 -0.772738 -0.213520 -0.755494
8.66293 4.51888 5.46204 -0.145309 -0.303832 1.647512
6.01674 1.86897 6.74406 0.597721 1.081928 -0.101195
8.06348 4.07159 8.16149 0.520990 -0.316997 -0.711545
6.22700 2.02456 9.59138 -0.321695 0.193893 -2.368350
9.22228 8.99217 0.10503 0.995832 -1.103762 -0.161007
6.03944 5.90893 1.31250 0.360046 1.018268 -0.159519
9.21777 8.96599 2.95970 0.154641 -0.862177 -0.114723
6.83564 6.72471 3.96799 -0.475864 0.315356 1.122214
9.33649 9.00969 5.54748 -1.550076 0.015726 1.826141
6.04913 6.12704 6.52056 0.720026 0.743788 0.553120
8.90757 8.64545 8.14328 0.754645 0.347132 0.169182
6.71652 6.65646 9.24089 0.808235 0.802464 -0.016743
0.63833 0.93132 5.56070 1.501572 1.137715 -0.022509
2.84902 4.65011 1.35948 0.129327 -0.705021 1.862380
4.35993 2.81846 1.39972 0.009773 -0.089112 0.644281
2.28549 2.46781 0.11859 -0.146437 0.081091 0.995526
0.74964 1.02547 2.91035 -1.139561 -1.987177 -0.470825
2.96272 4.55901 4.18895 0.266642 0.949485 0.810721
4.60837 2.91436 4.15593 -0.370509 0.004332 1.570436
2.26270 2.58670 2.86374 2.193712 0.411003 -0.507059
0.55858 0.88726 0.15618 0.003351 0.423413 1.156291
3.04285 4.74145 6.77357 -0.768444 -0.773077 -0.152352
4.62644 2.98233 6.80335 -0.168176 0.198250 0.215425
2.46187 2.47676 5.52821 -1.546015 -0.087593 -0.987148
0.78103 1.36811 8.18655 0.591049 -0.157931 -0.564598
2.88486 4.69776 9.58214 -0.099743 0.545249 1.094274
4.62939 3.07403 9.69212 1.032934 -0.610431 -1.283474
2.54618 2.68526 8.22544 -0.037521 0.345780 -0.324393
0.88391 5.27417 5.50193 1.206823 0.530405 -0.915255
2.81379 0.37667 1.57653 -1.036592 -0.029678 -0.604272
5.03131 7.51888 1.57639 -0.723713 1.304683 -2.760051
2.67153 6.92435 0.20795 0.583784 -1.235476 -0.306712
1.10095 5.43364 2.93491 -1.670359 0.109038 -1.228428
2.76955 0.35675 4.15980 -0.253036 0.207153 0.142528
5.23497 7.76280 4.08510 -0.779976 1.217197 0.658011
2.93636 6.83525 2.89102 0.683143 1.316527 -0.246223
0.74899 5.43804 0.26037 0.466825 -1.860866 -0.023722
2.85670 0.43501 6.85207 -0.221689 -0.005653 0.169761
4.98500 7.55245 6.79543 -0.285924 1.362145 -1.607093
2.82839 6.77659 5.45678 -1.086555 -0.555337 -0.295766
1.04827 5.41285 8.13479 0.787444 -1.142626 0.884031
2.53841 0.31447 9.57430 1.526376 -0.182272 -0.675803
5.01169 7.71685 9.37575 1.250159 0.228485 1.532074
2.81657 6.98574 8.10131 -0.931855 -0.573824 0.927436
5.21979 0.79660 5.55375 -0.004433 1.384047 0.240998
7.54137 4.96914 1.39495 1.005472 -1.259248 0.435853
9.20085 3.41778 1.57146 -0.185710 0.550598 -0.275489
6.76007 2.47163 0.30991 -1.489284 -0.487587 0.698440
5.42110 1.06145 2.77438 0.848004 -0.335530 0.440590
7.81054 5.24369 4.07008 1.275979 -1.134615 1.030809
9.29038 3.49554 4.21054 -1.084404 -0.245611 0.650341
6.91563 2.99726 3.04689 0.081228 -0.487870 -0.671074
4.82127 0.77225 0.10285 0.328034 -0.364942 -0.875233
7.68308 5.08398 6.76621 -1.165673 -0.210088 -0.014490
9.19025 3.46994 6.96371 0.705627 1.340237 -2.058566
6.80281 2.82786 5.51879 -0.965048 -1.496377 0.613826
5.39191 1.18916 8.29525 0.185327 -2.996692 -0.578579
7.78845 5.21271 9.43486 0.061140 -0.399506 0.012775
9.12894 3.45587 9.69691 0.436651 0.537720 -1.120571
6.82823 2.92937 8.19490 0.647154 1.084332 0.609344
5.26555 5.11924 5.53278 0.384791 0.907046 -0.059466
7.74550 8.89282 0.86153 0.227027 1.653689 -0.275896
0.90540 7.72285 1.58609 -0.356700 0.280979 0.357322
6.79785 6.81892 0.09246 0.037550 0.807343 0.827181
5.98459 5.93109 2.91433 -0.972974 -1.377142 -1.222223
7.38823 0.65886 4.38171 1.270272 0.313256 -0.710177
1.02263 7.80376 4.21805 -0.810008 -1.156695 -0.900059
7.71606 7.71978 2.96121 0.329347 -0.004718 0.151061
5.12857 5.06611 0.34687 -1.368341 -1.128851 -0.879209
7.43262 0.70276 6.78565 0.499929 -0.606289 0.708782
9.65212 7.67934 6.68198 -1.470000 1.938098 -0.840468
7.05100 7.04904 5.55023 -0.029531 -0.034352 -0.281377
5.91874 5.91078 8.12543 0.096876 -1.132886 -1.260264
7.60818 0.87290 9.33622 -0.773438 0.497894 2.339460
9.60533 7.76741 9.79591 -0.388479 0.338898 -0.505489
7.50950 7.77347 8.27457 -1.205751 -0.776409 1.086442
7.26387 8.11151 0.53108 -0.631600 -1.154159 -0.667652
1.41439 4.46507 8.20318 -0.517710 1.063848 -0.206507
7.77781 1.04128 2.22701 -0.391726 0.887764 -0.730658
1.26624 8.63014 8.22182 -0.032050 -0.297688 -0.549387
4.77538 4.47006 2.72115 0.656993 1.376131 -0.313461
4.60304 4.95286 8.31438 0.293465 -0.438541 -0.047511
7.03548 8.33291 2.56016 0.196180 0.308609 0.173527
6.60312 9.13521 8.40258 -0.686415 0.861833 -0.524024
-----------------------------------------------------------------------------------
total drift: -0.005008 0.011722 -0.028434
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.3242213906 eV
energy without entropy= -741.3360164459 energy(sigma->0) = -741.32815308
d Force = 0.1280835E+00[-0.109E+02, 0.111E+02] d Energy = 0.1283064E+00-0.223E-03
d Force = 0.3889643E+02[-0.437E+02, 0.122E+03] d Ewald = 0.3334685E+02 0.555E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 887244 0
maximum distance moved by ions : 0.89E-02
--------------------------------------- Ionic step 1382 -------------------------------------------
RANDOM_SEED = 569612804 887886 0
--------------------------------------- Ionic step 1383 -------------------------------------------
RANDOM_SEED = 569612804 888528 0
--------------------------------------- Ionic step 1384 -------------------------------------------
RANDOM_SEED = 569612804 889170 0
--------------------------------------- Ionic step 1385 -------------------------------------------
RANDOM_SEED = 569612804 889812 0
--------------------------------------- Ionic step 1386 -------------------------------------------
RANDOM_SEED = 569612804 890454 0
--------------------------------------- Ionic step 1387 -------------------------------------------
RANDOM_SEED = 569612804 891096 0
--------------------------------------- Ionic step 1388 -------------------------------------------
RANDOM_SEED = 569612804 891738 0
--------------------------------------- Ionic step 1389 -------------------------------------------
RANDOM_SEED = 569612804 892380 0
--------------------------------------- Ionic step 1390 -------------------------------------------
RANDOM_SEED = 569612804 893022 0
--------------------------------------- Ionic step 1391 -------------------------------------------
--------------------------------------------
Iteration 1391( 1) number of electron 519.9999818 magnetization
--------------------------------------------
Iteration 1391( 2) number of electron 519.9999818 magnetization
--------------------------------------------
Iteration 1391( 3) number of electron 519.9999818 magnetization
--------------------------------------------
Iteration 1391( 4) number of electron 519.9999825 magnetization
--------------------------------------------
Iteration 1391( 5) number of electron 519.9999826 magnetization
--------------------------------------------
Iteration 1391( 6) number of electron 519.9999826 magnetization
--------------------------------------------
Iteration 1391( 7) number of electron 519.9999825 magnetization
--------------------------------------------
Iteration 1391( 8) number of electron 519.9999825 magnetization
--------------------------------------------
Iteration 1391( 9) number of electron 519.9999826 magnetization
--------------------------------------------
Iteration 1391( 10) number of electron 519.9999826 magnetization
--------------------------------------------
Iteration 1391( 11) number of electron 519.9999825 magnetization
--------------------------------------------
Iteration 1391( 12) number of electron 519.9999825 magnetization
--------------------------------------------
Iteration 1391( 13) number of electron 519.9999826 magnetization
--------------------------------------------
Iteration 1391( 14) number of electron 519.9999826 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 3.2516931 0.4394315 -9.3043106 9.1139270 -4.8654958 -1.2866535
in kB 6.0604613 0.8190064 -17.3412471 16.9864128 -9.0682448 -2.3980472
external PRESSURE = -3.4872598 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.42 kB
total pressure = 2.94 kB
Total+kin. 12.395 6.841 -10.427 17.708 -9.797 -1.963
energy-cutoff : 400.00
volume of cell : 859.64
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.77753 4.03342 0.16506 1.047728 -0.860976 -0.142667
1.53444 1.79088 1.51970 -1.049868 -0.778441 0.626725
3.72944 3.75511 2.76972 -0.960726 -1.960744 0.763759
1.53340 1.81115 4.22163 -0.493389 -0.605994 -0.234095
3.98224 4.03285 5.41355 -0.167635 -0.449118 1.247967
1.67004 1.87698 6.89329 -0.779847 -0.780495 -1.144289
3.81784 3.81658 8.12010 -0.592547 -0.124257 0.155481
1.60175 1.81634 9.52188 -2.054983 -0.298356 -0.224075
4.38393 8.55114 0.09209 1.629516 0.254057 0.281503
1.88933 6.13313 1.57135 -0.899082 0.500677 -0.835663
4.05964 8.17461 2.80045 0.439061 1.309344 0.798666
2.01859 6.04421 4.16030 -2.230370 -0.137467 -1.359942
4.71519 8.74948 5.47687 -1.920380 1.607547 0.522562
1.85164 6.14821 6.74063 0.626826 -0.271000 -2.013796
3.88142 8.16057 8.14717 2.446336 1.103684 -0.537357
1.92058 6.18847 9.58120 -0.713297 0.450418 1.641794
8.70510 4.55857 0.19448 -0.546701 -0.946558 -0.867116
5.65151 1.65324 1.24743 -0.500159 -0.148329 2.120965
8.15211 4.04596 2.82408 0.608347 -0.934936 1.114785
6.11747 1.91993 4.14330 0.651384 1.187177 -1.320766
8.65404 4.57572 5.52552 1.332520 0.038971 -1.949141
5.99952 1.92119 6.67189 -1.002421 -1.924197 2.632764
8.09804 4.02726 8.13185 1.290313 1.412661 1.019728
6.08595 2.12198 9.55313 1.470907 -1.073408 0.490570
9.22260 9.01509 0.11353 0.599208 -0.475747 0.393568
6.05171 5.98369 1.27801 -0.790400 -0.073019 -0.555717
9.24050 9.01632 2.95329 -0.167660 -0.253030 0.286927
6.73105 6.76249 3.94711 0.582540 0.033130 0.268566
9.35119 8.99218 5.57193 -0.065531 2.260848 -0.151737
6.03769 6.17289 6.47489 -0.696407 -1.468152 1.074467
8.85689 8.73393 8.21078 -1.099954 0.002228 0.351000
6.70559 6.62016 9.15833 -0.270239 -0.070771 2.215617
0.71592 0.95692 5.67536 -1.076167 -0.563153 -1.482196
2.83778 4.60804 1.49625 0.044314 0.475146 -0.409802
4.37573 2.83687 1.38238 0.210147 0.500153 0.007865
2.28464 2.42864 0.17309 0.778597 0.923458 -1.393769
0.73168 0.95031 2.82626 0.474565 0.731603 1.132445
2.98690 4.58905 4.13600 -0.055807 0.933661 0.228337
4.60397 2.95577 4.24836 0.263634 -0.615644 -0.998315
2.39576 2.57946 2.86329 -0.603098 -1.001273 -0.565742
0.58940 0.92580 0.13725 -0.387457 -0.794529 0.316127
2.95069 4.72339 6.75337 0.474715 -0.975686 0.113602
4.53200 2.93127 6.75175 0.611709 0.535679 0.797759
2.34533 2.55604 5.50009 0.669249 0.576480 0.746638
0.74267 1.32906 8.11887 0.957418 0.989430 1.989856
2.83175 4.74116 9.58589 1.775379 -0.983243 0.998381
4.66739 3.03666 9.61454 -1.695499 1.481819 -0.093177
2.53124 2.70486 8.25546 -0.420956 -0.494285 -0.245302
0.86426 5.38150 5.39491 0.260558 -0.599320 1.131798
2.75150 0.32832 1.49532 -0.923731 0.162437 0.305719
5.03439 7.61685 1.43723 -0.544202 -0.523284 0.541536
2.65421 6.82300 0.17899 1.226740 0.401889 0.026549
1.00378 5.54170 2.86669 1.004877 0.582899 0.285018
2.70109 0.41064 4.25503 1.224378 -1.223768 -0.863222
5.19238 7.86483 4.13777 -0.012136 -1.195289 -1.717712
2.98440 6.92944 2.87664 -0.550007 -0.921111 -0.568313
0.80291 5.35523 0.34728 0.526811 0.482193 -1.402311
2.83498 0.43230 6.88309 0.076285 -0.124833 0.659279
4.94789 7.60639 6.74601 0.293374 -0.691249 0.010365
2.78004 6.70047 5.40855 0.888192 1.550783 2.390430
1.09430 5.41212 8.19018 -0.738160 -1.160834 -0.773305
2.65894 0.25683 9.48869 -1.648715 1.642732 0.042743
5.07070 7.73484 9.39521 -0.405258 -0.804271 -0.984722
2.83270 6.90173 8.12145 -1.199192 0.148881 0.462664
5.20584 0.82427 5.56587 0.209709 0.682739 -0.248522
7.54069 4.89387 1.38609 -1.845854 2.021119 0.080624
9.15440 3.48171 1.49564 1.696652 -1.072994 0.879846
6.69527 2.55650 0.33536 -1.134830 -0.502475 -1.076321
5.41860 1.05552 2.81592 0.188647 0.298423 -0.857652
7.82818 5.16666 4.13686 -1.498163 1.584711 -0.716511
9.25023 3.48219 4.16138 0.078153 -0.383547 0.977295
6.99416 2.94222 3.01559 -1.363028 -0.918937 0.325312
4.85597 0.74676 0.09401 -1.119436 0.336741 -0.999499
7.60563 5.05381 6.79212 0.072989 -0.017296 -1.248335
9.28966 3.65953 6.83518 0.218032 -0.884928 1.556591
6.75016 2.75485 5.54020 0.663085 0.224868 -0.688558
5.40095 1.13859 8.25305 0.411669 -0.567717 -1.068276
7.75485 5.22429 9.39191 0.415268 0.609605 1.003563
9.14168 3.53834 9.65638 1.009956 -0.079550 -1.279093
6.84793 3.05854 8.36419 -0.834108 -1.245902 -1.787658
5.24920 5.13676 5.49753 -0.252945 0.648530 0.367089
7.69123 8.99780 0.78654 -0.749163 -2.072436 -0.110826
0.86270 7.76493 1.58252 0.068825 -0.214160 -0.911619
6.71130 6.91138 0.06284 1.926653 -0.285860 -0.353861
5.91293 5.92836 2.89062 -0.426420 -0.556628 -1.192419
7.46098 0.63183 4.39286 -0.277491 1.371648 -0.311007
0.98999 7.77720 4.16991 0.042985 -0.711958 0.183727
7.53973 7.77244 2.94838 1.360054 0.193978 -0.660104
4.99548 5.20036 0.33287 -0.005790 -0.931023 -0.390812
7.41918 0.62672 6.84440 -0.591516 1.623089 -0.178745
9.58629 7.78493 6.63868 0.776539 -1.855530 1.139994
6.96585 7.06394 5.51608 1.316538 0.687182 -0.203399
5.93730 5.79952 8.04896 -0.648099 1.304383 -0.415696
7.56069 0.89554 9.48853 0.204745 0.177839 -1.285055
9.62316 7.77728 9.76022 -0.364082 -0.103753 1.002606
7.49949 7.78226 8.40633 -0.105492 0.308562 -0.885820
7.18653 8.14968 0.20506 0.471778 1.058040 1.586218
1.28221 4.39331 8.09877 -0.049784 1.777726 0.343655
7.62696 0.99781 2.22687 0.210895 0.529241 -0.314205
1.18970 8.51161 8.25441 1.864689 0.477150 -0.571550
4.78965 4.59217 2.73064 1.032060 0.807615 -0.110625
4.71753 4.85443 8.25172 -0.244085 -0.065512 0.165575
7.06725 8.41076 2.29576 0.472178 -0.793221 0.910786
6.59457 9.11390 8.31178 -0.420249 0.576853 -0.004826
-----------------------------------------------------------------------------------
total drift: 0.005212 0.009832 0.012164
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.2766522090 eV
energy without entropy= -741.2883775548 energy(sigma->0) = -741.28056066
d Force =-0.2138094E+00[-0.110E+02, 0.106E+02] d Energy =-0.4756918E-01-0.166E+00
d Force =-0.4632403E+02[-0.120E+03, 0.277E+02] d Ewald =-0.4480100E+02-0.152E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 893664 0
maximum distance moved by ions : 0.88E-02
--------------------------------------- Ionic step 1392 -------------------------------------------
RANDOM_SEED = 569612804 894306 0
--------------------------------------- Ionic step 1393 -------------------------------------------
RANDOM_SEED = 569612804 894948 0
--------------------------------------- Ionic step 1394 -------------------------------------------
RANDOM_SEED = 569612804 895590 0
--------------------------------------- Ionic step 1395 -------------------------------------------
--------------------------------------------
Iteration 1395( 1) number of electron 519.9999826 magnetization
--------------------------------------------
Iteration 1395( 2) number of electron 519.9999826 magnetization
--------------------------------------------
Iteration 1395( 3) number of electron 519.9999826 magnetization
--------------------------------------------
Iteration 1395( 4) number of electron 520.0000148 magnetization
--------------------------------------------
Iteration 1395( 5) number of electron 520.0000150 magnetization
--------------------------------------------
Iteration 1395( 6) number of electron 520.0000151 magnetization
--------------------------------------------
Iteration 1395( 7) number of electron 520.0000151 magnetization
--------------------------------------------
Iteration 1395( 8) number of electron 520.0000151 magnetization
--------------------------------------------
Iteration 1395( 9) number of electron 520.0000151 magnetization
--------------------------------------------
Iteration 1395( 10) number of electron 520.0000151 magnetization
--------------------------------------------
Iteration 1395( 11) number of electron 520.0000151 magnetization
--------------------------------------------
Iteration 1395( 12) number of electron 520.0000151 magnetization
--------------------------------------------
Iteration 1395( 13) number of electron 520.0000151 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -5.8725011 -3.1922361 -12.5559100 8.2850597 -0.0670528 1.7956887
in kB -10.9423598 -5.9481633 -23.3957018 15.4377330 -0.1249410 3.3459461
external PRESSURE = -13.4287417 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.86 kB
total pressure = -6.57 kB
Total+kin. -3.630 0.293 -16.360 15.339 0.384 4.348
energy-cutoff : 400.00
volume of cell : 859.85
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.74383 4.05972 0.14015 2.536625 -2.157347 0.822987
1.51664 1.79831 1.54045 0.131387 -0.176618 -0.707181
3.75505 3.78329 2.79134 0.384863 -1.564602 -0.095897
1.51050 1.79743 4.21562 0.352148 -0.133176 -0.164001
3.97410 3.99839 5.41504 0.122469 -0.783074 1.921785
1.61317 1.84991 6.91811 0.191743 0.393258 -0.965177
3.82720 3.84823 8.09561 -2.401088 -2.057871 1.087886
1.58181 1.77480 9.57658 -0.993152 1.178048 -1.928230
4.41230 8.56670 0.07211 0.863595 1.171308 -0.011087
1.84880 6.13052 1.51932 -0.229312 0.321864 0.198021
4.06139 8.18802 2.77913 0.689336 1.678640 0.842639
1.99918 6.03908 4.12183 -0.954085 1.653297 1.014827
4.68474 8.74164 5.49151 -0.677321 1.639761 -0.291816
1.88934 6.17975 6.72046 -0.535682 -0.938059 -1.076797
3.85965 8.16061 8.15431 2.437431 0.593390 -0.473716
1.93106 6.21279 9.59250 -1.348831 -1.162475 0.382203
8.68602 4.58303 0.13420 -0.315079 -0.682359 0.319335
5.67498 1.63799 1.24914 -0.813572 0.994902 2.368044
8.14310 4.03864 2.82375 0.044011 -0.821007 0.823164
6.11417 1.92879 4.14849 0.209527 0.617537 -0.907718
8.64751 4.61101 5.49309 1.418755 -0.416108 -0.696501
5.96597 1.90168 6.72360 0.333964 -0.840767 -0.711179
8.11144 4.04762 8.12651 1.520698 1.557738 0.365246
6.10739 2.15225 9.53169 0.112747 -0.666500 0.650653
9.24966 9.02874 0.12913 -0.878852 -0.511814 0.356255
6.03240 6.00669 1.22328 0.354143 0.482894 0.484759
9.21845 9.03818 2.96793 -0.431000 -0.417803 0.173201
6.73722 6.77676 3.95976 -0.466690 -0.463318 -0.050136
9.34866 9.04620 5.58964 -0.670871 0.734164 0.389454
6.00843 6.15064 6.46108 0.643854 -0.138441 -0.664953
8.86099 8.78290 8.23624 -1.469973 -1.126433 -0.178229
6.66418 6.58397 9.15431 1.403657 2.429900 1.795504
0.70003 0.96743 5.62834 -1.146477 -0.796831 -0.089542
2.83496 4.57162 1.48963 -0.540548 1.879250 0.309776
4.37371 2.87272 1.38414 1.006102 0.201850 -0.132529
2.31239 2.43482 0.15609 -0.364775 0.271971 -0.504164
0.74556 0.96552 2.86426 -0.178990 0.148425 0.564409
3.01494 4.66039 4.22610 -0.192521 -0.484840 -2.470473
4.60425 2.89977 4.25534 -0.910038 0.547977 -0.889095
2.43364 2.54365 2.81121 -0.973569 -0.368961 1.203616
0.58418 0.92001 0.11569 -0.738366 -0.592810 1.024653
2.93780 4.68967 6.75816 0.247203 -0.144356 0.256651
4.50919 2.96428 6.80315 1.589092 -0.352668 -0.456512
2.26386 2.56951 5.49806 1.587185 0.227329 0.823574
0.72024 1.31780 8.17414 0.588878 1.346213 1.182130
2.87149 4.70223 9.61208 -0.009223 0.797364 -0.298698
4.64743 3.04624 9.57768 -0.740441 1.018039 0.076179
2.54398 2.67105 8.21265 -0.741579 -0.141439 0.360529
0.87786 5.37550 5.35196 0.169860 -0.180327 1.488226
2.66227 0.32464 1.43520 0.206887 -0.515457 0.890602
4.99105 7.61246 1.38639 -0.091767 -0.020097 0.641679
2.63422 6.80670 0.18015 1.803918 0.941456 -0.109185
0.98212 5.61068 2.85640 0.940310 -0.253505 -0.298322
2.70154 0.36347 4.26283 0.764419 -0.487191 -0.825601
5.21250 7.85204 4.13100 -0.537862 -0.864223 -1.599490
2.97197 6.99485 2.80803 -1.469990 -2.235330 0.208378
0.82680 5.36611 0.30016 -0.368284 -0.223916 -1.117918
2.82856 0.40502 6.94990 -0.572590 0.416297 -0.741656
4.99343 7.63594 6.73245 -0.620169 -1.225802 0.582309
2.82300 6.70521 5.43902 0.050155 1.352286 0.572848
1.07012 5.40838 8.20062 0.403680 -1.682753 -1.316396
2.61929 0.30842 9.46639 0.242336 -0.655652 0.712194
5.10005 7.71740 9.35529 -2.018916 0.642081 -0.167217
2.79594 6.87043 8.16054 0.365858 1.260771 0.121391
5.17395 0.86432 5.55623 -0.235569 0.176756 -0.205570
7.54569 4.92297 1.40113 -1.096812 1.537405 -0.733593
9.15525 3.47955 1.47235 1.397727 -0.748822 0.900923
6.67404 2.58210 0.31372 -0.665133 -0.505265 -0.818892
5.43396 1.03539 2.80489 -0.035384 0.576040 -0.572321
7.77779 5.17087 4.14981 -1.300476 1.593203 -1.340209
9.24752 3.51779 4.17974 -0.039254 -0.474963 -0.023451
6.99395 2.91149 3.02694 -0.795715 -0.013856 -0.254762
4.83480 0.80975 0.11041 -1.818273 -0.842912 -2.057478
7.54128 5.05314 6.72669 1.030544 -0.557835 -0.306369
9.31089 3.69207 6.85383 -0.759542 -0.471659 0.975380
6.73943 2.76770 5.50745 -0.258493 -0.674087 1.429196
5.42869 1.11478 8.16576 -0.874781 0.909964 2.240137
7.77396 5.26614 9.39656 -0.019308 -0.261585 0.358292
9.18534 3.59199 9.60099 0.356078 -0.298551 -0.534564
6.84141 3.08046 8.35503 -0.307718 -0.805661 -1.897903
5.23329 5.08759 5.49766 0.179729 1.402934 0.451302
7.62052 9.02667 0.83476 1.449322 -1.223976 -0.661070
0.80414 7.75516 1.54146 0.140788 0.341924 -0.099688
6.80905 6.99816 10.74358 1.337977 -0.613778 0.987344
5.90195 5.93855 2.83960 0.392318 0.608177 -0.218852
7.47888 0.69235 4.39045 0.004776 0.377910 -0.220034
1.00580 7.77138 4.20791 -0.634035 -0.070268 -0.620102
7.51022 7.76847 2.92718 1.607870 1.037017 -1.146381
4.99464 5.25964 0.28852 -1.062535 -1.982993 -0.960706
7.33366 0.65600 6.86950 1.517626 0.797744 -0.752085
9.60387 7.79746 6.67551 0.232212 -0.781207 -0.250210
6.98461 7.15032 5.54719 0.414177 -0.991190 -0.652391
5.91226 5.84556 8.01660 -0.816745 0.055815 0.019415
7.54210 0.90982 9.49182 0.219536 0.404172 -0.217962
9.62977 7.82272 9.74741 -0.209814 0.207320 0.948363
7.48723 7.81858 8.45550 -0.154785 -0.554204 -0.516308
7.23572 8.24934 0.22561 -0.429996 0.473145 0.958408
1.42654 4.41657 7.99365 -0.837923 2.073577 0.901606
7.64188 1.11138 2.26270 0.585492 -0.244886 -0.459124
1.22977 8.54730 8.17663 0.770046 0.168151 -0.225604
4.91749 4.61573 2.77398 -0.939209 -0.487519 0.093264
4.68160 4.84499 8.30187 0.744853 1.228026 0.146133
7.00422 8.35234 2.18847 1.280045 -1.061251 1.678811
6.49244 9.15346 8.55225 0.317186 -0.516733 -1.387834
-----------------------------------------------------------------------------------
total drift: 0.002020 0.000159 0.030803
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.1196689056 eV
energy without entropy= -741.1314193387 energy(sigma->0) = -741.12358572
d Force =-0.1297879E+00[-0.387E+01, 0.361E+01] d Energy =-0.1569833E+00 0.272E-01
d Force = 0.1242774E+02[-0.923E+01, 0.341E+02] d Ewald = 0.8305758E+01 0.412E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 896232 0
maximum distance moved by ions : 0.93E-02
--------------------------------------- Ionic step 1396 -------------------------------------------
RANDOM_SEED = 569612804 896874 0
--------------------------------------- Ionic step 1397 -------------------------------------------
RANDOM_SEED = 569612804 897516 0
--------------------------------------- Ionic step 1398 -------------------------------------------
RANDOM_SEED = 569612804 898158 0
--------------------------------------- Ionic step 1399 -------------------------------------------
RANDOM_SEED = 569612804 898800 0
--------------------------------------- Ionic step 1400 -------------------------------------------
RANDOM_SEED = 569612804 899442 0
--------------------------------------- Ionic step 1401 -------------------------------------------
RANDOM_SEED = 569612804 900084 0
--------------------------------------- Ionic step 1402 -------------------------------------------
RANDOM_SEED = 569612804 900726 0
--------------------------------------- Ionic step 1403 -------------------------------------------
RANDOM_SEED = 569612804 901368 0
--------------------------------------- Ionic step 1404 -------------------------------------------
RANDOM_SEED = 569612804 902010 0
--------------------------------------- Ionic step 1405 -------------------------------------------
RANDOM_SEED = 569612804 902652 0
--------------------------------------- Ionic step 1406 -------------------------------------------
--------------------------------------------
Iteration 1406( 1) number of electron 520.0000151 magnetization
--------------------------------------------
Iteration 1406( 2) number of electron 520.0000151 magnetization
--------------------------------------------
Iteration 1406( 3) number of electron 520.0000151 magnetization
--------------------------------------------
Iteration 1406( 4) number of electron 520.0000043 magnetization
--------------------------------------------
Iteration 1406( 5) number of electron 520.0000045 magnetization
--------------------------------------------
Iteration 1406( 6) number of electron 520.0000047 magnetization
--------------------------------------------
Iteration 1406( 7) number of electron 520.0000046 magnetization
--------------------------------------------
Iteration 1406( 8) number of electron 520.0000045 magnetization
--------------------------------------------
Iteration 1406( 9) number of electron 520.0000046 magnetization
--------------------------------------------
Iteration 1406( 10) number of electron 520.0000046 magnetization
--------------------------------------------
Iteration 1406( 11) number of electron 520.0000046 magnetization
--------------------------------------------
Iteration 1406( 12) number of electron 520.0000045 magnetization
--------------------------------------------
Iteration 1406( 13) number of electron 520.0000046 magnetization
--------------------------------------------
Iteration 1406( 14) number of electron 520.0000046 magnetization
--------------------------------------------
Iteration 1406( 15) number of electron 520.0000046 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -6.1262735 -2.0550585 -0.9020260 -1.3995084 0.1382421 4.5391247
in kB -11.4361230 -3.8362476 -1.6838426 -2.6125098 0.2580611 8.4733384
external PRESSURE = -5.6520711 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.80 kB
total pressure = 1.15 kB
Total+kin. -4.775 2.533 5.687 -2.300 -0.152 8.863
energy-cutoff : 400.00
volume of cell : 858.28
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84612 3.99203 0.16311 -0.814569 1.581792 -0.200435
1.54527 1.82770 1.54628 -0.771395 -0.933907 0.393341
3.74242 3.80675 2.85164 -1.384861 0.883073 0.656754
1.50774 1.83354 4.21101 0.426838 -0.978259 0.351448
3.97388 3.93968 5.55084 -1.091881 1.469203 -2.471113
1.51066 1.85919 6.94316 0.764867 -0.000089 -2.435419
3.72663 3.84277 8.17946 1.438141 1.618710 0.516599
1.54700 1.85680 9.51176 -0.408781 -0.146054 1.142841
4.50852 8.72753 10.70259 -0.697449 -0.689534 1.651794
1.77641 6.20895 1.44689 1.759331 0.240837 1.175836
4.03401 8.23504 2.75858 -0.423497 -0.210620 0.047328
1.93058 6.15219 4.13319 0.976816 0.272020 -1.805408
4.59943 8.77714 5.43561 0.430756 0.470526 -0.478010
1.91063 6.13613 6.61650 -0.070751 0.632432 2.055491
3.97460 8.16534 8.06910 -0.973621 0.164082 -0.699718
1.86720 6.22296 9.59754 1.810411 1.286787 0.038748
8.63135 4.63347 0.09611 -0.353155 -0.292287 1.091252
5.56775 1.68071 1.35374 0.826945 0.651975 -2.581103
8.10098 3.97467 2.85306 0.482051 1.957207 -1.320057
6.16164 1.96431 4.13030 -1.400801 0.609569 1.279212
8.67477 4.56271 5.44192 -0.012442 0.763347 -0.217960
5.94306 1.95836 6.71041 0.059268 -1.116290 1.975877
8.14094 4.20469 8.09323 -2.383474 -1.824886 0.633408
6.08223 2.11529 9.53084 0.033758 -0.285013 -1.136907
9.18122 9.09211 0.17281 0.594878 -0.060214 -0.078385
5.96397 6.12072 1.18076 0.803285 -0.423957 -0.344826
9.18552 9.01807 2.99554 -0.307494 0.177910 -2.054756
6.71562 6.80542 3.93230 0.407070 -0.714239 -0.897237
9.25498 9.09683 5.59811 0.926030 0.948383 -0.310418
6.06015 6.11400 6.38227 -0.054259 0.217156 2.200132
8.77943 8.78351 8.25004 1.828655 0.391498 -0.371460
6.58236 6.67442 9.20503 0.720312 0.421308 0.845873
0.60792 0.99260 5.52693 -0.183044 -0.464222 1.262409
2.84220 4.73131 1.51152 0.978437 -1.146404 -0.946449
4.43549 2.97871 1.43587 -0.081352 -0.896001 -0.056382
2.30156 2.47358 0.14056 -0.138987 0.160609 0.305045
0.72743 1.05551 2.91200 -0.229928 -0.222021 -0.203353
2.98484 4.70400 4.17015 -0.551479 0.317762 1.003556
4.47994 2.93549 4.21605 1.690187 -0.024259 0.747141
2.46547 2.57998 2.93655 -1.429810 -0.564891 -1.712149
0.54287 0.91278 0.23294 -0.046163 1.100181 -0.468918
2.98372 4.68850 6.78469 -1.693478 0.421814 -0.753012
4.51908 2.93873 6.79570 0.174785 0.319849 0.687500
2.23455 2.51706 5.56027 1.563622 0.850244 0.132148
0.65266 1.40333 8.20792 -0.219010 -1.357386 1.341327
2.90314 4.70867 9.55246 -0.309863 0.539091 0.670841
4.63257 3.12241 9.54020 -0.467372 0.060124 1.003061
2.47656 2.68099 8.21236 0.054930 -0.631908 0.267934
0.87888 5.32147 5.44131 0.502501 0.344422 -0.719920
2.57271 0.28323 1.49055 1.689327 0.977888 -0.451308
4.99688 7.64656 1.32228 -0.517873 0.857299 -0.094112
2.73526 6.90087 0.16136 -0.977883 -1.132029 -1.005979
0.95736 5.64893 2.81142 0.352889 -0.157970 0.756753
2.75876 0.37722 4.12871 0.510853 -0.349516 0.863648
5.19401 7.73360 4.00239 -0.893576 2.133565 1.314199
2.86694 7.08370 2.79457 -0.157120 -1.589655 0.228448
0.85250 5.34834 0.12765 -0.258691 -0.051835 0.665078
2.72777 0.36132 6.87496 -0.268944 0.967231 -0.074217
4.96891 7.63415 6.68320 0.015739 -0.151543 -0.240171
2.79484 6.88709 5.44376 -0.345690 -0.894466 -0.411756
1.02961 5.50465 8.12828 -0.187082 0.081249 0.274061
2.62542 0.32295 9.55070 -0.686938 0.288665 -2.068037
5.10471 7.75444 9.23463 -0.260711 0.071301 2.147349
2.78377 6.98808 8.14496 -0.273912 -0.208871 -0.050796
5.07973 0.95260 5.49672 0.481641 -0.853348 0.360332
7.48014 4.99240 1.26130 -0.165369 -0.516642 1.184706
9.18669 3.55854 1.58590 0.809310 -0.137011 -0.884992
6.55397 2.53980 0.28836 0.179767 0.298089 0.670766
5.36302 1.11835 2.84247 -0.060039 -1.353381 0.119947
7.63567 5.18115 4.01463 1.226647 0.137334 1.144534
9.19671 3.55074 4.21010 -0.015763 -0.549630 -0.347972
6.98755 2.83440 2.94981 -1.070371 0.344436 0.083048
4.88605 0.92154 10.70265 -0.546422 0.430663 1.061482
7.54750 5.03349 6.58928 0.653316 -0.275479 1.013039
9.30989 3.69445 6.95629 -0.787480 0.699984 -1.559776
6.76672 2.78857 5.57981 -0.602490 -0.020947 -2.068092
5.29041 1.16270 8.23955 1.591937 -2.080275 -1.052871
7.72527 5.29645 9.37629 0.120821 0.178442 -0.126222
9.21285 3.68897 9.55384 0.081881 -0.490419 0.191296
6.77810 3.05781 8.23795 1.485592 0.591354 -0.710209
5.14238 5.16521 5.54000 -0.410800 -0.654601 -0.858193
7.61011 9.07354 0.86297 1.166252 0.691533 0.548324
0.74248 7.67591 1.45833 0.136258 1.191085 1.454711
6.88603 6.97554 0.07212 -0.641604 -0.427069 -0.843466
5.90824 6.06535 2.77551 0.281467 -0.695704 -1.591632
7.41620 0.73955 4.38035 0.019954 0.163378 0.072554
1.03970 7.85298 4.14812 -0.620277 -1.173315 1.501322
7.72871 7.81563 3.03432 -0.948762 -0.022500 -0.442784
5.02884 5.23458 0.21263 -0.134097 -0.642656 -0.410872
7.42779 0.80792 6.84301 -0.909485 -0.728725 0.927333
9.59251 7.81563 6.57085 -0.619868 -0.740043 0.122654
6.97405 7.11540 5.49801 1.019637 0.325908 -0.442317
5.97634 5.89159 7.96797 0.092030 0.355416 0.074097
7.53255 0.96236 9.46767 -0.290626 0.077562 0.306989
9.61102 7.91204 9.82089 -0.740314 0.204191 -1.179984
7.40772 7.87507 8.44220 0.288826 0.519080 -1.215571
7.29058 8.44861 0.17968 -1.597845 -0.866498 0.201553
1.24848 4.55531 8.25384 0.324797 -0.198272 -0.196791
7.72684 1.12042 2.25935 0.267446 -0.433531 -0.551421
1.20729 8.56256 8.04913 -0.573295 -0.125674 0.314870
4.79244 4.71381 2.89093 0.576150 0.135994 -0.446416
4.64090 4.95914 8.13139 -0.664046 -1.278153 0.293121
7.06678 8.42580 2.56100 0.677979 -0.357833 0.186046
6.54096 9.05590 8.26827 -0.574861 1.548375 0.058721
-----------------------------------------------------------------------------------
total drift: 0.003237 0.001900 0.028530
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.7004148085 eV
energy without entropy= -741.7247383765 energy(sigma->0) = -741.70852266
d Force = 0.6699444E+00[-0.106E+02, 0.119E+02] d Energy = 0.5807459E+00 0.892E-01
d Force =-0.2669767E+02[-0.999E+02, 0.465E+02] d Ewald =-0.1391640E+02-0.128E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 903294 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 1407 -------------------------------------------
RANDOM_SEED = 569612804 903936 0
--------------------------------------- Ionic step 1408 -------------------------------------------
RANDOM_SEED = 569612804 904578 0
--------------------------------------- Ionic step 1409 -------------------------------------------
RANDOM_SEED = 569612804 905220 0
--------------------------------------- Ionic step 1410 -------------------------------------------
RANDOM_SEED = 569612804 905862 0
--------------------------------------- Ionic step 1411 -------------------------------------------
RANDOM_SEED = 569612804 906504 0
--------------------------------------- Ionic step 1412 -------------------------------------------
RANDOM_SEED = 569612804 907146 0
--------------------------------------- Ionic step 1413 -------------------------------------------
RANDOM_SEED = 569612804 907788 0
--------------------------------------- Ionic step 1414 -------------------------------------------
RANDOM_SEED = 569612804 908430 0
--------------------------------------- Ionic step 1415 -------------------------------------------
RANDOM_SEED = 569612804 909072 0
--------------------------------------- Ionic step 1416 -------------------------------------------
RANDOM_SEED = 569612804 909714 0
--------------------------------------- Ionic step 1417 -------------------------------------------
RANDOM_SEED = 569612804 910356 0
--------------------------------------- Ionic step 1418 -------------------------------------------
RANDOM_SEED = 569612804 910998 0
--------------------------------------- Ionic step 1419 -------------------------------------------
RANDOM_SEED = 569612804 911640 0
--------------------------------------- Ionic step 1420 -------------------------------------------
RANDOM_SEED = 569612804 912282 0
--------------------------------------- Ionic step 1421 -------------------------------------------
RANDOM_SEED = 569612804 912924 0
--------------------------------------- Ionic step 1422 -------------------------------------------
RANDOM_SEED = 569612804 913566 0
--------------------------------------- Ionic step 1423 -------------------------------------------
RANDOM_SEED = 569612804 914208 0
--------------------------------------- Ionic step 1424 -------------------------------------------
RANDOM_SEED = 569612804 914850 0
--------------------------------------- Ionic step 1425 -------------------------------------------
RANDOM_SEED = 569612804 915492 0
--------------------------------------- Ionic step 1426 -------------------------------------------
RANDOM_SEED = 569612804 916134 0
--------------------------------------- Ionic step 1427 -------------------------------------------
RANDOM_SEED = 569612804 916776 0
--------------------------------------- Ionic step 1428 -------------------------------------------
RANDOM_SEED = 569612804 917418 0
--------------------------------------- Ionic step 1429 -------------------------------------------
RANDOM_SEED = 569612804 918060 0
--------------------------------------- Ionic step 1430 -------------------------------------------
RANDOM_SEED = 569612804 918702 0
--------------------------------------- Ionic step 1431 -------------------------------------------
RANDOM_SEED = 569612804 919344 0
--------------------------------------- Ionic step 1432 -------------------------------------------
RANDOM_SEED = 569612804 919986 0
--------------------------------------- Ionic step 1433 -------------------------------------------
RANDOM_SEED = 569612804 920628 0
--------------------------------------- Ionic step 1434 -------------------------------------------
RANDOM_SEED = 569612804 921270 0
--------------------------------------- Ionic step 1435 -------------------------------------------
RANDOM_SEED = 569612804 921912 0
--------------------------------------- Ionic step 1436 -------------------------------------------
RANDOM_SEED = 569612804 922554 0
--------------------------------------- Ionic step 1437 -------------------------------------------
RANDOM_SEED = 569612804 923196 0
--------------------------------------- Ionic step 1438 -------------------------------------------
RANDOM_SEED = 569612804 923838 0
--------------------------------------- Ionic step 1439 -------------------------------------------
RANDOM_SEED = 569612804 924480 0
--------------------------------------- Ionic step 1440 -------------------------------------------
RANDOM_SEED = 569612804 925122 0
--------------------------------------- Ionic step 1441 -------------------------------------------
RANDOM_SEED = 569612804 925764 0
--------------------------------------- Ionic step 1442 -------------------------------------------
RANDOM_SEED = 569612804 926406 0
--------------------------------------- Ionic step 1443 -------------------------------------------
--------------------------------------------
Iteration 1443( 1) number of electron 520.0000046 magnetization
--------------------------------------------
Iteration 1443( 2) number of electron 520.0000046 magnetization
--------------------------------------------
Iteration 1443( 3) number of electron 520.0000046 magnetization
--------------------------------------------
Iteration 1443( 4) number of electron 519.9999968 magnetization
--------------------------------------------
Iteration 1443( 5) number of electron 519.9999968 magnetization
--------------------------------------------
Iteration 1443( 6) number of electron 519.9999968 magnetization
--------------------------------------------
Iteration 1443( 7) number of electron 519.9999968 magnetization
--------------------------------------------
Iteration 1443( 8) number of electron 519.9999968 magnetization
--------------------------------------------
Iteration 1443( 9) number of electron 519.9999967 magnetization
--------------------------------------------
Iteration 1443( 10) number of electron 519.9999968 magnetization
--------------------------------------------
Iteration 1443( 11) number of electron 519.9999968 magnetization
--------------------------------------------
Iteration 1443( 12) number of electron 519.9999968 magnetization
--------------------------------------------
Iteration 1443( 13) number of electron 519.9999968 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 19.7054813 -1.8986996 -8.9360167 3.2853144 -2.7213909 -3.2513880
in kB 36.9062908 -3.5560643 -16.7362179 6.1530478 -5.0968784 -6.0895072
external PRESSURE = 5.5380029 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.75 kB
total pressure = 13.29 kB
Total+kin. 44.100 3.979 -8.206 5.662 -4.878 -4.970
energy-cutoff : 400.00
volume of cell : 855.46
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84765 3.97214 0.11449 -0.751036 0.685984 1.239364
1.50944 1.81708 1.49450 -0.117691 -1.585603 1.856139
3.74271 3.86476 2.80197 -1.852921 -0.727677 1.093860
1.58166 1.79780 4.26324 -1.437352 -1.279848 -1.532163
3.85292 3.98588 5.55142 -0.663825 1.272931 -0.988728
1.46312 1.90849 6.88904 0.216636 -1.818051 1.684339
3.64514 3.85091 8.23443 -1.884352 -2.057806 -0.493792
1.43107 1.93042 9.53042 0.404513 -2.260956 0.081275
4.46409 8.74977 0.01247 -1.810257 -0.722767 -0.269015
1.99019 6.29020 1.54630 -0.082514 -0.659307 0.979528
4.05719 8.23162 2.73600 0.088018 0.812198 -0.579365
1.90080 6.20832 4.16948 0.344431 -0.851690 0.319169
4.60940 8.81810 5.44864 -0.739115 0.565431 -0.667635
1.93629 6.21858 6.76443 -2.043489 0.760198 0.704946
3.90122 8.19174 8.04562 1.037043 2.163083 2.231617
1.82552 6.25984 9.81760 -1.299559 -1.608670 -3.786240
8.64620 4.62428 0.16264 -0.609232 -0.761140 -0.491172
5.68049 1.75620 1.34604 -0.202486 -0.410428 -0.494852
8.08574 4.03364 2.79402 -0.226804 0.910180 1.006116
5.97961 2.17096 4.09242 0.772778 -2.198966 0.883243
8.60397 4.63349 5.49251 -0.037493 0.713228 0.309936
5.89346 1.90266 6.77460 -0.122628 1.508176 -1.850244
7.94259 4.06464 8.16366 0.691533 1.242469 0.439191
5.91573 2.02270 9.52292 1.419852 -0.763588 0.579442
9.14867 9.10880 0.21284 -0.889855 0.562014 1.382572
5.98641 5.99924 1.15852 -0.633839 0.600117 -0.179601
9.12658 9.00526 2.98705 0.160659 1.484291 -1.292710
6.71331 6.80697 3.89966 -0.162311 0.164962 -0.552175
9.15448 9.21364 5.58737 0.514486 -0.517600 0.325686
6.03588 6.13181 6.50551 -1.163817 0.333885 1.242768
8.79708 8.81831 8.23687 -0.976445 -1.133405 -0.872170
6.63265 6.72287 9.21690 -0.218971 0.627378 0.771593
0.62451 0.94060 5.64275 0.352910 0.696420 -0.585101
3.08763 4.82085 1.47080 -1.382792 -0.477192 -0.010430
4.44957 2.98412 1.44824 -0.293804 -1.015030 -0.229539
2.18194 2.59139 0.15934 0.445995 -0.098382 -0.258767
0.75870 0.91425 2.95669 0.409100 1.486002 -0.395535
2.95570 4.65548 4.21248 -0.423774 0.609174 -0.079038
4.51063 2.96527 4.20623 -1.034196 0.613436 0.322549
2.41099 2.55511 2.90001 -0.603231 0.398386 -0.968368
0.59455 0.86326 0.23400 -1.195173 0.983298 -0.910405
2.65311 4.67106 6.78989 2.015491 -0.613449 0.185751
4.38744 2.97879 6.79899 0.813405 -0.275082 1.270783
2.23406 2.57123 5.61059 1.455655 0.550459 -1.717608
0.65724 1.31234 8.15419 -0.908636 0.072836 1.368877
2.83290 4.70289 9.62877 0.831384 0.410323 0.825852
4.50870 2.99403 9.58817 -0.586297 1.238106 -1.202191
2.39253 2.61505 8.27956 1.105244 2.375780 -0.626073
0.77145 5.41153 5.46429 1.224743 0.831414 -0.740766
2.67725 0.41313 1.39138 0.321930 -0.367951 2.569298
4.86198 7.60356 1.28313 0.073324 0.797253 0.140044
2.66644 6.91796 0.17925 1.622410 0.464871 0.399129
1.16300 5.64757 2.79026 -1.777217 -1.109048 1.342376
2.62596 0.33820 4.24493 1.878632 -0.265223 0.347064
5.17775 7.83203 3.97727 -0.451784 1.772858 1.604105
2.99848 6.98057 2.89864 -0.739600 0.392368 -0.726654
0.86657 5.27167 0.32606 1.056630 1.315566 -1.027650
2.76771 0.48270 7.00269 -0.470775 0.291109 -1.883343
4.93171 7.73960 6.68856 0.578410 -2.059029 1.020360
2.73840 6.88059 5.45718 -0.086925 -0.114720 0.610356
1.07403 5.49211 8.30817 -0.434927 -0.134808 -0.713080
2.61038 0.39917 9.56908 -0.116280 -0.260427 -0.911019
5.05528 7.80635 9.41313 0.079143 -0.072409 -1.188320
2.72647 7.07356 8.22425 -0.139068 -1.064449 -0.798328
5.03106 0.93108 5.53641 1.185655 0.314772 0.550577
7.51724 5.02187 1.31775 -1.731422 0.245686 1.510147
9.13077 3.56531 1.52977 0.572722 -1.272478 1.577573
6.50914 2.61811 0.18549 0.591563 0.484705 0.150555
5.40199 1.02907 2.83826 -0.135580 1.118039 -0.214765
7.71191 5.30568 4.03729 0.266703 -0.942495 -0.523470
9.11204 3.49367 4.31715 -0.601085 0.382798 -1.259651
6.81799 2.99350 2.88722 0.231000 0.320903 -0.613757
4.76350 0.95570 0.10441 0.245274 0.439969 -0.909547
7.48151 5.19246 6.74355 0.929724 -1.874500 -0.143587
9.15539 3.69650 6.98475 -0.924568 0.556472 -0.749117
6.56845 2.87527 5.49452 0.116041 -0.514946 1.612829
5.27489 1.04969 8.17848 -0.231524 0.186649 -0.412025
7.74382 5.26600 9.45365 -0.980747 0.700402 -0.602174
9.01518 3.52985 9.69572 0.257408 -0.113662 -0.784019
6.62445 3.08702 8.12208 -0.295059 -1.369874 0.798972
4.92624 5.29375 5.67360 0.920949 -0.566918 -0.145523
7.51377 9.23758 0.79897 2.112489 -1.823481 0.366840
0.83874 7.73509 1.52384 0.231159 -0.246447 0.666355
6.81666 7.04029 0.11958 0.482732 -1.003524 -0.765350
5.79800 6.12820 2.76472 1.430538 -1.217118 -1.409435
7.35699 0.92111 4.35320 1.163215 -0.812888 0.452334
0.83372 7.76486 4.16205 0.717570 -0.883184 1.890639
7.63370 7.92793 3.00725 0.186583 -1.380723 0.109680
5.07664 5.11921 0.12254 1.357486 0.689691 0.183574
7.37870 0.81626 6.96428 -1.248297 1.009218 -1.933866
9.54487 7.96263 6.73581 0.058933 -0.046319 -0.278668
6.89196 7.11194 5.47175 0.440377 -0.031777 0.333953
5.75622 5.90255 8.14821 0.837664 0.673251 -1.296776
7.34925 0.93889 9.41221 0.207266 0.400242 1.186619
9.46211 7.87449 10.02294 -0.506497 -1.589207 -0.933313
7.43670 7.76019 8.21558 0.252016 0.288711 0.614968
7.11561 8.29923 0.51156 -0.223336 0.545059 0.182719
1.44074 4.55551 8.16333 -0.780713 1.207382 0.515564
7.96242 1.01684 2.05069 -0.912743 1.055964 0.130022
1.15965 8.54650 8.48938 1.365221 -0.029657 -0.270812
4.86329 4.62413 2.81122 1.225171 0.782793 0.375577
4.42956 4.92373 8.17462 1.314498 1.132396 -0.213141
7.02015 8.70899 2.89814 -1.192267 0.847535 -0.329017
6.53292 9.07571 8.07553 -0.284277 -0.065624 0.498211
-----------------------------------------------------------------------------------
total drift: -0.004281 0.019298 0.034949
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.7418116752 eV
energy without entropy= -740.7536661232 energy(sigma->0) = -740.74576316
d Force =-0.1093259E+01[-0.120E+02, 0.983E+01] d Energy =-0.9586031E+00-0.135E+00
d Force =-0.6894305E+01[-0.452E+02, 0.314E+02] d Ewald = 0.2630139E+02-0.332E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 927048 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 1444 -------------------------------------------
RANDOM_SEED = 569612804 927690 0
--------------------------------------- Ionic step 1445 -------------------------------------------
RANDOM_SEED = 569612804 928332 0
--------------------------------------- Ionic step 1446 -------------------------------------------
RANDOM_SEED = 569612804 928974 0
--------------------------------------- Ionic step 1447 -------------------------------------------
RANDOM_SEED = 569612804 929616 0
--------------------------------------- Ionic step 1448 -------------------------------------------
RANDOM_SEED = 569612804 930258 0
--------------------------------------- Ionic step 1449 -------------------------------------------
RANDOM_SEED = 569612804 930900 0
--------------------------------------- Ionic step 1450 -------------------------------------------
RANDOM_SEED = 569612804 931542 0
--------------------------------------- Ionic step 1451 -------------------------------------------
RANDOM_SEED = 569612804 932184 0
--------------------------------------- Ionic step 1452 -------------------------------------------
RANDOM_SEED = 569612804 932826 0
--------------------------------------- Ionic step 1453 -------------------------------------------
RANDOM_SEED = 569612804 933468 0
--------------------------------------- Ionic step 1454 -------------------------------------------
RANDOM_SEED = 569612804 934110 0
--------------------------------------- Ionic step 1455 -------------------------------------------
RANDOM_SEED = 569612804 934752 0
--------------------------------------- Ionic step 1456 -------------------------------------------
RANDOM_SEED = 569612804 935394 0
--------------------------------------- Ionic step 1457 -------------------------------------------
RANDOM_SEED = 569612804 936036 0
--------------------------------------- Ionic step 1458 -------------------------------------------
RANDOM_SEED = 569612804 936678 0
--------------------------------------- Ionic step 1459 -------------------------------------------
RANDOM_SEED = 569612804 937320 0
--------------------------------------- Ionic step 1460 -------------------------------------------
RANDOM_SEED = 569612804 937962 0
--------------------------------------- Ionic step 1461 -------------------------------------------
RANDOM_SEED = 569612804 938604 0
--------------------------------------- Ionic step 1462 -------------------------------------------
RANDOM_SEED = 569612804 939246 0
--------------------------------------- Ionic step 1463 -------------------------------------------
RANDOM_SEED = 569612804 939888 0
--------------------------------------- Ionic step 1464 -------------------------------------------
RANDOM_SEED = 569612804 940530 0
--------------------------------------- Ionic step 1465 -------------------------------------------
RANDOM_SEED = 569612804 941172 0
--------------------------------------- Ionic step 1466 -------------------------------------------
RANDOM_SEED = 569612804 941814 0
--------------------------------------- Ionic step 1467 -------------------------------------------
RANDOM_SEED = 569612804 942456 0
--------------------------------------- Ionic step 1468 -------------------------------------------
RANDOM_SEED = 569612804 943098 0
--------------------------------------- Ionic step 1469 -------------------------------------------
RANDOM_SEED = 569612804 943740 0
--------------------------------------- Ionic step 1470 -------------------------------------------
RANDOM_SEED = 569612804 944382 0
--------------------------------------- Ionic step 1471 -------------------------------------------
RANDOM_SEED = 569612804 945024 0
--------------------------------------- Ionic step 1472 -------------------------------------------
RANDOM_SEED = 569612804 945666 0
--------------------------------------- Ionic step 1473 -------------------------------------------
RANDOM_SEED = 569612804 946308 0
--------------------------------------- Ionic step 1474 -------------------------------------------
RANDOM_SEED = 569612804 946950 0
--------------------------------------- Ionic step 1475 -------------------------------------------
RANDOM_SEED = 569612804 947592 0
--------------------------------------- Ionic step 1476 -------------------------------------------
RANDOM_SEED = 569612804 948234 0
--------------------------------------- Ionic step 1477 -------------------------------------------
RANDOM_SEED = 569612804 948876 0
--------------------------------------- Ionic step 1478 -------------------------------------------
RANDOM_SEED = 569612804 949518 0
--------------------------------------- Ionic step 1479 -------------------------------------------
RANDOM_SEED = 569612804 950160 0
--------------------------------------- Ionic step 1480 -------------------------------------------
RANDOM_SEED = 569612804 950802 0
--------------------------------------- Ionic step 1481 -------------------------------------------
RANDOM_SEED = 569612804 951444 0
--------------------------------------- Ionic step 1482 -------------------------------------------
RANDOM_SEED = 569612804 952086 0
--------------------------------------- Ionic step 1483 -------------------------------------------
RANDOM_SEED = 569612804 952728 0
--------------------------------------- Ionic step 1484 -------------------------------------------
RANDOM_SEED = 569612804 953370 0
--------------------------------------- Ionic step 1485 -------------------------------------------
RANDOM_SEED = 569612804 954012 0
--------------------------------------- Ionic step 1486 -------------------------------------------
RANDOM_SEED = 569612804 954654 0
--------------------------------------- Ionic step 1487 -------------------------------------------
RANDOM_SEED = 569612804 955296 0
--------------------------------------- Ionic step 1488 -------------------------------------------
RANDOM_SEED = 569612804 955938 0
--------------------------------------- Ionic step 1489 -------------------------------------------
RANDOM_SEED = 569612804 956580 0
--------------------------------------- Ionic step 1490 -------------------------------------------
RANDOM_SEED = 569612804 957222 0
--------------------------------------- Ionic step 1491 -------------------------------------------
RANDOM_SEED = 569612804 957864 0
--------------------------------------- Ionic step 1492 -------------------------------------------
RANDOM_SEED = 569612804 958506 0
--------------------------------------- Ionic step 1493 -------------------------------------------
RANDOM_SEED = 569612804 959148 0
--------------------------------------- Ionic step 1494 -------------------------------------------
RANDOM_SEED = 569612804 959790 0
--------------------------------------- Ionic step 1495 -------------------------------------------
RANDOM_SEED = 569612804 960432 0
--------------------------------------- Ionic step 1496 -------------------------------------------
RANDOM_SEED = 569612804 961074 0
--------------------------------------- Ionic step 1497 -------------------------------------------
RANDOM_SEED = 569612804 961716 0
--------------------------------------- Ionic step 1498 -------------------------------------------
RANDOM_SEED = 569612804 962358 0
--------------------------------------- Ionic step 1499 -------------------------------------------
RANDOM_SEED = 569612804 963000 0
--------------------------------------- Ionic step 1500 -------------------------------------------
RANDOM_SEED = 569612804 963642 0
--------------------------------------- Ionic step 1501 -------------------------------------------
RANDOM_SEED = 569612804 964284 0
--------------------------------------- Ionic step 1502 -------------------------------------------
RANDOM_SEED = 569612804 964926 0
--------------------------------------- Ionic step 1503 -------------------------------------------
RANDOM_SEED = 569612804 965568 0
--------------------------------------- Ionic step 1504 -------------------------------------------
RANDOM_SEED = 569612804 966210 0
--------------------------------------- Ionic step 1505 -------------------------------------------
RANDOM_SEED = 569612804 966852 0
--------------------------------------- Ionic step 1506 -------------------------------------------
RANDOM_SEED = 569612804 967494 0
--------------------------------------- Ionic step 1507 -------------------------------------------
RANDOM_SEED = 569612804 968136 0
--------------------------------------- Ionic step 1508 -------------------------------------------
RANDOM_SEED = 569612804 968778 0
--------------------------------------- Ionic step 1509 -------------------------------------------
RANDOM_SEED = 569612804 969420 0
--------------------------------------- Ionic step 1510 -------------------------------------------
RANDOM_SEED = 569612804 970062 0
--------------------------------------- Ionic step 1511 -------------------------------------------
RANDOM_SEED = 569612804 970704 0
--------------------------------------- Ionic step 1512 -------------------------------------------
RANDOM_SEED = 569612804 971346 0
--------------------------------------- Ionic step 1513 -------------------------------------------
RANDOM_SEED = 569612804 971988 0
--------------------------------------- Ionic step 1514 -------------------------------------------
RANDOM_SEED = 569612804 972630 0
--------------------------------------- Ionic step 1515 -------------------------------------------
RANDOM_SEED = 569612804 973272 0
--------------------------------------- Ionic step 1516 -------------------------------------------
RANDOM_SEED = 569612804 973914 0
--------------------------------------- Ionic step 1517 -------------------------------------------
RANDOM_SEED = 569612804 974556 0
--------------------------------------- Ionic step 1518 -------------------------------------------
RANDOM_SEED = 569612804 975198 0
--------------------------------------- Ionic step 1519 -------------------------------------------
RANDOM_SEED = 569612804 975840 0
--------------------------------------- Ionic step 1520 -------------------------------------------
RANDOM_SEED = 569612804 976482 0
--------------------------------------- Ionic step 1521 -------------------------------------------
RANDOM_SEED = 569612804 977124 0
--------------------------------------- Ionic step 1522 -------------------------------------------
RANDOM_SEED = 569612804 977766 0
--------------------------------------- Ionic step 1523 -------------------------------------------
RANDOM_SEED = 569612804 978408 0
--------------------------------------- Ionic step 1524 -------------------------------------------
RANDOM_SEED = 569612804 979050 0
--------------------------------------- Ionic step 1525 -------------------------------------------
RANDOM_SEED = 569612804 979692 0
--------------------------------------- Ionic step 1526 -------------------------------------------
RANDOM_SEED = 569612804 980334 0
--------------------------------------- Ionic step 1527 -------------------------------------------
RANDOM_SEED = 569612804 980976 0
--------------------------------------- Ionic step 1528 -------------------------------------------
RANDOM_SEED = 569612804 981618 0
--------------------------------------- Ionic step 1529 -------------------------------------------
RANDOM_SEED = 569612804 982260 0
--------------------------------------- Ionic step 1530 -------------------------------------------
RANDOM_SEED = 569612804 982902 0
--------------------------------------- Ionic step 1531 -------------------------------------------
RANDOM_SEED = 569612804 983544 0
--------------------------------------- Ionic step 1532 -------------------------------------------
RANDOM_SEED = 569612804 984186 0
--------------------------------------- Ionic step 1533 -------------------------------------------
RANDOM_SEED = 569612804 984828 0
--------------------------------------- Ionic step 1534 -------------------------------------------
RANDOM_SEED = 569612804 985470 0
--------------------------------------- Ionic step 1535 -------------------------------------------
RANDOM_SEED = 569612804 986112 0
--------------------------------------- Ionic step 1536 -------------------------------------------
RANDOM_SEED = 569612804 986754 0
--------------------------------------- Ionic step 1537 -------------------------------------------
RANDOM_SEED = 569612804 987396 0
--------------------------------------- Ionic step 1538 -------------------------------------------
RANDOM_SEED = 569612804 988038 0
--------------------------------------- Ionic step 1539 -------------------------------------------
RANDOM_SEED = 569612804 988680 0
--------------------------------------- Ionic step 1540 -------------------------------------------
RANDOM_SEED = 569612804 989322 0
--------------------------------------- Ionic step 1541 -------------------------------------------
RANDOM_SEED = 569612804 989964 0
--------------------------------------- Ionic step 1542 -------------------------------------------
RANDOM_SEED = 569612804 990606 0
--------------------------------------- Ionic step 1543 -------------------------------------------
RANDOM_SEED = 569612804 991248 0
--------------------------------------- Ionic step 1544 -------------------------------------------
RANDOM_SEED = 569612804 991890 0
--------------------------------------- Ionic step 1545 -------------------------------------------
RANDOM_SEED = 569612804 992532 0
--------------------------------------- Ionic step 1546 -------------------------------------------
RANDOM_SEED = 569612804 993174 0
--------------------------------------- Ionic step 1547 -------------------------------------------
RANDOM_SEED = 569612804 993816 0
--------------------------------------- Ionic step 1548 -------------------------------------------
--------------------------------------------
Iteration 1548( 1) number of electron 519.9999968 magnetization
--------------------------------------------
Iteration 1548( 2) number of electron 519.9999968 magnetization
--------------------------------------------
Iteration 1548( 3) number of electron 519.9999968 magnetization
--------------------------------------------
Iteration 1548( 4) number of electron 519.9999937 magnetization
--------------------------------------------
Iteration 1548( 5) number of electron 519.9999936 magnetization
--------------------------------------------
Iteration 1548( 6) number of electron 519.9999937 magnetization
--------------------------------------------
Iteration 1548( 7) number of electron 519.9999938 magnetization
--------------------------------------------
Iteration 1548( 8) number of electron 519.9999938 magnetization
--------------------------------------------
Iteration 1548( 9) number of electron 519.9999937 magnetization
--------------------------------------------
Iteration 1548( 10) number of electron 519.9999937 magnetization
--------------------------------------------
Iteration 1548( 11) number of electron 519.9999937 magnetization
--------------------------------------------
Iteration 1548( 12) number of electron 519.9999937 magnetization
--------------------------------------------
Iteration 1548( 13) number of electron 519.9999937 magnetization
--------------------------------------------
Iteration 1548( 14) number of electron 519.9999937 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -0.9133932 1.4301164 3.0922429 0.2363317 -5.9832208 4.2522629
in kB -1.7163848 2.6873750 5.8107273 0.4440981 -11.2432515 7.9905561
external PRESSURE = 2.2605725 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.08 kB
total pressure = 8.34 kB
Total+kin. 3.592 9.438 11.997 0.006 -11.200 7.249
energy-cutoff : 400.00
volume of cell : 852.62
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.83197 3.89885 0.16132 0.103683 -0.051530 -0.407384
1.56221 1.62475 1.50483 -1.556105 0.661274 0.840584
3.56241 3.84652 2.83881 -0.280968 -3.645980 0.166687
1.61688 1.75152 4.17318 -1.785636 -0.389713 0.807089
3.98624 3.99765 5.43983 1.061114 -0.280544 0.528808
1.55346 1.85343 6.79343 -0.577053 0.391702 1.373015
3.75371 3.83838 8.13976 0.248803 0.481071 1.056032
1.54817 1.74066 9.47261 -0.968898 0.769659 -1.285982
4.51246 8.62087 0.08736 0.819773 -1.811373 -1.171725
1.84818 6.04404 1.52181 0.148762 0.234020 -0.424407
4.04129 8.13381 2.81206 -0.981866 -2.301419 -0.592352
1.84615 6.03413 4.16396 0.588412 1.577146 -0.077406
4.64320 8.63398 5.46914 -0.229832 0.211790 0.201041
2.01238 6.18554 6.72158 -0.862299 0.480344 1.312619
3.98475 8.17363 8.06194 0.693850 -0.352400 2.081228
1.81761 6.09494 9.64072 0.572605 -0.615950 -0.652175
8.65558 4.35598 0.20409 0.671843 1.746659 -1.234346
5.82011 1.80348 1.40965 -0.848312 0.944597 -2.523255
8.23804 3.94978 2.85781 -0.405222 0.829377 -0.519097
6.17822 1.94941 4.06184 -1.422694 0.983385 1.098355
8.73563 4.60388 5.43779 -0.091366 -1.763285 1.220226
6.00455 1.77534 6.60473 0.003243 1.712920 2.871783
8.11219 3.99815 8.08264 0.568853 -0.089645 0.021746
6.08418 2.00882 9.43237 -0.158956 -0.708434 -0.544502
9.20002 8.90310 0.06607 -0.148414 -0.400170 0.051888
6.02122 5.90742 1.19330 0.384745 0.556976 -0.230674
9.07150 8.84500 2.83044 1.484523 -2.336550 1.679394
6.65048 6.67959 3.91540 1.389603 0.486668 0.328619
9.28219 9.00143 5.51358 0.949704 -0.573994 0.284605
6.15812 6.07924 6.42912 -0.563877 -1.230324 1.980656
8.91601 8.59006 8.09376 -0.809115 -0.305104 0.589444
6.76379 6.55513 9.13966 -0.907342 -0.393504 -0.126072
0.65361 0.92495 5.60965 0.491120 -0.417510 -0.770959
2.77910 4.48035 1.46790 0.473415 0.645749 -0.231037
4.57495 2.95729 1.47595 -1.686816 -0.678582 0.338162
2.27039 2.33028 0.12553 0.737719 1.081785 1.360241
0.73128 0.95175 2.95567 0.472824 -0.416226 -1.615747
2.85912 4.56856 4.25445 -0.055365 1.314231 -0.606562
4.48269 2.87184 4.21018 0.928560 0.368527 -0.280842
2.38257 2.50374 2.85789 0.411588 -0.086642 -1.204594
0.55675 0.84372 0.13507 -0.305885 -0.124067 1.032109
3.05150 4.74929 6.71339 -0.091814 0.967860 0.537175
4.55209 3.03613 6.82900 1.263795 -1.016798 -1.262545
2.28603 2.58098 5.46709 0.479062 -0.716011 0.260255
0.74664 1.25070 8.11154 1.116705 1.216175 0.668602
2.83225 4.60319 9.56151 -0.219763 -0.020192 1.005491
4.52834 2.90539 9.51827 0.294942 0.357169 -0.431127
2.36211 2.79354 8.04043 0.806265 -0.510720 1.528528
0.95823 5.27588 5.53983 0.145566 0.845685 -1.123598
2.69833 0.25324 1.50400 0.552643 0.432111 0.164925
4.99474 7.41176 1.34391 -1.119591 2.514976 0.589116
2.73511 6.63015 0.17436 -0.679187 1.018117 0.633844
0.98821 5.39803 2.83168 0.104084 0.795076 0.325087
2.69316 0.32453 4.22670 1.998793 -0.730243 -0.466371
5.10386 7.57229 4.02812 -0.301715 2.098446 1.421596
2.86047 6.88287 2.85318 0.081468 -0.298560 -0.436729
0.84388 5.17424 0.23085 -1.081216 0.412567 0.473131
2.86989 0.46871 6.86396 0.138206 -0.207041 -0.642774
5.00706 7.51051 6.79870 -0.235107 0.739500 -2.074583
2.74704 6.91228 5.42285 -0.387865 -0.790126 -0.227722
1.07568 5.45195 8.13338 1.081476 -1.403489 -0.901249
2.72165 0.39620 9.49531 -0.621826 -0.000793 -0.849775
5.06594 7.68731 9.32499 0.245289 -0.128671 0.419996
2.76577 7.04675 8.17014 -0.426699 -0.906241 -0.851938
5.18307 0.81956 5.47305 -0.914609 -1.020752 -0.310478
7.50162 4.84579 1.35945 0.647808 0.040034 0.019728
9.25609 3.47444 1.53819 0.412907 -1.789017 0.511696
6.57333 2.67758 0.18297 1.317588 -1.321265 -0.321639
5.40970 0.99559 2.80006 0.510206 -0.128760 0.572398
7.86811 5.24017 4.07921 -0.129428 -0.984420 -0.537390
9.21850 3.35431 4.18393 -0.975978 1.648875 0.159710
6.89771 2.90699 2.83884 -0.224958 -0.458814 0.054863
4.96210 0.81581 0.06448 0.166082 0.647165 1.124018
7.62798 5.01894 6.74816 1.129097 0.176094 -3.170966
9.28622 3.53823 6.84482 -0.968378 0.889494 -0.793923
6.71488 2.70508 5.42968 -0.250741 0.607601 0.369016
5.50938 0.93781 8.14719 -1.569219 1.844372 -1.607534
7.93861 5.27398 9.22137 -0.441872 -0.927422 1.552078
9.15138 3.44372 9.56345 -0.161142 -0.533542 -0.639743
6.79673 2.98557 8.02381 -0.220009 -1.290089 1.947372
5.30364 5.17724 5.35401 -0.739096 -0.230996 0.607767
7.72727 8.83893 0.93851 1.026589 2.539583 -0.017622
0.82659 7.70389 1.49350 0.141738 -0.851606 0.864485
6.88204 6.77840 0.05331 0.041101 -0.026193 0.450808
5.95556 5.84943 2.79339 -0.062462 -1.228490 -1.261355
7.53004 0.79828 4.31549 -0.710604 0.420730 -0.960929
0.77214 7.61855 4.11774 0.320328 -0.515227 1.283019
7.51008 7.84737 3.05533 0.518572 -0.012861 -0.627431
5.04489 5.04635 0.30465 -0.668630 -0.627397 -1.153396
7.47661 0.77800 6.80893 0.130864 -0.939327 -0.688600
9.57378 7.69703 6.64066 -0.320981 0.490649 -1.293402
7.01599 7.07487 5.45579 0.307964 0.177180 0.376022
5.97912 5.71649 8.01136 -0.575182 0.964404 -0.025894
7.56135 0.81242 9.40173 -0.440071 1.042190 0.708548
9.56656 7.68270 9.73556 0.136804 -0.744662 -0.532207
7.41489 7.74265 8.25364 1.472774 0.150440 -1.038180
7.12438 8.21985 0.51801 -0.788699 -1.178528 -0.817985
1.37864 4.47676 7.96587 -0.560376 0.894362 0.768117
7.88237 1.09184 2.17774 -0.730298 1.890612 -1.189963
1.20870 8.58215 8.18455 0.066386 -0.872933 0.200364
4.59129 4.65824 2.91167 2.116079 2.122641 -0.109292
4.55599 4.95233 8.59180 -0.065100 -0.688065 -1.191061
6.97749 8.78878 2.84464 -0.841088 -1.509140 0.333716
6.65459 8.79588 8.04115 0.184265 0.166027 0.903200
-----------------------------------------------------------------------------------
total drift: -0.009539 0.006679 0.002487
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.7838920185 eV
energy without entropy= -740.7959480030 energy(sigma->0) = -740.78791068
d Force = 0.1128525E+00[-0.108E+02, 0.111E+02] d Energy = 0.4208034E-01 0.708E-01
d Force = 0.7475270E+02[-0.531E+01, 0.155E+03] d Ewald = 0.9842811E+02-0.237E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 994458 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 1549 -------------------------------------------
RANDOM_SEED = 569612804 995100 0
--------------------------------------- Ionic step 1550 -------------------------------------------
RANDOM_SEED = 569612804 995742 0
--------------------------------------- Ionic step 1551 -------------------------------------------
RANDOM_SEED = 569612804 996384 0
--------------------------------------- Ionic step 1552 -------------------------------------------
RANDOM_SEED = 569612804 997026 0
--------------------------------------- Ionic step 1553 -------------------------------------------
RANDOM_SEED = 569612804 997668 0
--------------------------------------- Ionic step 1554 -------------------------------------------
RANDOM_SEED = 569612804 998310 0
--------------------------------------- Ionic step 1555 -------------------------------------------
RANDOM_SEED = 569612804 998952 0
--------------------------------------- Ionic step 1556 -------------------------------------------
RANDOM_SEED = 569612804 999594 0
--------------------------------------- Ionic step 1557 -------------------------------------------
RANDOM_SEED = 569612804 236 1
--------------------------------------- Ionic step 1558 -------------------------------------------
RANDOM_SEED = 569612804 878 1
--------------------------------------- Ionic step 1559 -------------------------------------------
RANDOM_SEED = 569612804 1520 1
--------------------------------------- Ionic step 1560 -------------------------------------------
RANDOM_SEED = 569612804 2162 1
--------------------------------------- Ionic step 1561 -------------------------------------------
RANDOM_SEED = 569612804 2804 1
--------------------------------------- Ionic step 1562 -------------------------------------------
RANDOM_SEED = 569612804 3446 1
--------------------------------------- Ionic step 1563 -------------------------------------------
RANDOM_SEED = 569612804 4088 1
--------------------------------------- Ionic step 1564 -------------------------------------------
RANDOM_SEED = 569612804 4730 1
--------------------------------------- Ionic step 1565 -------------------------------------------
RANDOM_SEED = 569612804 5372 1
--------------------------------------- Ionic step 1566 -------------------------------------------
RANDOM_SEED = 569612804 6014 1
--------------------------------------- Ionic step 1567 -------------------------------------------
RANDOM_SEED = 569612804 6656 1
--------------------------------------- Ionic step 1568 -------------------------------------------
RANDOM_SEED = 569612804 7298 1
--------------------------------------- Ionic step 1569 -------------------------------------------
RANDOM_SEED = 569612804 7940 1
--------------------------------------- Ionic step 1570 -------------------------------------------
RANDOM_SEED = 569612804 8582 1
--------------------------------------- Ionic step 1571 -------------------------------------------
RANDOM_SEED = 569612804 9224 1
--------------------------------------- Ionic step 1572 -------------------------------------------
RANDOM_SEED = 569612804 9866 1
--------------------------------------- Ionic step 1573 -------------------------------------------
RANDOM_SEED = 569612804 10508 1
--------------------------------------- Ionic step 1574 -------------------------------------------
RANDOM_SEED = 569612804 11150 1
--------------------------------------- Ionic step 1575 -------------------------------------------
RANDOM_SEED = 569612804 11792 1
--------------------------------------- Ionic step 1576 -------------------------------------------
RANDOM_SEED = 569612804 12434 1
--------------------------------------- Ionic step 1577 -------------------------------------------
RANDOM_SEED = 569612804 13076 1
--------------------------------------- Ionic step 1578 -------------------------------------------
RANDOM_SEED = 569612804 13718 1
--------------------------------------- Ionic step 1579 -------------------------------------------
RANDOM_SEED = 569612804 14360 1
--------------------------------------- Ionic step 1580 -------------------------------------------
RANDOM_SEED = 569612804 15002 1
--------------------------------------- Ionic step 1581 -------------------------------------------
--------------------------------------------
Iteration 1581( 1) number of electron 519.9999937 magnetization
--------------------------------------------
Iteration 1581( 2) number of electron 519.9999937 magnetization
--------------------------------------------
Iteration 1581( 3) number of electron 519.9999937 magnetization
--------------------------------------------
Iteration 1581( 4) number of electron 520.0000318 magnetization
--------------------------------------------
Iteration 1581( 5) number of electron 520.0000317 magnetization
--------------------------------------------
Iteration 1581( 6) number of electron 520.0000317 magnetization
--------------------------------------------
Iteration 1581( 7) number of electron 520.0000317 magnetization
--------------------------------------------
Iteration 1581( 8) number of electron 520.0000317 magnetization
--------------------------------------------
Iteration 1581( 9) number of electron 520.0000317 magnetization
--------------------------------------------
Iteration 1581( 10) number of electron 520.0000317 magnetization
--------------------------------------------
Iteration 1581( 11) number of electron 520.0000317 magnetization
--------------------------------------------
Iteration 1581( 12) number of electron 520.0000317 magnetization
--------------------------------------------
Iteration 1581( 13) number of electron 520.0000317 magnetization
--------------------------------------------
Iteration 1581( 14) number of electron 520.0000317 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -17.2217777 -7.1203049 -12.5434194 5.3350930 -5.1450227 8.5121641
in kB -32.2838667 -13.3476913 -23.5138372 10.0011412 -9.6448362 15.9568643
external PRESSURE = -23.0484651 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.14 kB
total pressure = -15.91 kB
Total+kin. -26.007 -5.547 -16.183 9.667 -11.070 15.098
energy-cutoff : 400.00
volume of cell : 854.68
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78459 3.88517 0.12528 -0.488424 -1.454221 1.635551
1.56454 1.66427 1.51385 -0.587584 0.467315 1.014107
3.66370 3.64923 2.78643 -1.103088 0.225389 0.167364
1.50350 1.66427 4.19439 0.811280 0.778227 -0.432938
4.00168 3.96609 5.43712 -0.867311 1.464458 1.845855
1.55914 1.87963 6.85484 0.741367 -0.387308 -1.201193
3.82918 3.80069 8.21539 -0.877339 0.330157 -2.056288
1.45921 1.90293 9.51086 1.463353 -0.282970 -0.335383
4.37748 8.58883 0.01001 0.713567 -1.058039 -0.975391
1.89037 6.13336 1.50460 -0.470156 -1.279171 1.472947
4.13629 7.99252 2.76225 0.316009 2.024587 -0.144817
1.90188 6.05096 4.13691 -0.380546 -0.714182 1.214754
4.64958 8.68395 5.38940 -0.151184 -0.379325 0.069455
1.90970 6.19590 6.74536 -0.851872 -2.523329 0.694204
4.01858 8.15635 7.99299 0.003026 -1.009689 1.691399
1.91537 6.09713 9.67697 -0.751665 0.176107 -1.928351
8.66446 4.50292 0.07696 -0.286712 -1.422236 0.399105
5.70844 1.59231 1.23716 0.428301 1.521598 0.465608
8.12498 3.92610 2.72457 0.451054 -1.509740 -1.424546
6.05376 1.92933 4.08311 1.261155 0.704083 0.063181
8.65959 4.37330 5.34669 0.494359 1.163861 -0.924074
5.98473 1.86651 6.70601 2.251073 0.329513 -0.622929
8.14841 3.94322 8.02791 -1.336332 0.106909 -0.123902
6.10403 1.89675 9.51669 -0.272855 0.516396 -1.264097
9.21965 8.84406 0.06857 -1.378213 -1.115592 -0.618734
5.95972 5.83410 1.17839 -0.276490 0.321535 -1.761016
9.14380 8.69517 2.85202 -0.694478 2.097478 0.159068
6.76392 6.61817 3.81773 -0.946751 -1.279305 1.334624
9.28093 8.86467 5.52745 -0.679954 2.065274 -0.517953
6.18537 6.04609 6.44310 -0.682715 0.036784 0.086717
8.87354 8.53580 8.14266 1.979182 0.864986 -0.457014
6.67943 6.55731 9.23212 -0.512822 0.166930 -0.492846
0.71954 0.87689 5.57375 -0.942796 -0.531810 0.104409
2.88240 4.61702 1.43940 0.050735 -0.469047 0.693064
4.42581 2.69791 1.42291 -0.835409 1.455235 -0.665902
2.29125 2.45723 0.15994 -0.950696 -0.838361 -0.721111
0.82127 0.82943 2.87556 0.079896 0.452070 0.343891
2.93371 4.58461 4.18824 0.295760 0.710495 -0.812577
4.54881 2.93108 4.24745 1.037214 -2.242266 -1.037640
2.41622 2.51831 2.78759 -1.714435 -1.083362 0.702799
0.50432 0.86168 0.25659 1.283746 1.219400 -0.708921
2.95807 4.60877 6.71886 -0.189874 0.598801 0.450050
4.65888 2.92364 6.78175 -1.019223 0.649173 0.480087
2.35556 2.45827 5.45234 -0.374106 0.024021 0.539799
0.74711 1.34529 8.14757 -1.517032 -0.059627 1.120633
2.86484 4.61332 9.60462 -0.021493 1.049439 -0.403274
4.62535 3.04134 9.58242 0.132034 -0.679299 -1.187302
2.42235 2.71609 8.13479 1.441794 0.645025 0.980809
0.84302 5.30199 5.43610 -0.144477 -0.756922 -0.265814
2.80015 0.32785 1.54794 -0.348386 0.217207 -1.729393
4.98469 7.45257 1.33389 -0.519162 0.678367 0.259183
2.66539 6.81610 0.18540 0.345644 0.420170 -0.909942
0.96617 5.55991 2.80143 1.025901 -0.221962 0.362611
2.87286 0.38225 4.08576 0.147118 -0.657206 1.109625
5.15120 7.54875 4.07765 0.814358 0.259130 -0.624235
2.91894 6.93416 2.81365 -1.456614 -1.561793 0.146355
0.85066 5.24803 0.24005 0.816559 1.479881 -0.588157
2.75184 0.37301 6.84112 0.288929 0.960894 -0.729552
5.06733 7.58688 6.66920 -0.366938 -0.032988 -0.128659
2.71487 6.79585 5.49316 0.848247 0.781359 -1.995454
0.95361 5.40822 8.11618 1.966553 -2.460963 0.561880
2.65556 0.42327 9.44114 -0.160197 -0.303951 0.856955
5.02668 7.62463 9.31781 0.008521 0.536379 0.847214
2.78820 6.94015 8.16117 -0.130329 -0.483808 -0.227458
5.17888 0.83395 5.48232 0.637303 0.791159 -0.471698
7.58866 4.98447 1.30491 -0.282270 -0.902033 -0.230373
9.20048 3.41164 1.43014 0.012622 -0.407755 -0.345457
6.62293 2.59683 0.21554 -0.267810 -1.591182 -1.253394
5.40607 0.87409 2.71113 0.531874 0.099283 1.388147
7.78041 5.01299 3.93792 -0.486551 1.843166 1.275035
9.21829 3.32119 4.01521 0.145288 -0.355894 0.780479
6.86576 2.81942 2.73024 -0.629163 -0.489696 1.205382
4.93487 0.89668 10.60718 0.274932 -0.329918 0.989954
7.59144 4.97963 6.63113 1.042872 -1.210635 0.775393
9.22330 3.45661 6.69794 0.091067 0.099523 0.544296
6.82624 2.84017 5.39780 -1.654034 -2.279987 0.433846
5.44256 0.91487 8.06260 -0.610603 -0.220205 1.998233
7.71590 5.07929 9.36766 -0.255690 0.404952 0.506298
9.30997 3.60034 9.45448 -0.554218 -1.437279 -0.193812
6.85264 2.78176 8.09009 0.860995 1.771919 1.048763
5.20523 5.17648 5.49986 -0.326659 -0.515907 -0.229104
7.64893 8.93121 0.81440 0.370847 -0.393999 -0.683671
0.75272 7.59457 1.56123 0.230391 0.123250 -1.526620
6.74346 6.81389 0.10228 1.499140 0.064773 -1.495916
5.94544 5.72993 2.71761 -0.505110 0.754815 2.547511
7.44685 0.64545 4.38648 -0.606267 0.332979 -1.314484
0.78858 7.60321 4.22019 1.127993 -1.086827 0.233604
7.55603 7.61209 2.76192 1.293861 0.894414 0.464948
4.89784 5.06806 0.25041 2.363146 0.581620 -0.243121
7.47787 0.74084 6.88388 0.604375 -0.992096 -1.532954
9.58294 7.65011 6.58514 -0.318628 -0.538906 0.213875
7.10692 6.92916 5.40503 0.321418 0.630421 -1.255392
5.92785 5.87358 8.02293 0.037838 -0.759247 -0.437002
7.53133 0.82075 9.45174 0.410167 -0.500714 0.263331
9.55616 7.64087 9.61009 -0.153660 -0.004655 2.327225
7.47343 7.58345 8.20420 0.522822 1.166951 0.605343
7.16220 8.02000 0.63603 0.206251 0.585601 -0.458877
1.28772 4.38010 8.05246 -0.331519 2.616763 0.129891
7.91112 1.06606 2.19364 -0.160605 -0.683916 0.303574
1.28095 8.46807 8.19060 -1.142672 0.059785 0.128704
4.78939 4.37432 2.86529 1.240400 1.567552 -0.684922
4.68728 4.92408 8.11787 -0.732427 -0.837477 0.559676
7.09121 8.55428 2.57727 -1.233762 -0.481251 0.633383
6.71769 8.76063 8.17657 -0.781017 0.927589 -0.880772
-----------------------------------------------------------------------------------
total drift: 0.002011 -0.002899 -0.024237
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.1471980308 eV
energy without entropy= -741.1589201892 energy(sigma->0) = -741.15110542
d Force = 0.3550827E+00[-0.115E+02, 0.122E+02] d Energy = 0.3633060E+00-0.822E-02
d Force = 0.4763921E+02[-0.141E+02, 0.109E+03] d Ewald = 0.4476492E+02 0.287E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 15644 1
maximum distance moved by ions : 0.95E-02
--------------------------------------- Ionic step 1582 -------------------------------------------
RANDOM_SEED = 569612804 16286 1
--------------------------------------- Ionic step 1583 -------------------------------------------
RANDOM_SEED = 569612804 16928 1
--------------------------------------- Ionic step 1584 -------------------------------------------
RANDOM_SEED = 569612804 17570 1
--------------------------------------- Ionic step 1585 -------------------------------------------
RANDOM_SEED = 569612804 18212 1
--------------------------------------- Ionic step 1586 -------------------------------------------
RANDOM_SEED = 569612804 18854 1
--------------------------------------- Ionic step 1587 -------------------------------------------
RANDOM_SEED = 569612804 19496 1
--------------------------------------- Ionic step 1588 -------------------------------------------
RANDOM_SEED = 569612804 20138 1
--------------------------------------- Ionic step 1589 -------------------------------------------
RANDOM_SEED = 569612804 20780 1
--------------------------------------- Ionic step 1590 -------------------------------------------
RANDOM_SEED = 569612804 21422 1
--------------------------------------- Ionic step 1591 -------------------------------------------
RANDOM_SEED = 569612804 22064 1
--------------------------------------- Ionic step 1592 -------------------------------------------
RANDOM_SEED = 569612804 22706 1
--------------------------------------- Ionic step 1593 -------------------------------------------
RANDOM_SEED = 569612804 23348 1
--------------------------------------- Ionic step 1594 -------------------------------------------
RANDOM_SEED = 569612804 23990 1
--------------------------------------- Ionic step 1595 -------------------------------------------
RANDOM_SEED = 569612804 24632 1
--------------------------------------- Ionic step 1596 -------------------------------------------
RANDOM_SEED = 569612804 25274 1
--------------------------------------- Ionic step 1597 -------------------------------------------
RANDOM_SEED = 569612804 25916 1
--------------------------------------- Ionic step 1598 -------------------------------------------
RANDOM_SEED = 569612804 26558 1
--------------------------------------- Ionic step 1599 -------------------------------------------
RANDOM_SEED = 569612804 27200 1
--------------------------------------- Ionic step 1600 -------------------------------------------
RANDOM_SEED = 569612804 27842 1
--------------------------------------- Ionic step 1601 -------------------------------------------
RANDOM_SEED = 569612804 28484 1
--------------------------------------- Ionic step 1602 -------------------------------------------
RANDOM_SEED = 569612804 29126 1
--------------------------------------- Ionic step 1603 -------------------------------------------
RANDOM_SEED = 569612804 29768 1
--------------------------------------- Ionic step 1604 -------------------------------------------
--------------------------------------------
Iteration 1604( 1) number of electron 520.0000317 magnetization
--------------------------------------------
Iteration 1604( 2) number of electron 520.0000317 magnetization
--------------------------------------------
Iteration 1604( 3) number of electron 520.0000317 magnetization
--------------------------------------------
Iteration 1604( 4) number of electron 520.0000298 magnetization
--------------------------------------------
Iteration 1604( 5) number of electron 520.0000294 magnetization
--------------------------------------------
Iteration 1604( 6) number of electron 520.0000292 magnetization
--------------------------------------------
Iteration 1604( 7) number of electron 520.0000293 magnetization
--------------------------------------------
Iteration 1604( 8) number of electron 520.0000293 magnetization
--------------------------------------------
Iteration 1604( 9) number of electron 520.0000293 magnetization
--------------------------------------------
Iteration 1604( 10) number of electron 520.0000293 magnetization
--------------------------------------------
Iteration 1604( 11) number of electron 520.0000293 magnetization
--------------------------------------------
Iteration 1604( 12) number of electron 520.0000293 magnetization
--------------------------------------------
Iteration 1604( 13) number of electron 520.0000293 magnetization
--------------------------------------------
Iteration 1604( 14) number of electron 520.0000293 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 3.3130571 17.8556749 -20.1019459 14.3422479 6.9650019 15.9858698
in kB 6.2204312 33.5249273 -37.7424139 26.9282915 13.0771413 30.0142741
external PRESSURE = 0.6676482 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.71 kB
total pressure = 7.38 kB
Total+kin. 12.921 40.256 -31.042 28.029 13.379 30.145
energy-cutoff : 400.00
volume of cell : 853.33
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79658 3.92342 0.11217 0.198796 -0.771673 1.810681
1.51281 1.74083 1.48813 -0.492863 -0.575043 0.176587
3.66687 3.74023 2.85122 -1.466537 -0.531042 -1.654642
1.55368 1.60500 4.20813 -0.171847 1.809765 -1.216299
3.85773 3.91342 5.51401 0.070361 -0.457005 -0.856815
1.47455 1.83865 6.88733 1.595121 0.674715 -0.016122
3.71391 3.78269 8.26000 0.746243 -1.382710 -1.148757
1.54731 1.81670 9.57946 -0.593526 -0.833576 -3.276298
4.36108 8.41249 -0.03701 -0.478508 -0.317031 0.604909
1.80650 6.12426 1.56071 1.370971 -0.142758 -1.014345
4.01975 8.06132 2.68800 0.542223 -1.008499 0.380593
1.83344 6.06349 4.20748 0.756228 -0.185103 -1.131200
4.61728 8.63648 5.37830 0.761817 -0.139710 -0.644114
1.83910 6.04179 6.81049 0.085868 1.163112 -0.680124
3.91732 8.14121 8.02091 0.210660 -1.643323 1.456481
1.87793 6.12765 9.70045 -0.340473 0.889447 -0.113179
8.65364 4.36182 0.04904 -0.135081 1.135915 -0.418514
5.57342 1.63364 1.22312 -0.380205 -0.567009 1.857562
8.07038 3.87460 2.70137 -0.937699 -0.579798 0.794946
6.09333 1.88956 4.18115 -1.154006 -0.219344 -2.328929
8.66230 4.43601 5.31963 -0.075188 -0.681334 -0.431456
5.96506 1.87540 6.78371 0.132560 0.266439 -1.474866
8.12751 3.93585 8.09006 0.093224 0.750307 -2.017828
6.14825 1.98867 9.48107 -0.593502 -0.488746 0.178611
9.24318 8.86375 -0.02963 -1.150245 -0.427338 0.007883
6.00519 5.91443 1.14302 -0.939715 -1.153170 -0.616522
9.16595 8.82643 2.75593 0.665979 0.118118 0.653222
6.69965 6.55205 3.80401 0.999728 1.448697 1.470830
9.27943 8.90975 5.42928 -1.236334 -0.766493 1.561527
6.13090 5.98211 6.37984 -0.693687 -0.048432 -0.982010
8.87313 8.59425 8.10570 0.049438 -0.031431 -0.319932
6.72117 6.55996 9.14657 -0.696241 -0.470461 2.295344
0.65190 0.97014 5.59057 -0.167846 -1.190730 0.239463
2.76804 4.59672 1.42124 0.799735 -0.052741 -0.458208
4.29972 2.73772 1.36602 0.192172 1.315338 0.375371
2.24704 2.42000 0.07747 0.785102 1.077593 1.453491
0.75096 0.86254 2.89892 -0.025010 0.287075 0.284560
2.88841 4.59892 4.13063 -0.261537 0.655066 1.375663
4.45988 2.95113 4.13372 1.224865 -1.285385 1.600629
2.24711 2.53088 2.76491 1.465902 -0.076929 1.932946
0.51873 1.01872 0.15392 -0.641356 -1.397033 0.458795
2.89690 4.56467 6.82066 -0.873221 0.869647 0.352323
4.48466 2.82552 6.85964 0.556112 1.001710 -0.676667
2.28912 2.49077 5.44867 0.548915 -0.086117 0.941700
0.78274 1.23327 8.22144 -1.254926 0.297786 -0.186143
2.86741 4.62541 9.60356 -0.010513 1.013467 0.430443
4.56618 2.96008 9.61591 0.544205 -0.373005 -0.714589
2.47013 2.59671 8.21797 0.119250 0.837630 0.428617
0.91460 5.21677 5.47209 -0.772427 0.402287 0.181903
2.64978 0.26446 1.46078 0.217387 0.223755 0.185241
4.94674 7.40033 1.32212 -0.412544 0.697159 -0.866156
2.68368 6.86106 0.14627 0.004319 -1.044064 -0.477420
0.93302 5.60703 2.84599 -0.834274 -1.105167 0.689779
2.69703 0.23517 4.16722 0.369735 0.743996 0.677935
5.19964 7.63614 3.93651 -0.856973 1.277649 0.805639
2.84531 6.86145 2.83186 0.913602 0.411585 0.054922
0.78433 5.31892 0.22241 0.018451 -0.984982 -0.204203
2.77430 0.42576 6.91286 -0.013600 0.227945 -1.431146
4.95592 7.51176 6.58196 -0.284157 -0.129834 1.625209
2.64707 6.70554 5.52544 0.932928 0.913850 -0.153517
1.01548 5.35212 8.26773 -0.038114 -0.554520 -0.970856
2.57659 0.28543 9.51747 0.864081 -0.399784 0.132379
5.07431 7.56574 9.38856 -0.523675 -0.003201 -1.631029
2.70944 6.89658 8.20603 1.008439 -0.039889 -0.575561
5.09726 0.87792 5.49579 0.514347 -0.096269 -0.105868
7.52894 4.80688 1.30317 -0.577635 0.124943 0.220944
9.19170 3.38607 1.40687 0.111723 -0.989147 -0.393080
6.62424 2.40230 0.20388 -0.096289 1.128784 -0.366743
5.40639 0.97243 2.76866 -0.140161 -1.037004 -0.016328
7.71370 5.08518 3.97731 -0.404597 0.447953 -0.608049
9.08900 3.37335 4.04645 0.790455 -1.083538 0.005877
6.78891 2.76103 2.87163 1.523272 2.192157 -0.528768
4.76608 0.68995 0.04302 0.919918 0.643873 0.074015
7.60298 4.92272 6.54042 -0.175852 -0.346484 1.562686
9.24565 3.45582 6.70947 -0.636418 0.194062 0.836956
6.68825 2.70984 5.48423 -0.446490 0.148625 1.374227
5.45989 1.00981 8.19524 -1.276307 -0.883934 0.333417
7.65749 4.98812 9.39034 0.225156 1.148298 0.162892
9.23535 3.48317 9.30400 0.440836 -0.191128 3.198200
6.81185 2.92726 8.18240 -0.355166 -0.436362 -0.813646
5.05282 5.10988 5.51211 0.813509 0.001757 0.301844
7.72725 8.91924 0.72394 0.254712 0.583085 0.516949
0.93368 7.70749 1.49478 -1.332262 0.446475 -0.035961
6.93409 6.71139 0.05630 -0.217875 0.825419 -1.819828
5.79328 5.82439 2.75006 1.170120 -0.925841 -1.880119
7.47221 0.73129 4.32684 -0.502066 0.201992 -0.658729
0.83884 7.67165 4.18645 0.939660 -0.812577 0.792373
7.68458 7.62464 2.93518 0.092834 0.425927 -1.145263
5.12619 4.94520 0.12205 -0.003436 0.883909 0.998190
7.43258 0.69028 6.82384 0.249314 0.178625 -0.551171
9.54586 7.63785 6.64977 -0.477508 -0.353401 -2.382354
7.01625 6.94801 5.36817 -0.176692 -0.118939 0.315911
5.99004 5.79482 7.94467 -0.011163 0.439054 0.818382
7.56550 0.86655 9.39487 0.101530 0.462381 0.511717
9.44288 7.61483 9.72573 0.891975 -0.029811 -0.034530
7.46501 7.71340 8.27495 -0.918416 -0.649272 -0.153211
7.15375 8.20302 0.43997 -0.494676 -1.467548 -0.773905
1.46855 4.46914 8.14786 -0.612338 -0.142600 0.559493
7.81335 1.08822 2.08390 -0.099558 -0.108701 0.264938
1.25213 8.33701 8.24343 0.650647 0.403444 0.624992
4.64342 4.69241 2.64781 0.134507 -0.338942 -0.184820
4.70533 4.74342 8.18976 0.052396 0.334696 0.218319
7.22489 8.51776 2.73891 -1.841934 -0.509892 0.088912
6.51906 8.79942 8.18122 0.576770 0.930310 -0.104974
-----------------------------------------------------------------------------------
total drift: -0.004575 -0.009977 0.012625
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.7061729734 eV
energy without entropy= -741.7179103186 energy(sigma->0) = -741.71008542
d Force = 0.6783452E+00[-0.969E+01, 0.110E+02] d Energy = 0.5589749E+00 0.119E+00
d Force =-0.1218862E+03[-0.211E+03,-0.325E+02] d Ewald =-0.9859471E+02-0.233E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 30410 1
maximum distance moved by ions : 0.80E-02
--------------------------------------- Ionic step 1605 -------------------------------------------
RANDOM_SEED = 569612804 31052 1
--------------------------------------- Ionic step 1606 -------------------------------------------
RANDOM_SEED = 569612804 31694 1
--------------------------------------- Ionic step 1607 -------------------------------------------
RANDOM_SEED = 569612804 32336 1
--------------------------------------- Ionic step 1608 -------------------------------------------
RANDOM_SEED = 569612804 32978 1
--------------------------------------- Ionic step 1609 -------------------------------------------
RANDOM_SEED = 569612804 33620 1
--------------------------------------- Ionic step 1610 -------------------------------------------
RANDOM_SEED = 569612804 34262 1
--------------------------------------- Ionic step 1611 -------------------------------------------
RANDOM_SEED = 569612804 34904 1
--------------------------------------- Ionic step 1612 -------------------------------------------
RANDOM_SEED = 569612804 35546 1
--------------------------------------- Ionic step 1613 -------------------------------------------
RANDOM_SEED = 569612804 36188 1
--------------------------------------- Ionic step 1614 -------------------------------------------
RANDOM_SEED = 569612804 36830 1
--------------------------------------- Ionic step 1615 -------------------------------------------
RANDOM_SEED = 569612804 37472 1
--------------------------------------- Ionic step 1616 -------------------------------------------
RANDOM_SEED = 569612804 38114 1
--------------------------------------- Ionic step 1617 -------------------------------------------
RANDOM_SEED = 569612804 38756 1
--------------------------------------- Ionic step 1618 -------------------------------------------
RANDOM_SEED = 569612804 39398 1
--------------------------------------- Ionic step 1619 -------------------------------------------
RANDOM_SEED = 569612804 40040 1
--------------------------------------- Ionic step 1620 -------------------------------------------
RANDOM_SEED = 569612804 40682 1
--------------------------------------- Ionic step 1621 -------------------------------------------
RANDOM_SEED = 569612804 41324 1
--------------------------------------- Ionic step 1622 -------------------------------------------
RANDOM_SEED = 569612804 41966 1
--------------------------------------- Ionic step 1623 -------------------------------------------
RANDOM_SEED = 569612804 42608 1
--------------------------------------- Ionic step 1624 -------------------------------------------
RANDOM_SEED = 569612804 43250 1
--------------------------------------- Ionic step 1625 -------------------------------------------
RANDOM_SEED = 569612804 43892 1
--------------------------------------- Ionic step 1626 -------------------------------------------
RANDOM_SEED = 569612804 44534 1
--------------------------------------- Ionic step 1627 -------------------------------------------
RANDOM_SEED = 569612804 45176 1
--------------------------------------- Ionic step 1628 -------------------------------------------
RANDOM_SEED = 569612804 45818 1
--------------------------------------- Ionic step 1629 -------------------------------------------
RANDOM_SEED = 569612804 46460 1
--------------------------------------- Ionic step 1630 -------------------------------------------
RANDOM_SEED = 569612804 47102 1
--------------------------------------- Ionic step 1631 -------------------------------------------
RANDOM_SEED = 569612804 47744 1
--------------------------------------- Ionic step 1632 -------------------------------------------
RANDOM_SEED = 569612804 48386 1
--------------------------------------- Ionic step 1633 -------------------------------------------
RANDOM_SEED = 569612804 49028 1
--------------------------------------- Ionic step 1634 -------------------------------------------
RANDOM_SEED = 569612804 49670 1
--------------------------------------- Ionic step 1635 -------------------------------------------
RANDOM_SEED = 569612804 50312 1
--------------------------------------- Ionic step 1636 -------------------------------------------
RANDOM_SEED = 569612804 50954 1
--------------------------------------- Ionic step 1637 -------------------------------------------
RANDOM_SEED = 569612804 51596 1
--------------------------------------- Ionic step 1638 -------------------------------------------
--------------------------------------------
Iteration 1638( 1) number of electron 520.0000293 magnetization
--------------------------------------------
Iteration 1638( 2) number of electron 520.0000293 magnetization
--------------------------------------------
Iteration 1638( 3) number of electron 520.0000293 magnetization
--------------------------------------------
Iteration 1638( 4) number of electron 519.9999966 magnetization
--------------------------------------------
Iteration 1638( 5) number of electron 519.9999964 magnetization
--------------------------------------------
Iteration 1638( 6) number of electron 519.9999963 magnetization
--------------------------------------------
Iteration 1638( 7) number of electron 519.9999964 magnetization
--------------------------------------------
Iteration 1638( 8) number of electron 519.9999963 magnetization
--------------------------------------------
Iteration 1638( 9) number of electron 519.9999964 magnetization
--------------------------------------------
Iteration 1638( 10) number of electron 519.9999964 magnetization
--------------------------------------------
Iteration 1638( 11) number of electron 519.9999964 magnetization
--------------------------------------------
Iteration 1638( 12) number of electron 519.9999964 magnetization
--------------------------------------------
Iteration 1638( 13) number of electron 519.9999964 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 12.2361615 11.2786414 -2.8112895 7.7044171 9.6777982 11.8670723
in kB 23.0865827 21.2799813 -5.3042016 14.5363122 18.2595898 22.3902037
external PRESSURE = 13.0207875 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.79 kB
total pressure = 20.81 kB
Total+kin. 30.526 28.605 3.309 15.398 18.993 21.346
energy-cutoff : 400.00
volume of cell : 849.17
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.72669 3.75941 0.10270 1.152197 0.228607 1.216979
1.40709 1.69450 1.53558 0.754487 -0.231923 0.234291
3.70135 3.69488 2.91015 -2.555750 -0.607104 -2.370765
1.60503 1.81804 4.13986 -1.846891 -1.484508 2.035419
3.86821 3.93311 5.49530 0.966346 0.161623 0.051377
1.54634 1.84608 6.83754 -0.508626 -0.773687 1.004810
3.77238 3.78231 8.19271 0.114519 -0.561745 0.706846
1.51011 1.76983 9.52598 0.061517 1.193482 0.147466
4.39985 8.49694 -0.10491 -0.544442 0.011448 0.670332
1.96958 6.01195 1.50812 -1.041380 0.062203 -0.022297
4.04718 8.07940 2.73589 0.337555 1.487256 -2.408406
1.86729 6.10900 4.16367 0.161635 0.286090 -0.417687
4.63725 8.64952 5.27784 -0.250251 -0.424900 2.870640
1.94580 6.10780 6.73687 0.021282 0.945645 -1.006267
3.99451 8.09769 8.00543 0.518431 0.203439 -0.353768
1.97262 6.14518 9.68463 -1.137007 -1.319664 -1.577355
8.62505 4.36021 0.07225 0.684805 0.531832 0.795617
5.59187 1.61318 1.17340 0.330194 0.763779 -0.145085
7.97751 3.99030 2.79507 1.001166 -0.914645 -0.971094
6.04104 2.00995 4.09784 0.880176 -0.571854 -0.006567
8.64268 4.51416 5.38872 -0.552913 -1.643182 0.988016
5.90908 1.92469 6.62557 0.414819 -0.195604 2.506396
7.97636 4.15935 8.13170 1.146313 -3.129450 -2.917082
6.23005 2.00545 9.49142 -2.171731 -0.211652 -2.046983
9.14302 8.77937 -0.06547 0.307555 -0.112486 0.747042
5.85286 5.89306 1.17153 0.515729 0.195415 -2.179079
9.00091 8.73153 2.72903 0.415449 -0.067017 1.427656
6.76261 6.62424 3.85342 -0.569136 0.358643 -0.414301
9.12417 8.95251 5.42629 1.780694 0.126891 -2.397318
6.05729 6.00326 6.52686 -0.164385 0.917780 -3.513437
8.85777 8.63560 7.97859 -1.570386 -1.333679 -0.378636
6.63988 6.65178 9.20324 0.470140 0.431830 -0.693055
0.67870 0.92950 5.56726 -0.076545 0.217195 0.620914
2.82293 4.48261 1.46253 0.910417 0.703373 0.367453
4.38184 2.76764 1.44128 0.187306 -0.330773 -0.547101
2.21134 2.36786 0.15872 0.584122 0.256853 -1.091064
0.82903 0.94436 2.98584 -2.762557 -1.666085 -2.372441
2.86078 4.59687 4.24473 1.556461 -0.833293 -1.113798
4.50443 2.85026 4.18097 -0.240011 -0.601571 1.344126
2.36612 2.48105 2.81782 1.462385 1.705830 0.325876
0.44573 0.89986 0.21523 0.654787 -0.487375 -0.268680
2.96545 4.61917 6.73194 -1.523109 1.098934 1.110878
4.49079 2.90479 6.79947 0.810017 -0.496344 -0.463090
2.41296 2.39329 5.50873 0.220775 1.844349 -0.552766
0.71821 1.31076 8.16121 -0.597057 -1.263060 0.082683
2.88677 4.57015 9.62278 0.425820 1.069904 -0.580904
4.66939 2.96267 9.60116 -1.234933 0.388343 -0.736865
2.42371 2.71441 8.21571 0.085336 -0.781724 -0.100212
0.89992 5.29654 5.40946 0.693859 0.681097 0.682733
2.72023 0.31404 1.48269 -0.703682 0.240587 -0.051467
4.85605 7.45476 1.19504 1.243718 -0.924533 1.902599
2.75720 6.75560 0.11162 0.452633 0.355851 0.817336
1.03187 5.49614 2.83517 0.270897 0.243801 -0.182865
2.76186 0.31657 4.12676 0.879850 0.404621 1.203378
5.19046 7.65558 3.96713 0.240491 -0.020220 -0.201117
2.95255 6.91104 2.81359 -1.725767 -2.236253 -0.139639
0.96951 5.15557 0.15772 -1.328286 0.615634 0.138723
2.83215 0.37753 6.86988 -0.586111 0.408673 -0.218864
4.97152 7.46520 6.75006 0.379489 0.245816 -2.117025
2.74702 6.81115 5.44115 0.226357 -0.101596 -0.052781
1.10588 5.46066 8.08874 -0.408831 -2.145882 1.455847
2.69908 0.33399 9.43932 -0.809452 0.024528 1.036502
5.07482 7.54689 9.29841 -0.303207 1.281159 1.017615
2.85837 6.87994 8.17213 -0.654163 -0.299291 -0.174240
5.15417 0.80134 5.60103 -0.366456 0.130855 -1.569844
7.45886 4.79865 1.26176 -0.008576 0.735821 0.222438
9.15404 3.42353 1.52999 -0.190024 -0.923342 -0.323586
6.61868 2.55436 0.14222 0.036789 -0.996316 1.597128
5.36572 0.93990 2.73915 0.892960 -1.475589 -0.333322
7.72681 5.16205 4.08950 -0.378492 -0.180274 -1.814294
9.03614 3.32830 4.12989 0.648139 0.967320 0.380776
6.69273 2.96882 2.92868 0.943076 0.507976 -1.269459
4.82804 0.88211 10.72382 0.510962 -0.620648 0.659757
7.50184 4.97615 6.64560 0.608682 0.139260 0.099320
9.16145 3.59854 6.83396 0.844777 -0.377277 -0.565727
6.73976 2.77411 5.44170 -1.482473 -0.588858 1.198261
5.38777 1.05925 8.15973 0.333414 -0.100012 -0.171163
7.73240 5.15657 9.36463 0.101679 1.759330 2.504243
9.12070 3.39263 9.56785 -0.650198 0.868213 -0.141437
6.83270 2.93443 8.17922 0.185961 0.317020 -0.450706
5.16629 5.01955 5.52589 0.111305 0.822855 0.270628
7.64800 8.92530 0.62306 -1.215313 -0.693829 -0.131778
0.80528 7.54996 1.48536 0.241555 0.776908 -0.806708
6.77470 6.80543 0.06640 0.682631 -0.413810 -1.356225
5.88477 5.76309 2.73431 0.853812 1.423276 1.572555
7.33401 0.81582 4.24933 0.882502 -1.084029 1.194356
0.82546 7.68461 4.15524 0.201689 -0.652536 -0.202431
7.59884 7.66929 2.84560 -1.256373 0.143699 -0.036856
5.00246 4.93597 0.22950 -0.373275 0.001157 -0.251976
7.40973 0.67844 6.79154 -1.210588 1.710072 0.479216
9.49844 7.65908 6.49695 0.127176 0.507565 -0.060704
6.95636 6.96507 5.43137 -0.299341 0.081256 0.348439
5.93300 5.76906 8.06813 0.246436 -0.221577 1.776640
7.43034 0.75319 9.39138 1.306810 0.523492 0.334153
9.55116 7.62397 9.69667 -0.202420 -0.885155 0.978404
7.47451 7.62693 8.06581 -0.458206 -0.525018 2.000975
7.17537 8.00824 0.32250 -0.144908 0.442520 0.534671
1.35049 4.46874 8.03190 -0.334732 0.862489 0.231778
7.56921 0.93866 2.14344 1.037582 0.990994 0.015296
1.25855 8.20437 8.26427 1.786396 1.003039 -0.130894
4.79929 4.46274 2.78868 0.654044 1.184576 -0.053471
4.76616 4.74892 8.13403 -0.788920 -0.271246 0.407094
6.84169 8.78661 2.63765 -0.701244 0.029407 0.445908
6.65121 8.98395 8.06494 -0.626210 0.154383 -0.289016
-----------------------------------------------------------------------------------
total drift: 0.003747 -0.004620 0.017884
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.8559670037 eV
energy without entropy= -740.8805983979 energy(sigma->0) = -740.86417747
d Force =-0.4194799E+00[-0.112E+02, 0.104E+02] d Energy =-0.8502060E+00 0.431E+00
d Force = 0.7779393E+02[-0.333E+02, 0.189E+03] d Ewald = 0.1281024E+03-0.503E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 52238 1
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 1639 -------------------------------------------
RANDOM_SEED = 569612804 52880 1
--------------------------------------- Ionic step 1640 -------------------------------------------
RANDOM_SEED = 569612804 53522 1
--------------------------------------- Ionic step 1641 -------------------------------------------
RANDOM_SEED = 569612804 54164 1
--------------------------------------- Ionic step 1642 -------------------------------------------
RANDOM_SEED = 569612804 54806 1
--------------------------------------- Ionic step 1643 -------------------------------------------
RANDOM_SEED = 569612804 55448 1
--------------------------------------- Ionic step 1644 -------------------------------------------
RANDOM_SEED = 569612804 56090 1
--------------------------------------- Ionic step 1645 -------------------------------------------
RANDOM_SEED = 569612804 56732 1
--------------------------------------- Ionic step 1646 -------------------------------------------
RANDOM_SEED = 569612804 57374 1
--------------------------------------- Ionic step 1647 -------------------------------------------
RANDOM_SEED = 569612804 58016 1
--------------------------------------- Ionic step 1648 -------------------------------------------
RANDOM_SEED = 569612804 58658 1
--------------------------------------- Ionic step 1649 -------------------------------------------
RANDOM_SEED = 569612804 59300 1
--------------------------------------- Ionic step 1650 -------------------------------------------
RANDOM_SEED = 569612804 59942 1
--------------------------------------- Ionic step 1651 -------------------------------------------
RANDOM_SEED = 569612804 60584 1
--------------------------------------- Ionic step 1652 -------------------------------------------
RANDOM_SEED = 569612804 61226 1
--------------------------------------- Ionic step 1653 -------------------------------------------
RANDOM_SEED = 569612804 61868 1
--------------------------------------- Ionic step 1654 -------------------------------------------
RANDOM_SEED = 569612804 62510 1
--------------------------------------- Ionic step 1655 -------------------------------------------
RANDOM_SEED = 569612804 63152 1
--------------------------------------- Ionic step 1656 -------------------------------------------
RANDOM_SEED = 569612804 63794 1
--------------------------------------- Ionic step 1657 -------------------------------------------
RANDOM_SEED = 569612804 64436 1
--------------------------------------- Ionic step 1658 -------------------------------------------
RANDOM_SEED = 569612804 65078 1
--------------------------------------- Ionic step 1659 -------------------------------------------
RANDOM_SEED = 569612804 65720 1
--------------------------------------- Ionic step 1660 -------------------------------------------
RANDOM_SEED = 569612804 66362 1
--------------------------------------- Ionic step 1661 -------------------------------------------
RANDOM_SEED = 569612804 67004 1
--------------------------------------- Ionic step 1662 -------------------------------------------
RANDOM_SEED = 569612804 67646 1
--------------------------------------- Ionic step 1663 -------------------------------------------
RANDOM_SEED = 569612804 68288 1
--------------------------------------- Ionic step 1664 -------------------------------------------
RANDOM_SEED = 569612804 68930 1
--------------------------------------- Ionic step 1665 -------------------------------------------
RANDOM_SEED = 569612804 69572 1
--------------------------------------- Ionic step 1666 -------------------------------------------
RANDOM_SEED = 569612804 70214 1
--------------------------------------- Ionic step 1667 -------------------------------------------
RANDOM_SEED = 569612804 70856 1
--------------------------------------- Ionic step 1668 -------------------------------------------
RANDOM_SEED = 569612804 71498 1
--------------------------------------- Ionic step 1669 -------------------------------------------
RANDOM_SEED = 569612804 72140 1
--------------------------------------- Ionic step 1670 -------------------------------------------
RANDOM_SEED = 569612804 72782 1
--------------------------------------- Ionic step 1671 -------------------------------------------
RANDOM_SEED = 569612804 73424 1
--------------------------------------- Ionic step 1672 -------------------------------------------
RANDOM_SEED = 569612804 74066 1
--------------------------------------- Ionic step 1673 -------------------------------------------
RANDOM_SEED = 569612804 74708 1
--------------------------------------- Ionic step 1674 -------------------------------------------
RANDOM_SEED = 569612804 75350 1
--------------------------------------- Ionic step 1675 -------------------------------------------
RANDOM_SEED = 569612804 75992 1
--------------------------------------- Ionic step 1676 -------------------------------------------
RANDOM_SEED = 569612804 76634 1
--------------------------------------- Ionic step 1677 -------------------------------------------
RANDOM_SEED = 569612804 77276 1
--------------------------------------- Ionic step 1678 -------------------------------------------
RANDOM_SEED = 569612804 77918 1
--------------------------------------- Ionic step 1679 -------------------------------------------
RANDOM_SEED = 569612804 78560 1
--------------------------------------- Ionic step 1680 -------------------------------------------
RANDOM_SEED = 569612804 79202 1
--------------------------------------- Ionic step 1681 -------------------------------------------
RANDOM_SEED = 569612804 79844 1
--------------------------------------- Ionic step 1682 -------------------------------------------
RANDOM_SEED = 569612804 80486 1
--------------------------------------- Ionic step 1683 -------------------------------------------
RANDOM_SEED = 569612804 81128 1
--------------------------------------- Ionic step 1684 -------------------------------------------
RANDOM_SEED = 569612804 81770 1
--------------------------------------- Ionic step 1685 -------------------------------------------
RANDOM_SEED = 569612804 82412 1
--------------------------------------- Ionic step 1686 -------------------------------------------
RANDOM_SEED = 569612804 83054 1
--------------------------------------- Ionic step 1687 -------------------------------------------
RANDOM_SEED = 569612804 83696 1
--------------------------------------- Ionic step 1688 -------------------------------------------
RANDOM_SEED = 569612804 84338 1
--------------------------------------- Ionic step 1689 -------------------------------------------
RANDOM_SEED = 569612804 84980 1
--------------------------------------- Ionic step 1690 -------------------------------------------
RANDOM_SEED = 569612804 85622 1
--------------------------------------- Ionic step 1691 -------------------------------------------
RANDOM_SEED = 569612804 86264 1
--------------------------------------- Ionic step 1692 -------------------------------------------
RANDOM_SEED = 569612804 86906 1
--------------------------------------- Ionic step 1693 -------------------------------------------
RANDOM_SEED = 569612804 87548 1
--------------------------------------- Ionic step 1694 -------------------------------------------
RANDOM_SEED = 569612804 88190 1
--------------------------------------- Ionic step 1695 -------------------------------------------
RANDOM_SEED = 569612804 88832 1
--------------------------------------- Ionic step 1696 -------------------------------------------
RANDOM_SEED = 569612804 89474 1
--------------------------------------- Ionic step 1697 -------------------------------------------
RANDOM_SEED = 569612804 90116 1
--------------------------------------- Ionic step 1698 -------------------------------------------
RANDOM_SEED = 569612804 90758 1
--------------------------------------- Ionic step 1699 -------------------------------------------
RANDOM_SEED = 569612804 91400 1
--------------------------------------- Ionic step 1700 -------------------------------------------
RANDOM_SEED = 569612804 92042 1
--------------------------------------- Ionic step 1701 -------------------------------------------
RANDOM_SEED = 569612804 92684 1
--------------------------------------- Ionic step 1702 -------------------------------------------
RANDOM_SEED = 569612804 93326 1
--------------------------------------- Ionic step 1703 -------------------------------------------
RANDOM_SEED = 569612804 93968 1
--------------------------------------- Ionic step 1704 -------------------------------------------
RANDOM_SEED = 569612804 94610 1
--------------------------------------- Ionic step 1705 -------------------------------------------
RANDOM_SEED = 569612804 95252 1
--------------------------------------- Ionic step 1706 -------------------------------------------
RANDOM_SEED = 569612804 95894 1
--------------------------------------- Ionic step 1707 -------------------------------------------
RANDOM_SEED = 569612804 96536 1
--------------------------------------- Ionic step 1708 -------------------------------------------
RANDOM_SEED = 569612804 97178 1
--------------------------------------- Ionic step 1709 -------------------------------------------
RANDOM_SEED = 569612804 97820 1
--------------------------------------- Ionic step 1710 -------------------------------------------
RANDOM_SEED = 569612804 98462 1
--------------------------------------- Ionic step 1711 -------------------------------------------
RANDOM_SEED = 569612804 99104 1
--------------------------------------- Ionic step 1712 -------------------------------------------
RANDOM_SEED = 569612804 99746 1
--------------------------------------- Ionic step 1713 -------------------------------------------
RANDOM_SEED = 569612804 100388 1
--------------------------------------- Ionic step 1714 -------------------------------------------
RANDOM_SEED = 569612804 101030 1
--------------------------------------- Ionic step 1715 -------------------------------------------
RANDOM_SEED = 569612804 101672 1
--------------------------------------- Ionic step 1716 -------------------------------------------
RANDOM_SEED = 569612804 102314 1
--------------------------------------- Ionic step 1717 -------------------------------------------
RANDOM_SEED = 569612804 102956 1
--------------------------------------- Ionic step 1718 -------------------------------------------
RANDOM_SEED = 569612804 103598 1
--------------------------------------- Ionic step 1719 -------------------------------------------
--------------------------------------------
Iteration 1719( 1) number of electron 519.9999964 magnetization
--------------------------------------------
Iteration 1719( 2) number of electron 519.9999964 magnetization
--------------------------------------------
Iteration 1719( 3) number of electron 519.9999964 magnetization
--------------------------------------------
Iteration 1719( 4) number of electron 519.9999821 magnetization
--------------------------------------------
Iteration 1719( 5) number of electron 519.9999822 magnetization
--------------------------------------------
Iteration 1719( 6) number of electron 519.9999822 magnetization
--------------------------------------------
Iteration 1719( 7) number of electron 519.9999822 magnetization
--------------------------------------------
Iteration 1719( 8) number of electron 519.9999822 magnetization
--------------------------------------------
Iteration 1719( 9) number of electron 519.9999822 magnetization
--------------------------------------------
Iteration 1719( 10) number of electron 519.9999822 magnetization
--------------------------------------------
Iteration 1719( 11) number of electron 519.9999822 magnetization
--------------------------------------------
Iteration 1719( 12) number of electron 519.9999822 magnetization
--------------------------------------------
Iteration 1719( 13) number of electron 519.9999822 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -0.0798737 0.3483836 5.2645519 13.8786449 -9.3888777 1.7631649
in kB -0.1503010 0.6555654 9.9064874 26.1159210 -17.6673724 3.3178077
external PRESSURE = 3.4705839 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.39 kB
total pressure = 10.86 kB
Total+kin. 8.837 7.589 16.143 27.189 -18.637 3.249
energy-cutoff : 400.00
volume of cell : 851.44
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.73364 3.91029 0.21230 0.717068 0.239695 0.473493
1.53009 1.75727 1.61274 -0.399429 -0.285050 -0.812846
3.70250 3.68964 2.88205 0.334532 0.481023 0.513562
1.53709 1.68907 4.26782 0.621919 -0.732168 -0.981822
3.97102 3.94984 5.47199 -0.798870 -0.663124 1.538017
1.66615 1.73782 6.88038 -0.970700 0.306676 2.720108
3.68893 3.84008 8.25564 1.002123 -0.351267 0.140883
1.49641 1.83889 9.57982 0.260904 -0.067925 -0.012526
4.35521 8.51069 0.13058 2.068187 0.655363 0.811769
1.91652 6.13479 1.58761 -0.505066 -0.586915 -0.923278
4.06873 8.10079 2.81079 -0.199071 0.557695 2.008748
1.88390 6.07690 4.18313 0.736061 0.441948 0.353533
4.63828 8.63789 5.58598 0.311427 0.529965 -2.622317
1.97783 6.05862 6.76609 -0.255200 1.380270 0.144633
4.05177 8.11623 8.19484 -0.685347 -0.259219 -0.233310
1.86727 6.22318 9.65441 1.120815 -0.454066 0.046132
8.64089 4.42687 0.20019 0.281555 -0.120200 -0.094351
5.66710 1.73562 1.46644 0.821247 0.620951 -1.737405
8.06163 3.83210 2.82448 -1.409735 -0.202254 -0.033543
6.04625 1.81410 4.22141 -1.434572 0.277246 -1.071132
8.79625 4.36769 5.46981 -2.835318 -0.425399 0.296311
5.97069 1.88544 6.77957 -1.292765 -0.429351 1.015952
8.05233 3.93006 8.10267 0.229359 0.563447 0.741693
6.07047 1.89694 9.58310 -1.355496 -0.235809 0.816603
9.20858 8.77251 0.40016 -2.468586 -0.028830 -2.149333
5.95077 5.95752 1.20560 -0.780508 -1.732957 -1.384769
9.27239 8.82938 3.08233 -1.813576 -0.552995 0.052893
6.76244 6.53585 3.92120 0.704845 0.472592 0.846556
9.21807 8.93289 5.70512 -0.891766 -1.110901 -0.110151
6.06258 5.99281 6.49576 0.907950 0.437903 0.345917
8.81565 8.57856 8.34503 0.903138 -0.370372 -0.570806
6.65555 6.54909 9.17665 0.905340 0.929130 2.968190
0.69705 0.88313 5.58717 -0.160590 0.221070 0.913479
2.86345 4.62540 1.56006 0.171552 -0.229737 0.107338
4.36338 2.84411 1.48735 -0.197468 -0.475550 0.210991
2.22868 2.53872 0.19766 -0.090403 -1.100485 0.597107
0.79035 0.81009 2.88374 0.540704 1.217825 1.356368
2.90744 4.55838 4.21241 0.431331 0.715875 -0.215820
4.46518 2.74999 4.29636 -0.093258 1.470797 -0.224236
2.39729 2.47918 2.96209 -0.827944 -0.744476 -1.047089
0.57195 0.81447 0.27585 0.379798 1.136452 -0.726503
2.89432 4.63213 6.74100 -0.037263 -1.195418 0.356630
4.54359 3.01389 6.96729 1.118506 -1.079417 -2.090500
2.36335 2.44078 5.53961 -0.083981 0.199056 0.248503
0.76506 1.23252 8.26370 0.772334 1.547071 -2.035822
2.83250 4.74938 9.67080 0.331105 -1.065131 -0.220308
4.65654 3.14794 9.67670 -0.474478 -1.104347 -2.121742
2.55146 2.59750 8.30909 -1.191913 -0.375460 -0.353323
0.95117 5.26989 5.46764 -0.007576 1.216900 -0.393682
2.72027 0.33959 1.46765 0.450199 -0.840126 0.983533
4.94650 7.46197 1.41791 -0.294550 0.795828 -0.204956
2.75804 6.82976 0.19193 -0.586030 0.383277 0.952017
0.93424 5.61788 2.82813 0.680247 -1.063903 1.632833
2.65812 0.17733 4.24783 0.086651 1.434275 -0.114281
5.16140 7.74861 4.11883 0.787529 -1.526077 -0.949273
2.87732 6.88565 2.86437 1.140826 0.524792 0.231917
0.80984 5.39195 0.30748 0.730004 -1.642779 0.139600
2.89799 0.37407 6.91313 -0.966463 0.298909 -0.074460
5.07040 7.53429 6.77599 -0.615875 -0.534587 1.092847
2.82279 6.77967 5.57059 -0.712003 0.060924 -1.677359
1.15478 5.44683 8.16086 -1.759469 -0.051176 0.736349
2.64282 0.21618 9.53481 -0.725889 1.125781 -1.204183
5.11909 7.63073 9.37791 0.683134 -0.407104 1.435101
2.88321 6.88681 8.24635 -0.578635 0.807342 -0.668317
5.14764 0.80963 5.51569 -0.244979 -0.205792 0.814610
7.54235 4.75340 1.38529 -0.552177 0.027455 0.731075
9.17711 3.26131 1.70980 0.909283 -0.352676 -1.367859
6.68093 2.46787 0.28354 -0.725605 0.005140 0.678447
5.35935 0.91199 2.86248 -0.022086 -1.049625 0.414418
7.69895 4.92749 4.07487 0.341239 1.647396 1.055598
9.14120 3.28208 4.20790 0.895280 -1.507581 0.668273
6.65972 2.82440 2.89819 1.512452 -0.202440 -0.125246
4.84013 0.87310 0.12469 -0.924586 -1.188694 -0.480719
7.56703 4.81796 6.66488 0.493442 0.244461 -0.063220
0.33349 3.19797 6.88501 0.142771 -0.441582 -0.240796
6.59066 2.71158 5.50076 0.977288 0.366112 0.827435
5.22902 0.95571 8.25648 2.142121 0.319627 -1.005714
7.82082 5.18082 9.48147 0.182757 -1.886122 -2.247608
9.14665 3.34703 9.66152 -0.471796 1.139995 -0.139319
6.82404 2.81322 8.18134 -0.228426 -0.401277 0.502801
5.08765 5.16985 5.56212 -0.019436 -0.734131 -1.024451
7.60536 8.90683 1.04333 1.675906 0.537502 0.408058
0.80606 7.65889 1.63786 1.382684 -0.530068 -0.040196
6.88957 6.70709 0.13962 -0.107499 1.513315 -1.467746
5.99162 5.81011 2.76502 -1.071393 0.220814 0.312788
7.44936 0.74202 4.37175 1.691909 -1.292547 0.284614
0.90923 7.63309 4.27649 -0.414626 1.086756 0.681543
7.66946 7.62169 3.08132 -0.808194 2.068120 -0.056464
5.02296 4.99591 0.27521 0.815175 1.556486 0.916948
7.33230 0.62099 6.83854 0.175142 1.065687 0.829543
9.45046 7.64358 6.75313 0.908236 -0.983507 -0.417484
6.97119 6.89904 5.47534 0.763358 -0.151138 0.640198
5.97548 5.66809 8.07285 -0.022925 -0.204771 -0.462550
7.38498 0.70774 9.55951 1.468249 -0.584056 -1.500151
9.45324 7.51288 9.87439 -0.502030 3.385007 0.009432
7.39223 7.69123 8.25476 -0.028872 -0.441919 0.697211
7.08476 8.25037 0.59914 -1.072008 -1.194902 -0.998946
1.29448 4.48707 8.26308 0.172819 -0.385619 -0.128807
7.70680 0.81696 2.21808 0.464537 0.910623 -0.070055
1.29101 8.54678 8.19954 -1.136107 -0.943524 0.424426
4.90444 4.46690 2.89441 -0.859363 -0.067151 0.197595
4.47908 4.93752 8.11153 0.124812 0.775555 0.652364
7.02782 8.51617 2.94266 0.612014 -1.487728 0.089040
6.66348 8.97267 8.26072 -1.357731 0.358751 0.257770
-----------------------------------------------------------------------------------
total drift: 0.012232 -0.002546 0.027018
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.1472706429 eV
energy without entropy= -741.1589992545 energy(sigma->0) = -741.15118018
d Force = 0.1733570E+00[-0.112E+02, 0.116E+02] d Energy = 0.2913036E+00-0.118E+00
d Force = 0.7853992E+01[-0.100E+03, 0.116E+03] d Ewald =-0.2816362E+02 0.360E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 104240 1
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 1720 -------------------------------------------
RANDOM_SEED = 569612804 104882 1
--------------------------------------- Ionic step 1721 -------------------------------------------
RANDOM_SEED = 569612804 105524 1
--------------------------------------- Ionic step 1722 -------------------------------------------
RANDOM_SEED = 569612804 106166 1
--------------------------------------- Ionic step 1723 -------------------------------------------
RANDOM_SEED = 569612804 106808 1
--------------------------------------- Ionic step 1724 -------------------------------------------
RANDOM_SEED = 569612804 107450 1
--------------------------------------- Ionic step 1725 -------------------------------------------
RANDOM_SEED = 569612804 108092 1
--------------------------------------- Ionic step 1726 -------------------------------------------
RANDOM_SEED = 569612804 108734 1
--------------------------------------- Ionic step 1727 -------------------------------------------
RANDOM_SEED = 569612804 109376 1
--------------------------------------- Ionic step 1728 -------------------------------------------
RANDOM_SEED = 569612804 110018 1
--------------------------------------- Ionic step 1729 -------------------------------------------
--------------------------------------------
Iteration 1729( 1) number of electron 519.9999822 magnetization
--------------------------------------------
Iteration 1729( 2) number of electron 519.9999822 magnetization
--------------------------------------------
Iteration 1729( 3) number of electron 519.9999822 magnetization
--------------------------------------------
Iteration 1729( 4) number of electron 520.0000272 magnetization
--------------------------------------------
Iteration 1729( 5) number of electron 520.0000272 magnetization
--------------------------------------------
Iteration 1729( 6) number of electron 520.0000272 magnetization
--------------------------------------------
Iteration 1729( 7) number of electron 520.0000272 magnetization
--------------------------------------------
Iteration 1729( 8) number of electron 520.0000272 magnetization
--------------------------------------------
Iteration 1729( 9) number of electron 520.0000272 magnetization
--------------------------------------------
Iteration 1729( 10) number of electron 520.0000272 magnetization
--------------------------------------------
Iteration 1729( 11) number of electron 520.0000272 magnetization
--------------------------------------------
Iteration 1729( 12) number of electron 520.0000272 magnetization
--------------------------------------------
Iteration 1729( 13) number of electron 520.0000272 magnetization
--------------------------------------------
Iteration 1729( 14) number of electron 520.0000272 magnetization
--------------------------------------------
Iteration 1729( 15) number of electron 520.0000272 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 4.5586318 -2.9439878 6.0920194 9.0211557 -5.6589244 -1.7736583
in kB 8.5726334 -5.5362506 11.4562112 16.9645332 -10.6417640 -3.3354136
external PRESSURE = 4.8308647 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.67 kB
total pressure = 11.50 kB
Total+kin. 14.848 1.494 18.153 16.781 -10.872 -4.049
energy-cutoff : 400.00
volume of cell : 851.98
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.77519 3.92945 0.26774 -0.273205 -0.191474 0.881960
1.49068 1.76593 1.57298 0.783710 -0.525268 0.110566
3.74205 3.68546 2.98247 -1.197349 1.960782 -1.835183
1.52289 1.72675 4.25343 1.225998 0.158402 2.097385
3.96273 3.85513 5.50594 -1.578250 1.968624 0.820045
1.69805 1.76451 6.95565 -0.293878 0.121570 -2.070721
3.76758 3.85153 8.27005 -0.396835 -0.648617 -1.027773
1.45722 1.80053 9.53086 0.690454 0.938459 0.826023
4.35624 8.65175 0.19248 0.332493 -2.470516 0.200780
1.84890 6.16808 1.60657 0.364895 -1.178720 1.233417
4.03649 8.09552 2.86383 0.509695 -0.220829 0.384701
1.88707 6.12498 4.23303 0.335335 -0.313490 0.512706
4.63690 8.65478 5.52551 0.696340 -0.106750 1.417306
1.92385 6.18036 6.83064 -0.597311 -1.510591 -1.909492
3.98165 8.08947 8.27051 1.190543 0.842031 -1.564359
1.97578 6.15976 9.68283 -1.285585 -0.081377 0.517965
8.66284 4.41851 0.14638 0.352131 0.071918 0.963325
5.62924 1.80448 1.45154 0.790869 -1.457875 0.225686
8.12475 3.87176 2.75911 -0.157062 0.615299 1.575130
6.07573 1.86547 4.17784 0.313435 -1.110342 -1.083229
8.70142 4.37026 5.51374 -0.028915 0.651789 0.241784
5.93367 1.89383 6.79432 1.299634 -0.476163 -0.647858
8.06385 3.94400 8.18892 0.724721 -2.195755 -3.059162
6.08790 1.92638 9.54173 -0.318035 -0.463109 -0.013607
9.19155 8.77565 0.29469 0.923456 1.590142 0.595783
6.00046 5.91148 1.19429 -0.786586 0.516792 0.384071
9.32090 8.89319 3.09953 -1.431146 -0.712919 -0.409937
6.68784 6.52005 3.94579 1.223303 0.852630 -0.145234
9.25776 8.91099 5.71210 -0.302569 0.260636 -0.420452
6.04574 6.01441 6.51165 -0.229006 -0.630272 -0.872910
8.82453 8.54441 8.27205 0.455295 0.931138 0.093817
6.69108 6.50673 9.20071 0.309897 1.383774 1.351639
0.72097 0.85063 5.61399 0.165837 0.620181 0.024510
2.79897 4.60848 1.64810 1.518849 0.012901 -1.529558
4.36357 2.83129 1.49717 -0.781062 0.548226 0.665225
2.22719 2.52667 0.22377 0.958490 -0.813991 -1.319177
0.91761 0.82731 3.02563 -3.352995 -0.677456 -2.569200
2.94176 4.59318 4.24454 0.530222 -0.671661 0.186879
4.54220 2.77536 4.25700 -0.493678 0.460465 0.392956
2.37400 2.45205 2.89912 0.679962 0.819030 0.200143
0.59875 0.96580 0.28926 -1.716771 -2.311978 -1.773351
2.94684 4.63900 6.71193 -0.315771 0.080392 2.297606
4.53380 2.91143 6.89828 0.433453 1.606744 -0.236783
2.32296 2.48240 5.58065 0.906996 0.339955 -0.743168
0.78244 1.26200 8.14264 -1.792657 -0.696094 2.094272
2.90138 4.71217 9.69129 -0.362012 -0.726118 0.568034
4.65666 3.02262 9.59038 -0.848914 0.343720 -0.559143
2.47464 2.61284 8.25893 1.416278 1.605825 0.801587
0.89018 5.36255 5.46110 -0.608552 -1.566098 0.770536
2.60953 0.21525 1.53038 0.553662 1.277377 -0.579080
4.83909 7.40249 1.37057 0.589159 1.216901 0.724996
2.69052 6.88027 0.25465 0.131757 -0.849776 -0.366339
0.93206 5.59040 2.94762 0.630109 -0.491777 -1.172509
2.72674 0.26927 4.25047 1.117297 0.155831 -0.473805
5.21280 7.72228 4.08930 -0.067283 -0.305616 0.546306
2.89844 6.90806 2.96682 -0.307144 -0.494844 -0.200616
0.90870 5.28925 0.32389 -1.279536 -0.077801 -1.242131
2.84339 0.36488 6.86099 0.038486 -0.827128 0.994028
5.03473 7.48831 6.91075 -0.679288 0.615861 -1.650106
2.75563 6.86295 5.56212 0.252640 -0.288970 -0.159586
1.00328 5.30532 8.22771 1.037612 2.592735 -0.206515
2.57106 0.26646 9.41543 0.482040 0.449051 1.868622
5.08956 7.66935 9.52454 -1.211960 0.301576 -1.406319
2.79282 6.88203 8.21305 -0.512625 0.070233 0.751990
5.15260 0.81129 5.68339 -0.411777 -1.019568 -2.172572
7.54728 4.82822 1.36337 0.154647 0.220596 0.188071
9.17864 3.26876 1.48828 -0.877198 0.781897 2.189460
6.59204 2.50711 0.29056 0.180699 -0.631346 -0.220127
5.41717 0.91030 2.88849 0.074048 0.711732 -1.183705
7.68493 4.97618 4.15367 0.407682 -0.456177 -1.315578
9.23131 3.27349 4.22698 -1.147481 0.394657 -0.019493
6.80975 2.84504 2.85114 -0.326210 -0.685895 0.368785
4.73124 0.85046 0.21971 1.488458 0.234640 -0.826209
7.48899 4.76807 6.73417 0.813960 0.500124 -0.891923
9.26461 3.45327 7.01856 -0.137880 0.605066 -1.567400
6.67277 2.62575 5.48281 0.480275 1.115713 1.395289
5.26961 1.02019 8.11228 1.268215 -1.429106 2.402639
7.74905 5.01220 9.35238 -1.067869 3.580286 3.236364
9.10318 3.41464 9.61057 1.301382 -1.709091 -0.326323
6.86751 2.75925 8.19275 -0.723756 0.479044 0.490619
5.10355 5.13305 5.45943 1.072067 0.103128 1.032090
7.70146 8.84602 0.96783 -0.869527 -0.049033 0.846564
0.90912 7.68817 1.65198 -0.282424 0.642775 -0.436629
6.86008 6.85522 10.76274 1.615764 -0.303912 0.413257
5.84680 5.83511 2.77322 1.309330 0.626198 0.193870
7.55014 0.70050 4.30068 -0.366765 0.330811 1.151148
0.83794 7.59861 4.30937 0.265270 1.516940 -0.169512
7.69184 7.62041 3.12687 -0.992288 0.038806 -0.725531
5.16045 4.91027 0.29837 -1.213033 -0.070715 -0.446022
7.48575 0.74181 6.90547 -0.279345 -1.395990 -0.661412
9.49147 7.57083 6.71648 -0.496821 0.501042 1.525737
7.01224 6.88559 5.48357 -0.314123 0.133060 1.733786
5.98643 5.70662 8.09157 -1.443816 -0.845669 -0.935845
7.52504 0.72244 9.51084 -0.286126 0.602338 -1.023169
9.57956 7.66558 9.88368 0.049491 -1.373640 -0.527462
7.39543 7.70482 8.34324 0.353175 -0.375441 -0.086128
7.20025 8.17984 0.45556 -0.794580 -0.375798 -0.168803
1.26281 4.38436 8.05320 0.501023 -0.695062 0.019411
7.80296 0.91030 2.09682 0.954199 0.154052 0.603808
1.24375 8.49174 8.22854 0.164538 -0.237574 -0.227556
4.83513 4.62544 2.82468 -1.284354 -1.648030 0.494965
4.37861 5.11117 8.48859 0.655077 -0.518478 -1.041806
7.10441 8.36704 2.75337 0.258923 -0.765291 0.417634
6.57404 8.99329 8.17662 -0.810256 0.425716 0.229780
-----------------------------------------------------------------------------------
total drift: 0.001670 0.000418 0.034547
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.5161626677 eV
energy without entropy= -740.5414360966 energy(sigma->0) = -740.52458714
d Force =-0.8771541E+00[-0.130E+02, 0.112E+02] d Energy =-0.6311080E+00-0.246E+00
d Force =-0.3576135E+02[-0.144E+03, 0.724E+02] d Ewald =-0.4304317E+02 0.728E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 110660 1
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 1730 -------------------------------------------
RANDOM_SEED = 569612804 111302 1
--------------------------------------- Ionic step 1731 -------------------------------------------
RANDOM_SEED = 569612804 111944 1
--------------------------------------- Ionic step 1732 -------------------------------------------
RANDOM_SEED = 569612804 112586 1
--------------------------------------- Ionic step 1733 -------------------------------------------
RANDOM_SEED = 569612804 113228 1
--------------------------------------- Ionic step 1734 -------------------------------------------
RANDOM_SEED = 569612804 113870 1
--------------------------------------- Ionic step 1735 -------------------------------------------
RANDOM_SEED = 569612804 114512 1
--------------------------------------- Ionic step 1736 -------------------------------------------
RANDOM_SEED = 569612804 115154 1
--------------------------------------- Ionic step 1737 -------------------------------------------
RANDOM_SEED = 569612804 115796 1
--------------------------------------- Ionic step 1738 -------------------------------------------
RANDOM_SEED = 569612804 116438 1
--------------------------------------- Ionic step 1739 -------------------------------------------
--------------------------------------------
Iteration 1739( 1) number of electron 520.0000272 magnetization
--------------------------------------------
Iteration 1739( 2) number of electron 520.0000272 magnetization
--------------------------------------------
Iteration 1739( 3) number of electron 520.0000272 magnetization
--------------------------------------------
Iteration 1739( 4) number of electron 519.9999832 magnetization
--------------------------------------------
Iteration 1739( 5) number of electron 519.9999836 magnetization
--------------------------------------------
Iteration 1739( 6) number of electron 519.9999838 magnetization
--------------------------------------------
Iteration 1739( 7) number of electron 519.9999838 magnetization
--------------------------------------------
Iteration 1739( 8) number of electron 519.9999838 magnetization
--------------------------------------------
Iteration 1739( 9) number of electron 519.9999838 magnetization
--------------------------------------------
Iteration 1739( 10) number of electron 519.9999837 magnetization
--------------------------------------------
Iteration 1739( 11) number of electron 519.9999838 magnetization
--------------------------------------------
Iteration 1739( 12) number of electron 519.9999837 magnetization
--------------------------------------------
Iteration 1739( 13) number of electron 519.9999837 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 0.4808548 11.4671720 -2.6833795 13.2259103 -11.3090050 1.2981461
in kB 0.9021648 21.5143495 -5.0344727 24.8140393 -21.2176015 2.4355410
external PRESSURE = 5.7940139 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.47 kB
total pressure = 13.27 kB
Total+kin. 8.398 29.757 1.641 24.678 -19.560 2.812
energy-cutoff : 400.00
volume of cell : 853.96
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.85161 3.89136 0.27914 0.121605 -0.277890 -1.280038
1.46274 1.75889 1.54017 0.481094 -0.630888 -0.702708
3.62635 3.74764 2.94138 2.760198 0.060266 0.180510
1.58605 1.76014 4.26327 -0.552840 -0.113419 0.277207
3.93001 3.91994 5.59978 0.314613 0.536282 -2.452880
1.60751 1.77428 6.93738 0.623828 0.838779 -1.182978
3.74932 3.85798 8.21715 0.123987 -2.895655 0.099176
1.47921 1.85246 9.51778 1.154206 -0.310872 1.442508
4.37347 8.60799 0.20213 -0.285845 0.670409 -0.547563
1.84729 6.15072 1.62331 0.889232 -0.341093 -1.073112
4.01418 8.17879 2.93951 0.325355 -0.267639 -0.505193
1.91332 6.10407 4.24408 0.054560 -0.431598 -0.200057
4.75176 8.67657 5.56219 -1.859189 -0.441360 -0.196387
1.81408 6.19827 6.78147 1.967009 -0.658918 -0.478673
3.97928 8.13870 8.17636 -0.286042 0.028830 1.755054
1.99967 6.10896 9.66457 -1.349570 0.555496 -0.039506
8.69946 4.40682 0.24240 -1.583387 -0.318367 -0.372833
5.70615 1.74797 1.36214 -1.770529 -1.174840 2.497557
8.10282 3.87309 2.84949 -0.104987 -0.252774 0.898743
6.09464 1.90717 4.12891 -0.073290 0.642309 0.981172
8.63569 4.38300 5.53157 -0.301202 -0.763882 -1.568503
5.95810 1.81917 6.79837 0.555585 0.312853 -0.990051
8.12197 3.87229 8.14117 -0.451892 1.597689 1.088613
6.04493 1.97997 9.55452 -0.616535 -0.510150 -0.594707
9.27376 8.80989 0.22017 -1.840871 -0.505595 0.584078
6.03690 5.88962 1.24093 -0.230753 -1.054963 -0.243059
9.32038 8.90325 3.10349 -1.578653 0.703221 -1.484233
6.69084 6.58641 3.97912 0.440699 -0.183020 1.035163
9.23322 8.96862 5.71092 0.185117 -0.203965 0.307139
6.01502 5.98898 6.52140 1.893317 0.873292 0.162980
8.86425 8.56370 8.34281 -1.542080 -0.529117 -0.431807
6.67436 6.51332 9.24611 0.119171 0.014449 0.294943
0.71439 0.91950 5.61130 0.200935 -0.183354 -0.124710
2.92685 4.54995 1.60734 -1.735293 1.984928 -1.401280
4.36238 2.85661 1.47610 1.408582 -1.701668 0.483297
2.23883 2.46500 0.16364 -0.218241 0.121750 0.413359
0.76128 0.98943 2.92655 -0.943990 -1.905383 0.783841
2.99754 4.66075 4.28966 -0.937634 -0.194190 -0.171949
4.59424 2.93155 4.28077 -0.521792 -0.559587 0.143728
2.37430 2.42521 2.90613 1.104138 2.226929 -0.301826
0.49036 0.89466 0.16712 0.711350 1.289148 0.277810
2.96368 4.70602 6.82661 -0.121488 0.366248 0.495776
4.57822 2.93249 6.78553 0.315085 -0.509009 1.773274
2.37973 2.54864 5.56339 -0.513466 -0.581517 0.233916
0.74850 1.28045 8.21415 -0.807445 0.118424 -0.927563
3.04551 4.65660 9.63607 -1.253156 1.121597 0.083188
4.58568 2.90275 9.49161 -0.108555 1.005200 1.447531
2.48247 2.66864 8.20594 -0.243319 0.549906 0.304066
0.89417 5.19996 5.48909 0.868595 1.938506 -0.047885
2.53877 0.30294 1.45481 0.860698 0.035047 1.142235
4.83667 7.59956 1.48791 1.575768 -1.000447 -0.228584
2.69707 6.71752 0.24816 1.334009 0.387531 0.724022
0.93832 5.58605 2.87388 0.723978 -0.358870 1.214876
2.86477 0.38998 4.22033 -0.904724 -0.486704 -0.426512
5.24911 7.75879 4.16433 -0.426034 -0.609209 -0.230019
2.90509 6.85738 2.99996 0.617406 1.297507 -0.957303
0.91636 5.20704 0.24395 0.350219 0.179061 0.654982
2.81985 0.39202 6.92410 -0.187639 0.621814 -0.850798
4.99258 7.56630 6.83655 0.190802 -0.900556 -0.279249
2.78622 6.89793 5.49819 -1.507347 -1.622142 1.521954
1.09141 5.36460 8.26076 1.273996 -1.357338 -0.255462
2.59137 0.33782 9.52440 0.259817 -0.174622 -0.573858
4.94915 7.61970 9.52122 1.027424 0.022036 -0.396311
2.73355 6.98435 8.21608 0.412687 -0.426963 0.028349
5.15228 0.76366 5.59318 2.094696 1.681587 0.215607
7.53326 4.82084 1.48926 0.232523 0.507883 -1.178480
9.16645 3.33465 1.62605 0.885781 -0.410533 -0.651878
6.59209 2.54394 0.27021 1.039536 -0.020113 -0.751097
5.40285 1.03972 2.87268 -0.659824 -1.121130 -1.587183
7.68765 4.97295 4.05131 0.008961 1.212024 1.603258
9.13856 3.27226 4.24659 0.397335 0.298271 0.599039
6.88369 2.76148 2.86522 -0.048404 0.627147 0.081150
4.80766 0.85400 0.10022 0.770879 -0.547189 0.210948
7.50200 4.82050 6.68831 0.217121 -0.026565 1.429277
9.23808 3.46102 6.94344 0.496254 -0.480127 -0.505674
6.75605 2.61847 5.57055 -0.478601 -0.248888 -0.875969
5.33301 1.00212 8.21332 0.496378 -0.531730 0.560231
7.68947 5.10180 9.45533 1.501449 -1.728038 -0.759524
9.17199 3.41257 9.64492 -0.470416 0.419180 -0.407793
6.88724 2.78064 8.23744 -0.840203 0.066478 -0.265458
5.21379 5.10718 5.49205 -1.466580 -0.479434 -0.026550
7.67213 8.84524 1.04415 0.435535 -0.577413 -1.722481
0.99314 7.75322 1.55001 -0.760412 -0.331705 1.784522
7.00621 6.78220 10.79721 -1.045962 1.224097 2.347565
5.80803 5.89762 2.83372 0.475246 0.594836 -1.155943
7.50736 0.67779 4.29991 -0.346561 0.220770 1.179534
0.87919 7.70800 4.34879 0.470564 -0.653261 -0.868532
7.69597 7.51674 3.08231 1.210688 0.499646 -0.089598
5.21358 4.90613 0.19922 -0.342534 1.355692 1.117344
7.48925 0.67395 6.88393 -0.629982 -0.706344 0.169088
9.53808 7.58624 6.80879 -1.212863 1.388670 -0.378083
7.07216 6.87594 5.56672 -0.680856 0.244454 -0.233884
5.90205 5.76885 8.09913 0.055456 0.773963 -0.520963
7.60453 0.77454 9.45814 -1.170590 -0.239640 0.887399
9.59735 7.52514 9.90355 -0.905536 1.409611 0.079646
7.40527 7.72008 8.43786 0.423678 0.203592 -0.235579
7.20380 8.11352 0.50289 -0.066129 0.579224 0.337568
1.68143 4.51492 8.25943 -1.817500 0.626809 -0.368572
7.74198 0.93699 2.14870 0.983483 -0.428933 0.431495
1.19571 8.53672 8.39209 1.639616 -0.156970 -0.573179
4.81858 4.60878 2.87390 -1.427650 -1.394149 -0.048635
4.77689 4.69976 8.27953 0.686740 0.754911 -0.234703
7.26105 8.16172 2.47492 -0.227399 0.134347 -0.383613
6.60839 9.01849 8.53755 -0.309737 -0.405036 -0.964660
-----------------------------------------------------------------------------------
total drift: 0.001458 -0.002059 0.059092
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.5723742106 eV
energy without entropy= -741.5839907236 energy(sigma->0) = -741.57624638
d Force = 0.1241562E+01[-0.966E+01, 0.121E+02] d Energy = 0.1056212E+01 0.185E+00
d Force = 0.1213114E+02[-0.642E+02, 0.884E+02] d Ewald =-0.1252213E+02 0.247E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 117080 1
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 1740 -------------------------------------------
--------------------------------------------
Iteration 1740( 1) number of electron 519.9999727 magnetization
--------------------------------------------
Iteration 1740( 2) number of electron 519.9999728 magnetization
--------------------------------------------
Iteration 1740( 3) number of electron 519.9999727 magnetization
--------------------------------------------
Iteration 1740( 4) number of electron 519.9999728 magnetization
--------------------------------------------
Iteration 1740( 5) number of electron 519.9999728 magnetization
--------------------------------------------
Iteration 1740( 6) number of electron 519.9999728 magnetization
--------------------------------------------
Iteration 1740( 7) number of electron 519.9999728 magnetization
--------------------------------------------
Iteration 1740( 8) number of electron 519.9999728 magnetization
--------------------------------------------
Iteration 1740( 9) number of electron 519.9999728 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -1.3830734 10.5240555 -2.9145948 12.3396997 -8.9651470 1.4535077
in kB -2.5941389 19.7392717 -5.4667118 23.1447548 -16.8153305 2.7262479
external PRESSURE = 3.8928070 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.60 kB
total pressure = 10.50 kB
Total+kin. 4.778 26.482 0.233 22.745 -16.296 2.658
energy-cutoff : 400.00
volume of cell : 854.21
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.86564 3.88248 0.27153 -0.208373 -0.057863 -1.275119
1.45758 1.75425 1.54294 0.691592 -0.636575 -0.792488
3.61946 3.74670 2.93542 2.371695 0.022945 0.288795
1.59431 1.75716 4.26086 -0.702392 -0.168141 0.570870
3.92526 3.93312 5.59480 0.276527 0.421380 -2.193895
1.58858 1.77128 6.94250 1.177329 1.126744 -1.819985
3.73891 3.85212 8.21519 0.812481 -2.107000 -0.029332
1.47624 1.85301 9.51252 1.634364 -0.141622 2.066900
4.37526 8.60948 0.19809 -0.269072 0.401719 -0.391272
1.84169 6.14936 1.61345 1.227122 -0.330378 -0.801243
4.02035 8.18350 2.94491 0.336753 -0.488000 -0.566936
1.91274 6.10497 4.23772 0.139632 -0.206253 -0.284780
4.75333 8.68137 5.56807 -1.774411 -0.791346 -0.271707
1.81083 6.18387 6.76720 1.735081 -0.134250 -0.130417
3.97258 8.14615 8.17781 -0.332051 -0.488527 1.734287
1.98022 6.10246 9.66833 -0.458047 0.752683 -0.081455
8.69749 4.41403 0.25315 -1.333573 -0.332071 -0.457200
5.70961 1.74355 1.36605 -1.504785 -1.091608 2.230744
8.10221 3.87323 2.85498 0.054123 -0.134557 0.927780
6.08720 1.91191 4.12596 0.141466 0.682190 1.330899
8.64132 4.37738 5.52443 -0.694088 -0.408717 -1.276433
5.96087 1.81944 6.79908 0.717779 0.589396 -1.171083
8.13019 3.87519 8.14788 -1.136119 1.482280 0.865019
6.03467 1.97777 9.55380 -0.562597 -0.472346 -0.597819
9.27082 8.81289 0.21906 -1.718656 -0.737820 0.615577
6.04207 5.87633 1.24491 -0.189373 -0.768021 -0.246030
9.31369 8.90676 3.10612 -2.014797 0.904117 -1.645362
6.69669 6.59230 3.98150 0.333761 -0.064241 0.594683
9.22704 8.98107 5.71244 0.454202 -0.582736 0.407267
6.01154 5.99292 6.52917 2.050191 0.930376 -0.128897
8.86937 8.57515 8.35686 -1.908244 -1.337799 -0.866054
6.67254 6.51608 9.26060 -0.138797 0.236834 -0.188152
0.71317 0.93872 5.60335 0.035782 -0.467015 0.064190
2.93423 4.55344 1.60153 -1.807019 1.652719 -1.560492
4.37513 2.84753 1.48021 1.255999 -1.508077 0.304940
2.25328 2.46183 0.17119 -0.507447 0.010055 0.203557
0.73719 0.99560 2.92476 -0.636893 -1.862231 0.735229
2.97880 4.67159 4.27844 -0.544778 -0.531014 -0.060436
4.58982 2.94595 4.28138 -0.439326 -0.550346 -0.102119
2.37066 2.42132 2.92030 1.213928 2.260963 -0.760587
0.48803 0.89124 0.16134 0.695887 1.275903 0.299993
2.96813 4.70964 6.83429 -0.346980 0.266769 0.247334
4.58638 2.94050 6.77676 0.210947 -0.636544 1.885839
2.38302 2.54711 5.56377 -0.567980 -0.554658 0.254217
0.73873 1.29009 8.21782 -0.957683 0.269048 -0.872522
3.05786 4.66218 9.62252 -1.599909 1.022086 0.510072
4.58379 2.90753 9.49304 -0.067514 0.921309 1.509525
2.48605 2.65826 8.20088 -0.392626 0.485577 0.373950
0.89963 5.19852 5.49005 0.635697 1.808195 -0.080765
2.54214 0.30722 1.45222 0.638316 0.171969 1.223838
4.84016 7.61672 1.50492 1.665749 -0.984975 -0.649836
2.70458 6.70619 0.25617 1.120447 0.475982 0.255327
0.94325 5.58356 2.86394 0.587739 -0.368683 1.368554
2.87570 0.38370 4.21744 -1.202111 -0.279915 -0.396379
5.25925 7.76148 4.16063 -0.525515 -0.560874 -0.010298
2.92047 6.85333 2.99978 0.370157 1.351938 -0.882229
0.92733 5.20703 0.24344 -0.060862 -0.142350 0.698082
2.82383 0.39493 6.91898 -0.281291 0.655945 -0.779823
4.98371 7.55533 6.84070 0.223119 -0.535192 -0.597204
2.77932 6.88742 5.50752 -1.457170 -1.487289 1.199253
1.09814 5.38311 8.26352 0.378738 -1.317966 -0.300769
2.59135 0.34889 9.52474 0.373419 -0.436133 -0.678548
4.95657 7.60426 9.50602 0.635306 0.500200 0.053021
2.72117 6.98560 8.21236 0.557095 -0.130960 0.130440
5.15749 0.76403 5.57416 2.180690 1.896204 0.500696
7.53506 4.83041 1.48739 0.398497 0.204318 -1.004191
9.17631 3.32963 1.63318 0.546591 -0.027919 -0.746994
6.60148 2.54073 0.25968 0.785164 -0.143327 -0.456956
5.39857 1.03866 2.87913 -0.637922 -1.022908 -1.727768
7.68908 4.98605 4.05004 0.133041 0.893334 1.479950
9.13807 3.27527 4.24438 0.402582 0.376618 0.602252
6.89532 2.75586 2.86366 -0.279974 0.669571 0.099568
4.81923 0.84012 0.08499 0.827782 -0.305468 0.362539
7.50183 4.83590 6.69323 0.630865 -0.309547 1.333897
9.24548 3.46895 6.94168 0.413709 -0.485252 -0.281634
6.77072 2.64195 5.56999 -0.784396 -0.686352 -0.877799
5.35048 1.00047 8.22825 0.205161 -0.489331 0.141942
7.67874 5.11229 9.46074 1.951034 -2.239296 -0.667801
9.18903 3.41709 9.65919 -0.791805 0.687909 -0.617655
6.86887 2.77888 8.22604 -0.180870 0.413251 -0.079012
5.20921 5.10051 5.50537 -1.335056 -0.236987 -0.098961
7.67726 8.84653 1.04217 0.046736 -0.641471 -1.541055
0.98927 7.74177 1.55258 -0.892649 0.032094 1.564596
7.00724 6.78585 10.80144 -1.093546 1.250144 2.843233
5.81146 5.90546 2.83189 0.435494 0.344829 -0.989347
7.50592 0.67030 4.31563 -0.675119 0.581124 0.745160
0.87752 7.72341 4.34791 0.778131 -1.016135 -0.852205
7.70035 7.51363 3.07209 0.856903 1.145476 -0.691233
5.21348 4.92075 0.19457 -0.377988 1.055107 1.080835
7.48381 0.65785 6.87694 -0.962079 -0.151774 0.423069
9.52627 7.60118 6.80752 -0.728177 0.843818 -0.349542
7.08080 6.87544 5.55387 -0.910687 0.186073 0.314113
5.90266 5.78927 8.10430 0.048447 0.431452 -0.526522
7.59946 0.76427 9.45823 -1.063641 0.025565 1.133248
9.58833 7.51183 9.90645 -0.855516 2.017567 -0.216013
7.39668 7.72212 8.44647 0.785192 0.463238 -0.262877
7.16929 8.11179 0.54593 0.143870 0.520662 -0.010352
1.59571 4.50436 8.27173 -1.103901 0.243789 -0.375583
7.67802 0.95436 2.14576 1.562761 -0.757265 0.794555
1.18554 8.61082 8.32998 1.685105 -0.628774 -0.253920
4.76936 4.61663 2.82590 -0.827013 -1.086855 0.160057
4.75403 4.74076 8.29118 0.322248 0.210247 -0.333787
7.27550 8.15701 2.40693 0.284960 -0.503766 0.324944
6.63339 9.01769 8.53986 -0.331003 -0.601264 -0.901079
-----------------------------------------------------------------------------------
total drift: 0.005561 0.003930 0.044882
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.6896027428 eV
energy without entropy= -741.7013361485 energy(sigma->0) = -741.69351388
d Force = 0.1157680E+00[-0.239E+00, 0.470E+00] d Energy = 0.1172285E+00-0.146E-02
d Force = 0.8924134E+00[-0.930E+00, 0.272E+01] d Ewald =-0.1937029E+01 0.283E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 117722 1
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 1741 -------------------------------------------
RANDOM_SEED = 569612804 118364 1
--------------------------------------- Ionic step 1742 -------------------------------------------
RANDOM_SEED = 569612804 119006 1
--------------------------------------- Ionic step 1743 -------------------------------------------
RANDOM_SEED = 569612804 119648 1
--------------------------------------- Ionic step 1744 -------------------------------------------
RANDOM_SEED = 569612804 120290 1
--------------------------------------- Ionic step 1745 -------------------------------------------
RANDOM_SEED = 569612804 120932 1
--------------------------------------- Ionic step 1746 -------------------------------------------
RANDOM_SEED = 569612804 121574 1
--------------------------------------- Ionic step 1747 -------------------------------------------
RANDOM_SEED = 569612804 122216 1
--------------------------------------- Ionic step 1748 -------------------------------------------
RANDOM_SEED = 569612804 122858 1
--------------------------------------- Ionic step 1749 -------------------------------------------
RANDOM_SEED = 569612804 123500 1
--------------------------------------- Ionic step 1750 -------------------------------------------
--------------------------------------------
Iteration 1750( 1) number of electron 519.9999728 magnetization
--------------------------------------------
Iteration 1750( 2) number of electron 519.9999728 magnetization
--------------------------------------------
Iteration 1750( 3) number of electron 519.9999728 magnetization
--------------------------------------------
Iteration 1750( 4) number of electron 519.9999909 magnetization
--------------------------------------------
Iteration 1750( 5) number of electron 519.9999910 magnetization
--------------------------------------------
Iteration 1750( 6) number of electron 519.9999911 magnetization
--------------------------------------------
Iteration 1750( 7) number of electron 519.9999911 magnetization
--------------------------------------------
Iteration 1750( 8) number of electron 519.9999911 magnetization
--------------------------------------------
Iteration 1750( 9) number of electron 519.9999911 magnetization
--------------------------------------------
Iteration 1750( 10) number of electron 519.9999911 magnetization
--------------------------------------------
Iteration 1750( 11) number of electron 519.9999911 magnetization
--------------------------------------------
Iteration 1750( 12) number of electron 519.9999911 magnetization
--------------------------------------------
Iteration 1750( 13) number of electron 519.9999911 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -12.0646448 1.6447831 -12.6625197 5.8189301 -12.5691512 -2.3965411
in kB -22.5308955 3.0716558 -23.6474355 10.8669347 -23.4730684 -4.4755746
external PRESSURE = -14.3688918 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.54 kB
total pressure = -7.82 kB
Total+kin. -15.535 10.039 -17.977 10.550 -24.027 -4.592
energy-cutoff : 400.00
volume of cell : 857.92
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.90848 3.89026 0.15954 -1.516638 0.492518 2.868506
1.45686 1.67370 1.58621 0.972125 0.942656 -0.536199
3.66707 3.74080 2.88710 0.940306 0.666816 -0.556031
1.66473 1.70522 4.25449 -0.267742 0.431204 -0.540188
3.86867 3.99898 5.54058 0.575175 -0.230935 -0.195626
1.48319 1.86740 6.86718 1.273136 -0.111752 1.763580
3.75308 3.79763 8.22735 -1.589558 -0.752341 -0.939216
1.53233 1.83122 9.61366 -0.538101 0.329623 -2.532514
4.38057 8.65077 0.24562 0.661958 -0.493957 -0.674113
1.92371 6.14314 1.58116 0.138009 -0.301387 0.879970
4.08725 8.17943 2.92575 1.821059 -0.176143 -0.604182
1.89344 6.12074 4.17125 0.810341 -0.349244 0.896229
4.74079 8.78671 5.57220 0.186200 -1.438135 0.852808
1.84377 6.13148 6.70346 -0.945675 -0.717132 2.520599
3.92534 8.14587 8.26676 0.817027 0.471057 -1.986958
1.93167 6.13460 9.70958 -0.278932 1.072124 -0.755198
8.73672 4.41638 0.27325 0.458769 -0.610995 -1.809369
5.73476 1.63675 1.39848 0.268170 0.890490 -0.676793
8.14289 3.90058 2.88331 0.515030 -0.580970 0.960151
6.06893 1.96394 4.15998 -1.327181 -1.938985 -1.253656
8.65846 4.37318 5.50767 0.527807 1.578969 1.447528
5.95801 1.92330 6.77640 0.560727 -1.245677 0.458304
8.08140 3.88933 8.22444 1.538819 1.292818 -0.537855
6.02453 1.96105 9.53541 1.110196 -0.706250 1.124642
9.18467 8.86209 0.24509 1.474075 0.537750 0.472188
6.15443 5.70932 1.27190 -1.209106 1.423622 1.029115
9.26811 8.90407 3.06037 -1.489917 0.122384 0.061891
6.75382 6.60740 3.95006 0.030179 1.812833 1.984869
9.25069 8.98286 5.69552 -0.992954 0.243528 0.391367
6.10783 6.06449 6.52882 -1.257279 0.091632 -2.261939
8.87977 8.63420 8.35134 0.011443 -0.445926 0.037219
6.67674 6.53892 9.37363 -0.852668 -0.313535 -0.819516
0.70236 0.93058 5.54425 0.111966 -0.356248 0.532744
2.90037 4.64510 1.48534 0.576312 -0.999475 0.582690
4.47977 2.79809 1.51667 -0.482323 1.774961 -1.234797
2.25523 2.43844 0.26967 0.699078 0.394673 -1.214935
0.67302 0.97889 2.94902 1.436320 0.200642 0.342061
2.96807 4.66719 4.23489 -1.151307 0.045822 -0.366927
4.50620 2.93181 4.20684 1.142601 -0.386524 1.325047
2.46810 2.49959 2.93519 -2.453269 -0.524249 -0.883537
0.52146 0.97941 0.17636 -1.021215 -1.674005 0.768207
2.93915 4.70862 6.85252 0.242580 -0.463083 0.119449
4.56933 2.93423 6.87835 0.001283 0.223314 -0.626374
2.42778 2.53247 5.57149 -1.116964 -0.573139 -0.527753
0.62019 1.43479 8.23111 1.075353 -1.193119 -0.111881
2.96030 4.71743 9.63437 0.164775 -0.584205 0.042110
4.59309 2.98087 9.64050 0.264795 -0.419547 -0.801591
2.49285 2.66503 8.20002 -0.503659 -0.257148 1.094666
0.91492 5.21023 5.52659 -0.917421 0.365836 -1.079804
2.64950 0.35673 1.53302 -0.578587 0.079433 -0.162869
4.98383 7.68318 1.48166 -0.470881 -0.110234 0.911078
2.76527 6.78112 0.26483 -0.527835 0.426299 -0.979169
0.96835 5.58847 2.90516 0.857759 -0.189821 -0.942273
2.87319 0.38927 4.10006 -0.922076 0.282928 1.527191
5.21994 7.76689 4.25044 0.220741 -0.675552 -1.622866
3.01234 6.93306 2.95643 -1.558336 -0.949070 -0.207077
0.87049 5.26914 0.34199 0.401593 0.620222 -0.855079
2.85924 0.41850 6.82991 -0.253709 -0.627041 0.724180
5.03224 7.51318 6.78216 -1.029506 1.831833 0.197885
2.65412 6.77293 5.50390 1.615289 1.576945 -0.685387
1.08506 5.48690 8.20270 -0.576310 -2.297616 0.907225
2.59269 0.36744 9.44754 0.709900 -0.251928 1.254322
4.94966 7.62883 9.51027 1.043932 0.397215 0.907739
2.73357 6.99542 8.23072 0.039835 -0.250077 0.066799
5.27739 0.83979 5.51154 -1.096829 0.409874 0.746570
7.60276 4.84498 1.41913 -0.848160 -0.484304 1.768795
9.26766 3.40484 1.60582 -0.582047 -0.459922 1.297587
6.74153 2.48983 0.20962 -1.556713 -0.501513 1.022136
5.37285 0.98131 2.83982 0.619344 -0.264486 0.794541
7.73435 5.15923 4.15043 0.750469 -2.638202 -1.200963
9.17710 3.30674 4.30205 -0.590484 0.794333 -1.048352
6.92847 2.74739 2.87678 0.308435 1.819732 0.186745
4.91361 0.79006 0.14069 -0.940794 0.303677 -1.490445
7.61509 4.90039 6.80531 0.086165 -0.479694 -0.706006
9.29360 3.46120 6.92785 -1.163875 0.873073 -0.594856
6.67626 2.71443 5.48867 1.009072 1.346237 1.357602
5.45034 0.99891 8.27857 -1.147468 -0.334527 -1.084714
7.72436 5.04339 9.54038 -0.644219 1.172694 -0.011583
9.25618 3.52405 9.62993 0.139549 0.011062 0.426363
6.81461 2.87584 8.17764 -0.722093 -0.654692 0.775466
5.03181 5.22000 5.52309 2.393908 0.294029 1.196478
7.69162 8.85987 0.95162 -0.207627 0.225756 1.704312
0.98924 7.75478 1.62813 -0.963163 0.519593 -0.490444
6.87303 6.81199 0.30254 -0.033299 -0.730232 -2.125044
5.83209 5.95955 2.82618 0.872334 -0.492545 -1.143438
7.42567 0.72153 4.37111 1.462611 -1.074101 -0.233343
0.90118 7.73288 4.24867 -0.136593 -0.153869 0.586888
7.74364 7.56422 2.99146 0.798225 -0.114175 1.107892
5.11335 5.07115 0.27243 0.037227 -0.723409 -0.648389
7.42211 0.65700 6.96019 0.470056 0.857676 -2.056195
9.47398 7.67606 6.74825 0.532279 -0.125115 0.490679
7.10207 6.95143 5.53492 -0.220957 -0.189097 -0.127988
5.98856 5.84748 8.06661 0.205552 -0.031933 3.452454
7.58639 0.75488 9.52543 -0.321137 0.815901 -1.124272
9.47968 7.59975 9.96359 0.883684 -0.226430 -0.138846
7.36981 7.77595 8.53996 0.809639 0.192849 -0.154344
7.15828 8.12729 0.49748 -0.160139 0.090253 0.026547
1.27306 4.47325 8.24487 -0.205849 1.507237 -0.270066
7.81022 1.03066 2.19422 -0.086526 -0.434412 -0.544050
1.26666 8.48827 8.40647 0.180439 0.034024 -0.632385
4.70984 4.70807 2.90213 -0.209527 -0.673127 -0.508554
4.72101 4.70815 8.28003 1.359794 1.359290 0.104582
7.28288 8.00604 2.25509 -0.286444 0.500939 -0.469432
6.67760 8.86808 8.47959 -0.269766 0.222253 -0.284796
-----------------------------------------------------------------------------------
total drift: -0.009417 -0.010601 0.027814
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.5368479188 eV
energy without entropy= -741.5618694169 energy(sigma->0) = -741.54518842
d Force =-0.2778345E-01[-0.111E+02, 0.110E+02] d Energy =-0.1527548E+00 0.125E+00
d Force =-0.3185401E+02[-0.127E+03, 0.632E+02] d Ewald =-0.7386363E+02 0.420E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 124142 1
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 1751 -------------------------------------------
RANDOM_SEED = 569612804 124784 1
--------------------------------------- Ionic step 1752 -------------------------------------------
RANDOM_SEED = 569612804 125426 1
--------------------------------------- Ionic step 1753 -------------------------------------------
RANDOM_SEED = 569612804 126068 1
--------------------------------------- Ionic step 1754 -------------------------------------------
RANDOM_SEED = 569612804 126710 1
--------------------------------------- Ionic step 1755 -------------------------------------------
RANDOM_SEED = 569612804 127352 1
--------------------------------------- Ionic step 1756 -------------------------------------------
RANDOM_SEED = 569612804 127994 1
--------------------------------------- Ionic step 1757 -------------------------------------------
RANDOM_SEED = 569612804 128636 1
--------------------------------------- Ionic step 1758 -------------------------------------------
RANDOM_SEED = 569612804 129278 1
--------------------------------------- Ionic step 1759 -------------------------------------------
RANDOM_SEED = 569612804 129920 1
--------------------------------------- Ionic step 1760 -------------------------------------------
--------------------------------------------
Iteration 1760( 1) number of electron 519.9999911 magnetization
--------------------------------------------
Iteration 1760( 2) number of electron 519.9999911 magnetization
--------------------------------------------
Iteration 1760( 3) number of electron 519.9999911 magnetization
--------------------------------------------
Iteration 1760( 4) number of electron 519.9999940 magnetization
--------------------------------------------
Iteration 1760( 5) number of electron 519.9999941 magnetization
--------------------------------------------
Iteration 1760( 6) number of electron 519.9999943 magnetization
--------------------------------------------
Iteration 1760( 7) number of electron 519.9999943 magnetization
--------------------------------------------
Iteration 1760( 8) number of electron 519.9999943 magnetization
--------------------------------------------
Iteration 1760( 9) number of electron 519.9999943 magnetization
--------------------------------------------
Iteration 1760( 10) number of electron 519.9999943 magnetization
--------------------------------------------
Iteration 1760( 11) number of electron 519.9999943 magnetization
--------------------------------------------
Iteration 1760( 12) number of electron 519.9999943 magnetization
--------------------------------------------
Iteration 1760( 13) number of electron 519.9999943 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -17.4323976 -4.6118537 -11.3672494 -10.1737310 -8.6615549 -2.9659835
in kB -32.4253779 -8.5783438 -21.1438132 -18.9237924 -16.1110479 -5.5169196
external PRESSURE = -20.7158449 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.14 kB
total pressure = -14.57 kB
Total+kin. -25.872 -1.727 -16.124 -19.671 -15.099 -5.339
energy-cutoff : 400.00
volume of cell : 861.36
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.83427 3.95757 0.19101 0.082011 -1.162958 -0.579753
1.55154 1.67170 1.55768 -1.798351 0.033796 -0.090935
3.74765 3.76337 2.86763 -2.203312 -1.470308 -0.247784
1.62172 1.76276 4.19893 -1.510303 -1.376997 0.694754
3.84527 3.94431 5.49281 0.919943 0.783443 1.349872
1.48585 1.90098 6.89269 1.244609 -0.947514 -0.118207
3.78220 3.90634 8.23402 -0.768021 -2.932051 -0.843750
1.61013 1.78209 9.55762 0.172671 0.337182 0.039544
4.37850 8.65243 0.22773 1.218585 0.232797 -0.495505
1.96722 6.15417 1.60122 -1.382091 0.718513 -0.371608
4.10111 8.21868 2.85571 0.249926 0.074918 1.920628
1.90585 6.15926 4.15821 -0.650288 -0.086228 0.420291
4.75199 8.81550 5.60418 -1.461973 0.526912 -2.090571
1.82959 6.11700 6.72505 -0.132879 0.573022 -0.217782
3.99699 8.17617 8.19320 0.264160 1.405185 0.800434
1.98195 6.21393 9.71802 -1.592622 1.227674 -0.575058
8.83067 4.39227 0.23126 -1.610267 2.437304 3.052229
5.73349 1.67562 1.35179 -1.699888 -1.204842 2.267682
8.18694 3.89880 2.95651 -0.653846 -0.756593 -0.379923
5.99835 1.90065 4.18401 1.624051 0.386408 -0.173398
8.68089 4.41887 5.58293 0.011432 0.329605 -1.321122
6.00415 1.97870 6.81709 0.065092 0.436892 -0.493932
8.21370 3.97650 8.26590 -2.208878 0.503689 -0.443661
6.09852 1.94882 9.55354 -1.231486 -1.184992 -0.629972
9.17997 8.92915 0.32342 1.875063 -0.262329 -0.077260
6.12578 5.69305 1.28303 2.105601 1.836074 0.242173
9.18415 8.94867 3.11403 0.348326 -0.164440 -0.346125
6.77681 6.64148 3.99217 -0.616200 -0.357616 0.801269
9.28487 9.02805 5.70582 0.612675 -0.658091 0.447414
6.09568 6.16317 6.58484 0.110966 -0.899284 -0.690701
8.89198 8.65597 8.38519 1.750942 0.451606 -0.713151
6.67891 6.57277 9.41695 -0.022476 0.571380 -1.217450
0.66785 0.91317 5.52709 0.789143 0.374773 0.743839
2.88361 4.66208 1.43738 1.016830 -0.401593 1.821257
4.49040 2.96329 1.42603 0.119261 -1.191862 1.402935
2.31132 2.45309 0.17569 -0.755657 -0.186465 0.630608
0.74444 0.91239 2.96109 0.830456 0.007363 0.129815
2.87193 4.56748 4.20049 0.629411 1.021672 0.137945
4.50485 2.85834 4.32944 -0.317179 0.650523 -2.498623
2.32409 2.49157 2.83258 2.490601 2.006989 0.421267
0.51355 0.89673 0.25011 0.305093 0.647754 -1.220304
2.95086 4.67734 6.83541 -0.974478 1.135624 -0.371876
4.49934 2.95466 6.74458 0.636948 1.019789 2.280828
2.30905 2.57085 5.54334 0.122067 -0.081041 -0.027417
0.72672 1.39858 8.25286 -1.075661 -1.699429 -0.636784
2.88775 4.76280 9.70342 0.855699 -0.369847 -1.086844
4.56673 2.92200 9.56184 -0.310668 2.426831 0.664002
2.42667 2.77131 8.31426 0.772065 0.214791 -1.146818
0.81805 5.29256 5.51293 1.322067 0.610283 -0.351817
2.70887 0.39234 1.56075 -1.222596 0.925789 -0.931699
4.96723 7.79400 1.51425 1.098191 -2.059744 -0.389505
2.73166 6.92742 0.23340 0.132053 -0.303605 0.516481
1.00395 5.53871 2.86424 1.147191 0.615327 -0.155964
2.87843 0.38679 4.20594 -0.798511 0.618145 -0.284034
5.16579 7.73150 4.13388 1.417467 0.231650 1.737951
2.91728 6.99308 2.84622 0.166420 -0.704642 0.926486
0.85576 5.38337 0.30454 -0.208734 -1.656062 -0.175683
2.79915 0.45802 6.85307 0.183123 -0.556727 0.889847
5.02620 7.68518 6.78770 0.584783 -1.386771 1.381134
2.70334 6.86800 5.47487 -0.203823 -1.181087 0.767137
0.98617 5.42333 8.16975 0.487878 1.154228 0.819529
2.62278 0.32227 9.53446 -0.664350 0.778023 -0.599797
5.04875 7.77491 9.56177 0.107546 -0.882711 -1.486559
2.83510 6.98726 8.24753 -0.840142 -1.009588 -0.125692
5.19310 0.94378 5.58066 0.615207 -0.884145 -0.713123
7.56988 4.80269 1.48761 0.398155 0.229525 -0.663611
9.24693 3.37798 1.69232 0.522543 0.023949 -1.617645
6.71308 2.39271 0.31454 0.464702 1.579317 -1.267012
5.45928 0.88128 2.83452 -0.371161 2.042631 -0.331844
7.84694 5.09110 4.13144 -1.696539 1.208030 0.167235
9.23525 3.38694 4.27133 0.085664 -0.490374 0.427398
6.84257 2.88030 2.94105 -0.260250 -0.175535 0.662283
4.83520 0.85608 0.09975 0.536700 0.165375 -0.150708
7.68583 4.92445 6.85023 -1.303764 0.746562 0.629171
9.25212 3.44912 6.91821 0.142989 -0.047093 0.440478
6.72580 2.84172 5.50757 -0.356488 -1.472200 0.914985
5.40229 1.08871 8.14043 0.361515 -0.882203 0.267446
7.68580 5.08877 9.60755 0.596590 0.754511 -0.528142
9.26589 3.57964 9.62286 0.817473 -1.439149 -0.198848
6.78537 2.98195 8.35944 1.785045 0.424461 -1.551652
5.15955 5.29690 5.60416 -0.792260 -1.398350 -0.376661
7.69472 8.92918 1.05529 0.135785 0.941082 0.594657
0.89417 7.83103 1.65355 -0.450593 -0.732024 -0.576917
6.78693 6.87291 0.23193 0.543639 -0.857518 2.368301
5.84869 6.03776 2.80381 0.770788 -0.973660 -0.119701
7.45384 0.67979 4.40191 -0.500447 0.120346 -0.346585
0.84486 7.68834 4.23825 0.062517 -0.314346 0.958551
7.74155 7.58617 3.02002 0.689968 0.059067 0.879877
5.11882 5.07126 0.27727 -1.261177 -0.774004 -1.367013
7.52100 0.68316 6.85956 -0.867449 0.800679 1.274622
9.56150 7.72357 6.83261 0.290774 -0.015116 0.063284
7.14003 6.95678 5.57461 -0.448843 0.588333 -0.130574
5.98157 5.91783 8.16761 -0.291800 0.140681 -0.818093
7.50521 0.79747 9.49489 0.745524 0.095305 0.359497
9.51178 7.65356 9.97323 -0.689076 0.899393 0.087589
7.36922 7.86399 8.51478 0.139190 -0.626912 -0.811188
7.22269 8.25052 0.54084 -1.212235 -0.957214 -0.366076
1.41600 4.56949 8.28758 0.418725 -1.391413 -0.072217
7.92120 1.17236 2.35129 -1.084205 0.033766 -1.381945
1.30046 8.44076 8.53145 -0.573484 0.693454 -1.152797
4.78375 4.63852 2.97654 0.923026 0.799724 -0.137820
4.67402 4.94364 8.31676 0.345664 0.176980 0.086725
7.14066 8.07477 2.42947 -0.252496 0.467508 -0.411074
6.70479 8.72062 8.14930 0.070498 0.267155 1.166771
-----------------------------------------------------------------------------------
total drift: 0.006079 -0.002884 -0.042091
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.7853061444 eV
energy without entropy= -740.7970750316 energy(sigma->0) = -740.78922911
d Force =-0.5919344E+00[-0.114E+02, 0.102E+02] d Energy =-0.7515418E+00 0.160E+00
d Force =-0.3555359E+02[-0.119E+03, 0.479E+02] d Ewald =-0.7581734E+02 0.403E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 130562 1
maximum distance moved by ions : 0.16E-01
--------------------------------------- Ionic step 1761 -------------------------------------------
RANDOM_SEED = 569612804 131204 1
--------------------------------------- Ionic step 1762 -------------------------------------------
RANDOM_SEED = 569612804 131846 1
--------------------------------------- Ionic step 1763 -------------------------------------------
RANDOM_SEED = 569612804 132488 1
--------------------------------------- Ionic step 1764 -------------------------------------------
RANDOM_SEED = 569612804 133130 1
--------------------------------------- Ionic step 1765 -------------------------------------------
RANDOM_SEED = 569612804 133772 1
--------------------------------------- Ionic step 1766 -------------------------------------------
RANDOM_SEED = 569612804 134414 1
--------------------------------------- Ionic step 1767 -------------------------------------------
RANDOM_SEED = 569612804 135056 1
--------------------------------------- Ionic step 1768 -------------------------------------------
RANDOM_SEED = 569612804 135698 1
--------------------------------------- Ionic step 1769 -------------------------------------------
--------------------------------------------
Iteration 1769( 1) number of electron 519.9999943 magnetization
--------------------------------------------
Iteration 1769( 2) number of electron 519.9999943 magnetization
--------------------------------------------
Iteration 1769( 3) number of electron 519.9999943 magnetization
--------------------------------------------
Iteration 1769( 4) number of electron 519.9999810 magnetization
--------------------------------------------
Iteration 1769( 5) number of electron 519.9999812 magnetization
--------------------------------------------
Iteration 1769( 6) number of electron 519.9999814 magnetization
--------------------------------------------
Iteration 1769( 7) number of electron 519.9999814 magnetization
--------------------------------------------
Iteration 1769( 8) number of electron 519.9999814 magnetization
--------------------------------------------
Iteration 1769( 9) number of electron 519.9999814 magnetization
--------------------------------------------
Iteration 1769( 10) number of electron 519.9999814 magnetization
--------------------------------------------
Iteration 1769( 11) number of electron 519.9999814 magnetization
--------------------------------------------
Iteration 1769( 12) number of electron 519.9999814 magnetization
--------------------------------------------
Iteration 1769( 13) number of electron 519.9999814 magnetization
--------------------------------------------
Iteration 1769( 14) number of electron 519.9999814 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -20.8804649 -12.9072223 -6.2777327 -11.9666949 -10.4136089 -6.9080663
in kB -38.8315952 -24.0036815 -11.6747580 -22.2545741 -19.3662854 -12.8469953
external PRESSURE = -24.8366782 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.60 kB
total pressure = -17.24 kB
Total+kin. -32.201 -15.373 -4.135 -23.576 -18.499 -11.559
energy-cutoff : 400.00
volume of cell : 861.52
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79188 3.99993 0.18270 0.597381 -0.210462 0.424732
1.49867 1.72150 1.50352 -0.222990 -0.693789 0.397245
3.67725 3.79294 2.88808 1.873032 1.986410 0.013410
1.59343 1.82572 4.20098 -1.528188 -0.839266 -1.542909
3.87253 3.98138 5.53230 0.070797 1.767733 -0.712455
1.51702 1.82808 6.84631 -0.526465 -0.893299 2.047061
3.84188 3.91425 8.20445 -1.257972 0.162073 0.072762
1.64479 1.82594 9.48433 -0.815395 1.088803 0.933734
4.36623 8.67113 0.22429 0.114255 0.165054 0.622085
1.93525 6.17376 1.56630 0.818074 0.255628 -0.003745
4.06735 8.30703 2.98272 -0.684682 -1.770668 -2.817014
1.86967 6.23475 4.15932 0.617439 -1.291148 0.163199
4.73204 8.79242 5.52996 -0.283926 0.033091 1.913535
1.81434 6.18342 6.72017 0.442792 -0.295498 1.285628
4.06154 8.26540 8.21163 -2.089362 -0.462816 0.370885
1.92219 6.28414 9.66403 1.078217 -0.596159 -0.437731
8.79296 4.44396 0.30710 0.316454 0.132501 -0.890810
5.69718 1.81465 1.42197 -1.279894 -0.294579 -0.839587
8.11483 3.83755 2.96213 1.255045 1.680389 0.436976
6.01078 1.92347 4.15478 0.174198 -0.192213 2.295130
8.73116 4.53706 5.59684 -1.034597 -0.036000 -1.226262
6.00585 2.01136 6.77519 -0.013721 -1.059172 1.798171
8.21610 4.08278 8.22844 -1.046293 -0.873717 0.921605
6.01365 1.98501 9.54539 0.568218 -0.093005 -0.435912
9.21412 8.97001 0.32373 0.214243 1.812111 -0.046053
6.14974 5.76042 1.27784 -1.724550 -1.137231 -0.945715
9.20309 8.95809 3.11214 -0.483377 -0.274299 0.914300
6.72988 6.65463 4.03292 0.354803 0.017416 -0.485229
9.28387 9.02795 5.75230 -0.875167 0.816278 -0.678654
6.03808 6.16383 6.62234 0.099448 -0.942648 -1.292001
8.91622 8.75353 8.37887 0.607289 0.755641 -0.122232
6.69750 6.60133 9.42946 -1.007995 -0.091564 -1.098532
0.67651 0.88374 5.48483 -0.117673 0.016889 1.180613
2.98138 4.68244 1.54540 -1.211219 1.443425 -1.054814
4.44958 3.01586 1.52765 0.974850 -2.769617 -1.726831
2.29693 2.40665 0.19813 0.689959 1.854162 -0.636088
0.73568 0.97845 2.90872 0.459047 -0.253810 0.823457
2.90024 4.70413 4.20635 1.395763 -0.812232 0.610816
4.43825 2.86009 4.20750 0.185843 0.906856 1.285585
2.37877 2.63750 2.79994 -1.227589 -1.629939 1.243586
0.56150 0.89688 0.16680 -1.386814 -0.387772 0.088694
2.86354 4.76942 6.76822 0.659740 -1.316679 -0.047626
4.54759 3.04321 6.83835 -0.091136 0.437839 -0.092272
2.25361 2.52060 5.55754 2.066065 1.404681 -0.644835
0.74703 1.31146 8.22704 0.181611 0.591555 -1.894666
2.96374 4.85334 9.61688 0.013548 -0.871283 1.302387
4.58496 3.09163 9.55764 0.695096 0.240996 0.568634
2.54462 2.77570 8.29059 -1.107802 -0.932171 -1.245136
0.84304 5.34853 5.43335 0.271290 0.788673 0.696846
2.59658 0.36865 1.49266 0.020573 0.926079 1.228403
4.83545 7.73151 1.52617 1.146075 -0.196579 0.403370
2.73123 6.96145 0.25007 -0.794936 -0.753532 -0.241079
1.08781 5.56759 2.83838 -1.266089 -0.297036 -0.155582
2.78625 0.41076 4.21335 0.753365 -0.243747 -0.416635
5.19764 7.74118 4.23645 -0.710843 0.866190 -0.083345
2.85448 7.02527 2.94074 1.260396 1.159020 0.042981
0.95566 5.32849 0.23863 -1.641462 -0.815224 1.028851
2.73117 0.44617 6.90532 1.289467 -0.802719 -0.617033
5.13319 7.71745 6.92521 -1.492987 0.445948 -1.238398
2.66998 6.87621 5.49937 0.686238 0.733623 0.462577
1.06060 5.32144 8.21417 -1.270803 2.866041 -0.509427
2.58525 0.38904 9.56614 1.270847 -1.087960 -1.636208
5.00048 7.75916 9.51317 1.029823 -0.088987 0.510127
2.82352 6.96611 8.22973 -0.357122 0.916487 -0.260278
5.14535 0.92104 5.57433 0.526554 0.215079 -0.955475
7.52084 4.79615 1.52966 1.873092 -0.153408 -0.953719
9.23776 3.34691 1.62160 -0.946239 1.134369 0.444160
6.71437 2.52872 0.33990 -1.112003 -0.020303 -0.869571
5.45200 1.02354 2.83919 -0.964802 -0.403795 -0.162829
7.74355 5.14901 4.11570 0.340517 -0.716438 0.722099
9.27716 3.43975 4.29143 -1.273577 0.369861 -0.155974
6.82068 2.90550 3.08898 0.258427 0.262380 -1.471993
4.88186 0.98377 10.75332 0.520938 0.270405 0.317699
7.64475 5.02321 6.86815 0.616210 -0.087229 -0.728960
9.28350 3.53700 6.92944 0.203658 -0.322905 0.094989
6.67814 2.80774 5.54273 0.211095 -0.313160 -1.118197
5.41234 1.13279 8.09909 -0.411180 -0.371423 1.874752
7.77972 5.17903 9.62542 0.405420 0.317766 -0.346874
0.34319 3.17654 9.52110 -1.912468 1.477205 0.719110
6.85407 3.02151 8.28154 0.512955 -0.060277 -0.108942
5.15262 5.20964 5.62675 -0.087490 0.110112 0.008399
7.64309 9.03497 1.02285 0.957174 0.165683 1.626402
0.80360 7.79123 1.59192 -0.134744 -0.269519 0.839841
6.74339 6.92509 0.32217 1.486216 -0.014243 -1.147361
5.88778 6.11121 2.74872 0.847406 0.721832 2.900914
7.47566 0.70085 4.38409 0.108216 0.219772 1.212183
0.76393 7.58412 4.30149 -0.202788 2.071305 -0.269673
7.73420 7.69212 3.17415 -0.322637 0.802461 -2.390053
5.15227 5.03539 0.23587 0.522603 0.794916 0.005528
7.43686 0.73018 6.89708 0.878999 0.149668 -0.238828
9.53247 7.81246 6.91792 0.383213 -1.682689 -1.098002
7.03264 6.99174 5.62213 0.362876 0.350616 -0.804309
5.98792 5.88428 8.16860 0.701454 0.234131 2.281958
7.52683 0.88338 9.50914 0.284880 -0.702545 -0.188502
9.54490 7.78519 9.96500 -0.546292 -1.235510 -0.755783
7.34880 7.85917 8.44255 1.339603 -0.333831 0.955192
7.03050 8.38051 0.67216 -0.701826 -0.834261 -1.146056
1.45947 4.46502 8.04321 0.913409 -1.250406 0.461556
7.78449 1.16004 2.41692 -0.140696 -0.208205 -1.569440
1.34280 8.47422 8.37419 -0.902703 0.377280 -0.282274
4.92814 4.64358 2.74042 -1.704523 -1.049595 1.113670
4.49748 5.15796 8.29839 0.146674 -0.788939 -0.626352
7.37419 8.06964 2.23834 0.507480 -0.621912 1.927374
6.72621 8.71188 8.33716 -0.241216 0.438603 -0.130806
-----------------------------------------------------------------------------------
total drift: 0.004116 0.007624 -0.001860
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.8365386473 eV
energy without entropy= -740.8612050849 energy(sigma->0) = -740.84476079
d Force =-0.2200839E-01[-0.975E+01, 0.970E+01] d Energy = 0.5123250E-01-0.732E-01
d Force = 0.3165679E+01[-0.590E+02, 0.653E+02] d Ewald =-0.3819192E+01 0.698E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 136340 1
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 1770 -------------------------------------------
RANDOM_SEED = 569612804 136982 1
--------------------------------------- Ionic step 1771 -------------------------------------------
RANDOM_SEED = 569612804 137624 1
--------------------------------------- Ionic step 1772 -------------------------------------------
RANDOM_SEED = 569612804 138266 1
--------------------------------------- Ionic step 1773 -------------------------------------------
RANDOM_SEED = 569612804 138908 1
--------------------------------------- Ionic step 1774 -------------------------------------------
RANDOM_SEED = 569612804 139550 1
--------------------------------------- Ionic step 1775 -------------------------------------------
RANDOM_SEED = 569612804 140192 1
--------------------------------------- Ionic step 1776 -------------------------------------------
RANDOM_SEED = 569612804 140834 1
--------------------------------------- Ionic step 1777 -------------------------------------------
RANDOM_SEED = 569612804 141476 1
--------------------------------------- Ionic step 1778 -------------------------------------------
RANDOM_SEED = 569612804 142118 1
--------------------------------------- Ionic step 1779 -------------------------------------------
--------------------------------------------
Iteration 1779( 1) number of electron 519.9999814 magnetization
--------------------------------------------
Iteration 1779( 2) number of electron 519.9999814 magnetization
--------------------------------------------
Iteration 1779( 3) number of electron 519.9999814 magnetization
--------------------------------------------
Iteration 1779( 4) number of electron 519.9999932 magnetization
--------------------------------------------
Iteration 1779( 5) number of electron 519.9999932 magnetization
--------------------------------------------
Iteration 1779( 6) number of electron 519.9999932 magnetization
--------------------------------------------
Iteration 1779( 7) number of electron 519.9999931 magnetization
--------------------------------------------
Iteration 1779( 8) number of electron 519.9999931 magnetization
--------------------------------------------
Iteration 1779( 9) number of electron 519.9999931 magnetization
--------------------------------------------
Iteration 1779( 10) number of electron 519.9999932 magnetization
--------------------------------------------
Iteration 1779( 11) number of electron 519.9999931 magnetization
--------------------------------------------
Iteration 1779( 12) number of electron 519.9999931 magnetization
--------------------------------------------
Iteration 1779( 13) number of electron 519.9999931 magnetization
--------------------------------------------
Iteration 1779( 14) number of electron 519.9999931 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -5.7744387 -6.2940546 -16.1838732 -10.7519287 -5.9886982 -5.9602867
in kB -10.7366604 -11.7028044 -30.0913663 -19.9915201 -11.1350422 -11.0822155
external PRESSURE = -17.5102770 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.04 kB
total pressure = -11.47 kB
Total+kin. -4.355 -5.719 -24.329 -19.588 -10.602 -11.561
energy-cutoff : 400.00
volume of cell : 861.69
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.81318 3.97164 0.22466 -0.222331 0.627576 -0.554100
1.42768 1.71674 1.50411 0.308375 0.450684 0.717579
3.68455 3.93765 2.95675 -0.532378 -1.278341 -1.229801
1.54311 1.82658 4.20956 -0.705241 -1.523540 -1.123884
3.88574 4.09228 5.51314 0.621669 -0.236804 0.853365
1.57874 1.75611 6.80492 0.138490 0.922886 -0.666409
3.80954 3.92629 8.14953 -0.785295 -0.283655 0.887549
1.56567 1.93752 9.40474 0.321354 -0.477732 0.813685
4.42693 8.76528 0.21615 0.887096 -1.266062 0.151347
1.83080 6.20921 1.55308 0.019041 -0.303810 1.148205
4.07475 8.32304 2.84001 -0.493392 -0.959209 2.993161
1.92319 6.28879 4.20307 0.484191 -0.251638 -0.805034
4.74145 8.76799 5.63051 -1.356487 0.586573 -2.146735
1.87244 6.30109 6.76893 0.859123 -1.411955 -0.977758
3.96825 8.23663 8.26831 1.592837 -0.722080 -0.018238
1.87659 6.27468 9.62835 -0.702797 -1.297552 0.829513
8.78833 4.49541 0.26224 -0.882083 0.361510 0.126752
5.64948 1.84141 1.36789 -0.058170 -0.628402 2.136452
8.13507 3.93752 2.88572 -0.145684 0.718257 1.564974
6.08436 1.95172 4.20315 -0.737005 0.130209 -0.431943
8.77980 4.61783 5.55217 -0.644519 0.067757 -0.325245
5.93784 1.98769 6.81889 0.591009 -0.627563 -0.752509
8.17273 4.10486 8.22748 0.486372 0.721174 -1.006228
6.02526 2.04522 9.50051 -0.375244 0.562285 0.106507
9.17639 9.01053 0.32577 1.788596 -1.145678 1.121044
6.08142 5.77132 1.27975 0.035669 0.364289 0.507328
9.18221 8.94949 3.13850 -0.562720 1.578435 -1.379837
6.75315 6.77954 4.04224 -0.414427 -0.967524 0.274470
9.21810 9.03085 5.71167 1.090209 1.313592 1.500352
6.01559 6.12961 6.60011 1.207479 0.239360 1.500690
8.83895 8.85739 8.39563 0.568365 -1.806192 -1.613030
6.72728 6.65851 9.41323 -0.006080 0.187631 2.204850
0.57414 0.92153 5.61609 0.990117 -0.208786 -1.071261
3.04609 4.84553 1.50361 -1.113093 -0.892226 1.117804
4.41534 2.95461 1.47810 -0.718686 0.393230 0.612527
2.30363 2.46348 0.16373 -0.641955 -0.123114 -0.317232
0.67958 0.98524 2.92491 -0.146127 -0.863921 0.206750
2.96089 4.77240 4.30768 -1.213685 1.406971 -1.808541
4.31687 2.98761 4.25707 2.400932 -0.587335 0.275793
2.24677 2.62352 2.85465 0.927652 0.869441 -0.741117
0.51214 0.87361 0.11546 0.484007 0.308588 0.218776
2.85607 4.76005 6.78566 -0.428101 -0.331291 -0.531339
4.57151 3.07798 6.77556 -0.121660 -0.508310 1.237696
2.34165 2.48323 5.51371 -0.366152 0.761699 0.712247
0.75405 1.31896 8.08973 -0.032529 0.092462 2.465716
2.99262 4.80236 9.61856 -0.677910 0.069991 -0.615667
4.67231 3.25142 9.55105 0.406945 -2.075258 -1.342626
2.60800 2.65513 8.19457 -0.903400 0.286311 0.005937
0.89488 5.47202 5.35794 -0.239362 -1.103001 1.786374
2.59831 0.35908 1.52232 0.050446 1.697949 -1.606602
4.88418 7.69393 1.49980 0.831151 0.636040 -1.286491
2.58848 6.87360 0.24200 1.121904 1.382933 -0.679042
0.99582 5.63803 2.88310 1.345012 -0.392896 -0.039518
2.74175 0.44150 4.18029 1.050235 -0.682946 0.131707
5.16949 7.82724 4.18263 0.326158 0.379353 0.087208
2.88494 7.12298 2.90862 -0.646586 -0.956421 0.417078
0.86363 5.27611 0.24558 1.180544 0.292000 1.039152
2.84840 0.38347 6.90554 -0.601646 0.677140 -0.836690
5.07983 7.66392 6.90308 -0.906348 -0.523588 0.564561
2.82854 7.01014 5.52158 -1.344097 -0.955716 0.722175
1.05588 5.34898 8.20652 -0.341009 2.833900 -0.136221
2.73187 0.37267 9.42612 -1.128394 0.728658 0.862143
5.08241 7.71365 9.55462 -0.010163 0.532293 0.059197
2.76632 7.02562 8.29182 -0.394469 0.421285 -1.000685
5.19909 0.91444 5.53702 -0.370546 -0.063749 0.346912
7.62456 4.85395 1.46478 -1.415732 0.482168 0.619422
9.19092 3.37498 1.56898 0.466861 -0.313082 0.352820
6.63577 2.55607 0.28244 0.459148 0.426473 -0.845492
5.40498 1.11601 2.86536 -0.287663 -0.470047 -0.926125
7.79227 5.21479 4.15607 -0.599302 0.346866 0.171657
9.14330 3.47334 4.27613 1.004312 -0.667348 0.352129
6.82456 2.94031 2.99257 0.360455 0.418758 -0.394016
4.93412 1.05335 10.73296 -1.111623 -0.861075 -0.001728
7.65319 5.07415 6.83969 0.462894 0.012238 -0.937838
9.29539 3.54495 6.92687 -0.272268 1.334766 -0.303393
6.67348 2.78253 5.53127 -0.129492 -0.116065 0.618468
5.40665 1.01107 8.21059 0.059548 2.589412 0.197936
7.87796 5.31561 9.60427 -0.036614 -1.813158 -1.517506
9.34340 3.62314 9.61752 -0.767822 -0.997545 -0.744670
6.86181 3.03902 8.20425 -0.387034 -1.199756 1.004354
5.13989 5.23795 5.61394 0.015188 -0.123281 -0.341435
7.60483 9.04202 1.05234 1.369400 0.071158 0.771217
0.74795 7.69313 1.65881 -0.068551 1.224048 -1.302637
6.91735 6.84539 0.36473 -0.547987 0.466901 -1.375506
5.91864 6.07036 2.87336 0.386493 -0.707971 -1.943559
7.48388 0.77360 4.38785 -0.436342 -0.082571 -0.523147
0.74388 7.66958 4.31013 0.825474 0.635261 -0.527272
7.73953 7.69256 3.11628 -0.156673 2.121293 -1.850078
5.16593 4.98023 0.17480 1.630518 2.160544 2.018433
7.45404 0.74552 6.91389 -0.275294 -0.046943 -0.323623
9.61328 7.76911 6.76530 -0.877725 0.771737 1.929196
6.93586 7.11807 5.62827 1.095389 -0.343863 -0.234097
6.05656 5.91122 8.23421 -0.726116 -0.758914 -1.794314
7.56245 0.85786 9.54005 -1.242169 1.418352 0.529070
9.46839 7.66936 9.97521 -0.398742 1.937191 -0.351856
7.40821 7.89793 8.46805 0.643147 -0.732933 0.699565
7.24504 8.66187 0.26708 -2.156244 -1.089647 -0.772500
1.58414 4.55356 8.29631 0.315480 -1.178442 -0.313634
7.90107 1.15019 2.12074 -0.052204 -1.156052 0.639936
1.14672 8.62506 8.42237 1.151614 -0.587373 -0.385292
4.84382 4.76545 2.95603 -0.247891 -0.550169 -0.231062
4.52703 5.07854 7.91665 0.655543 0.327338 0.597920
7.26855 8.13125 2.25837 0.869497 -0.742592 1.117278
6.75412 8.71221 8.53979 -0.695781 0.663378 -0.937721
-----------------------------------------------------------------------------------
total drift: 0.026897 0.015222 0.004690
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.6640238034 eV
energy without entropy= -740.6988545878 energy(sigma->0) = -740.67563406
d Force =-0.6016648E-01[-0.112E+02, 0.110E+02] d Energy =-0.1725148E+00 0.112E+00
d Force = 0.3284607E+02[-0.527E+02, 0.118E+03] d Ewald = 0.2519636E+02 0.765E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 142760 1
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 1780 -------------------------------------------
RANDOM_SEED = 569612804 143402 1
--------------------------------------- Ionic step 1781 -------------------------------------------
RANDOM_SEED = 569612804 144044 1
--------------------------------------- Ionic step 1782 -------------------------------------------
RANDOM_SEED = 569612804 144686 1
--------------------------------------- Ionic step 1783 -------------------------------------------
RANDOM_SEED = 569612804 145328 1
--------------------------------------- Ionic step 1784 -------------------------------------------
RANDOM_SEED = 569612804 145970 1
--------------------------------------- Ionic step 1785 -------------------------------------------
RANDOM_SEED = 569612804 146612 1
--------------------------------------- Ionic step 1786 -------------------------------------------
RANDOM_SEED = 569612804 147254 1
--------------------------------------- Ionic step 1787 -------------------------------------------
RANDOM_SEED = 569612804 147896 1
--------------------------------------- Ionic step 1788 -------------------------------------------
RANDOM_SEED = 569612804 148538 1
--------------------------------------- Ionic step 1789 -------------------------------------------
--------------------------------------------
Iteration 1789( 1) number of electron 519.9999931 magnetization
--------------------------------------------
Iteration 1789( 2) number of electron 519.9999931 magnetization
--------------------------------------------
Iteration 1789( 3) number of electron 519.9999931 magnetization
--------------------------------------------
Iteration 1789( 4) number of electron 519.9999713 magnetization
--------------------------------------------
Iteration 1789( 5) number of electron 519.9999714 magnetization
--------------------------------------------
Iteration 1789( 6) number of electron 519.9999714 magnetization
--------------------------------------------
Iteration 1789( 7) number of electron 519.9999714 magnetization
--------------------------------------------
Iteration 1789( 8) number of electron 519.9999714 magnetization
--------------------------------------------
Iteration 1789( 9) number of electron 519.9999714 magnetization
--------------------------------------------
Iteration 1789( 10) number of electron 519.9999714 magnetization
--------------------------------------------
Iteration 1789( 11) number of electron 519.9999714 magnetization
--------------------------------------------
Iteration 1789( 12) number of electron 519.9999714 magnetization
--------------------------------------------
Iteration 1789( 13) number of electron 519.9999714 magnetization
--------------------------------------------
Iteration 1789( 14) number of electron 519.9999714 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -16.0616464 -11.8645110 -5.7345603 -6.2640902 -8.6595822 -6.1703563
in kB -29.8958767 -22.0836613 -10.6738564 -11.6594814 -16.1182606 -11.4850125
external PRESSURE = -20.8844648 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.44 kB
total pressure = -14.45 kB
Total+kin. -22.382 -16.845 -4.111 -12.024 -16.901 -11.546
energy-cutoff : 400.00
volume of cell : 860.77
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.81096 3.96493 0.16721 -0.033544 0.767687 1.354698
1.40279 1.78126 1.50674 1.201535 -0.969017 0.026530
3.67915 3.98062 2.88868 0.047837 -0.947388 0.352000
1.52341 1.80400 4.12102 0.223382 0.011538 1.544725
3.89923 4.08297 5.51566 0.363742 -0.212873 0.339630
1.54340 1.76494 6.77257 0.770906 0.961081 0.766012
3.70931 3.92678 8.22051 0.039992 -1.297803 -2.271939
1.55190 1.97020 9.37768 0.795762 -0.826663 2.184780
4.48440 8.74115 0.20703 -1.278166 -0.386808 -0.146047
1.74767 6.22755 1.59542 1.252216 0.030483 -0.003455
4.06195 8.25890 2.88496 0.125469 1.385538 -1.027473
1.95390 6.31259 4.18348 -1.068529 -0.300267 0.661273
4.66535 8.78493 5.56260 0.490904 0.491111 0.710757
1.88113 6.29148 6.75003 0.005389 -0.025129 0.601274
4.04569 8.17495 8.26613 -0.584536 0.363833 -0.622560
1.78539 6.21865 9.63762 1.309235 2.226956 1.697842
8.78430 4.52911 0.23128 -1.781145 -1.081392 0.673892
5.62084 1.86748 1.42136 0.635383 -0.363939 1.183048
8.09793 4.04311 2.86691 0.286016 -0.860137 2.259618
6.08145 1.96182 4.17826 -1.705926 -1.068109 -1.474258
8.82359 4.63968 5.49753 -1.582363 -0.147267 0.701234
5.99180 1.98246 6.78049 -1.194201 -0.620795 0.333508
8.14711 4.13198 8.20721 -1.296831 -1.607756 -2.482818
6.09141 2.08558 9.54639 -0.135253 -0.643294 -1.634289
9.19814 9.00284 0.32517 -0.015291 0.432194 0.177707
6.09466 5.83721 1.31205 0.244336 1.069933 -1.347220
9.08647 8.91170 3.08788 0.953710 -0.318710 0.962484
6.76917 6.81897 4.02919 1.272954 0.639236 1.396842
9.23510 9.10017 5.70212 0.722787 -0.642741 0.038618
6.10701 6.15036 6.58416 -0.004176 -0.923703 0.455977
8.87592 8.81726 8.34968 -0.322317 -1.065079 -0.019587
6.80071 6.63910 9.38670 -1.627095 0.119641 -2.086087
0.56509 0.91653 5.67234 1.186470 0.434110 -2.287198
2.96463 4.84356 1.58485 -0.482759 -0.806250 -1.704223
4.35656 2.93155 1.49162 -0.527297 1.259227 -0.015079
2.27808 2.53850 0.17470 -0.871066 0.289708 -1.074173
0.71600 0.89910 2.88907 0.467663 0.763878 0.225901
2.91929 4.89774 4.18044 1.632686 -1.792315 0.931136
4.42974 3.02511 4.24725 0.296587 0.364550 -0.671772
2.23752 2.68743 2.86586 0.494672 -0.164277 -0.889475
0.53339 0.90977 0.16820 -0.224367 -0.085934 -0.211577
2.80153 4.68732 6.76002 0.566832 1.037616 1.013681
4.55586 3.00588 6.78664 -0.273904 1.055799 0.769225
2.29417 2.60345 5.50731 -1.135316 -1.089028 -0.789725
0.73918 1.36464 8.13468 -0.507421 -0.855122 -0.506348
2.89063 4.81103 9.59673 0.297758 -0.734306 0.395422
4.59521 3.08282 9.49613 -0.360920 0.410384 1.509469
2.51774 2.66461 8.12821 0.032532 0.930101 0.775891
0.94371 5.44449 5.46483 -0.665262 -0.203695 0.121269
2.71688 0.46586 1.46695 -0.374148 -0.330213 0.966132
4.94404 7.70952 1.44590 0.131737 -1.072009 1.045822
2.54670 6.91213 0.26280 0.309260 -0.135021 -1.147745
0.94751 5.62564 2.91802 0.767626 0.110216 -0.284943
2.78976 0.45003 4.25138 -0.610749 -0.510177 -1.509769
5.28039 7.95780 4.08462 -0.362743 -1.461531 1.029947
2.85970 7.08591 2.92432 0.801665 0.595714 -0.167242
0.83057 5.32889 0.32431 0.008625 -0.455038 -0.534002
2.84782 0.36964 6.81518 -0.381840 0.279633 0.927609
4.95232 7.49923 6.85706 0.218242 1.595141 -0.479823
2.74902 7.02456 5.58412 0.448126 -0.352837 -1.790318
1.02480 5.54932 8.25817 -1.207860 0.738732 -1.538258
2.75675 0.42052 9.44678 -0.223955 -0.830337 -0.319204
5.20424 7.74571 9.53909 -2.012381 0.602321 -0.583851
2.67501 7.09742 8.23600 1.170811 -0.132792 0.494173
5.18353 0.88335 5.57309 -0.449008 -0.424029 -0.348951
7.60465 4.93457 1.52152 0.144450 0.039344 -1.626292
9.15859 3.38789 1.56504 0.039260 0.603629 0.276266
6.64324 2.63579 0.28197 -0.793223 -0.617422 1.158783
5.31001 1.00224 2.82229 1.202792 1.955669 0.249099
7.76510 5.25618 4.17174 0.733276 -0.772395 -0.043508
9.15536 3.45239 4.28751 -0.184325 0.109797 -0.598031
6.82229 2.95029 2.92011 -0.245427 -0.204104 0.223693
4.84495 0.92664 0.12804 1.632944 1.014908 -0.482470
7.62037 5.06361 6.73653 0.070766 0.211032 0.147229
9.20293 3.59837 6.92184 1.229208 0.336657 -0.070812
6.64798 2.73294 5.49135 1.245301 1.352022 0.697269
5.38151 1.13169 8.20834 0.613270 -1.556808 0.052966
7.85049 5.22141 9.46503 0.134749 0.670626 1.242283
9.23330 3.57985 9.54753 0.871621 0.061311 1.116017
6.84929 2.99903 8.27135 0.550634 0.417130 -0.806594
5.12775 5.26017 5.61306 0.413536 0.158561 -0.024665
7.63818 8.96939 1.07222 -0.873096 0.555089 -1.553417
0.77229 7.75328 1.62901 -0.103622 0.391412 -0.590147
6.93988 6.80461 0.26397 -0.165583 0.069272 2.040791
6.06596 6.05560 2.86595 -1.482387 -0.127651 -0.892854
7.47785 0.76887 4.33181 -0.244445 -0.040920 1.084030
0.79879 7.68653 4.21936 -0.034018 1.060634 1.269531
7.75932 7.75995 3.05228 -1.565486 -0.165059 -0.507829
5.20082 5.03245 0.26422 -1.273190 -0.541686 -0.016217
7.42700 0.72679 6.83641 -0.767549 0.474818 1.333326
9.64646 7.86138 6.79382 -1.248835 -0.030596 0.577477
7.06738 7.12877 5.62247 -0.508300 0.203880 -0.704163
6.02580 5.84542 8.18746 0.617098 0.851419 0.499787
7.57540 0.91915 9.50154 -0.959903 0.866447 0.545390
9.35635 7.75314 9.99898 1.676852 -0.764427 -1.174843
7.42555 7.89594 8.54265 0.483338 0.724535 -1.480139
6.88427 8.88203 0.40763 1.131685 -0.400377 0.420408
1.22798 4.63820 8.06246 0.524586 -1.706252 -0.004955
7.75867 1.04410 2.33883 -0.320061 1.256386 -1.765159
1.22356 8.61918 8.37473 -0.114479 -0.401420 0.019775
4.83212 4.84452 2.88893 -0.431932 -0.899501 -0.203325
4.65228 4.93334 8.22393 -0.062692 0.459274 -0.303159
7.21561 8.10928 2.17069 1.549892 -0.073265 1.012227
6.55456 8.97360 8.33554 0.247627 1.219193 0.233793
-----------------------------------------------------------------------------------
total drift: 0.006811 -0.016256 0.010273
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.1960445885 eV
energy without entropy= -741.2080958885 energy(sigma->0) = -741.20006169
d Force = 0.5711814E+00[-0.930E+01, 0.104E+02] d Energy = 0.5320208E+00 0.392E-01
d Force = 0.1357091E+01[-0.657E+02, 0.684E+02] d Ewald = 0.9634467E+01-0.828E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 149180 1
maximum distance moved by ions : 0.94E-02
--------------------------------------- Ionic step 1790 -------------------------------------------
--------------------------------------------
Iteration 1790( 1) number of electron 519.9999882 magnetization
--------------------------------------------
Iteration 1790( 2) number of electron 519.9999882 magnetization
--------------------------------------------
Iteration 1790( 3) number of electron 519.9999882 magnetization
--------------------------------------------
Iteration 1790( 4) number of electron 519.9999882 magnetization
--------------------------------------------
Iteration 1790( 5) number of electron 519.9999882 magnetization
--------------------------------------------
Iteration 1790( 6) number of electron 519.9999882 magnetization
--------------------------------------------
Iteration 1790( 7) number of electron 519.9999882 magnetization
--------------------------------------------
Iteration 1790( 8) number of electron 519.9999882 magnetization
--------------------------------------------
Iteration 1790( 9) number of electron 519.9999882 magnetization
--------------------------------------------
Iteration 1790( 10) number of electron 519.9999882 magnetization
--------------------------------------------
Iteration 1790( 11) number of electron 519.9999882 magnetization
--------------------------------------------
Iteration 1790( 12) number of electron 519.9999882 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -12.8841903 -12.1152292 -5.6986423 -4.3961760 -8.7376973 -4.4317501
in kB -23.9893395 -22.5575949 -10.6104196 -8.1853308 -16.2688987 -8.2515668
external PRESSURE = -19.0524513 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.15 kB
total pressure = -12.90 kB
Total+kin. -16.943 -17.971 -3.792 -8.426 -16.764 -7.963
energy-cutoff : 400.00
volume of cell : 860.50
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.80896 3.96757 0.15938 0.035632 0.756479 1.656568
1.40657 1.78182 1.50445 0.982929 -0.956113 0.378526
3.67561 3.97967 2.88328 0.563979 -0.784410 0.309629
1.52390 1.81590 4.12270 0.102058 -0.201659 1.267532
3.89963 4.08694 5.51983 0.382588 -0.258048 0.004925
1.53420 1.76976 6.78235 1.176119 1.113847 -0.012176
3.70647 3.93090 8.21630 0.472846 -0.579419 -2.095101
1.56372 1.97003 9.38073 0.373118 -0.787167 2.141638
4.48697 8.73829 0.19352 -1.146713 -0.628266 0.618469
1.74290 6.22773 1.59910 1.665558 0.047728 -0.453930
4.05763 8.26788 2.88189 0.293491 1.329656 -1.121017
1.95134 6.31009 4.18075 -0.784161 -0.176578 0.693502
4.66779 8.78874 5.54128 0.414947 0.336798 1.369800
1.87781 6.28795 6.74929 0.265274 0.020311 0.817133
4.06086 8.18073 8.27128 -1.076498 0.063460 -1.220744
1.77999 6.21744 9.63516 1.422139 2.307671 1.517712
8.78867 4.52745 0.23767 -2.284212 -1.292024 0.700500
5.62094 1.86253 1.43361 0.640875 -0.082554 0.673027
8.08934 4.04788 2.87990 0.233891 -1.110131 1.878937
6.07564 1.96190 4.18153 -1.861227 -1.043559 -1.801542
8.82313 4.64875 5.49778 -1.718462 -0.413281 0.676781
5.98612 1.97953 6.78152 -0.919717 -0.372040 -0.288488
8.13225 4.12638 8.19714 -1.138304 -1.188476 -1.993955
6.09631 2.08465 9.53833 -0.103004 -0.311088 -0.874649
9.20948 9.00168 0.33119 -0.496013 0.441572 -0.134917
6.09633 5.85218 1.30948 -0.232848 0.686622 -1.124240
9.07228 8.91291 3.07443 1.213616 0.121438 1.276233
6.77179 6.81596 4.03056 1.127652 0.766600 1.422248
9.23665 9.10204 5.69284 0.812235 -0.616937 0.255626
6.12221 6.14919 6.58071 -0.448717 -0.981248 0.642281
8.88220 8.81257 8.34483 -1.781290 -1.440685 -0.019256
6.79736 6.63824 9.37495 -1.503514 -0.127523 -1.658302
0.58304 0.91263 5.66805 0.837210 0.354770 -2.242811
2.94484 4.83949 1.59380 -0.460321 -0.698722 -2.015536
4.35528 2.92653 1.49125 -0.660191 1.407194 -0.125397
2.26141 2.52951 0.18624 -0.522521 0.501165 -1.342593
0.71448 0.90023 2.88801 0.490237 0.812938 0.230351
2.93255 4.90045 4.16802 1.255953 -1.629621 1.349068
4.44048 3.02270 4.22911 0.121884 0.394848 -0.107393
2.23854 2.68936 2.86378 0.466277 -0.212926 -0.876909
0.53196 0.91538 0.17185 -0.248425 -0.239940 -0.277373
2.79022 4.69315 6.77355 0.856579 0.822024 0.619843
4.55938 3.00807 6.79591 -0.411211 0.987601 0.512879
2.27931 2.61782 5.48435 -0.958679 -1.179095 -0.060550
0.73083 1.36649 8.13283 -0.360120 -0.628848 -0.026948
2.87299 4.80890 9.59264 0.462785 -0.857443 0.471830
4.57500 3.07385 9.50159 -0.171072 0.352843 1.315344
2.50560 2.68200 8.12878 -0.053710 0.579965 0.681060
0.94554 5.43537 5.48610 -0.651193 0.034506 -0.287080
2.72909 0.46767 1.47446 -0.530779 -0.299699 0.834059
4.94678 7.70564 1.44655 0.056821 -1.075607 0.855968
2.55463 6.92322 0.24192 -0.022639 -0.430575 -0.547243
0.95050 5.62579 2.92727 0.597613 0.242805 -0.391574
2.79600 0.44108 4.24660 -0.978107 -0.094753 -1.581703
5.27481 7.96889 4.08585 0.042310 -1.796599 0.895894
2.86613 7.09250 2.92126 0.439532 0.402233 -0.139208
0.82104 5.32551 0.31418 0.456323 0.038045 -0.166379
2.83660 0.37113 6.81866 -0.089104 0.298889 0.799651
4.94498 7.49110 6.84217 0.299678 1.732157 -0.421226
2.73179 7.02682 5.57175 0.472835 -0.431268 -1.597303
1.02231 5.56484 8.25054 -1.225568 0.031770 -1.543640
2.75628 0.41718 9.45500 -0.383019 -0.590576 -0.607981
5.20758 7.75271 9.52153 -1.971560 0.592692 -0.368750
2.66657 7.10215 8.23245 1.358765 0.107454 0.526537
5.19185 0.87477 5.57415 -0.544143 -0.313231 -0.344873
7.60138 4.93007 1.52728 0.034695 0.267123 -1.702704
9.15308 3.39548 1.57301 0.223059 0.407553 0.310880
6.65061 2.62546 0.29133 -1.020689 -0.648296 0.903822
5.30536 1.00506 2.81683 1.213116 1.667685 0.622823
7.76855 5.25332 4.17029 0.745441 -0.625350 0.063782
9.15865 3.45813 4.28924 -0.303623 0.113941 -0.602286
6.80739 2.95206 2.91909 -0.028521 -0.157967 0.294744
4.84053 0.91726 0.13638 1.725145 1.249207 -0.721555
7.60406 5.06431 6.73385 0.328296 0.022569 0.052495
9.19345 3.60693 6.91468 1.240518 0.129895 0.123233
6.64694 2.73026 5.48224 1.214526 1.390739 1.253731
5.38180 1.14474 8.19551 0.569706 -1.712898 0.549244
7.83465 5.21894 9.46157 0.397332 0.439134 1.171808
9.23955 3.59397 9.55933 0.874652 -0.249375 0.621256
6.84185 3.00865 8.27187 0.472212 0.223376 -0.857262
5.12644 5.26344 5.61026 0.497280 0.159987 0.033722
7.62004 8.95825 1.05912 0.152775 0.662798 -1.279330
0.77186 7.75769 1.61419 -0.125653 0.247563 -0.162468
6.93226 6.80066 0.25848 -0.074893 0.166318 1.801769
6.07221 6.04988 2.87621 -1.499619 -0.098701 -1.302107
7.47325 0.76748 4.33086 -0.282527 0.038245 0.930870
0.79633 7.70026 4.21643 -0.009869 0.787390 1.198491
7.75130 7.76940 3.05274 -0.766472 -0.339788 0.185337
5.19079 5.02632 0.26356 -0.977937 -0.221496 0.223397
7.42628 0.72688 6.83421 -0.646412 0.460001 1.314724
9.64629 7.85969 6.80995 -1.356655 0.399586 0.520886
7.09042 7.11410 5.62154 -0.570869 0.452359 -0.856273
6.02849 5.83937 8.18657 0.502413 0.957403 0.205276
7.57309 0.92967 9.50498 -0.977708 0.547991 0.219777
9.35329 7.74072 9.99950 1.620216 -0.267766 -1.267052
7.41685 7.88432 8.54085 1.075880 1.360666 -1.632646
6.90487 8.90985 0.36703 0.699827 -0.581513 0.360773
1.19804 4.63126 8.08771 0.405356 -1.129461 0.061757
7.74582 1.06906 2.33149 -0.177534 0.880478 -1.620374
1.17917 8.67896 8.40801 1.019825 -0.476232 0.041839
4.82995 4.86014 2.90429 -0.697452 -1.127864 -0.369861
4.66527 4.95270 8.20796 -0.610546 -0.099637 -0.172692
7.27556 8.14659 2.19962 0.458442 -0.084748 0.033628
6.57258 9.02980 8.37000 0.012040 0.923645 -0.070833
-----------------------------------------------------------------------------------
total drift: 0.012478 -0.009467 0.005387
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.4093200737 eV
energy without entropy= -741.4418956674 energy(sigma->0) = -741.42017860
d Force = 0.2097045E+00[-0.138E+00, 0.558E+00] d Energy = 0.2132755E+00-0.357E-02
d Force =-0.2788730E+01[-0.480E+01,-0.775E+00] d Ewald =-0.1879665E+00-0.260E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 149822 1
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 1791 -------------------------------------------
RANDOM_SEED = 569612804 150464 1
--------------------------------------- Ionic step 1792 -------------------------------------------
RANDOM_SEED = 569612804 151106 1
--------------------------------------- Ionic step 1793 -------------------------------------------
RANDOM_SEED = 569612804 151748 1
--------------------------------------- Ionic step 1794 -------------------------------------------
RANDOM_SEED = 569612804 152390 1
--------------------------------------- Ionic step 1795 -------------------------------------------
RANDOM_SEED = 569612804 153032 1
--------------------------------------- Ionic step 1796 -------------------------------------------
RANDOM_SEED = 569612804 153674 1
--------------------------------------- Ionic step 1797 -------------------------------------------
RANDOM_SEED = 569612804 154316 1
--------------------------------------- Ionic step 1798 -------------------------------------------
RANDOM_SEED = 569612804 154958 1
--------------------------------------- Ionic step 1799 -------------------------------------------
RANDOM_SEED = 569612804 155600 1
--------------------------------------- Ionic step 1800 -------------------------------------------
--------------------------------------------
Iteration 1800( 1) number of electron 519.9999882 magnetization
--------------------------------------------
Iteration 1800( 2) number of electron 519.9999882 magnetization
--------------------------------------------
Iteration 1800( 3) number of electron 519.9999882 magnetization
--------------------------------------------
Iteration 1800( 4) number of electron 519.9999748 magnetization
--------------------------------------------
Iteration 1800( 5) number of electron 519.9999747 magnetization
--------------------------------------------
Iteration 1800( 6) number of electron 519.9999747 magnetization
--------------------------------------------
Iteration 1800( 7) number of electron 519.9999748 magnetization
--------------------------------------------
Iteration 1800( 8) number of electron 519.9999748 magnetization
--------------------------------------------
Iteration 1800( 9) number of electron 519.9999747 magnetization
--------------------------------------------
Iteration 1800( 10) number of electron 519.9999747 magnetization
--------------------------------------------
Iteration 1800( 11) number of electron 519.9999748 magnetization
--------------------------------------------
Iteration 1800( 12) number of electron 519.9999748 magnetization
--------------------------------------------
Iteration 1800( 13) number of electron 519.9999748 magnetization
--------------------------------------------
Iteration 1800( 14) number of electron 519.9999748 magnetization
--------------------------------------------
Iteration 1800( 15) number of electron 519.9999748 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -4.4490157 -1.9625634 0.3304731 5.3771532 -3.2213795 -1.8853447
in kB -8.3112016 -3.6662627 0.6173565 10.0450543 -6.0178558 -3.5220105
external PRESSURE = -3.7867026 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.00 kB
total pressure = 3.21 kB
Total+kin. -0.664 2.761 7.543 10.193 -6.536 -2.969
energy-cutoff : 400.00
volume of cell : 857.65
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78035 3.96651 0.14863 -1.030326 1.048468 -0.493339
1.46632 1.76871 1.56013 -0.472978 0.408991 -2.321345
3.63093 3.92062 2.79121 -0.202786 0.572446 0.090113
1.51899 1.85485 4.15043 -0.470925 -0.369695 0.415347
3.87819 4.14326 5.51798 0.601946 -1.193880 -0.536065
1.53179 1.88896 6.81238 -0.035863 -0.038478 0.299594
3.71239 3.92860 8.11719 0.004275 0.140345 1.982704
1.57581 1.92297 9.37938 0.087594 0.924454 3.078952
4.50861 8.77919 0.21990 -0.383309 -0.877808 -0.571033
1.78544 6.27990 1.59824 0.781726 -1.056795 -1.963470
4.01816 8.31928 2.84587 1.855025 -1.889167 0.610832
1.90044 6.30448 4.23330 -0.051844 -0.849284 -1.873354
4.67912 8.75401 5.46681 -0.326904 0.215915 1.023542
1.87895 6.31129 6.73076 -0.694090 -0.967806 1.219202
4.02221 8.27536 8.23344 0.667382 0.979361 -0.362435
1.85610 6.33295 9.57721 -0.669563 -1.206439 1.061674
8.72259 4.49356 0.31654 0.993335 0.544936 -2.284823
5.63031 1.83276 1.51355 -0.485198 1.222105 -2.608194
8.05709 4.01833 2.95245 0.157330 -1.426892 -1.800237
5.97088 1.97208 4.18200 0.505219 0.062256 0.982336
8.70378 4.63198 5.53556 -0.300950 -0.923752 -0.446120
5.92558 1.96462 6.71591 -0.269426 -1.580963 3.274925
8.07408 4.07410 8.10620 0.601541 0.184793 2.273452
6.12028 2.06343 9.50537 -1.007397 0.627846 0.648808
9.21797 9.01925 0.28769 -0.947069 0.028073 0.199210
6.08831 5.84300 1.25363 -0.106884 0.843241 -0.178553
9.04991 8.93928 3.04553 1.057542 0.677446 1.430661
6.82389 6.77873 4.01956 -0.615560 0.008700 -0.718930
9.24983 9.09608 5.69916 -0.476207 1.776920 0.836647
6.09876 6.10853 6.59067 0.640861 1.546536 -0.946322
8.82277 8.71036 8.36152 -0.374094 1.052907 -0.394862
6.68218 6.66440 9.31595 0.997051 0.072276 0.700820
0.67797 0.96392 5.49392 -0.427285 -0.139232 0.453580
2.74362 4.74501 1.38886 2.085832 -0.676519 1.832476
4.28235 2.94731 1.43816 1.510168 -1.058581 1.207496
2.20275 2.51228 0.15244 0.687904 -0.320370 0.803043
0.72443 0.97097 2.93642 -0.323810 -0.022681 -1.331911
3.00391 4.80698 4.21562 -0.675678 0.551740 -0.338460
4.43375 2.99092 4.19799 0.960308 0.551676 0.358216
2.28939 2.68512 2.79230 -0.208296 -0.454372 1.168809
0.56851 0.89983 0.14363 -0.426525 -0.478397 0.451421
2.79659 4.69623 6.75625 0.868896 1.369554 -0.010308
4.53807 3.05810 6.87145 0.163961 -0.464176 -1.636214
2.26951 2.61391 5.45764 0.232491 -0.023717 0.302989
0.70847 1.43285 8.15317 -1.030718 -2.017716 -1.997820
2.78311 4.73727 9.56910 0.854460 0.898147 -0.669882
4.51198 3.00054 9.54947 0.503338 1.569620 -0.893613
2.42703 2.78691 8.13929 0.787348 -0.506935 -0.821616
0.85560 5.39013 5.54841 1.202939 1.769798 -1.252861
2.77293 0.38764 1.51803 -1.842974 2.791984 -0.774261
4.93542 7.66360 1.45037 0.289891 -0.094627 -0.126004
2.58836 6.94136 0.18732 0.782027 0.652921 0.930772
1.04528 5.66997 2.94849 -0.426491 -0.303554 0.087600
2.76033 0.44761 4.10402 1.379336 -0.834838 0.763030
5.25969 7.82081 4.11368 -1.021862 0.631531 0.360703
2.87388 7.11018 2.91452 -0.160643 -0.273066 -0.088954
0.77760 5.40685 0.34192 -0.822594 -0.540084 -0.444467
2.79815 0.41304 6.88510 0.429311 0.487509 -1.339895
5.00193 7.57748 6.71071 -0.243544 0.974368 1.257644
2.74230 6.99790 5.48500 -0.088461 -0.258797 1.160891
0.99661 5.57011 8.09370 0.521685 0.887296 1.271545
2.71554 0.45849 9.43819 0.265367 -0.758321 0.030525
5.17724 7.84218 9.49420 -0.722450 -0.470108 -0.997689
2.79739 7.17829 8.25865 -1.347153 -2.079967 -0.785004
5.18672 0.84305 5.52507 -0.626220 0.911746 -0.037589
7.51470 4.81302 1.47627 -1.048000 0.849656 0.319561
9.12914 3.42354 1.59717 0.964847 -1.145212 1.426558
6.61956 2.49727 0.37854 0.097522 1.090598 0.202523
5.41100 1.00379 2.86215 -0.780348 0.110906 0.231740
7.81739 5.22483 4.09849 -1.267133 1.729649 1.201532
9.09291 3.52814 4.21246 1.957741 -1.612859 1.600361
6.82072 2.89454 3.03872 -0.169408 0.630705 -1.025309
4.93976 1.04194 10.64893 -0.145475 -0.398943 1.923239
7.56344 5.07037 6.76956 0.492342 -0.771943 -0.726305
9.18530 3.57486 6.90148 0.290382 0.395846 -1.072715
6.67695 2.76096 5.58786 0.060176 1.084297 -2.809615
5.40546 1.08289 8.22846 -0.488772 0.057340 -1.498666
7.78550 5.13754 9.48547 -0.410301 0.483596 -0.522837
0.36907 3.30240 9.45369 -1.310950 -0.138009 0.354045
6.79549 3.04528 8.21719 -0.555582 -0.773296 0.232208
5.07530 5.30240 5.67743 0.124885 -1.058726 -1.023173
7.54240 8.87051 0.87297 2.571615 0.086796 1.534484
0.74657 7.72774 1.55532 0.083246 0.682063 0.875878
6.95302 6.79271 0.23493 -0.591997 -0.285902 0.326664
6.02875 6.04999 2.83390 -0.029757 -0.143379 0.054135
7.39272 0.74625 4.34814 0.718293 0.110001 0.003011
0.80376 7.77443 4.25942 0.117159 -0.187069 0.040404
7.75269 7.77222 3.05392 0.146290 0.193217 -1.301832
5.14526 5.06605 0.22052 -1.340844 -0.592045 -0.142149
7.43952 0.84854 6.92410 0.376468 -1.129983 -0.923807
9.56904 7.89857 6.87520 0.588103 -0.848663 -1.648651
7.15922 7.00066 5.59511 -0.888224 0.641515 -0.390866
5.99096 5.85471 8.14938 -0.665872 0.563407 0.700176
7.53445 1.01589 9.49510 0.370096 -1.746580 -0.701179
9.39658 7.72624 9.90218 0.314484 1.038662 -0.425280
7.44498 7.78604 8.34229 -0.464976 0.099845 0.523303
7.04206 9.07757 10.73584 -0.396068 -0.914702 0.322565
1.25117 4.64195 8.31617 0.039325 -0.414307 -0.237082
7.90690 1.00209 1.95131 -0.387933 0.372074 0.562973
1.12971 8.60469 8.36389 1.381152 0.840578 0.161939
4.74297 4.87359 2.62978 -0.903908 -1.042460 0.352842
4.64779 5.01382 8.23652 -1.226468 -0.877660 -0.042181
7.51151 8.01525 2.02611 -0.859696 -0.267345 0.050548
6.55754 9.05936 8.31233 0.089377 0.458861 -0.055364
-----------------------------------------------------------------------------------
total drift: 0.011807 -0.000584 -0.022396
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.8808842294 eV
energy without entropy= -740.8930464844 energy(sigma->0) = -740.88493831
d Force =-0.6823514E+00[-0.110E+02, 0.959E+01] d Energy =-0.5284358E+00-0.154E+00
d Force =-0.4861332E+02[-0.112E+03, 0.146E+02] d Ewald =-0.1838492E+02-0.302E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 156242 1
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 1801 -------------------------------------------
RANDOM_SEED = 569612804 156884 1
--------------------------------------- Ionic step 1802 -------------------------------------------
RANDOM_SEED = 569612804 157526 1
--------------------------------------- Ionic step 1803 -------------------------------------------
RANDOM_SEED = 569612804 158168 1
--------------------------------------- Ionic step 1804 -------------------------------------------
RANDOM_SEED = 569612804 158810 1
--------------------------------------- Ionic step 1805 -------------------------------------------
RANDOM_SEED = 569612804 159452 1
--------------------------------------- Ionic step 1806 -------------------------------------------
RANDOM_SEED = 569612804 160094 1
--------------------------------------- Ionic step 1807 -------------------------------------------
RANDOM_SEED = 569612804 160736 1
--------------------------------------- Ionic step 1808 -------------------------------------------
RANDOM_SEED = 569612804 161378 1
--------------------------------------- Ionic step 1809 -------------------------------------------
RANDOM_SEED = 569612804 162020 1
--------------------------------------- Ionic step 1810 -------------------------------------------
--------------------------------------------
Iteration 1810( 1) number of electron 519.9999748 magnetization
--------------------------------------------
Iteration 1810( 2) number of electron 519.9999748 magnetization
--------------------------------------------
Iteration 1810( 3) number of electron 519.9999748 magnetization
--------------------------------------------
Iteration 1810( 4) number of electron 519.9999934 magnetization
--------------------------------------------
Iteration 1810( 5) number of electron 519.9999939 magnetization
--------------------------------------------
Iteration 1810( 6) number of electron 519.9999942 magnetization
--------------------------------------------
Iteration 1810( 7) number of electron 519.9999941 magnetization
--------------------------------------------
Iteration 1810( 8) number of electron 519.9999941 magnetization
--------------------------------------------
Iteration 1810( 9) number of electron 519.9999941 magnetization
--------------------------------------------
Iteration 1810( 10) number of electron 519.9999941 magnetization
--------------------------------------------
Iteration 1810( 11) number of electron 519.9999941 magnetization
--------------------------------------------
Iteration 1810( 12) number of electron 519.9999941 magnetization
--------------------------------------------
Iteration 1810( 13) number of electron 519.9999941 magnetization
--------------------------------------------
Iteration 1810( 14) number of electron 519.9999941 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -4.8260824 1.2511832 3.5672910 -0.6220368 -7.6251148 -10.0238475
in kB -9.0342770 2.3421762 6.6778585 -1.1644337 -14.2739792 -18.7643326
external PRESSURE = -0.0047475 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.89 kB
total pressure = 6.89 kB
Total+kin. -2.117 8.459 14.316 -1.275 -15.344 -19.292
energy-cutoff : 400.00
volume of cell : 855.88
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.71308 4.00815 0.13405 -0.025884 0.684217 1.030246
1.45720 1.75586 1.49437 -0.619966 0.389688 1.177412
3.59276 3.87424 2.77495 0.859319 0.447653 1.976401
1.51454 1.82875 4.21682 0.120337 -0.181300 -1.865743
3.93549 4.13985 5.45411 -0.803862 0.563432 0.630429
1.54936 1.89624 6.82755 -0.084898 -0.349212 -0.642034
3.77110 3.85694 8.13780 -0.124347 1.752540 -0.527852
1.58511 1.91163 9.41607 -1.630998 -0.920124 -0.450793
4.50736 8.73213 0.21782 -1.842270 -0.387209 -0.170656
1.80830 6.30306 1.58544 0.159169 -0.740508 0.346813
4.04150 8.24341 2.86502 1.169401 0.544838 0.048216
1.87882 6.30664 4.22952 0.757801 -0.890826 0.124897
4.71483 8.75449 5.49466 -0.809392 0.727975 -0.019344
1.88410 6.24848 6.80329 -0.099025 0.261049 -1.171891
3.99215 8.30442 8.21181 -0.321876 -0.360183 -0.843797
1.86336 6.38098 9.62747 0.344279 -1.528838 0.065649
8.69352 4.53785 0.20973 -0.616386 -0.077272 0.687368
5.57791 1.83076 1.46501 0.562566 1.551169 -1.028052
8.05327 3.95804 2.90150 0.421146 -0.295155 -0.336693
5.93758 1.98175 4.21154 0.309199 0.327619 -1.029050
8.62612 4.53393 5.50858 1.509608 1.616441 -0.533855
5.94667 1.97321 6.77468 0.987084 0.205412 -0.348511
8.12018 4.09919 8.14729 0.081327 -0.991431 0.634085
6.02905 2.07380 9.54136 0.716517 -0.540744 -0.404025
9.11181 9.03480 0.32442 2.675392 -1.155089 -1.279215
6.03141 5.83148 1.28314 -1.032064 -0.793645 -1.381814
9.11044 8.97345 3.13164 0.033051 -0.613932 0.152148
6.76951 6.71239 4.00940 -0.312583 0.676243 0.604533
9.15849 9.14412 5.75960 1.716132 -0.488559 0.185628
6.02513 6.18549 6.58176 1.003488 0.543825 0.724265
8.89035 8.65433 8.36517 0.227238 0.390678 -1.194681
6.66801 6.71702 9.28582 0.913592 0.286508 0.736515
0.62144 0.98253 5.53115 0.801424 0.044343 -0.131080
2.87439 4.68182 1.47775 -1.622697 1.551429 -0.666986
4.36113 2.94205 1.45215 -0.398946 -0.683043 -0.777320
2.21323 2.52610 0.16624 0.234770 0.032841 -0.697911
0.77997 0.99849 2.91052 -0.960406 -0.707059 -0.091261
3.02334 4.90620 4.15486 0.355986 -1.104545 0.819947
4.46936 3.07506 4.28067 0.932093 -1.066592 -1.311035
2.36506 2.66877 2.86550 -1.102066 -1.063974 -0.139462
0.46366 0.86438 0.21994 0.896721 1.357669 -0.568929
2.88416 4.75588 6.79640 0.301906 -0.542824 -0.732442
4.54538 3.01077 6.81385 0.024374 0.497547 0.249728
2.30516 2.61454 5.44677 -0.068623 -0.383268 0.999178
0.69183 1.31009 8.11541 1.609847 2.502109 0.296234
2.81583 4.83305 9.54845 0.334265 -0.661827 0.780328
4.52529 3.10672 9.53327 0.726840 -1.275508 -0.024009
2.49126 2.68383 8.12709 0.100256 0.484741 0.660268
0.83847 5.47702 5.39230 -0.433803 -1.263972 1.229144
2.67601 0.49915 1.44967 1.528357 -1.770533 0.324643
4.95779 7.68118 1.46782 -0.400194 0.915154 0.114391
2.59582 7.04488 0.30022 0.177432 -1.047375 -0.994531
1.04834 5.67225 2.89785 -0.430074 -0.273799 -0.099523
2.83950 0.36020 4.07051 -0.117258 0.839581 1.623537
5.16578 7.68223 4.20389 0.201643 1.147675 -0.145750
2.93827 7.05659 2.93920 -1.214652 -0.260737 -0.792390
0.75514 5.40677 0.21483 0.985172 0.324771 1.429183
2.92516 0.54712 6.85587 -0.798868 -1.093357 -0.235114
5.04604 7.67817 6.79579 -0.906914 0.516958 0.344693
2.76371 6.94021 5.59362 -0.034169 0.174323 -0.555078
1.05351 5.57136 8.16271 -0.238589 -1.909812 -0.346293
2.62791 0.32558 9.48166 -0.016656 1.452690 -0.231179
5.07336 7.79842 9.47544 0.741900 0.117761 0.219277
2.79889 7.05611 8.26411 0.533206 0.908551 -0.784227
5.14082 0.96195 5.48562 -0.089197 -0.682516 -0.013649
7.46349 4.78604 1.46188 -0.310055 1.061142 -0.483650
9.11783 3.39934 1.59855 0.992782 0.034641 -0.296292
6.62056 2.54569 0.38768 -0.318755 -0.552900 -1.112431
5.38504 1.03239 2.81383 -0.658457 -0.637288 1.569798
7.74500 5.24253 4.13721 -0.051155 -1.384313 -0.225183
9.18230 3.49865 4.16537 -0.642162 0.027679 1.399631
6.80027 2.89418 2.98804 -0.383613 0.019660 0.087792
5.00586 0.94082 10.68731 -0.616257 0.898006 0.270386
7.58476 4.99914 6.84440 -0.278581 0.881664 -1.809091
9.24515 3.56273 6.80911 -0.080941 0.028094 1.404767
6.68530 2.78916 5.49198 -0.035557 0.060113 1.121962
5.35174 1.03888 8.13757 -0.753266 2.216547 0.598964
7.76033 5.20827 9.40669 -0.141914 0.059705 0.486385
9.33736 3.68931 9.52561 -0.515006 -1.550560 -0.273330
6.77572 3.03578 8.27327 0.138103 -0.699642 -0.234829
5.20887 5.20370 5.66880 -0.838188 -0.523998 -0.962561
7.64293 8.79326 0.86998 -2.158840 -0.005968 1.183452
0.73416 7.72737 1.62897 0.098568 1.018931 -0.266071
6.90903 6.75004 0.23827 -0.737702 0.108180 0.020645
5.92395 6.06751 2.84875 -0.418812 -1.183770 -1.240714
7.37510 0.72889 4.38076 0.530632 -0.328146 -0.102398
0.89189 7.79305 4.33092 -1.318352 1.085868 -1.204972
7.66817 7.70119 3.02571 0.413396 1.091545 -0.555072
4.96824 5.12361 0.22505 1.632560 0.862663 0.937155
7.45396 0.85360 6.92848 -0.611593 -0.510960 -0.411204
9.57347 7.83504 6.86939 -0.822086 0.752398 -0.554213
7.02906 7.01725 5.58688 0.786063 0.724389 -0.072399
5.88483 5.99574 8.15545 -0.518302 -1.154007 -0.683711
7.51627 0.84155 9.41655 -0.970680 1.334246 1.348838
9.46918 7.73819 9.77858 -0.619614 0.665059 2.127696
7.41247 7.83182 8.29815 0.076895 -0.307727 0.998795
7.08473 8.87076 10.72797 0.532039 -0.280230 1.106894
1.41061 4.61481 8.14240 -0.570794 1.190941 0.425319
7.83949 1.06696 2.16077 -0.411355 -0.034145 -0.319036
1.21628 8.68880 8.39820 0.281286 -0.385553 -0.667794
4.81119 4.63013 2.70968 -0.189897 -0.119507 0.025539
4.54275 5.05341 8.30849 -0.252471 -1.202533 -0.424685
7.23918 7.93420 2.08205 1.141922 0.056986 1.183150
6.55399 9.08406 8.24566 0.702693 -1.038056 -0.025352
-----------------------------------------------------------------------------------
total drift: -0.001291 0.011816 0.021164
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.8564222265 eV
energy without entropy= -741.8682188147 energy(sigma->0) = -741.86035442
d Force = 0.1092307E+01[-0.899E+01, 0.112E+02] d Energy = 0.9755380E+00 0.117E+00
d Force = 0.7223561E+02[-0.138E+02, 0.158E+03] d Ewald = 0.9031190E+02-0.181E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 162662 1
maximum distance moved by ions : 0.81E-02
--------------------------------------- Ionic step 1811 -------------------------------------------
RANDOM_SEED = 569612804 163304 1
--------------------------------------- Ionic step 1812 -------------------------------------------
RANDOM_SEED = 569612804 163946 1
--------------------------------------- Ionic step 1813 -------------------------------------------
RANDOM_SEED = 569612804 164588 1
--------------------------------------- Ionic step 1814 -------------------------------------------
RANDOM_SEED = 569612804 165230 1
--------------------------------------- Ionic step 1815 -------------------------------------------
RANDOM_SEED = 569612804 165872 1
--------------------------------------- Ionic step 1816 -------------------------------------------
RANDOM_SEED = 569612804 166514 1
--------------------------------------- Ionic step 1817 -------------------------------------------
RANDOM_SEED = 569612804 167156 1
--------------------------------------- Ionic step 1818 -------------------------------------------
RANDOM_SEED = 569612804 167798 1
--------------------------------------- Ionic step 1819 -------------------------------------------
RANDOM_SEED = 569612804 168440 1
--------------------------------------- Ionic step 1820 -------------------------------------------
--------------------------------------------
Iteration 1820( 1) number of electron 519.9999941 magnetization
--------------------------------------------
Iteration 1820( 2) number of electron 519.9999941 magnetization
--------------------------------------------
Iteration 1820( 3) number of electron 519.9999941 magnetization
--------------------------------------------
Iteration 1820( 4) number of electron 519.9999866 magnetization
--------------------------------------------
Iteration 1820( 5) number of electron 519.9999863 magnetization
--------------------------------------------
Iteration 1820( 6) number of electron 519.9999863 magnetization
--------------------------------------------
Iteration 1820( 7) number of electron 519.9999863 magnetization
--------------------------------------------
Iteration 1820( 8) number of electron 519.9999863 magnetization
--------------------------------------------
Iteration 1820( 9) number of electron 519.9999863 magnetization
--------------------------------------------
Iteration 1820( 10) number of electron 519.9999862 magnetization
--------------------------------------------
Iteration 1820( 11) number of electron 519.9999863 magnetization
--------------------------------------------
Iteration 1820( 12) number of electron 519.9999863 magnetization
--------------------------------------------
Iteration 1820( 13) number of electron 519.9999863 magnetization
--------------------------------------------
Iteration 1820( 14) number of electron 519.9999863 magnetization
--------------------------------------------
Iteration 1820( 15) number of electron 519.9999863 magnetization
--------------------------------------------
Iteration 1820( 16) number of electron 519.9999863 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -0.5342166 -2.7828673 -1.7499167 1.1837893 1.7656176 -4.2072756
in kB -1.0013425 -5.2162426 -3.2800665 2.2189099 3.3094965 -7.8861720
external PRESSURE = -3.1658839 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.90 kB
total pressure = 4.74 kB
Total+kin. 6.659 2.726 4.828 3.246 3.839 -9.012
energy-cutoff : 400.00
volume of cell : 854.76
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.76836 3.96993 0.14597 -1.167541 0.245509 0.539963
1.41657 1.82384 1.53386 1.402919 -1.902406 -0.966781
3.62431 3.81483 2.88940 0.759463 1.398796 -1.136351
1.50912 1.79815 4.19265 -0.114706 -0.699584 1.052633
3.90598 4.09389 5.49424 0.507248 0.433058 0.537755
1.54123 1.93148 6.87840 -0.644351 -0.691871 -0.707991
3.73963 3.83416 8.15997 -0.937435 -0.361912 -0.753050
1.47423 1.86927 9.48676 0.550763 0.239177 0.462155
4.43235 8.75721 0.16523 0.258082 0.483159 0.916566
1.86861 6.25831 1.58193 -0.534178 -0.631942 1.058268
4.11364 8.19653 2.85236 0.074484 1.846823 1.336252
1.90746 6.32425 4.16489 -0.624128 -0.280222 1.688082
4.65626 8.86833 5.55636 0.035251 -1.239924 -0.353492
1.83854 6.20119 6.78342 0.412773 -0.351222 -1.003221
3.92049 8.27100 8.16339 1.003900 0.599470 0.356905
1.87665 6.33506 9.64409 -0.166919 0.319205 -0.331180
8.63885 4.58605 0.26079 0.304009 -0.846910 -2.000152
5.54865 1.86620 1.42969 1.301897 -2.061516 0.451650
8.14608 3.92859 2.85360 -1.880008 -0.080076 1.679219
5.92920 1.95735 4.16119 1.124957 -0.215521 0.352535
8.65627 4.59058 5.49318 -0.595376 -0.990624 0.411491
5.94660 2.05388 6.78526 -0.027712 -1.187632 0.423619
8.07530 4.09625 8.15990 -0.200359 0.238710 -0.067719
6.03042 1.99632 9.48108 0.754475 -0.307510 1.867875
9.07553 9.06855 0.36138 -0.039734 0.645990 0.194710
5.94557 5.79151 1.25120 0.691519 1.002231 -0.177817
9.07770 9.02106 3.12590 -0.371373 -0.257614 -1.003431
6.67574 6.66402 3.97188 1.344438 2.050344 0.617043
9.16548 9.17714 5.75589 0.740782 -0.786351 -2.277454
6.07494 6.22829 6.54774 -0.911682 -1.510862 0.945063
8.92117 8.69684 8.27932 -3.628370 0.571225 1.554874
6.64773 6.70578 9.29973 -0.735497 -0.559141 0.733404
0.67243 0.93929 5.60918 -0.483474 0.239933 -0.589323
2.85818 4.70257 1.52530 -0.359264 0.387328 -0.326601
4.33131 2.92665 1.40828 -0.988440 0.537790 0.667090
2.23454 2.55283 0.10420 -0.226897 0.270295 1.156511
0.69970 0.91671 2.94074 0.330008 1.336127 -0.754966
2.98707 4.81283 4.18302 -0.066437 -0.520996 0.522144
4.52614 3.01284 4.21961 -1.235507 0.408258 0.488974
2.28748 2.62329 2.85828 0.305534 -0.324520 0.245296
0.45503 0.99691 0.16566 0.349251 0.029694 0.614877
2.92381 4.78451 6.76098 -0.779227 -0.527001 0.131281
4.53943 3.01925 6.84024 -0.367933 0.129015 -0.818972
2.21207 2.62626 5.52902 1.285123 0.310610 -1.721626
0.76800 1.33168 8.17765 -1.935728 -0.581275 -1.562316
2.92147 4.86090 9.55649 -0.146293 -0.995108 0.084876
4.53265 3.06488 9.48842 0.343743 0.072086 0.606081
2.49270 2.61800 8.08417 1.090624 2.575481 2.169648
0.81350 5.40744 5.40304 1.279903 1.035097 0.789051
2.73196 0.46259 1.42957 -1.207124 0.080076 1.550464
4.95173 7.71897 1.50167 0.329022 -0.740447 -1.190336
2.62084 6.93527 0.28276 0.981342 0.647054 -0.720866
0.95176 5.74165 2.88335 0.556437 -0.663521 -0.384052
2.79351 0.36726 4.20151 -0.529658 0.480274 -0.926589
5.14811 7.68743 4.21112 -0.310662 0.657219 -0.537826
2.92204 7.02741 2.94373 -0.042633 0.270699 -1.098246
0.85627 5.36360 0.20362 -0.698067 0.193661 0.980799
2.89974 0.52227 6.80713 -1.349657 -0.436532 1.364329
4.95363 7.67089 6.84326 0.349458 0.522243 -1.274285
2.69165 6.94359 5.58556 -0.218337 -0.204839 -1.164268
1.08437 5.49109 8.25580 -1.119913 0.883774 -0.489405
2.55083 0.41343 9.50873 1.112552 -1.431924 -1.189201
5.04519 7.79736 9.52333 -1.011445 0.700888 -0.879792
2.80500 7.01787 8.18511 -0.889822 0.508726 0.598869
5.08502 0.97306 5.49126 0.949143 0.027462 0.508480
7.52193 4.88363 1.47242 0.059592 -0.277751 -0.039551
9.18450 3.39751 1.59627 -0.446248 1.249476 0.140781
6.63477 2.50101 0.31550 -0.961224 0.434952 0.441001
5.21766 0.97964 2.89371 0.785385 2.022659 -2.064576
7.67628 5.06052 4.15285 -0.793316 1.892423 -0.819516
9.14229 3.47322 4.23762 0.827707 -1.360442 0.027326
6.82600 2.88974 2.88262 -0.856453 -0.585106 0.603796
4.91140 1.02654 10.64497 -0.010551 -0.367159 0.855408
7.50635 4.99897 6.71102 0.186396 0.825048 1.215527
9.18972 3.59403 6.92995 0.162096 0.068917 -0.227583
6.66292 2.80160 5.55194 0.285389 -0.380934 -1.673465
5.36887 1.09202 8.17495 -0.459985 -0.519282 -1.405097
7.65849 5.26564 9.42891 1.492576 -1.077799 -0.010837
9.20371 3.62517 9.54084 -0.633021 0.562053 0.897207
6.81075 3.02471 8.29267 -0.747698 -0.498481 -1.213851
5.22130 5.13225 5.64733 0.083516 1.569003 -0.328470
7.49361 8.74652 0.95171 1.481511 1.405956 -0.617796
0.79842 7.88334 1.63565 0.396329 -0.562908 -0.776584
6.81298 6.75929 0.27213 -0.209930 -0.285347 -0.772693
5.88275 5.90185 2.81734 0.264469 0.912215 0.357728
7.30881 0.71466 4.30649 0.963954 1.186049 2.237404
0.86009 7.85044 4.24795 0.006495 -0.263174 1.090945
7.65453 7.79140 3.08959 -0.295150 -1.692788 -0.054287
5.00864 5.10913 0.17422 -0.014572 -0.488418 0.439718
7.37536 0.78344 6.89192 -0.061147 0.059197 0.344157
9.46619 7.83089 6.80070 -0.224287 -1.050143 0.267666
7.02573 7.13767 5.54747 0.066327 -0.763794 -0.319884
5.80437 6.01766 8.16060 0.625401 -0.612912 -1.544202
7.50868 0.97060 9.45967 0.200596 -1.473706 0.056212
9.41658 7.88508 9.91879 1.293195 -1.557746 -0.348563
7.37212 7.88442 8.47908 1.403634 0.932123 -0.942723
7.10615 8.29591 0.16519 -0.361545 0.162248 0.998274
1.45640 4.63805 8.60371 -0.144952 -0.601181 -0.808548
7.70393 1.08004 2.08915 0.132009 -0.387418 -0.020613
1.24163 8.58348 8.25974 2.115342 0.356949 -0.196464
4.82451 4.63633 2.76016 -1.287152 -1.111159 -0.145922
4.58598 4.88865 8.13463 0.886137 0.694199 0.135915
7.46234 7.99056 2.05954 -0.388733 -0.123737 0.336128
6.53323 9.04284 8.17285 0.196369 0.723740 0.666216
-----------------------------------------------------------------------------------
total drift: 0.001666 0.004304 0.031706
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.6753215891 eV
energy without entropy= -741.7119031961 energy(sigma->0) = -741.68751546
d Force =-0.8011272E-01[-0.961E+01, 0.945E+01] d Energy =-0.1811006E+00 0.101E+00
d Force = 0.1622066E+02[-0.532E+02, 0.856E+02] d Ewald = 0.3077671E+02-0.146E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 169082 1
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 1821 -------------------------------------------
RANDOM_SEED = 569612804 169724 1
--------------------------------------- Ionic step 1822 -------------------------------------------
RANDOM_SEED = 569612804 170366 1
--------------------------------------- Ionic step 1823 -------------------------------------------
RANDOM_SEED = 569612804 171008 1
--------------------------------------- Ionic step 1824 -------------------------------------------
RANDOM_SEED = 569612804 171650 1
--------------------------------------- Ionic step 1825 -------------------------------------------
RANDOM_SEED = 569612804 172292 1
--------------------------------------- Ionic step 1826 -------------------------------------------
RANDOM_SEED = 569612804 172934 1
--------------------------------------- Ionic step 1827 -------------------------------------------
RANDOM_SEED = 569612804 173576 1
--------------------------------------- Ionic step 1828 -------------------------------------------
RANDOM_SEED = 569612804 174218 1
--------------------------------------- Ionic step 1829 -------------------------------------------
RANDOM_SEED = 569612804 174860 1
--------------------------------------- Ionic step 1830 -------------------------------------------
--------------------------------------------
Iteration 1830( 1) number of electron 519.9999863 magnetization
--------------------------------------------
Iteration 1830( 2) number of electron 519.9999863 magnetization
--------------------------------------------
Iteration 1830( 3) number of electron 519.9999863 magnetization
--------------------------------------------
Iteration 1830( 4) number of electron 520.0000404 magnetization
--------------------------------------------
Iteration 1830( 5) number of electron 520.0000403 magnetization
--------------------------------------------
Iteration 1830( 6) number of electron 520.0000402 magnetization
--------------------------------------------
Iteration 1830( 7) number of electron 520.0000401 magnetization
--------------------------------------------
Iteration 1830( 8) number of electron 520.0000402 magnetization
--------------------------------------------
Iteration 1830( 9) number of electron 520.0000402 magnetization
--------------------------------------------
Iteration 1830( 10) number of electron 520.0000402 magnetization
--------------------------------------------
Iteration 1830( 11) number of electron 520.0000402 magnetization
--------------------------------------------
Iteration 1830( 12) number of electron 520.0000402 magnetization
--------------------------------------------
Iteration 1830( 13) number of electron 520.0000402 magnetization
--------------------------------------------
Iteration 1830( 14) number of electron 520.0000402 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -5.9808620 6.8095670 6.1601395 2.6187221 -5.5020820 -0.1397923
in kB -11.2187256 12.7731861 11.5550089 4.9121221 -10.3206440 -0.2622183
external PRESSURE = 4.3698231 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.29 kB
total pressure = 11.66 kB
Total+kin. -2.569 19.403 18.156 4.538 -10.062 -0.189
energy-cutoff : 400.00
volume of cell : 854.14
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.74053 4.00864 0.16761 -1.574613 -0.581511 -1.148494
1.51846 1.80369 1.46510 -0.207776 0.528063 2.592646
3.65862 3.83640 2.82086 -0.912021 0.800152 2.260054
1.53974 1.70993 4.19205 1.013038 1.792852 0.957214
3.99126 4.03233 5.54960 -1.499798 1.288137 -2.563040
1.55290 1.93007 6.83741 -0.514394 0.371120 0.415897
3.72393 3.80772 8.10459 -0.983168 0.361157 1.413760
1.38469 1.80924 9.49596 1.282868 1.648364 -2.367963
4.44282 8.74401 0.16647 -0.732211 -0.701183 0.679336
1.87675 6.22627 1.57696 -1.434168 -0.460514 0.471422
4.03114 8.18207 2.82945 0.840869 0.827690 -0.561244
1.95206 6.25356 4.20117 -1.198853 -1.713331 -1.502273
4.65455 8.82610 5.52134 -0.605536 -0.444392 -1.024238
1.85584 6.21885 6.70505 -0.343806 -0.465806 1.673480
3.91061 8.29107 8.13635 -0.085365 -1.153890 0.575454
1.83722 6.38540 9.62607 1.162731 -1.664427 0.293347
8.69745 4.50403 0.23976 0.131209 0.371268 0.569040
5.63388 1.90728 1.45037 -0.893027 0.503466 -2.112477
8.07818 3.93633 2.91252 0.820986 0.212196 -0.613026
6.00952 1.97357 4.11978 -0.911777 -0.196502 0.787922
8.69343 4.57285 5.46863 -0.494711 -0.327962 0.561845
5.97362 1.94528 6.79031 0.509684 0.325622 -1.351016
7.96570 4.10110 8.13432 1.817293 -0.503055 -0.955204
6.02151 1.92002 9.51856 -0.478693 0.888718 0.501378
9.11651 9.07184 0.37033 0.239302 -1.252297 -0.173763
5.93899 5.77360 1.16185 1.792363 1.582521 2.285200
9.14519 9.06831 3.02302 1.415928 -1.833655 1.052620
6.69713 6.64688 3.96035 -0.342257 0.971498 -1.092584
9.16034 9.11338 5.57710 1.731354 -0.782619 3.828172
6.09268 6.12924 6.55063 -0.007512 0.713763 -1.700568
8.87212 8.81204 8.25280 1.479396 -0.281555 0.006448
6.68565 6.66464 9.24679 -0.051798 0.318844 -0.647526
0.64757 0.94724 5.48556 0.301644 0.612286 0.783315
2.81061 4.70925 1.50948 0.712166 -0.269870 0.017741
4.29477 2.94095 1.44371 0.710610 0.121070 -0.006114
2.20569 2.61489 0.13178 -0.319956 -1.525982 -0.055209
0.69520 1.06617 2.88110 -1.558248 -1.594437 -0.635680
2.94152 4.71663 4.26855 0.719784 0.561902 -1.087763
4.54395 3.02053 4.20571 0.555061 -0.370633 -0.188185
2.36721 2.56320 2.93305 -0.004083 0.588962 -1.650369
0.47986 1.04638 0.14459 -0.139096 -1.015249 1.240205
2.83948 4.64882 6.73255 0.403619 1.128030 0.903227
4.50381 2.96358 6.76036 0.884696 -0.404697 0.972992
2.35303 2.65226 5.51586 -1.634595 -2.332040 -0.681218
0.55370 1.42046 8.09012 1.493998 -0.607942 -0.429895
2.86731 4.83916 9.61191 0.436243 -0.584701 -1.093526
4.54574 3.01901 9.47970 0.460895 0.674678 0.091056
2.45126 2.67906 8.22682 -1.078438 -0.656707 -0.520196
0.89667 5.40207 5.44665 -0.860375 0.252597 -0.273028
2.62901 0.36683 1.59894 0.298568 0.765749 -2.086596
4.97996 7.69211 1.39543 -0.535950 -0.107193 0.080680
2.64923 6.93487 0.26968 1.083305 -0.094577 -0.565799
0.96062 5.66491 2.92499 1.010839 0.146339 -0.425380
2.75772 0.41312 4.16530 0.383666 -0.935105 0.327205
5.10484 7.75681 4.06074 0.784520 0.461284 1.628349
2.85345 7.01392 2.81649 0.907214 -0.029503 1.658804
0.80576 5.43216 0.29395 -0.830133 -1.121945 -0.592445
2.74453 0.47179 6.83434 0.144895 0.005308 0.373228
4.86702 7.61766 6.74588 0.869344 0.814611 0.201449
2.70240 6.94388 5.50106 0.893629 0.297592 0.106090
1.01614 5.53021 8.20729 -0.718128 2.586325 -0.665902
2.54457 0.31314 9.48968 -0.970729 1.534187 -0.503670
4.97072 7.82126 9.46717 1.877409 -0.800983 -1.139460
2.82027 6.96605 8.18492 -0.649922 0.939289 -0.351026
5.11382 0.92719 5.51636 0.099367 -0.959023 -0.316868
7.56599 4.89069 1.50740 -1.651077 0.233571 -1.191787
9.20964 3.47923 1.63231 0.368679 -0.696933 -0.098857
6.59738 2.57970 0.32373 -0.043681 -0.391772 -0.973270
5.42109 1.05226 2.73263 -0.682037 -1.141174 3.098646
7.58790 5.08824 4.10409 0.764940 0.725546 0.679149
9.06164 3.38860 4.26499 0.431834 0.725497 0.299737
6.85456 2.83126 2.89799 -0.327130 0.443381 -0.634096
4.74031 0.98959 0.09437 1.594100 0.201840 -0.090462
7.47319 5.01704 6.68109 0.872284 -0.200228 0.413299
9.21989 3.67889 6.90489 -0.271151 -0.044099 -0.101392
6.64780 2.69716 5.49482 0.350708 0.974216 0.128425
5.42100 1.03982 8.11316 -1.081343 -1.307699 1.280788
7.68066 5.20524 9.40733 0.293600 0.038797 -0.341370
9.04507 3.52555 9.52849 0.792228 0.534701 1.533323
6.81277 2.95688 8.08648 -1.624216 -1.106643 1.144357
5.17852 5.30647 5.53112 -1.236928 -1.538402 -0.198736
7.51396 8.81871 0.90602 0.943619 -2.285380 -0.552094
0.94532 7.86654 1.62218 -1.233062 0.002019 0.056418
6.91381 6.69202 0.15000 -0.757498 0.727955 2.601751
5.80565 5.98088 2.74740 1.426737 0.716325 0.005783
7.45644 0.83307 4.32943 -1.289345 0.308024 -2.236844
0.79699 7.78823 4.28901 0.555430 0.164988 -2.249951
7.68189 7.70087 3.08424 0.484605 0.572821 -0.993078
5.09467 5.14099 10.72612 0.319677 -0.014230 0.572007
7.43600 0.78395 6.89099 -0.307387 -0.178340 -1.347506
9.48869 7.82646 6.76670 -0.093223 0.360105 0.433477
7.01688 7.06542 5.52701 -0.184166 0.416688 -0.106429
5.91607 5.95093 8.10785 -0.984341 0.012229 -0.095025
7.51653 0.92174 9.48529 -0.418785 0.370195 0.164146
9.56904 7.85168 9.98158 -1.428316 0.329257 0.230162
7.45583 7.90760 8.53605 -0.630477 -0.081304 -1.027780
7.32229 7.81930 0.46577 -0.647421 1.443093 0.384277
1.20837 4.60660 8.22847 0.687371 -1.924841 0.200678
7.91487 0.86260 1.77543 -0.613447 1.899071 1.217517
1.27666 8.47638 8.46385 0.140180 0.589061 -1.294901
4.76349 4.77770 2.80374 -1.133167 -1.336307 -0.284140
4.62290 4.84398 8.02842 0.313097 0.392475 0.324849
7.51033 8.02953 2.06991 -0.669033 -0.083893 0.840963
6.59114 8.90427 8.26889 0.263683 0.927755 -0.046321
-----------------------------------------------------------------------------------
total drift: -0.007101 0.000720 -0.026454
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.7702413488 eV
energy without entropy= -740.7855229838 energy(sigma->0) = -740.77533523
d Force =-0.1280653E+01[-0.128E+02, 0.103E+02] d Energy =-0.9050802E+00-0.376E+00
d Force =-0.3621545E+02[-0.110E+03, 0.376E+02] d Ewald =-0.2633693E+02-0.988E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 175502 1
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 1831 -------------------------------------------
RANDOM_SEED = 569612804 176144 1
--------------------------------------- Ionic step 1832 -------------------------------------------
RANDOM_SEED = 569612804 176786 1
--------------------------------------- Ionic step 1833 -------------------------------------------
RANDOM_SEED = 569612804 177428 1
--------------------------------------- Ionic step 1834 -------------------------------------------
RANDOM_SEED = 569612804 178070 1
--------------------------------------- Ionic step 1835 -------------------------------------------
RANDOM_SEED = 569612804 178712 1
--------------------------------------- Ionic step 1836 -------------------------------------------
RANDOM_SEED = 569612804 179354 1
--------------------------------------- Ionic step 1837 -------------------------------------------
RANDOM_SEED = 569612804 179996 1
--------------------------------------- Ionic step 1838 -------------------------------------------
RANDOM_SEED = 569612804 180638 1
--------------------------------------- Ionic step 1839 -------------------------------------------
RANDOM_SEED = 569612804 181280 1
--------------------------------------- Ionic step 1840 -------------------------------------------
--------------------------------------------
Iteration 1840( 1) number of electron 520.0000402 magnetization
--------------------------------------------
Iteration 1840( 2) number of electron 520.0000402 magnetization
--------------------------------------------
Iteration 1840( 3) number of electron 520.0000402 magnetization
--------------------------------------------
Iteration 1840( 4) number of electron 520.0000065 magnetization
--------------------------------------------
Iteration 1840( 5) number of electron 520.0000063 magnetization
--------------------------------------------
Iteration 1840( 6) number of electron 520.0000061 magnetization
--------------------------------------------
Iteration 1840( 7) number of electron 520.0000062 magnetization
--------------------------------------------
Iteration 1840( 8) number of electron 520.0000062 magnetization
--------------------------------------------
Iteration 1840( 9) number of electron 520.0000062 magnetization
--------------------------------------------
Iteration 1840( 10) number of electron 520.0000062 magnetization
--------------------------------------------
Iteration 1840( 11) number of electron 520.0000062 magnetization
--------------------------------------------
Iteration 1840( 12) number of electron 520.0000062 magnetization
--------------------------------------------
Iteration 1840( 13) number of electron 520.0000062 magnetization
--------------------------------------------
Iteration 1840( 14) number of electron 520.0000062 magnetization
--------------------------------------------
Iteration 1840( 15) number of electron 520.0000062 magnetization
--------------------------------------------
Iteration 1840( 16) number of electron 520.0000062 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -15.6520433 4.7178984 6.7294931 -4.9185469 -2.0047029 -1.3905166
in kB -29.3615548 8.8502714 12.6238074 -9.2266666 -3.7606076 -2.6084600
external PRESSURE = -2.6291586 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.04 kB
total pressure = 4.41 kB
Total+kin. -22.472 15.044 20.664 -10.045 -2.302 -3.958
energy-cutoff : 400.00
volume of cell : 854.09
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.69871 4.02064 0.13556 0.571849 -2.362279 0.316230
1.52455 1.78737 1.60963 -0.343470 -0.057636 -3.850834
3.55936 3.82330 2.84772 2.018645 0.586895 -0.866654
1.63286 1.73335 4.18137 -2.029767 -1.204736 -0.265279
3.94481 4.04693 5.44426 0.509222 0.062406 0.959525
1.47778 1.87006 6.75578 0.462215 -0.090979 0.662487
3.68514 3.83712 8.07825 1.413016 -0.537751 0.376021
1.51219 1.85188 9.37518 -0.811576 0.029288 2.032993
4.44054 8.67616 0.17079 0.031092 0.658068 -1.324070
1.79694 6.18480 1.55287 1.276114 0.088614 0.053970
4.02456 8.23525 2.78804 1.442997 -1.615355 0.749210
1.92966 6.15564 4.19870 0.302984 0.894063 -0.556838
4.65884 8.73002 5.44935 0.153420 0.520350 0.967138
1.79889 6.28188 6.74176 0.664637 -0.315678 -1.162205
3.90226 8.24950 8.17505 1.964862 0.977356 -1.386738
1.89419 6.33760 9.60513 -0.603747 -1.198382 -0.471791
8.71661 4.41041 0.18626 -1.754897 1.628966 2.836547
5.61366 1.96794 1.42765 0.822130 -0.827942 1.601674
8.07171 3.94813 2.86306 0.333021 0.772293 0.775155
5.98437 1.93307 4.18031 1.355126 0.813806 -0.912776
8.66171 4.53850 5.52828 0.724220 -0.277095 -2.333385
6.05263 1.84071 6.71292 -0.380137 0.677972 1.418889
7.92634 4.02666 8.10638 0.624141 -1.965245 -0.082202
5.93429 1.87523 9.59083 0.773743 0.103608 -2.087837
9.16609 8.97274 0.36800 0.621994 1.889348 0.270415
5.99797 5.78508 1.17908 -0.206770 -0.371326 1.951818
9.31179 9.00504 3.05510 -2.651062 -0.585379 -0.428540
6.75252 6.71434 3.91890 0.102829 0.630141 -1.156794
9.19168 9.06854 5.59007 0.486814 0.197253 0.355951
6.04146 6.11126 6.50382 0.125407 1.459776 -1.880589
8.95580 8.80169 8.31738 -1.125914 0.714636 -0.534281
6.79011 6.65339 9.19907 -0.553801 -0.187543 1.481815
0.66100 0.96186 5.46810 -0.197370 -0.134406 0.424315
2.84325 4.64752 1.49171 -1.387844 1.562173 -0.062323
4.34757 2.97453 1.41431 -0.522860 -0.306114 0.223007
2.30535 2.50898 0.22193 -0.663095 -0.429260 -1.733738
0.72213 0.95919 2.90350 0.492600 1.071994 -0.196130
2.89139 4.70080 4.16360 0.984653 -0.714129 0.659100
4.60651 3.09278 4.17770 -0.840380 -1.605642 1.141342
2.47194 2.48751 2.86668 -1.416871 -0.056623 0.384365
0.57394 0.97404 0.17394 -1.379869 -0.608702 0.571819
2.82645 4.62667 6.72319 0.892680 0.324741 0.130228
4.64315 2.96970 6.80645 -1.581471 1.328131 -0.686187
2.33383 2.48784 5.40350 1.396130 1.356826 1.956380
0.56941 1.40192 8.04769 0.620609 -0.096680 0.818214
2.78431 4.70365 9.54272 -0.296548 0.626922 -0.186896
4.68697 3.00318 9.45268 -2.533472 1.845500 -0.115342
2.43986 2.62808 8.14505 0.480853 0.418312 -0.087783
0.92943 5.35397 5.40894 -0.971614 1.029930 0.641205
2.62941 0.32915 1.50435 0.077102 0.832741 -0.148162
4.93334 7.64226 1.36728 -0.133010 0.225892 0.549401
2.70805 6.91819 0.20011 -0.256303 -1.013118 0.547693
1.03186 5.58181 2.88994 -0.603037 0.205908 -0.256088
2.74680 0.33062 4.11030 0.298414 0.198311 0.536384
5.22142 7.81708 4.11845 -0.472090 -0.098739 -1.203749
2.92796 6.97011 2.92657 0.003452 0.055685 -0.770124
0.77088 5.37397 0.22571 0.548605 0.789295 0.121676
2.74801 0.43761 6.83160 0.156006 -0.616141 -0.192607
4.99072 7.64222 6.73203 -0.272964 -0.301311 0.570250
2.77800 6.91229 5.49966 -0.973441 -0.888573 0.501587
0.94135 5.61303 8.13599 0.457484 -0.624309 0.672569
2.52863 0.35230 9.43622 1.312975 -0.714216 0.175494
5.12300 7.80734 9.36503 -1.154653 0.364957 0.829596
2.77594 7.00944 8.17311 -0.254995 -0.545830 0.055103
5.19805 0.84750 5.48505 -0.578456 0.395546 -0.416837
7.42008 4.73713 1.38654 1.359378 0.173225 -0.488276
0.31043 3.19410 1.54715 -0.408119 -0.760595 0.322613
6.62689 2.59090 0.28420 -0.551956 -0.931336 0.063481
5.42708 1.05225 2.83237 -1.010077 0.369409 -1.372566
7.64367 5.17133 4.08808 0.759692 -0.256819 0.073743
9.09350 3.45310 4.26261 0.764286 -0.497030 -0.690399
6.83786 2.90309 2.88218 -1.069152 -1.103195 0.154166
4.83947 0.95025 0.11117 -0.508462 -1.096324 0.353570
7.55665 4.98254 6.70275 -0.819179 0.364916 0.375028
0.35269 3.32373 6.78492 -1.468438 0.336005 0.179514
6.75644 2.75391 5.47879 -1.042461 -0.646049 0.114084
5.33072 0.87761 8.11339 0.063731 1.357830 0.329452
7.75114 5.17233 9.39091 -0.526377 0.317130 -0.581420
9.09454 3.52355 9.58332 1.735285 -2.042620 -1.638647
6.82910 2.75601 8.05260 0.542049 2.347887 0.880922
5.11494 5.28944 5.42310 0.266550 -0.188805 1.388162
7.61123 8.78831 0.88907 -0.222112 -0.342009 -0.934250
0.92629 7.77145 1.60204 0.196568 -0.057957 -0.160407
6.90429 6.70323 0.23478 0.144437 1.002067 -3.099307
5.84412 6.05758 2.73601 0.509704 -0.366091 0.389568
7.46849 0.82613 4.26933 0.878233 -1.226694 0.626120
0.90866 7.80091 4.23367 0.119672 -0.632247 0.167436
7.77223 7.68970 2.96282 0.129017 -0.966686 2.038637
4.99712 5.04523 0.21550 -0.022503 0.622777 -0.647571
7.46843 0.73239 6.80527 -0.760401 0.009444 0.740007
9.49481 7.83162 6.74304 0.742786 -1.077175 -0.648779
7.06013 7.07292 5.48640 -0.461035 -0.746085 1.283483
5.95121 5.87878 8.09067 -0.137200 0.086482 -0.339365
7.42018 0.97365 9.43545 2.030018 -2.076354 0.492811
9.55542 7.88005 9.89764 0.102391 -0.944260 -0.472179
7.53088 7.85061 8.42207 0.451442 -0.818678 -0.082836
7.23021 7.99453 0.35098 -0.144208 0.610280 0.771129
1.01562 4.61119 8.20585 0.356792 0.866179 -0.243506
7.66761 0.77673 2.07284 0.809874 1.168685 -0.203913
1.36855 8.49089 8.20632 0.272928 0.337729 -0.046267
4.78288 4.48700 2.76836 0.299034 1.451292 -0.286846
4.52985 4.95192 8.31103 -0.242997 -0.274344 -0.505182
7.40950 8.13753 2.14656 -0.345581 0.143695 -0.527480
6.62926 8.92343 8.33347 -0.341461 0.517529 -0.722778
-----------------------------------------------------------------------------------
total drift: 0.002703 0.017791 0.014737
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.2666258924 eV
energy without entropy= -741.2914322218 energy(sigma->0) = -741.27489467
d Force = 0.5121909E+00[-0.113E+02, 0.123E+02] d Energy = 0.4963845E+00 0.158E-01
d Force = 0.2158962E+02[-0.477E+02, 0.908E+02] d Ewald = 0.2314317E+02-0.155E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 181922 1
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 1841 -------------------------------------------
RANDOM_SEED = 569612804 182564 1
--------------------------------------- Ionic step 1842 -------------------------------------------
RANDOM_SEED = 569612804 183206 1
--------------------------------------- Ionic step 1843 -------------------------------------------
RANDOM_SEED = 569612804 183848 1
--------------------------------------- Ionic step 1844 -------------------------------------------
RANDOM_SEED = 569612804 184490 1
--------------------------------------- Ionic step 1845 -------------------------------------------
RANDOM_SEED = 569612804 185132 1
--------------------------------------- Ionic step 1846 -------------------------------------------
RANDOM_SEED = 569612804 185774 1
--------------------------------------- Ionic step 1847 -------------------------------------------
RANDOM_SEED = 569612804 186416 1
--------------------------------------- Ionic step 1848 -------------------------------------------
RANDOM_SEED = 569612804 187058 1
--------------------------------------- Ionic step 1849 -------------------------------------------
RANDOM_SEED = 569612804 187700 1
--------------------------------------- Ionic step 1850 -------------------------------------------
--------------------------------------------
Iteration 1850( 1) number of electron 520.0000062 magnetization
--------------------------------------------
Iteration 1850( 2) number of electron 520.0000062 magnetization
--------------------------------------------
Iteration 1850( 3) number of electron 520.0000062 magnetization
--------------------------------------------
Iteration 1850( 4) number of electron 520.0000076 magnetization
--------------------------------------------
Iteration 1850( 5) number of electron 520.0000075 magnetization
--------------------------------------------
Iteration 1850( 6) number of electron 520.0000077 magnetization
--------------------------------------------
Iteration 1850( 7) number of electron 520.0000077 magnetization
--------------------------------------------
Iteration 1850( 8) number of electron 520.0000077 magnetization
--------------------------------------------
Iteration 1850( 9) number of electron 520.0000076 magnetization
--------------------------------------------
Iteration 1850( 10) number of electron 520.0000076 magnetization
--------------------------------------------
Iteration 1850( 11) number of electron 520.0000076 magnetization
--------------------------------------------
Iteration 1850( 12) number of electron 520.0000076 magnetization
--------------------------------------------
Iteration 1850( 13) number of electron 520.0000076 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -7.1149146 5.0635035 3.9704544 -2.6868626 -4.3666936 -1.6381367
in kB -13.3507500 9.5013889 7.4503416 -5.0417515 -8.1938630 -3.0738743
external PRESSURE = 1.2003268 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.17 kB
total pressure = 8.37 kB
Total+kin. -6.824 16.843 15.088 -4.924 -8.568 -3.226
energy-cutoff : 400.00
volume of cell : 853.84
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.70112 4.03178 0.17563 1.100021 -0.021805 -1.224152
1.51001 1.72911 1.44645 0.142199 0.866802 2.358321
3.65508 3.88085 2.83851 -1.173597 -1.816357 0.839699
1.55654 1.67732 4.17146 0.860985 2.115274 -0.656401
3.91379 3.98074 5.52415 -0.160523 1.180009 -2.003847
1.50619 1.79315 6.70220 0.620292 1.376687 3.523295
3.78000 3.81673 8.10491 -2.039053 -0.186985 -0.100148
1.55924 1.85458 9.44872 -0.848684 0.013568 -2.711393
4.37970 8.73315 0.13685 1.352832 -0.914714 1.481751
1.83639 6.16841 1.45553 -0.849364 -0.323815 1.891048
4.07718 8.19758 2.87257 -0.232739 0.491182 -1.895408
1.98361 6.19364 4.12758 -1.087457 -0.786492 0.511951
4.65302 8.69332 5.49047 0.488031 1.093180 0.196379
1.81548 6.18517 6.71117 0.122700 0.443684 -0.382708
4.02324 8.29855 8.16580 -1.059720 -1.910617 -1.215401
1.88996 6.25999 9.54532 -0.092031 1.172968 1.414391
8.66806 4.40201 0.23279 1.409620 0.581131 -0.955456
5.67606 1.92312 1.49509 -0.572843 0.484412 -0.931098
8.13523 3.98330 2.87119 0.200558 -1.624371 -0.598161
6.02215 1.86974 4.20704 -0.139370 1.438525 -0.867333
8.68875 4.48368 5.49283 0.266949 0.487018 -1.549559
6.07222 1.85857 6.77247 -1.065481 -0.022895 -0.239171
8.00498 3.93980 8.13008 1.628342 0.492176 -1.402623
5.95608 1.88962 9.49756 -0.902670 -1.005039 -0.249252
9.21609 8.99001 0.31755 -0.900848 -2.531216 -0.985697
6.02091 5.88428 1.23340 0.697818 1.109384 -0.196507
9.31676 8.96907 3.01867 -0.536988 -1.127164 0.350937
6.81364 6.77624 3.87142 -0.312603 -0.831752 2.155754
9.18393 8.96142 5.61130 1.375741 -0.494716 -0.142026
6.05455 6.12666 6.42345 -0.622747 -1.316915 1.021175
8.93982 8.85211 8.25101 1.947735 -2.821557 0.910373
6.71743 6.58308 9.16925 1.143393 0.671356 2.888066
0.65067 0.89201 5.54394 -0.041081 0.498064 -0.744986
2.77969 4.68966 1.48389 1.309767 -0.939433 -0.263036
4.35105 2.97521 1.36181 0.515098 -0.167216 1.427570
2.31824 2.41980 0.13438 -0.141742 0.871990 -0.274763
0.74508 0.92154 2.92277 -0.707242 -0.229574 -1.602430
2.91421 4.67312 4.23626 0.257454 -0.211849 -1.150738
4.57095 2.98255 4.22049 -0.490584 -0.040456 0.019801
2.40391 2.48452 2.80540 -0.037720 0.367289 0.374186
0.53399 0.91567 0.17182 0.570586 0.832222 0.545995
2.83692 4.69517 6.70273 -0.436419 -0.569969 1.196984
4.62840 3.06817 6.76763 0.099944 -1.126800 1.015679
2.37997 2.52725 5.44872 -1.053540 -1.109889 0.010384
0.59977 1.43956 8.07014 1.166782 -1.075112 -0.260250
2.79215 4.71493 9.50481 0.390680 -0.154894 1.069476
4.56795 3.10188 9.43173 0.837972 -0.851459 1.103015
2.47732 2.62011 8.11526 0.549753 0.028489 -0.157262
0.81573 5.42917 5.36363 0.407452 -0.372227 0.422565
2.58847 0.38915 1.46017 1.223575 -1.485208 0.127370
4.92010 7.68086 1.41693 0.015406 0.156040 -0.063463
2.74620 6.78601 0.21783 -0.191877 0.657020 -1.368529
1.04072 5.57183 2.79907 0.376568 0.613054 1.302974
2.70523 0.31297 4.14544 1.046789 -0.221353 0.715710
5.22383 7.86985 4.09605 1.051020 -0.691916 0.336518
2.94976 6.98973 2.91684 0.201354 -0.303716 -0.333208
0.74429 5.41835 0.26082 -0.053171 -1.090145 -1.040711
2.81828 0.34872 6.73072 -0.667833 0.783301 1.388904
5.04473 7.60077 6.78884 -0.206379 0.507712 -0.672626
2.75326 6.84265 5.54064 0.429998 0.636196 -1.148354
0.96829 5.63626 8.20195 -0.107216 -1.542624 -1.385673
2.62647 0.36691 9.42928 -1.086480 1.037672 -0.487633
5.05657 7.84741 9.40034 1.093353 -1.187353 0.422367
2.76187 7.02923 8.24400 1.428848 0.796173 -1.325997
5.26399 0.85057 5.49765 -1.487455 -0.514568 0.160342
7.47937 4.80464 1.34352 -0.584769 0.142087 1.522353
9.28492 3.50151 1.66674 -0.390015 -1.146752 -1.433451
6.54532 2.49847 0.19106 1.163840 0.660210 1.569791
5.36449 1.04376 2.82871 0.136757 -0.248450 0.123293
7.72213 5.05376 4.05119 -0.568944 1.852966 1.110238
9.23200 3.36996 4.14620 -0.723787 0.254012 1.823305
6.79334 2.93268 2.87673 -0.017022 -1.158379 -0.418248
4.88173 0.83192 0.15525 -0.020470 1.176232 -0.902327
7.60111 5.01334 6.69481 -1.450941 -0.326477 0.254475
9.23484 3.61969 6.88173 0.703054 -1.133916 -0.168965
6.71303 2.75331 5.51322 0.529508 -0.774568 -0.117928
5.40234 0.89513 8.14298 -0.230815 1.270123 -0.003176
7.79016 5.10490 9.34659 0.102996 -0.679172 0.648674
9.24384 3.34485 9.60164 -2.142001 3.389087 1.182229
6.81481 2.79478 8.11709 -0.137694 0.355311 0.634948
5.02614 5.29202 5.44896 1.532328 0.208921 1.093878
7.66892 8.71718 0.88374 0.531429 1.072486 1.511356
0.91309 7.68971 1.58496 -0.039699 1.913484 -0.477461
6.91443 6.75811 0.14089 -0.974697 -0.512330 -1.110224
5.81562 6.05838 2.82034 1.698765 -0.066641 -0.462322
7.50449 0.72335 4.28714 -0.600272 0.174516 0.006964
0.93854 7.76569 4.23770 0.059457 -0.097160 -0.637470
7.91675 7.58089 2.99644 -0.804483 0.476948 -0.612753
5.08428 5.12225 0.25515 -2.507907 -1.555402 -1.212228
7.42572 0.62673 6.82786 -0.780260 1.723943 -0.355183
9.50937 7.73936 6.69243 0.104350 -0.224493 0.514014
7.07667 7.03424 5.52365 0.010545 0.370001 -2.454849
5.97049 5.85603 8.04650 -1.226770 -0.820449 -1.531981
7.55776 0.81930 9.46810 -1.261687 1.572933 0.249106
9.48495 7.80389 9.83029 1.634359 -0.185330 0.241555
7.49312 7.76650 8.33183 -0.250245 1.123146 -0.001086
7.15062 8.27921 0.19440 -0.370725 -0.297575 -0.015965
1.24161 4.68895 8.16235 -0.235113 -0.442551 0.164893
7.85492 0.92860 2.04212 -0.248846 0.352072 -0.466500
1.39247 8.51863 8.15709 -0.575995 0.092163 -0.222528
4.76853 4.71636 2.85776 0.054056 0.065778 -0.432341
4.45394 5.00731 8.11989 0.538964 0.636821 0.107655
7.60394 7.81153 2.01323 0.333764 0.660351 0.089029
6.76575 8.69726 8.30199 -0.014458 -0.046822 -0.411493
-----------------------------------------------------------------------------------
total drift: 0.000715 0.007530 -0.003738
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.2449427079 eV
energy without entropy= -741.2569187056 energy(sigma->0) = -741.24893471
d Force = 0.5051320E-02[-0.109E+02, 0.109E+02] d Energy =-0.2168318E-01 0.267E-01
d Force =-0.2612864E+02[-0.116E+03, 0.635E+02] d Ewald =-0.2194082E+02-0.419E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 188342 1
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 1851 -------------------------------------------
RANDOM_SEED = 569612804 188984 1
--------------------------------------- Ionic step 1852 -------------------------------------------
RANDOM_SEED = 569612804 189626 1
--------------------------------------- Ionic step 1853 -------------------------------------------
RANDOM_SEED = 569612804 190268 1
--------------------------------------- Ionic step 1854 -------------------------------------------
RANDOM_SEED = 569612804 190910 1
--------------------------------------- Ionic step 1855 -------------------------------------------
RANDOM_SEED = 569612804 191552 1
--------------------------------------- Ionic step 1856 -------------------------------------------
RANDOM_SEED = 569612804 192194 1
--------------------------------------- Ionic step 1857 -------------------------------------------
RANDOM_SEED = 569612804 192836 1
--------------------------------------- Ionic step 1858 -------------------------------------------
RANDOM_SEED = 569612804 193478 1
--------------------------------------- Ionic step 1859 -------------------------------------------
RANDOM_SEED = 569612804 194120 1
--------------------------------------- Ionic step 1860 -------------------------------------------
--------------------------------------------
Iteration 1860( 1) number of electron 520.0000076 magnetization
--------------------------------------------
Iteration 1860( 2) number of electron 520.0000076 magnetization
--------------------------------------------
Iteration 1860( 3) number of electron 520.0000076 magnetization
--------------------------------------------
Iteration 1860( 4) number of electron 519.9999824 magnetization
--------------------------------------------
Iteration 1860( 5) number of electron 519.9999826 magnetization
--------------------------------------------
Iteration 1860( 6) number of electron 519.9999828 magnetization
--------------------------------------------
Iteration 1860( 7) number of electron 519.9999827 magnetization
--------------------------------------------
Iteration 1860( 8) number of electron 519.9999827 magnetization
--------------------------------------------
Iteration 1860( 9) number of electron 519.9999827 magnetization
--------------------------------------------
Iteration 1860( 10) number of electron 519.9999827 magnetization
--------------------------------------------
Iteration 1860( 11) number of electron 519.9999827 magnetization
--------------------------------------------
Iteration 1860( 12) number of electron 519.9999827 magnetization
--------------------------------------------
Iteration 1860( 13) number of electron 519.9999827 magnetization
--------------------------------------------
Iteration 1860( 14) number of electron 519.9999827 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -1.1588997 5.3764917 0.2774209 10.1880507 2.1893218 0.6758690
in kB -2.1753846 10.0922773 0.5207501 19.1241128 4.1096024 1.2686818
external PRESSURE = 2.8125476 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.36 kB
total pressure = 10.17 kB
Total+kin. 3.944 19.205 7.373 17.808 3.350 1.164
energy-cutoff : 400.00
volume of cell : 853.53
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.77955 4.05030 0.13599 -1.293709 -2.816344 1.167804
1.55353 1.73922 1.43754 -0.772897 0.008644 0.880050
3.69952 3.79125 2.85947 -1.050469 0.037373 -0.208572
1.57441 1.71929 4.13850 -0.641521 -0.631585 -0.074830
3.92836 3.97014 5.46404 0.539458 0.199769 1.602740
1.57231 1.78475 6.79915 -1.044621 -0.109346 0.256288
3.68626 3.83496 8.16730 0.740247 -1.604572 -0.058562
1.50175 1.88453 9.38162 0.054061 -0.611151 1.435720
4.46187 8.69396 0.19450 -0.280327 0.549863 -2.485347
1.77134 6.14502 1.47688 1.233184 0.119425 0.649231
4.08966 8.17580 2.85613 -0.336067 -0.263900 -0.410294
1.98892 6.19105 4.09264 0.721729 0.631009 0.270495
4.66767 8.76320 5.49984 -1.405374 -0.644981 0.030494
1.87099 6.05164 6.64110 0.083689 2.400933 0.842769
3.99965 8.22003 8.12234 -0.091179 0.832376 1.119041
1.88481 6.27215 9.57182 0.847279 0.313441 0.016487
8.64870 4.40324 0.26322 -0.966392 0.435607 0.299755
5.65839 1.94380 1.52204 0.304535 -1.220662 -0.196954
8.10850 3.91821 2.91971 -0.718988 0.073388 -1.383861
6.01699 1.85749 4.16124 0.106852 -0.135617 1.054623
8.73623 4.51919 5.44336 -2.419208 -1.976809 1.746498
5.94697 1.87158 6.80952 -0.105058 -0.414883 0.865417
8.09701 3.89326 8.11196 -0.579312 0.547019 1.343134
5.93072 1.88408 9.53858 0.634252 -0.682252 -0.002413
9.25416 8.90315 0.30500 -0.956847 0.307934 -0.446927
5.94369 5.97943 1.19075 0.394471 0.308263 0.958917
9.16003 8.99876 2.98764 0.472812 -0.645907 0.519943
6.84846 6.74506 3.92133 0.032409 0.056929 -1.012006
9.28746 8.89811 5.63994 -0.502151 0.709676 0.487678
6.10122 6.06475 6.44674 -0.440083 -1.260669 0.969529
8.92109 8.73910 8.29632 0.653110 0.362047 -0.882421
6.67435 6.55483 9.15685 1.064380 -0.244734 0.762435
0.65074 0.89107 5.54811 0.343846 0.290266 -0.585585
2.84897 4.60913 1.49411 -0.655341 0.927325 -0.025134
4.34165 2.90431 1.47983 0.096537 0.849895 0.023387
2.33401 2.44265 0.11647 -0.627883 -0.020556 -0.205698
0.69353 0.94553 2.77655 1.115994 0.925557 1.499516
2.96831 4.61169 4.24011 -1.485430 1.047598 -0.975351
4.42131 2.84234 4.25652 1.816745 0.406432 -0.928796
2.37762 2.56763 2.83642 -0.946076 -1.235179 -0.136281
0.55108 0.90483 0.16319 0.939382 0.832236 0.070771
2.85223 4.64284 6.79456 -0.770968 0.019540 -1.283753
4.55582 3.03097 6.88316 0.284119 0.503837 -1.455314
2.29860 2.47985 5.46869 0.509182 0.571971 -0.166352
0.60581 1.39101 8.08295 0.094630 -0.080455 0.601266
2.79168 4.70889 9.60483 -0.323335 -0.494562 -0.434105
4.62389 3.02334 9.46693 -1.709777 1.934706 0.915276
2.49853 2.55645 8.10457 0.117246 1.852077 0.595730
0.81096 5.41414 5.38339 2.161002 0.344673 -0.199984
2.71024 0.30491 1.52037 -0.060006 0.758109 -0.217725
4.96235 7.58816 1.36168 0.484688 -0.568657 0.590978
2.75000 6.78118 0.20490 -0.872975 -0.129676 -0.266284
1.02027 5.64890 2.89928 -0.520777 -1.312976 -1.255467
2.70245 0.28057 4.16379 0.231263 0.563733 -0.207525
5.19688 7.80488 4.12380 0.805059 0.004682 0.419193
2.91564 6.97628 2.78939 0.774181 -0.363331 0.912687
0.73645 5.34726 0.24531 1.350005 1.155040 0.477822
2.74566 0.40880 6.81424 0.883279 -1.317756 -0.253416
5.09556 7.64718 6.79524 -0.635761 0.082677 -0.538663
2.85827 6.77407 5.40822 -1.504329 -0.131506 1.307102
0.99660 5.50873 8.20227 1.800579 -2.014714 -0.723526
2.64123 0.46404 9.36054 0.843863 -1.843868 1.124043
5.05228 7.76000 9.44156 0.191244 -0.024280 -0.637391
2.82821 7.03598 8.18927 -0.554031 -1.131986 -0.455519
5.05851 0.87200 5.56117 1.595823 0.869559 -0.480735
7.52904 4.88739 1.49794 -0.847197 0.317215 -0.479403
9.17679 3.39880 1.61314 0.381687 -0.519377 0.170174
6.58404 2.47557 0.31016 0.723488 0.218023 -0.986353
5.40724 0.94397 2.81707 -0.380066 0.368183 0.052871
7.66784 5.10539 4.17237 0.746706 -1.402765 -1.543142
9.17500 3.34931 4.22232 -0.857784 0.468956 -0.029451
6.75658 2.83686 2.80160 0.357645 0.365304 1.815947
4.85853 0.89904 0.14338 0.559514 -0.262050 -0.123040
7.52717 4.87169 6.72694 0.171462 0.749818 -0.755530
9.21906 3.49887 6.89788 0.938029 0.688767 -1.444780
6.68374 2.64679 5.56305 -0.479211 0.386760 -1.528256
5.35640 0.97701 8.14168 0.029318 0.203136 0.454138
7.80942 5.07018 9.44432 -1.779811 1.150018 -1.328268
9.20589 3.49176 9.66855 1.172468 -1.885716 -1.578729
6.81004 2.84795 8.28898 0.379265 -0.173908 -1.097777
5.08767 5.23647 5.46703 0.544786 -0.326023 0.815364
7.72608 8.59751 0.94489 -0.429818 0.531365 -1.380302
0.91419 7.75570 1.53861 0.677658 -0.125640 0.612547
6.92912 6.83836 10.68587 -0.662882 -1.246112 1.408035
5.90814 6.12223 2.80990 0.368179 -1.077349 -1.504547
7.43902 0.70032 4.33348 0.055192 -0.043800 -0.587837
0.94319 7.82607 4.15057 0.635019 -0.845348 1.220291
7.93991 7.59720 2.99801 -0.958964 -0.365636 1.503053
5.02678 5.04944 0.25345 1.787098 1.430588 0.160547
7.43088 0.62919 6.80987 0.272038 -0.519631 0.724602
9.53037 7.57192 6.76583 0.133352 1.379767 -1.429114
7.11520 6.94949 5.47178 -0.274480 1.077216 1.715697
5.90095 5.78104 8.08188 -0.718930 -0.327232 -2.359512
7.57703 0.76782 9.51721 -0.932148 0.229373 0.055382
9.63808 7.76475 9.84051 -0.676408 -0.307568 -0.666029
7.45491 7.78360 8.26545 -0.667509 -1.577602 0.719617
7.36264 7.96160 0.23779 -0.367493 0.693404 0.959287
1.49393 4.59668 8.27245 -1.595924 1.203863 0.044108
7.80687 0.98580 1.93889 -0.213065 0.085799 0.391999
1.33893 8.50463 8.11610 0.196942 0.158437 -0.246619
4.68819 4.81878 2.85699 0.314988 -0.661549 -0.053840
4.28338 5.05875 8.26893 1.278953 0.644763 -0.033297
7.65884 7.85200 2.03119 -0.308228 0.434074 -1.018288
6.68757 8.44806 8.05422 0.360493 0.965877 0.127133
-----------------------------------------------------------------------------------
total drift: -0.015396 -0.015898 -0.001292
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.7031249405 eV
energy without entropy= -741.7150686044 energy(sigma->0) = -741.70710616
d Force = 0.3375434E+00[-0.103E+02, 0.110E+02] d Energy = 0.4581822E+00-0.121E+00
d Force = 0.1142665E+02[-0.730E+02, 0.958E+02] d Ewald = 0.1808467E+02-0.666E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 194762 1
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 1861 -------------------------------------------
RANDOM_SEED = 569612804 195404 1
--------------------------------------- Ionic step 1862 -------------------------------------------
RANDOM_SEED = 569612804 196046 1
--------------------------------------- Ionic step 1863 -------------------------------------------
RANDOM_SEED = 569612804 196688 1
--------------------------------------- Ionic step 1864 -------------------------------------------
RANDOM_SEED = 569612804 197330 1
--------------------------------------- Ionic step 1865 -------------------------------------------
RANDOM_SEED = 569612804 197972 1
--------------------------------------- Ionic step 1866 -------------------------------------------
RANDOM_SEED = 569612804 198614 1
--------------------------------------- Ionic step 1867 -------------------------------------------
RANDOM_SEED = 569612804 199256 1
--------------------------------------- Ionic step 1868 -------------------------------------------
RANDOM_SEED = 569612804 199898 1
--------------------------------------- Ionic step 1869 -------------------------------------------
RANDOM_SEED = 569612804 200540 1
--------------------------------------- Ionic step 1870 -------------------------------------------
--------------------------------------------
Iteration 1870( 1) number of electron 519.9999827 magnetization
--------------------------------------------
Iteration 1870( 2) number of electron 519.9999827 magnetization
--------------------------------------------
Iteration 1870( 3) number of electron 519.9999827 magnetization
--------------------------------------------
Iteration 1870( 4) number of electron 519.9999719 magnetization
--------------------------------------------
Iteration 1870( 5) number of electron 519.9999719 magnetization
--------------------------------------------
Iteration 1870( 6) number of electron 519.9999722 magnetization
--------------------------------------------
Iteration 1870( 7) number of electron 519.9999722 magnetization
--------------------------------------------
Iteration 1870( 8) number of electron 519.9999722 magnetization
--------------------------------------------
Iteration 1870( 9) number of electron 519.9999722 magnetization
--------------------------------------------
Iteration 1870( 10) number of electron 519.9999721 magnetization
--------------------------------------------
Iteration 1870( 11) number of electron 519.9999722 magnetization
--------------------------------------------
Iteration 1870( 12) number of electron 519.9999722 magnetization
--------------------------------------------
Iteration 1870( 13) number of electron 519.9999722 magnetization
--------------------------------------------
Iteration 1870( 14) number of electron 519.9999722 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -7.8740208 5.6721249 3.4793438 1.9740294 -0.7586651 -9.5514832
in kB -14.7622872 10.6341523 6.5231060 3.7009287 -1.4223523 -17.9072091
external PRESSURE = 0.7983237 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.45 kB
total pressure = 8.25 kB
Total+kin. -8.617 19.161 14.213 4.637 -1.981 -18.717
energy-cutoff : 400.00
volume of cell : 854.58
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.76332 3.93577 0.18631 -0.491670 0.418430 -0.257902
1.49889 1.73594 1.50831 0.126097 0.880610 -0.707512
3.59931 3.73604 2.85269 1.948088 0.577068 -0.552760
1.54265 1.67695 4.15932 0.430539 1.166405 0.303695
3.96511 3.91507 5.51271 -0.846991 0.584221 -1.789700
1.51649 1.75725 6.78222 -0.389190 0.900980 2.212527
3.76100 3.77507 8.19422 -0.435891 1.045086 0.364785
1.54877 1.90739 9.45947 -0.651794 -1.129803 0.014097
4.49307 8.67975 0.14303 1.180629 -0.872963 -0.156932
1.80794 6.16486 1.51994 0.483107 0.123397 -0.943280
4.09556 8.23311 2.84719 0.831655 -0.968750 -0.784410
2.01956 6.17874 4.08421 -0.668646 -0.375125 0.441762
4.58882 8.64778 5.48531 1.243980 0.619063 -0.495247
1.93513 6.12781 6.70480 -0.314284 -0.419440 -0.183007
3.96051 8.22834 8.13163 1.520942 -1.799239 1.512776
1.93929 6.29796 9.56484 -0.518054 -2.018871 1.150291
8.53807 4.48329 0.21725 2.205073 0.192405 1.052528
5.69277 1.89838 1.56082 0.621889 -0.445088 -0.475163
8.09298 3.94078 2.91387 -0.730791 -1.128505 -1.130795
6.03182 1.77127 4.17570 -1.548978 0.583949 0.210662
8.67212 4.50736 5.55065 0.835733 0.461607 -1.569025
5.95275 1.86421 6.77079 -0.068123 -0.392614 0.356672
8.11927 3.93733 8.23293 -0.817471 -0.894550 -1.656525
6.01548 1.83127 9.60280 -0.273788 0.974103 0.310463
9.23492 8.98882 0.27419 -1.319193 -1.126929 0.742042
5.89661 6.04072 1.18261 -0.812527 -0.788078 -2.342952
9.18957 9.00300 3.05283 -0.607997 -0.581051 -1.498473
6.87729 6.69526 3.90466 -1.154829 -0.800680 2.832105
9.22980 8.95905 5.65439 -0.031986 -0.945118 -0.203542
6.11315 5.96762 6.47505 0.133218 1.052837 -0.451679
8.93720 8.63368 8.27433 -1.589551 -0.487629 0.439776
6.69901 6.58847 9.12478 -2.764285 -1.347305 1.084642
0.67948 0.92175 5.52390 -1.377531 -0.634139 -0.010596
2.81200 4.57524 1.47668 0.271463 0.814013 0.616236
4.34967 2.86550 1.47664 0.261424 -0.124515 0.199990
2.34029 2.41582 0.14839 -0.330826 0.735638 0.384572
0.68394 0.99744 2.84772 -0.244041 -1.001640 0.714488
2.85143 4.60060 4.05346 0.556204 0.937862 2.471240
4.45549 2.82850 4.22726 -0.110147 0.705214 0.276080
2.30952 2.51936 2.81261 0.023580 -0.448532 0.801831
0.67044 0.93665 0.17301 -1.539999 -0.705139 -0.404115
2.89102 4.57645 6.70743 0.037494 0.494410 0.893755
4.62652 3.01656 6.82370 -0.256504 -0.698348 1.040190
2.34401 2.44784 5.47796 -0.067698 -0.134028 -0.088030
0.59204 1.31849 8.15922 1.926843 1.104265 -0.287156
2.77954 4.67735 9.58556 0.496521 0.230011 0.575667
4.60620 3.07741 9.60642 0.145127 -1.312924 -0.998430
2.43538 2.66009 8.20367 0.441173 -0.670572 -1.063791
0.96311 5.42611 5.42318 -2.041461 -1.903189 -0.596753
2.85796 0.32853 1.55076 -1.828057 1.597313 -0.301910
4.99659 7.58122 1.33502 -0.255031 -0.114538 0.375846
2.64803 6.85095 0.23509 1.142219 0.163788 -0.774444
0.99032 5.64335 2.83064 -0.036407 0.002809 0.895688
2.66405 0.24744 4.13563 0.417452 0.720120 0.978036
5.19745 7.76943 4.08662 0.015720 0.044308 0.561985
2.93463 7.04357 2.79830 -0.246004 -1.510985 0.517097
0.79252 5.39195 0.28629 -1.135406 -0.860282 -0.862971
2.68322 0.30638 6.87840 -0.077704 1.032517 -1.040572
5.09573 7.65566 6.77144 -1.389697 0.117493 0.164426
2.85321 6.75263 5.44495 0.521376 1.013985 0.328207
1.03659 5.41196 8.17569 -0.075558 1.605699 -0.817537
2.77021 0.32285 9.53276 -2.552970 1.215069 -2.429993
5.02900 7.64708 9.37973 0.621453 0.279627 0.052612
2.80374 6.93555 8.15350 0.287098 0.318085 -0.307869
5.08202 0.85073 5.46811 -0.660199 -1.020716 1.259095
7.50529 4.85281 1.46607 -1.228584 0.451160 -0.103257
9.07484 3.32526 1.62792 1.457178 -0.222978 -0.919584
6.62034 2.50226 0.30780 0.150709 -0.004234 0.517692
5.38837 0.91282 2.86382 -0.581000 0.262472 -1.239480
7.65710 5.08462 4.10774 0.144419 0.881155 0.651586
9.05663 3.38366 4.25350 1.233875 -0.499494 0.790879
6.84539 2.75435 2.98275 -0.715084 1.044001 -1.144629
4.90670 0.85767 0.09894 0.567121 0.076837 -0.008814
7.49458 4.85972 6.74753 0.685598 0.175950 -0.481868
9.22275 3.52945 6.85469 0.487508 -0.698012 1.194241
6.63420 2.56944 5.48702 1.282208 1.740723 0.984941
5.26763 1.03904 8.16481 1.004488 -1.716140 0.064669
7.76308 5.18689 9.38686 0.097621 -1.191969 -0.107122
9.19241 3.47692 9.59377 -0.719767 0.801875 0.737329
6.84452 2.82251 8.25382 -0.093512 -0.066496 -0.286312
5.07537 5.17686 5.55287 0.287831 -0.309219 -0.822874
7.68070 8.67432 0.91310 0.483580 0.349348 1.150980
0.90924 7.86757 1.55038 0.133872 0.006990 0.935811
6.91447 6.82997 10.72312 -0.025408 -0.703723 -0.369143
6.00711 6.13559 2.71084 -0.125905 -0.906535 2.025684
7.38355 0.68103 4.34056 2.476432 -1.116459 1.079297
1.00270 7.79933 4.21735 -0.850606 1.012777 0.058734
7.87227 7.67878 3.16176 0.196802 0.787161 -2.979920
4.99938 5.09459 0.22629 0.297581 0.051764 0.700683
7.39551 0.54605 6.89346 -0.023275 1.157704 -0.528227
9.56051 7.64118 6.74347 -0.217927 0.652627 -0.462291
7.09427 6.96381 5.54537 -0.542756 -0.406377 -0.943575
5.83005 5.74433 8.02521 1.431486 1.272671 1.495309
7.45137 0.77048 9.55052 1.113718 -0.413334 -1.153867
9.59414 7.77944 9.86658 -0.429062 -0.176691 -0.696149
7.38714 7.75152 8.33289 2.231466 1.759230 -0.918160
7.24625 8.04412 0.29184 -0.342946 -0.113043 -0.127664
1.27871 4.47357 8.23876 0.628917 -0.339012 0.186865
7.64129 1.06398 2.06231 1.055300 -1.009655 0.660294
1.35451 8.40815 8.15345 0.613229 0.713095 -0.154541
4.88685 4.46286 2.91946 -0.662764 0.461594 -0.529960
4.55214 4.91407 8.43208 -0.537477 -0.267701 -0.737225
7.50230 7.85500 2.14349 1.042145 0.766580 0.456460
6.53292 8.98641 8.18646 -0.474860 0.681789 0.121114
-----------------------------------------------------------------------------------
total drift: -0.003030 -0.002467 0.050703
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.5725118594 eV
energy without entropy= -741.5976877914 energy(sigma->0) = -741.58090384
d Force = 0.1147236E+00[-0.105E+02, 0.107E+02] d Energy =-0.1306131E+00 0.245E+00
d Force =-0.3141329E+02[-0.136E+03, 0.736E+02] d Ewald =-0.3833518E+02 0.692E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 201182 1
maximum distance moved by ions : 0.80E-02
--------------------------------------- Ionic step 1871 -------------------------------------------
RANDOM_SEED = 569612804 201824 1
--------------------------------------- Ionic step 1872 -------------------------------------------
RANDOM_SEED = 569612804 202466 1
--------------------------------------- Ionic step 1873 -------------------------------------------
RANDOM_SEED = 569612804 203108 1
--------------------------------------- Ionic step 1874 -------------------------------------------
RANDOM_SEED = 569612804 203750 1
--------------------------------------- Ionic step 1875 -------------------------------------------
RANDOM_SEED = 569612804 204392 1
--------------------------------------- Ionic step 1876 -------------------------------------------
RANDOM_SEED = 569612804 205034 1
--------------------------------------- Ionic step 1877 -------------------------------------------
RANDOM_SEED = 569612804 205676 1
--------------------------------------- Ionic step 1878 -------------------------------------------
RANDOM_SEED = 569612804 206318 1
--------------------------------------- Ionic step 1879 -------------------------------------------
RANDOM_SEED = 569612804 206960 1
--------------------------------------- Ionic step 1880 -------------------------------------------
--------------------------------------------
Iteration 1880( 1) number of electron 519.9999722 magnetization
--------------------------------------------
Iteration 1880( 2) number of electron 519.9999722 magnetization
--------------------------------------------
Iteration 1880( 3) number of electron 519.9999722 magnetization
--------------------------------------------
Iteration 1880( 4) number of electron 520.0000107 magnetization
--------------------------------------------
Iteration 1880( 5) number of electron 520.0000108 magnetization
--------------------------------------------
Iteration 1880( 6) number of electron 520.0000109 magnetization
--------------------------------------------
Iteration 1880( 7) number of electron 520.0000108 magnetization
--------------------------------------------
Iteration 1880( 8) number of electron 520.0000108 magnetization
--------------------------------------------
Iteration 1880( 9) number of electron 520.0000108 magnetization
--------------------------------------------
Iteration 1880( 10) number of electron 520.0000108 magnetization
--------------------------------------------
Iteration 1880( 11) number of electron 520.0000108 magnetization
--------------------------------------------
Iteration 1880( 12) number of electron 520.0000108 magnetization
--------------------------------------------
Iteration 1880( 13) number of electron 520.0000108 magnetization
--------------------------------------------
Iteration 1880( 14) number of electron 520.0000108 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -12.4626640 -15.0972734 -3.4595267 0.1903579 6.4585671 -2.0411402
in kB -23.3082095 -28.2355691 -6.4701554 0.3560156 12.0790897 -3.8174281
external PRESSURE = -19.3379780 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.34 kB
total pressure = -12.00 kB
Total+kin. -14.498 -21.156 -0.333 0.782 13.071 -1.854
energy-cutoff : 400.00
volume of cell : 856.67
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.69344 3.89575 0.23985 0.730433 0.311996 -2.532778
1.48864 1.72701 1.50884 0.805166 0.815316 0.859443
3.61133 3.84079 2.85176 -0.260010 -0.524787 0.132071
1.55951 1.73003 4.24521 -0.960416 -0.293109 -2.276114
3.84911 3.84842 5.49791 -0.290303 1.811026 -0.179527
1.53855 1.82005 6.84883 1.163380 0.437982 0.515215
3.78666 3.83628 8.20623 -0.868967 -0.599067 0.199887
1.53305 1.82082 9.52452 1.693729 2.084740 0.399415
4.58235 8.81694 10.71022 0.251717 0.341137 1.711765
1.79741 6.18412 1.50474 0.900611 0.460051 -0.853531
4.13599 8.22515 2.77313 -1.054692 0.243664 0.616344
1.99802 6.24076 4.09394 -0.480696 -1.035694 0.833170
4.54530 8.70135 5.45475 -0.675829 0.059180 0.881057
1.88532 6.13510 6.64628 0.290815 -0.336114 0.256493
3.99014 8.14405 8.20013 0.037438 1.476057 -2.898014
1.93537 6.22020 9.54061 -0.051097 1.332883 1.853563
8.52402 4.51474 0.17615 0.688872 -1.454502 -0.584107
5.71101 1.93183 1.57303 0.602308 0.123631 -0.365341
8.12001 3.93734 2.81724 -1.164133 -0.256192 0.264703
5.94932 1.77719 4.19879 -0.283732 1.373449 -0.077226
8.66182 4.50519 5.49622 -0.310622 -0.515705 -0.365679
5.97746 1.85816 6.77521 -0.073868 0.554203 -0.038744
8.07514 3.89585 8.16393 0.317981 -0.303907 -0.586091
6.11042 1.84328 9.60700 -1.196741 0.501658 0.398975
9.18696 8.99286 0.34855 1.710702 -0.962095 -1.874412
5.84630 6.05774 1.14738 -0.499512 -1.025044 0.203096
9.19721 8.99116 3.06767 0.342412 -0.655766 -0.442831
6.85870 6.74958 3.91454 -0.838399 -0.845886 -1.230287
9.12306 8.95946 5.64151 2.116797 0.979108 0.607879
6.03434 6.02755 6.44313 -1.329312 -0.849163 -0.304088
8.85510 8.62132 8.25156 2.536286 1.116544 0.901225
6.71203 6.63552 9.15255 0.866726 0.596645 -0.606209
0.58185 0.98680 5.55753 0.307938 -0.203648 0.495376
2.76808 4.67766 1.39203 -0.628545 -0.597408 2.302883
4.38507 2.89239 1.48422 -0.852552 0.852470 0.228905
2.33511 2.48089 0.10811 -0.470079 -0.210769 1.024834
0.67311 0.99136 2.95969 0.275446 -0.287131 -0.441761
2.84023 4.65434 4.13567 0.458787 -0.184545 0.880239
4.41842 2.91437 4.17845 1.325005 -0.235287 -0.060534
2.36875 2.49290 2.80217 -0.613635 0.749043 0.820218
0.65090 0.91272 0.19040 -1.089276 -0.523593 0.109412
2.84627 4.59907 6.76866 0.117501 0.750067 -0.604951
4.56567 2.92639 6.84056 0.473841 0.166675 -0.084463
2.43435 2.43187 5.42999 -0.374848 0.837122 2.488532
0.78872 1.39683 8.23525 -2.861011 -1.780591 -2.353229
2.85057 4.73834 9.59974 0.036998 -0.148582 -0.553059
4.57805 3.02713 9.59749 0.442863 0.315561 -0.409837
2.48892 2.71288 8.14534 0.340184 -0.672649 0.994264
0.90558 5.31536 5.35907 0.630164 2.107779 1.218501
2.80007 0.47419 1.52169 0.188226 -1.882106 -0.275194
4.95086 7.64470 1.34180 0.558829 0.054759 -0.410283
2.69045 6.93149 0.17751 -1.037109 -1.366288 -0.336479
0.95190 5.67668 2.86406 0.607012 -0.059148 -1.214010
2.68855 0.30750 4.17554 0.377653 -0.698539 -0.336076
5.16019 7.75553 4.10954 0.665990 -0.174141 -0.765346
2.99751 6.90397 2.85654 0.448882 1.331701 -0.860528
0.70937 5.39575 0.16211 0.985124 0.507141 0.686316
2.63265 0.32813 6.87920 1.231594 -0.429406 -0.232080
5.00549 7.64544 6.73132 -0.576682 0.098365 0.533986
2.88138 6.80774 5.47706 -1.643619 0.153606 -0.473413
1.03084 5.51636 8.15419 -0.684339 3.042736 -0.576622
2.66188 0.29042 9.47488 0.480353 0.410622 0.301600
5.11849 7.71011 9.42532 -0.018429 0.342257 -0.122749
2.76670 7.03191 8.13512 -0.226880 -1.178813 0.378646
4.97399 0.84433 5.44717 2.193074 0.893931 0.949920
7.41038 4.85829 1.36474 1.406070 -1.134526 0.376305
9.14922 3.29392 1.53972 -0.709987 1.361208 1.034192
6.66157 2.53773 0.33977 0.064478 -0.767018 -0.543925
5.36019 0.87943 2.82755 0.245720 1.227601 -0.146568
7.69952 5.13521 4.03925 0.497500 -0.145865 0.628873
9.15889 3.41457 4.29649 -0.331001 -0.635698 -1.348138
6.71172 2.87931 2.89248 0.395073 -0.918321 -0.053618
5.03536 0.84473 0.13430 -1.159900 -0.331685 -0.490625
7.51771 4.86904 6.71365 0.154259 -0.410117 0.007223
0.37967 3.28884 6.83556 -1.301629 -0.323708 -0.093622
6.70664 2.72608 5.44259 -1.669487 -2.099699 1.074543
5.31944 0.90452 8.21060 0.081595 1.354527 0.192894
7.71536 5.11063 9.33445 -0.263602 0.246023 0.114423
9.12841 3.43893 9.64698 -0.556655 0.756093 -0.087373
6.78011 2.77341 8.20375 0.742536 0.857227 0.075565
5.02825 5.17298 5.50067 0.446818 -0.585554 0.557030
7.69097 8.66975 0.96531 -0.329591 0.004103 -1.195765
0.99829 7.90914 1.60918 -0.200299 -0.750115 -0.329077
6.94016 6.76675 10.72015 0.194135 1.149442 0.573844
5.98115 5.97683 2.70862 0.670056 1.961933 2.271676
7.42587 0.61063 4.39256 -1.634781 1.933899 0.075960
0.86780 7.74739 4.22087 1.464800 -0.147547 0.614802
7.83140 7.80257 3.02919 -1.391166 -2.266411 0.672131
4.86762 5.16981 0.28244 0.523998 -0.726392 -0.372269
7.37464 0.69755 6.92635 0.034211 -0.212470 -1.157564
9.50650 7.74015 6.70432 0.338287 -1.106576 0.169626
7.02993 6.93070 5.56054 0.975059 1.213626 -2.192521
5.93956 5.94026 8.02242 -1.125294 -1.121970 -0.537675
7.54032 0.76772 9.54387 -0.936829 0.677071 0.704577
9.54730 7.81409 9.84882 -0.062234 -0.469147 0.200576
7.46804 7.78972 8.18842 -1.324393 -2.007948 2.001676
7.35861 7.97013 0.33925 -0.719650 -0.235179 -0.188149
1.26414 4.62233 8.25457 0.770138 -3.180134 -0.035876
7.81871 0.96918 2.11259 -0.450416 0.494232 -0.367598
1.27634 8.64778 8.20367 -0.347903 -0.047184 -0.716157
4.69436 4.75239 2.79055 -0.132141 -0.131187 -0.104786
4.54881 5.00825 8.18228 0.099045 -0.379486 0.067316
7.57346 8.02969 1.97892 0.107039 0.262007 0.522820
6.63737 8.99443 8.28167 -0.343532 -0.301760 -0.632623
-----------------------------------------------------------------------------------
total drift: 0.005831 0.006725 0.064466
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.5292451970 eV
energy without entropy= -741.5410035322 energy(sigma->0) = -741.53316464
d Force = 0.1463873E-01[-0.109E+02, 0.109E+02] d Energy =-0.4326666E-01 0.579E-01
d Force = 0.3493369E+02[-0.422E+02, 0.112E+03] d Ewald = 0.1424344E+02 0.207E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 207602 1
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 1881 -------------------------------------------
RANDOM_SEED = 569612804 208244 1
--------------------------------------- Ionic step 1882 -------------------------------------------
RANDOM_SEED = 569612804 208886 1
--------------------------------------- Ionic step 1883 -------------------------------------------
RANDOM_SEED = 569612804 209528 1
--------------------------------------- Ionic step 1884 -------------------------------------------
RANDOM_SEED = 569612804 210170 1
--------------------------------------- Ionic step 1885 -------------------------------------------
RANDOM_SEED = 569612804 210812 1
--------------------------------------- Ionic step 1886 -------------------------------------------
RANDOM_SEED = 569612804 211454 1
--------------------------------------- Ionic step 1887 -------------------------------------------
RANDOM_SEED = 569612804 212096 1
--------------------------------------- Ionic step 1888 -------------------------------------------
RANDOM_SEED = 569612804 212738 1
--------------------------------------- Ionic step 1889 -------------------------------------------
RANDOM_SEED = 569612804 213380 1
--------------------------------------- Ionic step 1890 -------------------------------------------
--------------------------------------------
Iteration 1890( 1) number of electron 520.0000108 magnetization
--------------------------------------------
Iteration 1890( 2) number of electron 520.0000108 magnetization
--------------------------------------------
Iteration 1890( 3) number of electron 520.0000108 magnetization
--------------------------------------------
Iteration 1890( 4) number of electron 519.9999768 magnetization
--------------------------------------------
Iteration 1890( 5) number of electron 519.9999770 magnetization
--------------------------------------------
Iteration 1890( 6) number of electron 519.9999771 magnetization
--------------------------------------------
Iteration 1890( 7) number of electron 519.9999770 magnetization
--------------------------------------------
Iteration 1890( 8) number of electron 519.9999771 magnetization
--------------------------------------------
Iteration 1890( 9) number of electron 519.9999771 magnetization
--------------------------------------------
Iteration 1890( 10) number of electron 519.9999770 magnetization
--------------------------------------------
Iteration 1890( 11) number of electron 519.9999770 magnetization
--------------------------------------------
Iteration 1890( 12) number of electron 519.9999770 magnetization
--------------------------------------------
Iteration 1890( 13) number of electron 519.9999770 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -9.7862359 -14.3316550 -7.9177463 4.2872557 9.3941806 -8.5222766
in kB -18.2740934 -26.7618728 -14.7850139 8.0057044 17.5419982 -15.9138692
external PRESSURE = -19.9403267 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.13 kB
total pressure = -12.81 kB
Total+kin. -10.458 -20.021 -7.960 8.150 17.614 -15.912
energy-cutoff : 400.00
volume of cell : 858.01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.65620 3.94562 0.19716 1.521916 -0.723766 -0.183090
1.52295 1.81070 1.48553 -1.695227 -0.345452 2.070592
3.54262 3.89508 2.82455 0.974908 -0.467606 1.644813
1.55840 1.71114 4.14730 -0.075266 1.457319 2.151424
3.76398 3.89910 5.48038 1.287452 -0.665181 0.616163
1.56520 1.88275 6.88186 -0.258856 0.248140 -0.724587
3.73706 3.87548 8.19265 0.591471 -2.040743 -0.518447
1.56819 1.77775 9.51034 -1.554029 1.406303 -1.038614
4.53968 8.78797 0.03811 0.025598 -0.855887 0.346481
1.81203 6.20608 1.49605 0.877115 0.740046 0.486734
4.11212 8.30637 2.69737 0.532472 -1.981714 1.583301
1.90589 6.27356 4.18341 0.372873 -1.265301 -1.630049
4.53492 8.75854 5.49003 2.273397 -0.133758 -1.953373
1.83219 6.15601 6.72922 -0.068445 0.857684 -0.280474
3.99047 8.15599 8.05812 -0.286160 0.498409 1.128555
1.88389 6.24004 9.58543 -0.770676 -0.600817 -0.577884
8.55094 4.48799 0.10336 0.243862 -1.001072 0.407820
5.79441 1.98285 1.55947 -0.942856 0.456656 -0.168933
8.02146 3.94854 2.78959 1.099178 -0.118510 0.141254
5.85841 1.89174 4.21240 0.398504 -1.499929 -0.244707
8.68753 4.48885 5.44588 1.020763 -0.776308 -0.554250
5.98257 1.88578 6.83395 -0.977707 0.341554 -1.155189
8.06383 3.87820 8.06902 0.219052 0.514805 0.766559
6.01625 1.82879 9.58680 0.398766 2.034444 1.301958
9.19957 8.95400 0.27242 1.440196 -0.028451 -0.254604
5.85156 5.94194 1.18124 0.210887 0.172060 -0.918430
9.22334 8.97372 3.02887 -0.677398 -0.253036 -0.498696
6.77198 6.71058 3.86419 -0.406534 0.766673 1.174727
9.10882 9.02425 5.61978 1.645939 -0.087320 -0.413379
5.95499 6.01340 6.40299 1.266091 0.944690 -1.432033
8.90702 8.70681 8.28417 -1.719957 -0.692999 -1.043216
6.73951 6.64430 9.14081 -0.320264 -1.099418 -0.901726
0.58608 1.02560 5.53628 1.051466 -0.751845 0.275843
2.70777 4.67423 1.53982 0.141300 -0.459605 -1.924464
4.37841 3.04369 1.53551 1.089006 -1.840627 -1.371123
2.29989 2.49666 0.16643 0.247174 -0.091483 -0.532274
0.71634 0.99554 2.90185 -0.552538 -0.998143 -0.744204
2.86328 4.68133 4.25452 -0.726997 0.142866 -1.286398
4.49626 2.87427 4.17478 -1.611737 2.041506 -0.037055
2.38333 2.53968 2.85191 0.016645 -0.174854 -0.663689
0.52762 0.91822 0.26237 1.192434 0.993958 -0.974065
2.81624 4.64557 6.76719 0.553268 0.264395 0.681039
4.55555 2.96983 6.81345 -0.501448 0.697788 0.699616
2.45280 2.53568 5.51836 -1.346651 -1.297919 -0.203045
0.65098 1.37253 8.15832 1.148026 0.039695 0.455405
2.88208 4.71222 9.58027 -0.497429 0.186969 -0.255410
4.61679 3.00359 9.51174 -0.414013 0.414974 1.105341
2.51724 2.64121 8.21868 -0.676794 -0.326733 0.024667
0.84216 5.43127 5.48576 0.224663 -0.482150 -1.584260
2.76257 0.37718 1.50276 0.267628 0.002933 -0.824272
5.03207 7.58767 1.29869 -0.918446 1.390240 0.097360
2.65750 6.79715 0.13437 1.031151 0.367090 0.681906
0.92297 5.69042 2.78221 1.072879 0.381303 1.764062
2.70833 0.31823 4.14310 0.493919 0.064215 0.846582
5.18497 7.78065 4.01045 -0.169315 0.742588 0.893901
3.07011 6.96660 2.78608 -1.543860 -0.331408 0.649702
0.72843 5.37167 0.12066 0.792903 0.377547 0.641595
2.80354 0.34696 6.85024 -1.615336 0.811610 1.090915
4.97380 7.61022 6.78262 0.314214 -0.369674 -1.707038
2.73433 6.88337 5.53931 0.498405 0.216436 -0.654528
1.09855 5.44250 8.15671 -0.940612 0.369518 0.415785
2.61285 0.37401 9.47674 1.426864 -1.328872 0.521210
5.10949 7.76160 9.41881 -1.134616 0.701320 -1.299849
2.71671 7.02943 8.12231 0.895035 0.092563 0.673815
5.08500 0.86624 5.63447 -0.903097 -1.449197 -0.935922
7.44774 4.79876 1.32276 -0.646184 0.493391 0.159864
9.16051 3.40858 1.63838 0.529801 -0.247860 -0.756088
6.78619 2.47633 0.25404 -2.086326 -0.298324 0.974794
5.36536 0.92273 2.82766 -0.071132 1.379656 -0.859073
7.72317 5.05616 4.08495 0.055274 -0.192208 -0.148311
0.35898 3.09653 4.10067 -2.085522 0.956422 0.850395
6.72673 2.86117 2.85391 0.133821 -0.302162 0.130498
4.95827 0.92126 0.14883 -0.257289 -0.352473 -0.098979
7.63879 4.85858 6.69262 -2.356777 0.832316 -0.400340
0.34073 3.23322 6.83007 0.978001 -0.490826 -0.921136
6.58742 2.63871 5.48101 1.404821 1.024785 0.547763
5.34551 0.97412 8.26534 0.460451 -1.562825 -0.818556
7.70497 5.08197 9.29751 -0.208507 0.670048 0.680833
9.16527 3.45992 9.65071 0.041386 -0.476685 -0.807577
6.76327 2.82589 8.10438 0.786752 0.167858 1.122598
4.98793 5.16043 5.44348 0.827088 0.106148 0.812387
7.72167 8.70523 0.85863 -2.204739 -1.250852 -0.627791
1.13707 7.92565 1.57536 -1.894147 -0.816909 -0.447756
6.83134 6.76272 0.05699 0.177176 -0.910401 -0.144198
6.01565 5.90686 2.74937 -1.107676 -0.689080 -0.556660
7.34760 0.67500 4.33022 1.725116 -1.188660 1.038659
0.93552 7.73843 4.21437 -1.036438 1.827399 -0.300335
7.70703 7.60549 2.92470 1.822697 1.643402 -0.758323
4.96221 5.02924 0.20809 0.250543 0.862441 0.354203
7.42294 0.69297 6.90132 -1.025654 0.215658 1.112160
9.42931 7.68133 6.73016 0.268918 1.560524 0.136969
7.02829 6.98580 5.45500 -1.144077 -0.968648 0.797758
5.96962 5.88703 7.97207 -0.176028 0.154798 1.087021
7.53563 0.82082 9.53696 -0.486556 -0.526304 -0.141756
9.54155 7.78095 9.86037 -0.005897 -0.060165 -0.550307
7.50114 7.78150 8.25745 -0.487155 0.158340 1.022343
7.21077 7.94051 0.26723 0.589846 0.799883 0.857285
1.46917 4.53090 8.10355 -0.440245 -0.279778 0.230770
7.68291 0.80845 2.12184 0.313854 0.777676 0.188462
1.25753 8.63314 8.19786 2.351628 0.006315 -0.413529
4.58946 4.84658 2.75404 -0.166913 -0.106527 0.510883
4.65888 4.87415 8.21313 0.250409 0.805906 -0.053923
7.45581 8.08533 1.93672 0.508512 -0.127744 0.711860
6.72677 9.04250 8.24245 -1.129319 0.227183 -0.372445
-----------------------------------------------------------------------------------
total drift: 0.010674 0.020231 0.000270
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.4033297478 eV
energy without entropy= -741.4161244556 energy(sigma->0) = -741.40759465
d Force =-0.7283784E-01[-0.108E+02, 0.107E+02] d Energy =-0.1259154E+00 0.531E-01
d Force =-0.2074340E+02[-0.116E+03, 0.749E+02] d Ewald =-0.3390084E+02 0.132E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 214022 1
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 1891 -------------------------------------------
RANDOM_SEED = 569612804 214664 1
--------------------------------------- Ionic step 1892 -------------------------------------------
RANDOM_SEED = 569612804 215306 1
--------------------------------------- Ionic step 1893 -------------------------------------------
RANDOM_SEED = 569612804 215948 1
--------------------------------------- Ionic step 1894 -------------------------------------------
RANDOM_SEED = 569612804 216590 1
--------------------------------------- Ionic step 1895 -------------------------------------------
RANDOM_SEED = 569612804 217232 1
--------------------------------------- Ionic step 1896 -------------------------------------------
RANDOM_SEED = 569612804 217874 1
--------------------------------------- Ionic step 1897 -------------------------------------------
RANDOM_SEED = 569612804 218516 1
--------------------------------------- Ionic step 1898 -------------------------------------------
RANDOM_SEED = 569612804 219158 1
--------------------------------------- Ionic step 1899 -------------------------------------------
RANDOM_SEED = 569612804 219800 1
--------------------------------------- Ionic step 1900 -------------------------------------------
--------------------------------------------
Iteration 1900( 1) number of electron 519.9999770 magnetization
--------------------------------------------
Iteration 1900( 2) number of electron 519.9999770 magnetization
--------------------------------------------
Iteration 1900( 3) number of electron 519.9999770 magnetization
--------------------------------------------
Iteration 1900( 4) number of electron 520.0000091 magnetization
--------------------------------------------
Iteration 1900( 5) number of electron 520.0000091 magnetization
--------------------------------------------
Iteration 1900( 6) number of electron 520.0000091 magnetization
--------------------------------------------
Iteration 1900( 7) number of electron 520.0000091 magnetization
--------------------------------------------
Iteration 1900( 8) number of electron 520.0000091 magnetization
--------------------------------------------
Iteration 1900( 9) number of electron 520.0000091 magnetization
--------------------------------------------
Iteration 1900( 10) number of electron 520.0000091 magnetization
--------------------------------------------
Iteration 1900( 11) number of electron 520.0000091 magnetization
--------------------------------------------
Iteration 1900( 12) number of electron 520.0000091 magnetization
--------------------------------------------
Iteration 1900( 13) number of electron 520.0000091 magnetization
--------------------------------------------
Iteration 1900( 14) number of electron 520.0000091 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -0.2646842 3.2917796 -7.4411330 2.4963057 13.7699852 -8.9253197
in kB -0.4949995 6.1561264 -13.9160456 4.6684698 25.7519578 -16.6916996
external PRESSURE = -2.7516396 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.76 kB
total pressure = 4.01 kB
Total+kin. 7.037 11.548 -6.563 6.378 25.424 -16.069
energy-cutoff : 400.00
volume of cell : 856.71
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.70294 3.88514 0.12216 0.425484 1.203350 1.557732
1.45139 1.78412 1.48364 1.028372 -0.203697 0.100807
3.52113 3.88906 2.84477 1.786418 -0.104077 0.061099
1.61766 1.75550 4.16717 -0.269577 0.420922 -0.414178
3.81255 3.92628 5.55386 0.123109 1.576599 -0.141236
1.54441 1.80810 6.86092 1.544123 0.534089 0.604002
3.79117 3.81151 8.24320 -0.552288 1.526964 -1.029111
1.55872 1.82932 9.45116 0.476037 -0.022741 1.069235
4.51452 8.76650 0.00619 -1.258926 -0.745368 0.637701
1.85317 6.21129 1.48225 0.100506 -0.159211 -0.572389
4.00823 8.18091 2.66068 1.032814 1.216095 0.061510
1.83729 6.14588 4.14814 1.204733 1.571875 0.803634
4.66052 8.76628 5.36700 -2.081720 -1.946184 1.176924
1.81890 6.23735 6.74036 1.039628 -0.845583 -0.425457
3.93298 8.21723 8.03123 0.351220 0.680541 0.185099
1.82343 6.20214 9.54049 1.185008 0.642589 1.638032
8.60815 4.43349 0.13593 -1.062273 1.535543 1.509563
5.74873 2.01252 1.53425 0.241000 0.073020 0.019901
8.03018 3.98714 2.78568 -1.329533 -1.134470 0.173424
5.78640 1.82950 4.22495 1.832687 1.331188 -0.834111
8.75323 4.40504 5.46123 -1.908631 1.285839 -0.111025
5.95367 1.86075 6.78843 0.493738 0.968336 0.648021
7.99789 3.92787 8.15145 0.729578 1.047589 -0.850890
5.92446 1.93353 9.60084 1.560655 -1.298164 1.267022
9.23318 8.95562 0.23212 -2.420721 -0.075488 -1.418525
5.93038 5.90048 1.09134 0.505256 0.157258 0.144943
9.18086 8.94279 2.96853 -0.617948 0.860683 -0.943216
6.64364 6.76104 3.81519 0.895065 -0.896114 0.875091
9.22677 9.12994 5.60492 0.009394 -1.028969 -0.970632
5.99745 6.01536 6.39740 -0.092637 -0.099986 0.662687
8.89134 8.72000 8.27005 -0.369439 -0.799228 0.150861
6.71118 6.68002 9.12946 -1.624798 -2.303210 0.632573
0.76601 0.96651 5.56196 -1.614306 -1.261507 -0.180600
2.75491 4.61679 1.49247 0.456320 1.173894 -0.897305
4.47460 3.05539 1.40173 -0.774896 -0.782711 0.827925
2.28332 2.54395 0.14711 0.089076 -0.552831 -0.104212
0.70213 0.99200 2.85384 0.269321 0.018375 0.521143
2.78071 4.62571 4.20885 0.042635 0.657183 0.222839
4.39623 2.90105 4.35284 1.132889 -0.630304 -1.596058
2.45247 2.54235 2.77903 -1.556119 -1.197836 0.749522
0.55744 1.00282 0.15243 -0.397962 -0.651351 0.813107
2.95163 4.75565 6.78621 -1.051601 -0.495496 0.367318
4.53922 3.00770 6.92191 1.417402 -1.204264 -1.502669
2.36809 2.53226 5.52981 0.275098 0.073186 -0.310289
0.69500 1.27638 8.17137 0.369626 1.506533 -0.753373
2.84286 4.68818 9.54348 0.380816 -0.325420 0.311315
4.61036 3.04081 9.58447 -0.434302 -0.884256 -0.454759
2.53728 2.58616 8.19580 -0.345514 0.677618 0.346373
0.77084 5.50024 5.35535 -0.123106 -1.359914 1.339002
2.69273 0.34653 1.49334 -0.341233 0.020189 0.076382
5.01986 7.70611 1.31848 -0.183265 -1.115733 -0.142524
2.69308 6.84672 0.09876 -0.335848 -0.905452 0.197016
0.95306 5.71501 2.83706 -0.124558 -0.790662 -1.398183
2.79856 0.34575 4.13480 0.234212 -0.454918 0.304613
5.17731 7.69785 4.05866 -1.136852 1.448972 -1.531618
2.86794 7.00329 2.74579 0.919239 -0.612763 0.620881
0.83092 5.32198 0.17862 -0.587481 0.041667 0.172897
2.84904 0.46857 6.90390 -0.409740 -1.002297 -0.216655
4.84726 7.56081 6.65275 0.831401 0.570254 -0.100843
2.70742 6.88506 5.50254 -0.612850 -0.261282 -1.197686
1.04623 5.34580 8.17670 -0.254442 0.954076 -0.576247
2.64141 0.34354 9.57259 -1.522350 1.041621 -1.472593
5.02935 7.89340 9.27186 1.637978 -2.041504 0.529356
2.81852 6.96360 8.16416 -1.651198 -0.304076 -0.594712
5.08204 0.78535 5.57934 1.436194 1.176663 -0.367517
7.38848 4.85887 1.33099 1.693436 -0.867496 -0.264820
9.15790 3.50028 1.60798 0.431871 -0.939996 -0.507796
6.71577 2.44620 0.29447 -0.506418 0.340790 -1.091069
5.32742 1.06661 2.78213 -1.354391 -1.894970 1.559326
7.65980 4.99351 4.03933 0.126696 1.055779 0.761159
9.21670 3.38414 4.19468 0.272427 -0.736587 0.334626
6.75091 2.77275 2.81660 1.028571 1.421235 0.553223
4.86663 0.85689 0.13103 1.728162 2.111995 -0.467072
7.49359 4.83633 6.64373 1.655843 -1.093951 -0.017890
0.42063 3.18725 6.81020 -2.313549 1.324182 -0.266578
6.67400 2.62157 5.45320 -1.227907 -0.485900 0.827585
5.33066 0.95099 8.24966 -0.480725 2.187461 -1.055796
7.61111 5.06129 9.40087 1.447403 -0.227502 0.088952
9.23966 3.55242 9.59092 -0.248430 -1.423957 -1.185925
6.75904 2.83858 8.23556 -0.052361 -0.467956 -0.230796
5.02886 5.21299 5.40185 -0.309472 -1.426076 0.571937
7.64114 8.72321 0.79504 -0.083221 -0.179497 -0.230232
0.94961 7.81751 1.43649 0.464034 -0.351113 1.333996
6.83088 6.75435 0.01988 -0.399571 0.220335 0.453301
5.90015 5.90213 2.68551 -0.355778 0.929743 0.120861
7.41608 0.58251 4.36498 -0.773717 1.202247 0.698870
0.99673 7.86035 4.13747 0.513046 -0.717124 1.022312
7.80054 7.60554 2.93814 -0.432949 -0.323642 1.072805
5.10972 4.99144 0.09767 -2.312533 0.181381 0.173943
7.38396 0.74120 6.92382 0.263018 -0.293954 0.191786
9.39034 7.78420 6.75148 0.808485 0.061871 -0.219115
6.92934 6.93717 5.41349 0.883006 0.415675 0.287230
6.00561 5.80917 8.02848 -0.956948 1.122703 -2.122999
7.57294 0.76708 9.57385 -0.811121 0.966860 -0.549698
9.45354 7.68969 9.80639 0.527393 0.017674 -0.300762
7.38869 7.83922 8.37637 2.467910 2.052450 -2.009745
7.14610 8.03391 0.20784 0.742757 0.998511 0.991993
1.39184 4.40590 8.34647 -0.261306 0.870444 -0.665826
7.60098 0.78862 1.99839 1.318104 0.232329 1.558709
1.35110 8.62285 8.27789 -0.002497 -0.968823 -0.520838
4.71597 4.70226 2.87453 -0.949815 -0.599721 0.381325
4.68273 4.91257 8.31551 -0.726425 -0.640725 -0.040840
7.43009 8.18401 2.20946 -0.769035 0.007280 -1.814910
6.67156 9.10695 8.15691 -0.068853 -1.552709 0.347358
-----------------------------------------------------------------------------------
total drift: -0.013942 0.024891 0.039530
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.6142214766 eV
energy without entropy= -740.6266638271 energy(sigma->0) = -740.61836893
d Force =-0.7400084E+00[-0.124E+02, 0.109E+02] d Energy =-0.7891083E+00 0.491E-01
d Force =-0.4928290E+02[-0.146E+03, 0.477E+02] d Ewald =-0.3766574E+02-0.116E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 220442 1
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 1901 -------------------------------------------
RANDOM_SEED = 569612804 221084 1
--------------------------------------- Ionic step 1902 -------------------------------------------
RANDOM_SEED = 569612804 221726 1
--------------------------------------- Ionic step 1903 -------------------------------------------
RANDOM_SEED = 569612804 222368 1
--------------------------------------- Ionic step 1904 -------------------------------------------
RANDOM_SEED = 569612804 223010 1
--------------------------------------- Ionic step 1905 -------------------------------------------
RANDOM_SEED = 569612804 223652 1
--------------------------------------- Ionic step 1906 -------------------------------------------
RANDOM_SEED = 569612804 224294 1
--------------------------------------- Ionic step 1907 -------------------------------------------
RANDOM_SEED = 569612804 224936 1
--------------------------------------- Ionic step 1908 -------------------------------------------
RANDOM_SEED = 569612804 225578 1
--------------------------------------- Ionic step 1909 -------------------------------------------
RANDOM_SEED = 569612804 226220 1
--------------------------------------- Ionic step 1910 -------------------------------------------
--------------------------------------------
Iteration 1910( 1) number of electron 520.0000091 magnetization
--------------------------------------------
Iteration 1910( 2) number of electron 520.0000091 magnetization
--------------------------------------------
Iteration 1910( 3) number of electron 520.0000091 magnetization
--------------------------------------------
Iteration 1910( 4) number of electron 520.0000064 magnetization
--------------------------------------------
Iteration 1910( 5) number of electron 520.0000063 magnetization
--------------------------------------------
Iteration 1910( 6) number of electron 520.0000062 magnetization
--------------------------------------------
Iteration 1910( 7) number of electron 520.0000063 magnetization
--------------------------------------------
Iteration 1910( 8) number of electron 520.0000063 magnetization
--------------------------------------------
Iteration 1910( 9) number of electron 520.0000063 magnetization
--------------------------------------------
Iteration 1910( 10) number of electron 520.0000063 magnetization
--------------------------------------------
Iteration 1910( 11) number of electron 520.0000063 magnetization
--------------------------------------------
Iteration 1910( 12) number of electron 520.0000063 magnetization
--------------------------------------------
Iteration 1910( 13) number of electron 520.0000063 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 5.8954903 0.9994406 7.0880345 5.1292345 10.4628968 -9.0425054
in kB 11.0451294 1.8724398 13.2793466 9.6095585 19.6021102 -16.9410241
external PRESSURE = 8.7323053 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.70 kB
total pressure = 15.43 kB
Total+kin. 18.444 8.672 19.168 9.665 18.800 -15.796
energy-cutoff : 400.00
volume of cell : 855.18
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.70619 3.91295 0.18086 -0.010942 -0.131117 -1.774441
1.51813 1.69870 1.48708 -1.002043 -0.202977 -0.188597
3.47788 3.83557 2.79131 3.112587 1.024539 2.111467
1.59623 1.85364 4.19014 -1.751641 -2.204232 -1.638868
3.84913 4.07888 5.58232 1.683591 -3.016121 -2.857277
1.64037 1.74067 6.81583 0.134761 1.147745 -0.237771
3.79976 3.80097 8.28573 -1.387599 -2.368714 -2.209804
1.56185 1.85241 9.44133 -0.693104 0.011078 0.633046
4.48798 8.70917 0.06982 0.387362 0.094672 -0.910232
1.81211 6.19584 1.49023 0.117345 0.323225 0.673211
4.02498 8.12558 2.71864 0.254126 1.562633 -0.693586
1.81046 6.17984 4.17922 -0.227765 -0.584157 -1.967118
4.60749 8.71569 5.29019 1.284438 1.912726 2.327819
1.85902 6.25599 6.70761 -0.335079 0.067393 0.343365
3.98428 8.16791 8.04048 -0.248345 0.201078 0.481704
1.82840 6.21302 9.60570 0.598760 -0.049632 -0.674384
8.59799 4.46815 0.18670 0.197940 -1.888310 -1.522232
5.70562 1.96818 1.58942 0.018203 -1.192282 0.493130
8.02069 3.96459 2.78355 0.902862 -0.765733 -0.003145
5.88012 1.89318 4.25084 -1.111640 -0.525436 -0.504324
8.64024 4.46146 5.45535 0.639328 -1.127608 -1.135550
6.03247 1.85229 6.83960 -0.838882 1.397265 -1.150505
8.03001 3.94635 8.10823 1.268575 -0.941353 -0.141984
5.95331 1.95530 9.64593 1.004088 -1.621638 -1.366885
9.15340 8.96540 0.18280 0.397203 -0.327639 -1.108569
5.94267 5.87133 1.07684 -0.209864 -0.028468 -0.708696
9.06028 8.92673 3.02314 0.605985 -1.046321 0.249261
6.63710 6.72678 3.82329 0.745736 -0.318183 -0.512723
9.19723 9.07678 5.59373 -0.175899 0.568202 0.278568
5.97321 6.01770 6.38862 0.808804 0.696894 -1.491023
8.87313 8.70426 8.21547 0.953751 0.376131 0.031505
6.63177 6.61194 9.09671 1.952003 2.796445 2.132932
0.70224 0.86285 5.56936 1.047284 1.540301 0.189825
2.81291 4.65674 1.37370 -1.008158 0.177120 2.365266
4.41428 2.95602 1.37536 -0.752824 0.372376 1.846489
2.30959 2.52866 0.14231 -0.645429 -1.186927 0.043883
0.74208 1.04215 2.89842 -0.508185 -1.289229 -0.102924
2.77276 4.63998 4.25399 -0.147780 0.387191 -0.539003
4.44399 2.93954 4.31529 0.392393 0.774890 -1.706784
2.43402 2.45224 2.77191 0.296823 1.504969 0.360298
0.57026 0.88599 0.14365 -0.120167 0.607265 0.731770
3.03024 4.73698 6.86258 -1.726195 0.780968 -0.559111
4.59133 2.91607 6.75638 -0.862124 1.826421 1.905283
2.38632 2.54747 5.44557 -0.670857 -0.484242 2.215013
0.77235 1.33493 8.10229 -0.282779 -0.979100 0.328443
2.83845 4.76597 9.53594 0.723975 -1.354041 0.121922
4.57794 2.96117 9.56158 -0.576106 0.967423 0.547287
2.54970 2.63789 8.25520 0.063842 0.227988 -1.193071
0.72253 5.44596 5.38098 1.332747 0.334798 0.787415
2.59483 0.24970 1.42503 1.104425 -0.093713 1.244025
5.01680 7.62865 1.33586 -0.666011 0.522633 -0.612698
2.68529 6.79200 0.18400 -0.189175 0.373637 -0.596407
0.93545 5.68473 2.83438 0.456033 -0.538403 -0.653417
2.78213 0.33078 4.17123 -0.903992 -0.043344 -0.857462
5.09806 7.71810 4.01963 1.068463 -0.958735 -0.839448
2.90625 6.93149 2.78464 -0.359828 -0.320317 0.171669
0.80663 5.27824 0.21887 0.364960 1.656487 -0.510784
2.91344 0.41054 6.88141 -1.177533 0.179633 -0.023143
4.87614 7.56846 6.57737 0.703805 -0.820021 0.632875
2.65559 6.87136 5.39619 1.336011 0.021370 1.629992
1.05943 5.48418 8.05512 0.267783 -2.638716 0.571383
2.62667 0.25563 9.55357 0.732951 -0.175063 -1.410279
5.11139 7.66409 9.34445 -1.194082 0.905024 -0.636831
2.75899 6.93444 8.10350 1.289173 1.824052 -0.074321
5.11842 0.84485 5.44484 -0.768522 -1.722458 1.441286
7.45849 4.86189 1.34676 -0.974306 0.157798 0.357644
9.16959 3.46279 1.53799 -0.076762 -0.735728 0.897406
6.65244 2.46760 0.34055 0.479689 0.393952 -0.513001
5.20920 0.96887 2.85959 1.333764 1.624192 -0.599866
7.69538 5.07234 4.01884 -0.623241 -0.014011 -0.172420
9.15439 3.36267 4.17427 -0.203263 0.606228 1.005137
6.78464 2.81604 2.75911 -0.868072 -0.329402 1.603380
4.92290 0.87862 0.06686 -0.994144 -1.168211 0.894662
7.49753 4.73918 6.59305 -2.070343 1.881846 1.610686
0.34349 3.19650 6.81021 -0.101618 0.537248 -1.029248
6.69776 2.61015 5.52220 0.488933 0.760505 -0.515750
5.35178 1.06873 8.19658 -0.627079 -1.720229 0.233500
7.67982 5.08729 9.38029 -0.109513 0.335028 -1.193531
9.14329 3.44324 9.55134 -0.229221 0.758582 0.901165
6.77971 2.82220 8.18933 0.538711 0.946059 0.808731
5.10477 5.18255 5.32447 -0.299573 0.007680 1.070143
7.62653 8.73169 0.83557 -0.890154 -0.590568 -0.591031
0.83299 7.79342 1.48192 0.623972 -0.063011 0.540725
6.93280 6.78758 10.67543 -0.513443 0.341884 0.678493
5.84217 5.95711 2.65970 0.448436 -0.322072 0.416523
7.34875 0.62232 4.41986 0.264730 0.260599 0.246733
0.96484 7.86932 4.20279 -0.454302 -1.303838 -1.402413
7.68692 7.64848 2.92831 0.280825 0.037936 -0.111065
4.99027 5.00332 0.07614 1.105877 1.335537 1.266314
7.40970 0.72882 6.96580 0.416953 -0.621363 -0.694584
9.48195 7.81656 6.74225 0.147251 -0.180080 -0.216409
6.95747 6.91234 5.39098 0.269142 0.485913 1.219168
5.92649 5.88124 7.96629 -1.043082 -1.287291 -2.494604
7.53190 0.76127 9.51609 -0.594973 1.611804 1.701883
9.52477 7.72876 9.77641 -0.514228 -1.106762 1.166850
7.40230 7.94022 8.35888 -1.197088 -3.012675 -0.289567
7.04360 8.23641 0.14724 0.924080 0.607978 1.132851
1.62311 4.56635 8.00017 -1.948966 1.729167 0.223980
7.72205 0.91516 2.29133 -0.698399 1.015844 -1.410347
1.30869 8.59349 8.39743 0.156545 0.171884 -1.296177
4.61264 4.83531 2.89948 -1.579239 -1.718410 -0.268213
4.63908 4.79624 8.32494 2.091908 1.895683 0.013291
7.55891 7.90995 1.83553 -0.222651 0.524989 0.417899
6.62132 9.10339 8.08916 -0.428591 -0.077893 0.642651
-----------------------------------------------------------------------------------
total drift: 0.004124 -0.002866 0.028328
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.5018521733 eV
energy without entropy= -740.5136071472 energy(sigma->0) = -740.50577050
d Force =-0.2103776E+00[-0.111E+02, 0.107E+02] d Energy =-0.1123693E+00-0.980E-01
d Force = 0.1007259E+02[-0.622E+02, 0.823E+02] d Ewald = 0.2360564E+02-0.135E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 226862 1
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 1911 -------------------------------------------
RANDOM_SEED = 569612804 227504 1
--------------------------------------- Ionic step 1912 -------------------------------------------
RANDOM_SEED = 569612804 228146 1
--------------------------------------- Ionic step 1913 -------------------------------------------
RANDOM_SEED = 569612804 228788 1
--------------------------------------- Ionic step 1914 -------------------------------------------
RANDOM_SEED = 569612804 229430 1
--------------------------------------- Ionic step 1915 -------------------------------------------
RANDOM_SEED = 569612804 230072 1
--------------------------------------- Ionic step 1916 -------------------------------------------
RANDOM_SEED = 569612804 230714 1
--------------------------------------- Ionic step 1917 -------------------------------------------
RANDOM_SEED = 569612804 231356 1
--------------------------------------- Ionic step 1918 -------------------------------------------
RANDOM_SEED = 569612804 231998 1
--------------------------------------- Ionic step 1919 -------------------------------------------
RANDOM_SEED = 569612804 232640 1
--------------------------------------- Ionic step 1920 -------------------------------------------
--------------------------------------------
Iteration 1920( 1) number of electron 520.0000063 magnetization
--------------------------------------------
Iteration 1920( 2) number of electron 520.0000063 magnetization
--------------------------------------------
Iteration 1920( 3) number of electron 520.0000063 magnetization
--------------------------------------------
Iteration 1920( 4) number of electron 520.0000204 magnetization
--------------------------------------------
Iteration 1920( 5) number of electron 520.0000200 magnetization
--------------------------------------------
Iteration 1920( 6) number of electron 520.0000199 magnetization
--------------------------------------------
Iteration 1920( 7) number of electron 520.0000200 magnetization
--------------------------------------------
Iteration 1920( 8) number of electron 520.0000200 magnetization
--------------------------------------------
Iteration 1920( 9) number of electron 520.0000200 magnetization
--------------------------------------------
Iteration 1920( 10) number of electron 520.0000200 magnetization
--------------------------------------------
Iteration 1920( 11) number of electron 520.0000200 magnetization
--------------------------------------------
Iteration 1920( 12) number of electron 520.0000200 magnetization
--------------------------------------------
Iteration 1920( 13) number of electron 520.0000200 magnetization
--------------------------------------------
Iteration 1920( 14) number of electron 520.0000200 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -1.7401148 -6.1144199 -1.9143229 6.1867979 5.0998541 -12.0970591
in kB -3.2662493 -11.4769550 -3.5932432 11.6128107 9.5725836 -22.7065536
external PRESSURE = -6.1121492 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 5.95 kB
total pressure = -0.16 kB
Total+kin. 1.915 -5.390 2.993 10.904 9.886 -23.949
energy-cutoff : 400.00
volume of cell : 853.57
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.69487 3.86344 0.16926 0.707115 1.292887 1.199557
1.47062 1.59732 1.46865 1.454985 1.094013 0.535061
3.52257 3.86427 2.89045 1.104963 0.586446 -1.642224
1.48543 1.79198 4.11342 1.348323 0.261519 0.787698
3.91142 4.03070 5.51946 -1.942333 -0.885330 -0.991082
1.68593 1.76990 6.76193 -0.781650 -0.577232 2.696215
3.83006 3.80237 8.17739 -1.733798 0.698998 1.027515
1.50385 1.82677 9.42119 0.856544 -0.479331 -0.653413
4.53283 8.70999 0.08731 -0.991532 -1.348959 -1.505807
1.82523 6.26258 1.52507 0.325338 -1.623810 0.643938
4.06741 8.20629 2.72648 -0.639115 -1.755875 0.188974
1.82715 6.23056 4.12253 1.187621 -1.701297 0.046314
4.66392 8.83484 5.37034 -1.764177 -2.379344 0.228985
1.85781 6.17632 6.71649 0.994770 -0.735917 -0.820359
4.04088 8.11118 8.07345 -0.403500 0.494960 -0.574153
1.91146 6.24045 9.60362 -0.085877 -1.424718 -0.658587
8.64223 4.41500 0.18217 -0.130213 1.636777 -0.272798
5.70627 1.92446 1.58590 -0.634645 1.703348 -2.544298
8.10446 3.87469 2.76599 -1.341652 0.656344 1.111785
5.87509 1.89517 4.17954 0.273111 -0.197608 1.098814
8.56117 4.49436 5.43643 0.230818 1.360261 -0.417258
6.09950 1.97019 6.86919 -1.405598 -0.927737 -1.450179
8.10929 3.92106 8.04217 -1.358830 1.925074 0.399495
6.04979 1.93087 9.55714 -1.173953 -0.399024 1.720215
9.17278 8.97546 0.13366 -2.354871 -0.739490 2.386565
5.89948 5.87233 1.18901 0.278316 0.669536 -1.020729
9.09511 8.93676 2.99228 -1.338420 0.621087 -1.459822
6.74149 6.71339 3.82717 -0.171482 -0.267935 0.626991
9.20751 9.01990 5.57601 0.450692 0.239420 0.039605
5.96080 6.03544 6.28522 1.831569 1.365611 3.243238
8.92741 8.71508 8.16042 -2.205974 -1.403359 0.987983
6.66436 6.67931 9.07949 -1.716687 -3.323665 1.103352
0.70516 0.91433 5.52328 -0.219516 -0.250659 -0.362234
2.80119 4.66691 1.48736 -0.316119 -0.580301 -0.792649
4.32965 2.94153 1.50257 1.347258 -0.479969 -0.804505
2.25725 2.37827 0.15722 0.198324 0.197484 -0.479958
0.64032 0.99869 2.81932 0.178702 -0.781073 1.740776
2.72971 4.62793 4.18266 1.144011 0.018811 1.471293
4.50158 3.03960 4.19111 0.283310 -1.600731 1.597977
2.49331 2.45787 2.78231 -3.244466 -1.046826 0.897623
0.57076 0.82964 0.19341 -0.026929 0.411843 -0.785202
2.95933 4.69607 6.81625 -0.450183 0.564447 -1.308136
4.53940 2.97845 6.90069 2.164034 -1.060156 -2.476691
2.36942 2.56113 5.53776 0.273501 -0.464875 -2.402357
0.75013 1.28901 8.03130 -0.265726 0.546409 0.408678
2.93002 4.67959 9.52036 -1.533774 0.503772 1.024186
4.59686 2.98033 9.51050 0.430501 -0.533156 0.902297
2.48197 2.68558 8.20627 -0.708209 -0.385945 -0.504264
0.80609 5.40158 5.41973 -0.337546 -0.440910 0.027232
2.63739 0.14629 1.48757 -0.961419 2.478343 0.086195
4.96090 7.58792 1.30453 1.064406 -0.595941 0.661460
2.66338 6.84637 0.22545 0.617741 0.375969 -1.659482
0.98758 5.60200 2.80392 -0.969063 0.381283 0.220771
2.70557 0.36324 4.07113 0.724661 -0.360537 1.547488
5.12859 7.75390 4.00748 0.403469 0.695850 0.610259
2.93626 6.85719 2.79557 0.511589 2.045688 0.481277
0.81798 5.35900 0.20876 -0.756684 -1.114073 -0.525705
2.85285 0.40273 6.94490 0.428785 -0.450702 -1.674758
4.96898 7.53787 6.63942 -0.821598 1.788676 -0.935493
2.72161 6.89396 5.41071 -0.459257 -0.886909 0.745280
1.00760 5.44710 8.16006 1.139440 -2.131412 -0.162763
2.68110 0.22466 9.45334 -0.258821 0.842700 0.494017
5.07290 7.64430 9.37147 1.032550 0.062559 -0.239857
2.83428 6.91616 8.08465 -0.681111 0.417773 0.762604
5.14843 0.77180 5.48144 0.806916 2.281515 0.387213
7.51025 4.85355 1.38221 -0.092865 -0.975440 0.325767
9.17098 3.31038 1.58779 -0.013807 0.462294 -0.831892
6.60250 2.58278 0.34408 -0.113635 -0.743693 -0.473046
5.25573 1.00929 2.80422 -0.152602 -1.175627 2.100769
7.70851 5.08753 3.91467 -0.023722 0.610346 1.504651
9.15043 3.41951 4.24181 0.122660 -1.201786 -1.360462
6.70019 2.83653 2.92403 1.067637 0.251623 -0.892796
4.88893 0.82312 0.16399 1.005619 1.656359 -0.355417
7.36348 4.87433 6.60199 1.764163 -0.801294 -0.754084
9.12423 3.51898 6.75735 0.922905 -0.337347 1.403659
6.76651 2.61689 5.47122 -1.547647 0.503722 1.289002
5.34633 0.96130 8.17756 1.142443 0.235055 0.296621
7.76797 5.13502 9.23939 -0.219141 -0.388018 0.510223
9.10858 3.39749 9.57528 0.494659 -0.130962 -0.198372
6.82438 2.85103 8.17851 -0.078064 -0.106175 0.088617
5.14256 5.09847 5.34655 -0.856655 0.059602 -0.495599
7.62810 8.73155 0.88368 0.595885 0.531324 -1.805371
0.84538 7.78301 1.53052 0.620933 0.133389 0.001074
6.91841 6.67411 0.09220 -0.962732 -0.253794 -0.928796
5.78269 5.92925 2.78793 1.380971 0.430744 -0.769603
7.32350 0.66053 4.45319 1.922947 -0.897222 -1.153336
0.87233 7.74765 4.16231 -0.346501 0.527700 -0.391123
7.64039 7.75133 2.92856 -0.045691 -0.029125 0.314235
4.95905 5.07927 0.18291 0.148859 -0.642493 0.340817
7.45159 0.61672 6.95666 -0.679373 1.563341 -0.904365
9.54660 7.72330 6.72779 -0.703007 1.249577 -0.375400
7.03055 6.97413 5.44890 -0.126776 -0.016422 -1.848387
5.89465 5.87161 7.87962 0.530490 1.205443 1.979923
7.52758 0.93850 9.53789 0.398318 -1.747051 -0.593637
9.51449 7.77457 9.80150 -0.086956 -0.931403 -0.445164
7.41914 7.77307 8.24688 2.360002 2.701605 -0.394986
7.31241 7.80209 0.51020 -0.090272 0.540760 -0.285846
1.25772 4.38571 8.22212 0.001512 2.992108 -0.191184
7.67499 0.94349 2.09423 0.241257 0.060828 1.042086
1.30385 8.48619 8.23660 1.871861 0.639774 -0.090006
4.64421 4.75908 2.86814 -0.922718 -0.706251 -0.035308
4.60767 4.91358 8.30564 0.743233 0.201187 -0.107154
7.18202 8.35400 2.15586 0.792469 -0.662251 -0.106423
6.67995 8.99019 8.18563 -0.673273 0.309085 -0.443065
-----------------------------------------------------------------------------------
total drift: 0.002026 0.004106 -0.019214
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.3342820455 eV
energy without entropy= -740.3598140618 energy(sigma->0) = -740.34279272
d Force =-0.7958871E-01[-0.138E+02, 0.137E+02] d Energy =-0.1675701E+00 0.880E-01
d Force = 0.1491533E+03[ 0.623E+02, 0.236E+03] d Ewald = 0.1627410E+03-0.136E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 233282 1
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 1921 -------------------------------------------
RANDOM_SEED = 569612804 233924 1
--------------------------------------- Ionic step 1922 -------------------------------------------
RANDOM_SEED = 569612804 234566 1
--------------------------------------- Ionic step 1923 -------------------------------------------
RANDOM_SEED = 569612804 235208 1
--------------------------------------- Ionic step 1924 -------------------------------------------
RANDOM_SEED = 569612804 235850 1
--------------------------------------- Ionic step 1925 -------------------------------------------
RANDOM_SEED = 569612804 236492 1
--------------------------------------- Ionic step 1926 -------------------------------------------
RANDOM_SEED = 569612804 237134 1
--------------------------------------- Ionic step 1927 -------------------------------------------
RANDOM_SEED = 569612804 237776 1
--------------------------------------- Ionic step 1928 -------------------------------------------
RANDOM_SEED = 569612804 238418 1
--------------------------------------- Ionic step 1929 -------------------------------------------
RANDOM_SEED = 569612804 239060 1
--------------------------------------- Ionic step 1930 -------------------------------------------
RANDOM_SEED = 569612804 239702 1
--------------------------------------- Ionic step 1931 -------------------------------------------
--------------------------------------------
Iteration 1931( 1) number of electron 520.0000200 magnetization
--------------------------------------------
Iteration 1931( 2) number of electron 520.0000200 magnetization
--------------------------------------------
Iteration 1931( 3) number of electron 520.0000200 magnetization
--------------------------------------------
Iteration 1931( 4) number of electron 519.9999991 magnetization
--------------------------------------------
Iteration 1931( 5) number of electron 519.9999993 magnetization
--------------------------------------------
Iteration 1931( 6) number of electron 519.9999994 magnetization
--------------------------------------------
Iteration 1931( 7) number of electron 519.9999994 magnetization
--------------------------------------------
Iteration 1931( 8) number of electron 519.9999994 magnetization
--------------------------------------------
Iteration 1931( 9) number of electron 519.9999994 magnetization
--------------------------------------------
Iteration 1931( 10) number of electron 519.9999994 magnetization
--------------------------------------------
Iteration 1931( 11) number of electron 519.9999994 magnetization
--------------------------------------------
Iteration 1931( 12) number of electron 519.9999994 magnetization
--------------------------------------------
Iteration 1931( 13) number of electron 519.9999994 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 0.1269100 3.7918523 15.3039125 -4.2443669 14.9747156 0.4270111
in kB 0.2384618 7.1248295 28.7558051 -7.9750971 28.1372494 0.8023470
external PRESSURE = 12.0396988 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.90 kB
total pressure = 18.94 kB
Total+kin. 6.808 13.630 36.383 -7.839 28.389 1.864
energy-cutoff : 400.00
volume of cell : 852.68
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79658 3.87006 0.17061 -1.780795 0.327757 -0.348666
1.49897 1.63251 1.51162 -0.427751 0.425517 -0.377280
3.56829 3.78700 2.87844 0.389532 0.633947 -1.047504
1.52153 1.78789 4.20216 -1.576509 -1.891485 -2.163976
3.86464 3.91675 5.42320 0.669354 2.105785 0.153096
1.66502 1.72690 6.79889 -1.092072 1.168780 0.305286
3.83344 3.77567 8.11712 -0.924989 -0.247975 -0.441159
1.58153 1.76551 9.40112 -0.851401 0.951324 0.963004
4.47534 8.63178 0.01422 0.577750 1.263829 0.780953
1.90891 6.15802 1.52951 -0.646465 -0.488436 -1.570062
4.05959 8.13883 2.78079 1.106791 2.241460 -0.448970
1.88822 6.15910 4.05951 0.318160 0.292615 1.920924
4.61135 8.79456 5.34868 1.163985 -0.074128 -0.992257
1.87591 6.09772 6.64980 0.786986 0.257996 -0.158081
4.09531 8.18405 7.98018 -1.331359 -0.305524 0.214018
1.94630 6.20347 9.54169 -0.502222 0.164911 0.861462
8.63361 4.37858 0.14403 0.913035 0.953115 0.314581
5.68395 1.96745 1.41359 -0.363327 -2.335593 3.423521
8.01831 3.88031 2.76866 0.805594 -1.475985 -1.891685
5.91545 1.84055 4.18565 0.149775 0.136486 -0.612125
8.59556 4.55508 5.32008 0.913416 -1.233969 0.682783
6.05289 1.93611 6.78259 -0.799683 -0.246286 -1.548925
8.09056 4.02665 7.93332 -2.701739 -0.556665 1.875915
6.08583 1.85539 9.52467 0.012483 0.142774 -0.623661
9.15031 8.94057 0.16638 1.952387 -0.360555 -1.271258
5.88083 5.98864 1.15259 0.451350 -0.950027 -0.826213
9.02955 9.02571 2.83263 1.174675 -1.006087 2.393713
6.82279 6.60720 3.78154 0.349645 1.662793 -1.478491
9.23996 8.99543 5.45848 -0.046269 0.088332 0.384329
6.04157 6.07136 6.32076 -1.284782 -1.558519 -0.115320
8.98669 8.69820 8.08525 -0.652322 -0.019572 0.750358
6.73228 6.68021 9.06839 0.507447 -0.472323 -1.501677
0.68815 0.88673 5.50540 0.199247 0.206264 0.792631
2.74076 4.58601 1.45829 0.939953 -0.080990 0.276564
4.38032 2.94447 1.43261 -0.437902 -0.396857 1.240578
2.35956 2.33194 0.14619 -0.623722 0.406723 0.056615
0.68308 0.89832 2.90085 0.749428 0.287193 0.098229
2.81411 4.65963 4.21257 0.860329 -1.411929 -1.317224
4.48861 2.91373 4.16091 -1.154582 0.355429 -0.368109
2.30147 2.52512 2.86191 0.441469 -0.339886 -0.892778
0.54813 0.81617 0.10589 0.913827 0.287392 1.082470
2.93307 4.67436 6.71800 -0.655731 -0.049481 0.460104
4.59122 3.03371 6.65260 -0.416262 -1.748142 2.936544
2.34895 2.54041 5.40225 -0.083841 -0.161944 2.434227
0.67572 1.33494 8.07675 1.866958 0.367740 -1.283620
2.93932 4.68104 9.57022 0.080417 0.018078 -1.192240
4.71671 2.98131 9.47827 -1.279870 0.671572 -0.221327
2.50682 2.69299 8.10782 -0.516917 -1.342937 0.121556
0.79433 5.40095 5.40296 -0.287173 -0.829055 -0.785428
2.67093 0.25576 1.46026 0.512706 -0.261402 1.194425
5.01460 7.57543 1.34016 -0.055385 0.455520 -1.110474
2.73570 6.88909 0.19212 -0.500093 -0.680425 -0.785431
1.00091 5.58423 2.80590 -0.083210 0.087554 -0.656704
2.69946 0.32326 4.20116 -0.077520 0.346490 -0.470661
5.14179 7.80874 4.04099 0.129676 -0.434973 -0.743272
2.94104 6.98181 2.75273 -1.196776 -1.704113 0.692730
0.81414 5.31751 0.16091 0.071798 -0.053386 0.287029
2.84736 0.41284 6.81415 -0.430833 -0.020559 0.728450
4.94493 7.59898 6.54917 0.432360 -0.357673 1.217250
2.82392 6.66834 5.38692 -1.284486 1.953609 0.021850
1.06943 5.46243 8.13327 0.022200 1.177146 -0.560305
2.79393 0.36939 9.40980 -0.364385 -0.827338 -0.813080
5.20800 7.73668 9.25363 -0.849916 0.227046 0.364113
2.77226 7.06193 8.14364 1.287318 -0.636208 -0.630112
5.13852 0.84626 5.53224 -0.393504 -0.209428 -0.262688
7.47247 4.81558 1.35120 -0.271862 0.222724 -0.312057
9.15628 3.36522 1.55687 0.409912 -0.510762 -0.135229
6.68645 2.52694 0.27828 0.289199 0.150335 -0.877947
5.33990 1.02106 2.82780 -0.354737 0.031756 -1.745174
7.76895 5.12679 3.82888 0.162675 0.713417 2.280817
9.07769 3.30220 4.16203 -0.594398 1.525809 0.788968
6.77702 2.78618 2.86409 -0.286328 0.692651 -0.421547
4.89640 0.91871 0.15653 -0.581376 -0.960630 -0.769646
7.44470 4.92691 6.52167 0.510381 0.507268 -0.308897
9.10643 3.56000 6.77042 2.633088 -0.644514 -1.181267
6.54990 2.74244 5.42681 1.890187 -0.226274 0.200518
5.42668 0.94553 8.10406 -0.777223 0.815918 0.537020
7.81694 5.13178 9.25718 -0.194243 -0.529285 -0.659945
9.23320 3.36333 9.58416 -0.782305 1.636446 -0.560826
6.76586 2.90156 8.02495 1.241551 0.341293 1.280129
5.15975 5.10238 5.36424 -0.646653 0.478539 0.353913
7.60757 8.87477 0.70525 1.162056 0.704120 2.183112
0.86489 7.80926 1.55713 -0.354519 -0.780133 -1.851554
6.88821 6.69519 0.01729 -0.502064 0.604386 1.402074
5.86017 5.99655 2.74835 -0.872904 -1.226902 -1.610548
7.38740 0.71724 4.34083 0.950483 -0.267041 -0.270641
0.80329 7.66818 4.08027 0.005650 0.784785 0.539151
7.58286 7.80338 2.87544 0.659169 -0.699121 -1.158159
4.97132 4.99748 0.29766 1.337907 1.658617 -0.148442
7.40726 0.62592 6.79871 0.858324 0.526086 -0.075558
9.57851 7.72588 6.68819 -0.053589 0.492843 -1.459010
6.96076 6.90440 5.28514 1.746841 1.678580 2.360886
5.98618 5.86497 7.91033 -0.353313 1.020454 0.883868
7.58751 0.90260 9.40062 -0.668575 -0.673501 0.171124
9.49481 7.73009 9.71653 0.130099 0.296741 0.200812
7.48465 7.84828 8.14374 -0.096102 -1.111742 0.921203
7.13966 8.18268 0.28860 -1.525104 -1.937747 -1.821859
1.23983 4.52130 8.17947 0.564345 -1.413892 0.129125
7.84932 1.08389 2.02577 -0.813328 0.448104 -0.704628
1.39952 8.52958 8.13605 0.059059 0.116464 0.138348
4.66815 4.71496 2.79825 -0.719070 -0.471130 0.133507
4.67829 4.82222 8.05386 0.696793 0.969512 0.491441
7.37939 7.93934 1.84921 0.142923 0.253091 1.532259
6.72270 8.95579 7.99818 -0.072487 -0.123046 -0.001513
-----------------------------------------------------------------------------------
total drift: 0.006721 -0.010457 -0.027631
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.1957662367 eV
energy without entropy= -741.2076601996 energy(sigma->0) = -741.19973089
d Force = 0.9511496E+00[-0.116E+02, 0.135E+02] d Energy = 0.8614842E+00 0.897E-01
d Force =-0.1091337E+03[-0.180E+03,-0.384E+02] d Ewald =-0.1070459E+03-0.209E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 240344 1
maximum distance moved by ions : 0.87E-02
--------------------------------------- Ionic step 1932 -------------------------------------------
RANDOM_SEED = 569612804 240986 1
--------------------------------------- Ionic step 1933 -------------------------------------------
RANDOM_SEED = 569612804 241628 1
--------------------------------------- Ionic step 1934 -------------------------------------------
RANDOM_SEED = 569612804 242270 1
--------------------------------------- Ionic step 1935 -------------------------------------------
RANDOM_SEED = 569612804 242912 1
--------------------------------------- Ionic step 1936 -------------------------------------------
RANDOM_SEED = 569612804 243554 1
--------------------------------------- Ionic step 1937 -------------------------------------------
RANDOM_SEED = 569612804 244196 1
--------------------------------------- Ionic step 1938 -------------------------------------------
RANDOM_SEED = 569612804 244838 1
--------------------------------------- Ionic step 1939 -------------------------------------------
RANDOM_SEED = 569612804 245480 1
--------------------------------------- Ionic step 1940 -------------------------------------------
RANDOM_SEED = 569612804 246122 1
--------------------------------------- Ionic step 1941 -------------------------------------------
--------------------------------------------
Iteration 1941( 1) number of electron 519.9999994 magnetization
--------------------------------------------
Iteration 1941( 2) number of electron 519.9999994 magnetization
--------------------------------------------
Iteration 1941( 3) number of electron 519.9999994 magnetization
--------------------------------------------
Iteration 1941( 4) number of electron 520.0000284 magnetization
--------------------------------------------
Iteration 1941( 5) number of electron 520.0000281 magnetization
--------------------------------------------
Iteration 1941( 6) number of electron 520.0000278 magnetization
--------------------------------------------
Iteration 1941( 7) number of electron 520.0000280 magnetization
--------------------------------------------
Iteration 1941( 8) number of electron 520.0000280 magnetization
--------------------------------------------
Iteration 1941( 9) number of electron 520.0000279 magnetization
--------------------------------------------
Iteration 1941( 10) number of electron 520.0000280 magnetization
--------------------------------------------
Iteration 1941( 11) number of electron 520.0000280 magnetization
--------------------------------------------
Iteration 1941( 12) number of electron 520.0000280 magnetization
--------------------------------------------
Iteration 1941( 13) number of electron 520.0000280 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -1.2127465 11.4869045 15.7810071 6.1581749 14.2460421 -2.2508549
in kB -2.2822249 21.6168015 29.6977221 11.5888527 26.8091254 -4.2358046
external PRESSURE = 16.3440996 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.72 kB
total pressure = 24.07 kB
Total+kin. 4.639 30.426 37.133 10.794 26.862 -3.069
energy-cutoff : 400.00
volume of cell : 851.38
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84555 3.88304 0.16393 -1.045435 -0.265256 -2.406533
1.46166 1.66061 1.51497 1.841372 -0.343567 -0.853733
3.64380 3.78308 2.77459 -1.239291 -1.121937 0.630068
1.49099 1.72833 4.10940 1.408479 0.511212 3.527852
3.89402 3.92671 5.40506 -0.313877 -0.383370 -0.200569
1.65965 1.79480 6.79308 -0.291780 0.620424 -0.012507
3.84511 3.74422 8.07229 -1.303607 1.185821 1.300416
1.59463 1.81446 9.48449 -0.048092 0.062076 -2.068494
4.45416 8.63407 -0.00846 1.687485 0.896197 1.358200
1.90547 6.04843 1.47345 -0.803680 1.185835 -0.072647
4.01688 8.17123 2.77508 0.440169 -0.145629 -1.932757
1.84598 6.14039 4.12775 -0.173943 -0.191845 -2.512837
4.68442 8.73410 5.35414 -0.690222 0.607304 -0.681316
1.90579 6.06620 6.63413 0.603796 0.863241 0.539427
4.02775 8.20253 7.94212 -0.665999 -0.929802 1.479319
1.94229 6.13551 9.55463 -0.406610 0.073765 -1.599349
8.61853 4.37836 0.10575 -0.019361 1.276587 0.415905
5.74359 1.87523 1.46447 -0.030813 1.311527 -2.922013
8.07261 3.81787 2.73309 -1.432826 1.797171 0.217971
5.89907 1.86038 4.15408 0.560476 0.420623 -1.020996
8.59846 4.52699 5.28110 -0.554020 -0.948678 2.277441
6.06432 1.90472 6.70796 -0.127741 0.334871 0.774342
8.01573 3.97319 7.96350 0.864779 0.065299 -0.757147
6.07227 1.85342 9.47276 -0.985344 0.056716 0.114154
9.15811 8.95978 0.09617 1.395173 -1.116928 0.881150
5.93572 5.91592 1.10456 0.858637 1.858925 0.234620
9.08278 9.10912 2.87835 0.528435 -2.731199 -1.980243
6.77433 6.72227 3.77186 -0.767162 -0.760463 -1.358498
9.26474 9.00253 5.47711 -0.968329 1.761721 -0.402433
5.99205 6.02684 6.32704 2.038474 0.840985 -0.090905
9.04565 8.63079 8.05443 -0.426853 0.306316 0.962665
6.73074 6.71099 9.02101 2.030584 1.845677 2.337955
0.71702 0.85341 5.54296 -0.606527 0.653101 -0.585895
2.81223 4.52004 1.36644 -0.726689 1.119200 1.580812
4.41400 2.94485 1.48121 1.013683 -0.735553 -0.905195
2.42472 2.32881 0.20849 -1.260069 0.286794 -0.496695
0.76544 0.85805 2.93554 -2.146762 -1.203816 -1.994707
2.84610 4.53333 4.12336 -0.436405 1.449519 0.520509
4.43054 2.82077 4.11786 0.496937 0.755059 0.742200
2.32601 2.43053 2.79191 0.192004 1.154427 0.218827
0.75888 0.72976 0.17692 -2.034154 0.635747 0.159418
2.90232 4.58190 6.69557 0.137633 1.382301 -0.657831
4.54330 2.94270 6.75662 1.200779 -0.697256 -1.297537
2.33147 2.52679 5.42562 -0.539267 -0.474026 -0.189352
0.78108 1.40902 8.06344 -1.406789 -1.807671 1.644062
2.89705 4.65427 9.47615 0.754960 -0.314765 0.302012
4.64237 3.01542 9.41477 0.313759 -0.863088 1.503991
2.54517 2.62733 8.12571 0.254929 0.076322 0.026569
0.74473 5.39783 5.33870 1.744817 0.043067 0.246383
2.79270 0.25660 1.55496 -1.098576 0.500480 0.045265
5.05291 7.53585 1.19037 -1.547454 0.425103 1.648849
2.72094 6.76937 0.16085 0.019108 0.174360 0.372120
0.97278 5.55944 2.76485 0.650356 -0.282079 0.311062
2.72657 0.33221 4.25299 0.845871 -0.899182 -1.301212
5.15198 7.73291 3.94955 0.600153 0.534739 1.052819
2.87128 6.94063 2.73532 0.407415 -0.369452 0.993977
0.78660 5.26631 0.06406 0.276354 -0.030598 1.859243
2.78745 0.35144 6.78740 0.856082 -0.127754 0.167860
4.99900 7.56706 6.55807 -0.451072 0.249594 0.077962
2.75623 6.79480 5.38411 -0.591704 -0.511938 -0.007974
1.12568 5.45286 8.04169 -1.081674 1.029351 0.111481
2.71766 0.30911 9.34172 -0.401871 0.451828 0.910696
5.18481 7.83098 9.27666 0.114647 -0.843344 -1.882788
2.82080 6.96433 8.12559 0.843343 -0.100305 -1.242256
5.13000 0.88787 5.55165 0.222069 -0.680334 -0.995887
7.45972 4.84003 1.33892 1.423316 -0.729075 -1.252052
9.14299 3.28920 1.54169 0.440581 -0.014969 -0.587876
6.65138 2.56330 0.13459 0.283262 -0.277673 2.226553
5.35455 1.02854 2.72676 -0.816091 -2.114332 3.026330
7.77649 5.13517 3.92342 -0.808398 -0.431932 -0.758051
8.99786 3.27746 4.13912 1.086207 -0.139472 0.007462
6.72900 2.82412 2.71452 0.166774 0.675249 1.218530
4.87136 0.92683 0.17766 0.079230 -0.163290 -1.407034
7.46524 4.96788 6.58581 0.696189 -0.660510 -0.459360
9.18305 3.51539 6.76326 -0.291262 1.300205 -0.419697
6.66341 2.77771 5.42075 -0.551540 -1.004250 -0.407850
5.44581 1.00805 8.12040 -0.649067 -1.511368 -0.463219
7.90663 5.13484 9.20001 -1.821346 0.489806 0.193020
9.24493 3.39168 9.58575 -0.194105 -0.306727 -0.459092
6.80208 2.87379 8.08254 0.073386 -0.265447 0.218576
5.17398 5.07707 5.32756 -1.138057 -0.044100 0.474936
7.61853 8.81016 0.71149 0.360597 1.503366 1.870852
0.78640 7.73947 1.45397 -0.109196 1.316732 0.505763
6.83964 6.84102 0.04932 1.000751 -2.925770 -2.373560
5.84422 5.89877 2.67280 1.240282 0.769844 2.104310
7.33965 0.75985 4.26444 0.918869 0.104677 1.287965
0.77968 7.76285 4.05727 0.671999 -0.412014 0.681645
7.65689 7.70401 2.82629 0.247112 0.845480 -0.573597
4.99050 5.08159 0.20081 -0.208202 -0.959176 -1.075799
7.41477 0.68823 6.87078 1.045991 0.500518 -2.181242
9.55743 7.80421 6.54509 0.593118 -2.188433 0.561745
7.05804 6.97724 5.35227 -1.089546 -0.190900 0.332964
5.92592 6.00848 7.94315 -1.573109 -1.796747 -1.739391
7.57446 0.71666 9.39751 -0.372407 2.277543 0.260041
9.53468 7.77232 9.69843 1.331478 -1.658759 -1.649179
7.58311 7.77391 8.07413 -1.143575 -0.946706 1.021014
7.20428 7.98386 0.32140 -0.608392 -0.316873 -0.777052
1.19090 4.49014 8.03807 0.315724 -0.997425 0.110313
7.66784 1.17567 1.98415 1.099984 -0.824336 0.567150
1.46989 8.49457 7.97400 -0.158944 0.443374 0.488351
4.67504 4.68529 2.79515 0.355319 0.573036 0.241576
4.76733 4.78713 8.20622 -0.328320 0.200839 -0.558796
7.39318 8.19792 1.85716 0.277416 -0.331253 0.518381
6.75001 9.00232 7.98438 -0.408414 0.269430 0.134185
-----------------------------------------------------------------------------------
total drift: 0.016374 -0.017989 0.026110
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.7202997172 eV
energy without entropy= -740.7322431126 energy(sigma->0) = -740.72428085
d Force =-0.5434716E+00[-0.113E+02, 0.103E+02] d Energy =-0.4754665E+00-0.680E-01
d Force =-0.6823785E+01[-0.833E+02, 0.696E+02] d Ewald = 0.4253731E+01-0.111E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 246764 1
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 1942 -------------------------------------------
RANDOM_SEED = 569612804 247406 1
--------------------------------------- Ionic step 1943 -------------------------------------------
RANDOM_SEED = 569612804 248048 1
--------------------------------------- Ionic step 1944 -------------------------------------------
RANDOM_SEED = 569612804 248690 1
--------------------------------------- Ionic step 1945 -------------------------------------------
RANDOM_SEED = 569612804 249332 1
--------------------------------------- Ionic step 1946 -------------------------------------------
RANDOM_SEED = 569612804 249974 1
--------------------------------------- Ionic step 1947 -------------------------------------------
RANDOM_SEED = 569612804 250616 1
--------------------------------------- Ionic step 1948 -------------------------------------------
RANDOM_SEED = 569612804 251258 1
--------------------------------------- Ionic step 1949 -------------------------------------------
RANDOM_SEED = 569612804 251900 1
--------------------------------------- Ionic step 1950 -------------------------------------------
RANDOM_SEED = 569612804 252542 1
--------------------------------------- Ionic step 1951 -------------------------------------------
RANDOM_SEED = 569612804 253184 1
--------------------------------------- Ionic step 1952 -------------------------------------------
RANDOM_SEED = 569612804 253826 1
--------------------------------------- Ionic step 1953 -------------------------------------------
RANDOM_SEED = 569612804 254468 1
--------------------------------------- Ionic step 1954 -------------------------------------------
RANDOM_SEED = 569612804 255110 1
--------------------------------------- Ionic step 1955 -------------------------------------------
RANDOM_SEED = 569612804 255752 1
--------------------------------------- Ionic step 1956 -------------------------------------------
RANDOM_SEED = 569612804 256394 1
--------------------------------------- Ionic step 1957 -------------------------------------------
--------------------------------------------
Iteration 1957( 1) number of electron 520.0000280 magnetization
--------------------------------------------
Iteration 1957( 2) number of electron 520.0000280 magnetization
--------------------------------------------
Iteration 1957( 3) number of electron 520.0000280 magnetization
--------------------------------------------
Iteration 1957( 4) number of electron 519.9999711 magnetization
--------------------------------------------
Iteration 1957( 5) number of electron 519.9999715 magnetization
--------------------------------------------
Iteration 1957( 6) number of electron 519.9999718 magnetization
--------------------------------------------
Iteration 1957( 7) number of electron 519.9999717 magnetization
--------------------------------------------
Iteration 1957( 8) number of electron 519.9999717 magnetization
--------------------------------------------
Iteration 1957( 9) number of electron 519.9999717 magnetization
--------------------------------------------
Iteration 1957( 10) number of electron 519.9999717 magnetization
--------------------------------------------
Iteration 1957( 11) number of electron 519.9999717 magnetization
--------------------------------------------
Iteration 1957( 12) number of electron 519.9999717 magnetization
--------------------------------------------
Iteration 1957( 13) number of electron 519.9999717 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 2.4348560 19.0999613 11.5091776 10.0025069 11.4701487 2.0039690
in kB 4.5872398 35.9841000 21.6831538 18.8446041 21.6096237 3.7754538
external PRESSURE = 20.7514978 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.53 kB
total pressure = 28.28 kB
Total+kin. 12.251 43.022 29.566 18.472 21.961 3.451
energy-cutoff : 400.00
volume of cell : 850.42
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.87793 3.89544 0.10466 -1.455796 -0.774134 -0.035490
1.48081 1.69452 1.45540 -0.182212 -0.244659 -0.367172
3.55702 3.74470 2.78897 1.538860 0.841548 -0.491949
1.54975 1.71147 4.10419 -0.415957 0.131523 0.551357
3.90719 3.93122 5.33300 -0.570713 1.584843 2.053977
1.59829 1.80876 6.82539 0.260797 0.486125 -0.355406
3.88615 3.80233 8.04593 -3.027188 -2.183216 -0.503216
1.55513 1.78661 9.42246 0.803927 0.446790 0.215022
4.55105 8.67711 0.06821 -1.315822 0.329173 -0.319954
1.91582 6.04824 1.46026 0.298135 0.781476 -1.684315
3.96623 8.05654 2.72210 1.671738 1.574819 -1.426102
1.72647 6.14320 4.06328 1.190693 -0.780903 -0.099734
4.75066 8.71663 5.27607 -1.410775 -0.223936 1.614629
1.92609 6.25227 6.67348 -0.056137 -1.813210 -0.630429
3.90185 8.16240 8.02070 1.713416 1.871068 0.313096
1.95320 6.08497 9.48949 -0.249597 -0.281988 1.010770
8.69172 4.49801 0.05076 -1.669889 -0.625870 1.469505
5.75597 1.83117 1.44105 -0.103977 -1.755051 1.070605
8.01624 3.90000 2.71423 0.014348 -0.461174 -0.447016
5.95898 1.82622 4.09421 1.011050 0.869278 -0.954682
8.65349 4.46029 5.28354 -1.239212 -0.566387 1.495161
6.07036 1.84602 6.64069 0.625872 0.806689 2.302481
8.10300 3.94546 8.05264 -0.180116 0.793490 -0.786743
6.06375 1.96116 9.52233 0.563735 -2.141325 -1.805765
9.24881 8.86013 0.03840 -1.600389 0.219179 0.429552
5.96144 5.85123 1.07423 0.602586 0.744099 -0.033211
9.19332 8.92165 2.82173 -0.084309 0.010986 0.694594
6.73690 6.73828 3.82755 -0.199460 -1.737307 -2.731501
9.25847 9.05729 5.48168 0.807455 -0.999396 1.116623
6.05357 6.08468 6.39222 0.369323 -1.074390 1.032696
9.06681 8.55779 8.11077 -0.561077 0.786715 -0.306605
6.71470 6.68020 9.03370 1.932593 0.708553 2.418041
0.69072 0.89520 5.56182 0.059462 0.205983 -0.601010
2.87235 4.55328 1.41527 -0.259379 0.361849 -0.569950
4.50163 2.87661 1.40045 -1.488556 1.437377 -0.405259
2.32855 2.39838 0.14708 -0.942153 -0.269937 -0.586671
0.77213 0.85495 2.82445 -0.567043 -0.250703 0.213946
2.77877 4.59084 4.10039 1.223776 -0.017531 0.211440
4.45522 2.92005 4.11428 0.848516 -1.430756 0.449618
2.44764 2.45449 2.70082 -1.925019 -0.815004 1.462453
0.47410 0.87029 0.14668 1.881178 1.125113 0.454069
2.97163 4.67701 6.71616 -0.123028 0.170437 -0.641304
4.64405 2.92370 6.71574 -0.237998 -0.019236 -0.324784
2.27455 2.50012 5.41108 1.110689 0.311254 0.089568
0.67476 1.41173 8.12120 -0.234921 -0.298906 -1.270335
2.82448 4.56508 9.45069 1.558555 0.053456 0.554955
4.70115 2.97444 9.42038 -0.818154 0.348613 0.914097
2.59493 2.56357 8.09069 -0.281077 0.686669 0.150709
0.81337 5.24787 5.21917 0.599706 1.899891 1.145628
2.68486 0.28793 1.49127 0.126942 -0.177848 -0.310435
4.92624 7.53383 1.32063 0.677278 -0.309402 -0.177922
2.69897 6.75727 0.12995 0.493656 -0.526261 0.069833
0.93985 5.62946 2.66868 -0.627885 -1.266106 1.686065
2.78354 0.31155 4.11890 0.666210 -0.672563 0.271466
5.21440 7.65973 3.94278 -0.688269 0.756923 0.333278
2.91379 6.82925 2.75555 -0.529013 -0.048897 0.334625
0.85158 5.26435 0.20638 0.211391 0.480613 -0.817139
2.76839 0.42292 6.81241 0.882296 -1.419499 -0.136761
5.00664 7.60562 6.63549 -0.459025 0.447292 -0.998163
2.66054 6.86989 5.31170 0.612428 -0.818579 1.299745
1.04068 5.40655 8.07275 0.254404 1.334968 -0.689817
2.70156 0.34211 9.41527 -2.407513 1.173499 0.308117
5.09313 7.91042 9.27823 1.935112 -2.914216 -1.040209
2.85816 6.86096 8.17458 0.102040 0.329388 -2.151019
5.25680 0.84186 5.42711 -1.221932 -0.865629 -0.228792
7.47940 4.81131 1.26564 0.295778 -0.191533 -0.675932
9.13139 3.35461 1.51697 0.957076 -0.250201 -0.406960
6.73001 2.40925 0.28738 0.739112 1.321176 -1.210811
5.34998 0.87597 2.76325 0.274604 1.035251 0.776655
7.68156 5.07567 3.94387 0.943421 -0.715166 0.450682
9.16449 3.27939 4.03871 -0.896253 1.032165 0.854180
6.69602 2.81095 2.78968 0.649006 0.073520 0.076026
4.92397 0.88373 0.07170 -0.442867 0.456492 0.362087
7.45800 4.97384 6.58755 1.503234 -1.179860 0.166042
9.29669 3.66112 6.79126 -0.724825 -0.785446 -0.122045
6.74762 2.70821 5.35740 -0.783898 -0.462906 0.672161
5.45406 0.93410 8.13314 -0.543404 1.244412 -0.911633
7.76879 5.15500 9.27211 -0.274965 -0.165560 -0.411025
9.16469 3.49437 9.46424 0.974600 -0.389499 0.390691
6.88974 2.79131 8.14000 -0.036252 0.632621 -0.485658
5.15793 5.09155 5.49801 -0.835816 0.290061 -0.897878
7.62108 8.92499 0.71020 1.743982 -1.627950 0.511546
0.80139 7.66312 1.37232 0.361746 0.781736 0.860904
6.83579 6.75279 0.00993 0.158551 0.857744 0.722278
6.00125 5.81912 2.65240 -0.197611 1.727864 1.295039
7.55184 0.75206 4.34483 -1.375295 0.192854 -2.261418
0.88119 7.69779 4.09810 -0.325626 0.298738 -0.459890
7.81311 7.65463 2.88743 -0.352112 -0.766961 1.715774
5.01569 5.08520 0.04740 0.066895 -0.205998 0.438065
7.44241 0.61376 6.84112 -0.067791 0.970721 -1.124945
9.54731 7.72364 6.60767 0.982340 -1.126660 -0.751268
7.01880 6.98689 5.37134 0.310020 0.737812 0.770160
5.86059 5.94156 8.03216 -1.659243 -0.888233 -3.364846
7.67833 0.73374 9.33770 -0.595030 0.262676 0.763084
9.70696 7.69430 9.59836 -0.228914 -0.503994 -0.194200
7.69283 7.60629 8.18912 -1.086420 0.148686 -0.239962
7.12156 8.21259 0.25764 -0.301999 -0.189657 -0.322451
1.30643 4.48331 7.92353 0.275236 -0.663681 -0.091394
7.61168 0.89608 2.03961 1.111500 0.412244 0.945698
1.45745 8.58985 8.00606 0.085775 -0.427159 -0.236760
4.68457 4.60644 2.76526 -0.236738 0.229403 0.076216
4.76423 4.77124 8.28819 0.847489 1.302742 -0.111093
7.50072 7.93726 2.01621 -0.938204 0.493509 -1.662237
6.69855 8.97155 8.00768 0.105318 -0.275797 0.326965
-----------------------------------------------------------------------------------
total drift: -0.003006 0.011824 0.040712
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.2165925382 eV
energy without entropy= -741.2306017503 energy(sigma->0) = -741.22126228
d Force = 0.2456838E+00[-0.107E+02, 0.112E+02] d Energy = 0.4962928E+00-0.251E+00
d Force = 0.1980367E+02[-0.689E+02, 0.108E+03] d Ewald = 0.3150990E+02-0.117E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 257036 1
maximum distance moved by ions : 0.95E-02
--------------------------------------- Ionic step 1958 -------------------------------------------
RANDOM_SEED = 569612804 257678 1
--------------------------------------- Ionic step 1959 -------------------------------------------
RANDOM_SEED = 569612804 258320 1
--------------------------------------- Ionic step 1960 -------------------------------------------
RANDOM_SEED = 569612804 258962 1
--------------------------------------- Ionic step 1961 -------------------------------------------
RANDOM_SEED = 569612804 259604 1
--------------------------------------- Ionic step 1962 -------------------------------------------
RANDOM_SEED = 569612804 260246 1
--------------------------------------- Ionic step 1963 -------------------------------------------
RANDOM_SEED = 569612804 260888 1
--------------------------------------- Ionic step 1964 -------------------------------------------
RANDOM_SEED = 569612804 261530 1
--------------------------------------- Ionic step 1965 -------------------------------------------
RANDOM_SEED = 569612804 262172 1
--------------------------------------- Ionic step 1966 -------------------------------------------
RANDOM_SEED = 569612804 262814 1
--------------------------------------- Ionic step 1967 -------------------------------------------
RANDOM_SEED = 569612804 263456 1
--------------------------------------- Ionic step 1968 -------------------------------------------
RANDOM_SEED = 569612804 264098 1
--------------------------------------- Ionic step 1969 -------------------------------------------
RANDOM_SEED = 569612804 264740 1
--------------------------------------- Ionic step 1970 -------------------------------------------
RANDOM_SEED = 569612804 265382 1
--------------------------------------- Ionic step 1971 -------------------------------------------
RANDOM_SEED = 569612804 266024 1
--------------------------------------- Ionic step 1972 -------------------------------------------
RANDOM_SEED = 569612804 266666 1
--------------------------------------- Ionic step 1973 -------------------------------------------
RANDOM_SEED = 569612804 267308 1
--------------------------------------- Ionic step 1974 -------------------------------------------
RANDOM_SEED = 569612804 267950 1
--------------------------------------- Ionic step 1975 -------------------------------------------
RANDOM_SEED = 569612804 268592 1
--------------------------------------- Ionic step 1976 -------------------------------------------
RANDOM_SEED = 569612804 269234 1
--------------------------------------- Ionic step 1977 -------------------------------------------
RANDOM_SEED = 569612804 269876 1
--------------------------------------- Ionic step 1978 -------------------------------------------
RANDOM_SEED = 569612804 270518 1
--------------------------------------- Ionic step 1979 -------------------------------------------
RANDOM_SEED = 569612804 271160 1
--------------------------------------- Ionic step 1980 -------------------------------------------
RANDOM_SEED = 569612804 271802 1
--------------------------------------- Ionic step 1981 -------------------------------------------
RANDOM_SEED = 569612804 272444 1
--------------------------------------- Ionic step 1982 -------------------------------------------
RANDOM_SEED = 569612804 273086 1
--------------------------------------- Ionic step 1983 -------------------------------------------
RANDOM_SEED = 569612804 273728 1
--------------------------------------- Ionic step 1984 -------------------------------------------
RANDOM_SEED = 569612804 274370 1
--------------------------------------- Ionic step 1985 -------------------------------------------
RANDOM_SEED = 569612804 275012 1
--------------------------------------- Ionic step 1986 -------------------------------------------
--------------------------------------------
Iteration 1986( 1) number of electron 519.9999717 magnetization
--------------------------------------------
Iteration 1986( 2) number of electron 519.9999717 magnetization
--------------------------------------------
Iteration 1986( 3) number of electron 519.9999717 magnetization
--------------------------------------------
Iteration 1986( 4) number of electron 519.9999741 magnetization
--------------------------------------------
Iteration 1986( 5) number of electron 519.9999744 magnetization
--------------------------------------------
Iteration 1986( 6) number of electron 519.9999745 magnetization
--------------------------------------------
Iteration 1986( 7) number of electron 519.9999746 magnetization
--------------------------------------------
Iteration 1986( 8) number of electron 519.9999745 magnetization
--------------------------------------------
Iteration 1986( 9) number of electron 519.9999746 magnetization
--------------------------------------------
Iteration 1986( 10) number of electron 519.9999745 magnetization
--------------------------------------------
Iteration 1986( 11) number of electron 519.9999745 magnetization
--------------------------------------------
Iteration 1986( 12) number of electron 519.9999745 magnetization
--------------------------------------------
Iteration 1986( 13) number of electron 519.9999745 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -7.7065222 0.3183607 1.4095903 -6.6302156 -3.5935615 3.6125976
in kB -14.4138331 0.5954435 2.6364161 -12.4007715 -6.7211894 6.7567935
external PRESSURE = -3.7273245 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.26 kB
total pressure = 2.53 kB
Total+kin. -6.953 6.010 8.529 -11.564 -6.241 6.884
energy-cutoff : 400.00
volume of cell : 856.62
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.80137 3.88535 0.18180 0.447107 1.199942 -2.585550
1.42920 1.78259 1.56249 0.057135 -1.195907 -1.577612
3.58112 3.82363 2.75197 1.193807 -0.131972 0.977179
1.57935 1.77402 4.16943 -1.026391 -1.342540 0.836752
4.09280 4.06064 5.50699 -0.971045 -0.658850 -2.277795
1.65519 1.75045 6.85081 -1.303224 1.179590 -1.697902
3.83594 3.76540 8.14422 -0.514803 0.821829 0.100170
1.50699 1.90343 9.43684 -1.375468 -0.750086 0.950868
4.51189 8.71982 10.67639 -0.018712 -0.446332 0.553117
1.88792 6.23581 1.48951 -0.664220 -0.863678 -1.714410
4.01210 8.20412 2.80050 1.200595 0.617623 -0.754816
1.95093 6.10833 4.05336 -0.488092 0.387827 0.918166
4.60157 8.79463 5.44826 1.956134 -0.883034 -0.229839
1.96677 6.04808 6.61069 -0.768262 0.674648 0.003936
4.00106 8.20419 8.05338 0.050828 -0.610264 0.881829
1.91186 6.15938 9.48430 0.060957 -1.147214 1.372931
8.63933 4.48709 0.10950 0.695519 0.086314 -0.117499
5.68055 1.81243 1.44156 0.426767 -0.032864 -0.869549
8.04807 3.87412 2.78102 0.824959 -0.937375 -1.777158
5.91097 1.88960 4.14408 1.464306 -0.411793 -1.463565
8.70323 4.39520 5.34877 0.286795 1.082294 -0.005944
6.08505 1.82681 6.62399 -0.648716 0.504364 2.746923
8.10939 4.00040 7.96107 -0.799457 0.219705 1.058831
6.09568 1.91618 9.42494 0.110911 0.488146 0.640066
9.18010 8.92533 0.16341 1.681977 -0.079334 -0.559565
5.85977 6.04353 1.21473 -0.063558 -0.092927 -4.007468
9.15556 8.89481 2.95220 1.400397 0.037642 0.307944
6.73778 6.71167 3.90164 0.315083 0.282828 -2.253654
9.29632 8.96987 5.50906 0.463488 1.492484 -0.128489
6.10394 6.24883 6.40714 0.480930 -1.775536 2.080095
8.98267 8.62094 8.16316 -0.620837 0.391385 -0.474390
6.80917 6.64227 9.15581 -0.518725 -0.007173 0.639942
0.77130 0.76466 5.55117 -0.687943 1.148107 -0.288174
2.86598 4.66435 1.34426 -0.638157 -0.414348 2.395821
4.39813 2.88982 1.45313 -0.575163 0.057076 -0.589513
2.18200 2.46858 0.15384 1.101085 0.037629 -0.111538
0.84015 0.87884 2.89882 -0.898519 -0.401402 -0.209818
2.99037 4.67385 4.12316 -0.120052 -0.029782 0.809660
4.52937 2.84647 4.24322 -1.247403 2.388566 -0.354440
2.37899 2.52285 2.82155 0.411130 0.976977 0.277987
0.44217 0.92838 0.19366 0.948428 -0.248922 -0.322827
2.92308 4.57997 6.70869 0.962000 1.028524 -0.299066
4.59837 2.96481 6.72566 0.455523 -0.025574 1.004013
2.27210 2.54680 5.47580 0.299590 -0.266238 0.217804
0.71292 1.36454 8.10861 -0.384456 -1.106504 -0.206650
2.97257 4.70160 9.49776 -0.325058 -0.554787 0.501241
4.63569 2.99854 9.43824 0.413424 -0.884462 1.664786
2.50131 2.65680 8.24073 0.217975 0.214070 -1.796529
0.91263 5.26375 5.29657 0.103492 0.496469 0.449238
2.81348 0.34677 1.50195 -1.595075 0.742138 -0.563459
4.94817 7.56793 1.31619 0.325049 -0.762143 0.173830
2.74614 6.75353 0.09705 -0.563420 1.261897 -0.214394
1.00139 5.64077 2.76089 0.425663 -1.136503 0.168947
2.83919 0.38624 4.20628 -1.828780 0.738742 -2.103559
5.19269 7.83879 3.99796 1.226607 -1.551972 1.014008
2.91519 6.94068 2.77037 1.045323 0.415200 0.330160
0.79246 5.31943 0.16026 0.440424 -0.235841 -0.334201
2.82074 0.44461 6.72783 0.384269 -0.804028 2.243033
5.06931 7.68569 6.75182 -0.379739 -0.085934 -1.749247
2.83284 6.84662 5.37714 -0.844819 -1.139578 0.462383
1.08862 5.27459 8.14569 -0.086984 1.482193 -1.378432
2.65646 0.35616 9.32474 -0.109193 -0.355850 1.018623
5.12584 7.73621 9.29919 -0.353923 0.310311 0.604478
2.84712 6.90421 8.05096 -0.375231 0.261532 -0.141473
5.16291 0.82332 5.48819 0.528430 0.083291 -0.091793
7.64432 4.82825 1.39360 -1.891436 0.497824 0.009245
9.28870 3.38866 1.56845 -1.079388 0.100115 0.196662
6.62644 2.47026 0.21412 -0.220534 -0.405061 0.270777
5.34064 0.96879 2.80508 -0.218211 -0.392625 -0.007560
7.70339 4.98584 3.98565 0.058965 1.511337 1.106738
9.13040 3.24473 4.11021 0.080024 0.595698 0.883825
6.77933 2.75959 2.76723 -0.078648 0.478027 0.334833
4.82265 0.83289 0.07214 1.630270 0.991136 -0.258948
7.59010 4.92872 6.55320 -0.549225 0.470652 0.312204
9.30170 3.59971 6.77144 0.321998 -1.359243 0.458282
6.69182 2.71304 5.42209 0.363917 0.445787 -0.996514
5.45397 1.00870 8.08712 -0.212356 -0.638472 -0.586510
7.67831 5.14487 9.28266 1.428633 0.096577 0.776541
9.07160 3.47585 9.45293 1.449680 0.124260 1.015212
6.89742 2.86701 8.15322 -0.534798 -0.023118 -0.911459
5.23473 5.29775 5.37786 -0.151767 0.123056 0.866999
7.67334 8.83482 0.89220 1.083224 1.797931 0.945343
0.92178 7.74350 1.49366 -0.807990 0.379308 -0.537084
6.96044 6.77119 0.14398 -0.940395 -0.089220 -0.897648
5.89064 5.93501 2.75172 1.175220 0.532253 2.261545
7.47536 0.72395 4.25523 0.464948 -0.584758 1.023243
0.92826 7.70149 4.09590 -0.096579 -0.025231 1.311368
7.83410 7.65465 2.92348 -0.542161 -1.732646 2.369189
5.03868 5.07396 0.21121 0.739605 -0.051616 0.580675
7.47628 0.80544 6.78346 1.540241 -2.091573 -0.364648
9.61087 7.73250 6.56297 -0.387268 -1.274001 1.043451
7.15937 7.05293 5.42428 -0.462012 0.427722 -0.093129
6.02150 5.89497 8.00328 -1.077309 0.162987 -2.411405
7.61844 0.75582 9.39006 -1.161683 0.800080 0.271812
9.49962 7.68495 9.67095 0.615526 -0.345597 0.726434
7.48042 7.81061 8.15017 0.360797 -0.457771 0.523087
7.20783 8.20617 0.36033 -1.713073 -1.620369 -1.264208
1.30902 4.30238 8.13071 0.341823 0.587261 0.120337
7.83150 0.97002 2.09225 0.085309 0.668412 -0.449084
1.32170 8.38247 8.16952 1.333758 0.969324 -0.455165
4.72275 4.69257 2.79004 -0.425591 -0.858844 -0.146707
4.70262 4.84504 8.30191 0.256777 0.294418 -0.991259
7.60584 8.04845 2.05394 -1.460674 0.150236 -1.799369
6.80485 8.98186 8.02888 -0.931153 0.023402 0.582219
-----------------------------------------------------------------------------------
total drift: -0.000854 0.016253 -0.026236
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.3053390871 eV
energy without entropy= -741.3311503531 energy(sigma->0) = -741.31394284
d Force =-0.2371364E-01[-0.109E+02, 0.109E+02] d Energy = 0.8874655E-01-0.112E+00
d Force =-0.7467768E+01[-0.106E+03, 0.914E+02] d Ewald =-0.6681216E+02 0.593E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 275654 1
maximum distance moved by ions : 0.87E-02
--------------------------------------- Ionic step 1987 -------------------------------------------
RANDOM_SEED = 569612804 276296 1
--------------------------------------- Ionic step 1988 -------------------------------------------
RANDOM_SEED = 569612804 276938 1
--------------------------------------- Ionic step 1989 -------------------------------------------
RANDOM_SEED = 569612804 277580 1
--------------------------------------- Ionic step 1990 -------------------------------------------
RANDOM_SEED = 569612804 278222 1
--------------------------------------- Ionic step 1991 -------------------------------------------
RANDOM_SEED = 569612804 278864 1
--------------------------------------- Ionic step 1992 -------------------------------------------
RANDOM_SEED = 569612804 279506 1
--------------------------------------- Ionic step 1993 -------------------------------------------
RANDOM_SEED = 569612804 280148 1
--------------------------------------- Ionic step 1994 -------------------------------------------
RANDOM_SEED = 569612804 280790 1
--------------------------------------- Ionic step 1995 -------------------------------------------
RANDOM_SEED = 569612804 281432 1
--------------------------------------- Ionic step 1996 -------------------------------------------
RANDOM_SEED = 569612804 282074 1
--------------------------------------- Ionic step 1997 -------------------------------------------
RANDOM_SEED = 569612804 282716 1
--------------------------------------- Ionic step 1998 -------------------------------------------
RANDOM_SEED = 569612804 283358 1
--------------------------------------- Ionic step 1999 -------------------------------------------
RANDOM_SEED = 569612804 284000 1
--------------------------------------- Ionic step 2000 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: -10.89843 -22.04778 -12.70892 -0.04906 -2.20627 6.52899
in kB -20.29123 -41.04963 -23.66209 -0.09133 -4.10773 12.15600
external pressure = -28.33 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 6.46 kB
total pressure = -21.87 kB
Total+kin. -14.901 -33.533 -17.185 0.112 -3.645 11.428
volume of cell : 860.53
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
3.84018 3.96566 0.08027 -0.932788 -0.218800 0.813715
1.49187 1.68646 1.43357 -1.519580 -0.229078 1.421552
3.56930 3.75652 2.75974 1.095253 1.767776 1.707158
1.57303 1.74652 4.16866 -0.981929 -0.286502 -1.017606
3.98078 4.00942 5.44043 0.138908 -0.462659 -0.131335
1.57982 1.80122 6.75310 0.281260 -0.047563 1.738592
3.82097 3.74872 8.17084 0.120012 0.092114 -1.160677
1.48421 1.86171 9.44650 1.177270 -0.797193 0.485480
4.45164 8.68097 0.06752 -0.579419 -1.032633 0.396834
1.91613 6.16055 1.49963 -0.382906 0.821595 0.825745
4.07364 8.26262 2.83001 -0.236640 -1.620894 -1.922750
2.01105 6.21317 4.14768 -1.199685 -1.505202 -2.644728
4.68088 8.70127 5.47172 -1.011220 -0.365823 0.341677
1.94496 6.08885 6.63346 0.328339 0.914459 0.857059
3.98984 8.14359 8.18438 -0.533109 0.853752 -1.634413
1.91383 6.15059 9.63720 0.284644 2.018796 -1.668413
8.69229 4.44721 0.09709 0.133642 0.322553 0.663329
5.60439 1.85653 1.36480 0.354358 -1.486522 1.274422
8.15881 3.83411 2.79135 -1.637944 1.169145 0.702144
5.89496 1.87690 4.05925 1.552392 0.926646 2.095794
8.70254 4.55577 5.37806 -0.502906 -0.104842 -0.137986
6.06365 1.92716 6.73347 -0.412145 -0.072901 -1.430668
8.09922 3.96763 8.02408 0.337849 0.721101 0.569380
6.12885 1.91103 9.51618 -0.862263 -0.513680 -0.936309
9.19484 8.95215 0.18706 -0.333985 -1.217274 0.195747
5.97041 5.93072 1.19510 0.681010 0.519714 -1.967668
9.19451 8.91733 2.96538 0.998421 -0.235930 0.221067
6.69296 6.72789 3.88870 0.380093 -1.128532 -0.674785
9.34096 8.98529 5.55413 -0.877017 0.328994 0.154530
6.10470 6.03100 6.40446 0.151361 1.454996 0.738822
8.94633 8.64325 8.16019 1.486769 -0.413711 1.211472
6.74806 6.60872 9.11337 -0.919498 -0.119180 0.538939
0.67413 0.95011 5.45935 0.336197 -0.589079 1.298643
2.84527 4.66047 1.45241 0.282586 -0.286007 -0.938841
4.32366 2.93304 1.37459 0.611778 -1.674973 0.270867
2.19178 2.48237 0.13914 0.510593 0.896675 -1.125663
0.78542 0.87277 2.86518 -0.675273 0.322353 0.047669
2.99215 4.67214 4.18317 -0.671034 0.349051 -0.139660
4.46767 2.90201 4.18907 0.280877 -0.249695 -0.555319
2.35048 2.50696 2.83297 -0.115868 0.555369 -0.855196
0.52338 0.88176 0.16043 -0.589494 -0.086015 -0.882325
3.02696 4.67560 6.72764 0.111259 0.443502 0.214558
4.61161 2.91851 6.78832 -0.392806 0.810009 -0.233060
2.33316 2.60718 5.43758 -0.512805 -1.491213 0.615920
0.82561 1.23372 8.11684 -1.528777 -0.108173 -1.783592
2.98033 4.79433 9.54882 -0.236759 -1.363832 0.296526
4.65454 2.94102 9.54192 -0.926161 0.190544 0.353674
2.47600 2.72114 8.17078 -0.473153 -0.030364 -0.250632
0.91682 5.34613 5.33725 0.154609 -0.046832 1.197848
2.60661 0.38864 1.33487 2.657300 -2.135285 1.926387
4.96181 7.56256 1.38895 -0.437746 1.440388 -0.236763
2.68918 6.93503 0.13402 -0.088351 -1.191859 0.467010
1.07139 5.57939 2.85080 0.474783 0.364609 -0.477298
2.76495 0.33954 4.07642 0.792283 -0.049932 1.350175
5.16389 7.68626 4.07201 0.028712 0.858176 -0.216937
2.95995 6.94577 2.80473 0.365982 0.983830 0.303439
0.91885 5.25811 0.16755 -1.566752 -0.994020 0.017417
2.75813 0.29385 6.86331 0.077579 1.354753 -1.459947
5.08256 7.63640 6.71098 -0.234129 -1.194859 0.818153
2.81699 6.87218 5.41409 0.159307 -0.097136 1.545168
1.14212 5.46401 8.02711 -0.588787 -3.521511 2.315905
2.67290 0.38299 9.46763 -0.053105 -0.085502 -0.758832
5.06526 7.74425 9.37987 1.047575 -0.543510 0.435415
2.86109 6.93251 8.18122 -0.463063 -0.431842 -0.494119
5.07566 0.81671 5.46597 1.901686 1.458156 -0.200547
7.61930 4.90293 1.33270 -0.769356 -0.273550 0.301003
9.14628 3.29250 1.52193 0.973866 0.320210 -0.549553
6.61672 2.50704 0.23999 0.535908 0.362015 0.412081
5.29703 0.94567 2.80351 -0.323634 0.423656 -1.775753
7.82581 5.16159 3.96139 -0.469086 -0.418279 0.702321
9.06895 3.32053 4.25299 1.253141 -0.252933 -1.740632
6.81111 2.78059 2.81665 -0.433590 0.257007 -0.599326
4.92312 0.75786 0.05335 0.225107 1.900971 0.290127
7.49441 4.93800 6.69615 2.074961 -0.193997 -2.197668
9.23333 3.55637 6.78887 0.351450 -0.262067 0.277311
6.67448 2.74356 5.36890 -0.741212 -1.474512 1.060787
5.41299 1.02677 8.15643 0.317027 0.269266 -0.349562
7.75249 5.14458 9.37788 1.162248 -1.113068 -0.975791
9.23271 3.43720 9.43015 -1.282553 1.588904 1.093530
6.83494 2.89851 8.09792 0.087752 -0.586038 0.479882
5.17449 5.21441 5.38676 0.127038 -0.513390 0.076659
7.62602 8.78450 0.93976 1.032721 0.296272 -1.460507
0.85913 7.69511 1.48145 -0.286688 0.281713 1.317748
6.90500 6.86888 10.70231 -0.617940 -0.427802 1.164322
5.87023 5.86130 2.75971 1.242588 0.833112 1.095700
7.50509 0.70971 4.29082 0.231991 -0.802406 -0.182684
0.94533 7.71379 4.21523 -0.302769 0.266982 -0.535881
7.79352 7.59960 3.00030 0.232435 0.415154 0.475857
5.04990 5.04244 0.22838 1.234148 0.610670 0.149995
7.44776 0.59086 6.77681 0.083610 1.325153 0.004004
9.61711 7.70739 6.69029 0.025225 0.054596 -1.318456
7.05130 7.04157 5.44795 0.221706 -0.868646 0.236290
5.95121 5.78687 7.98720 -0.410539 1.452368 1.064986
7.61357 0.91275 9.41918 -0.319582 -1.009870 -0.145420
9.49439 7.70047 9.79688 -0.049940 0.065539 0.153067
7.44178 7.83327 8.32876 0.967712 0.005843 -0.496101
7.06612 8.15743 0.33267 0.910070 0.163291 0.496342
1.41075 4.43705 8.20241 -0.879983 2.320882 -0.831069
7.86295 0.94550 1.99640 -0.151386 0.604709 0.151592
1.37700 8.25986 8.25828 -1.213690 1.303402 -0.012642
4.71956 4.64199 2.80315 -0.810297 -0.938540 -0.195012
4.78437 4.69361 8.41198 0.335393 0.703372 -0.863908
7.51019 8.01508 2.13506 -0.843515 0.048501 -1.339367
6.74387 9.07907 8.19720 -0.537926 -0.646994 0.073566
-----------------------------------------------------------------------------------
total drift: -0.000000 0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = -741.55508478 eV
ML energy without entropy= -741.55508478 ML energy(sigma->0) = -741.55508478
RANDOM_SEED = 569612804 284642 1
mean value of Nose-termostat : 1.000 mean value of : 383.826
mean temperature /<1/S> : 383.826
--------------------------------------- Ionic step 2001 -------------------------------------------
RANDOM_SEED = 569612804 285284 1
--------------------------------------- Ionic step 2002 -------------------------------------------
RANDOM_SEED = 569612804 285926 1
--------------------------------------- Ionic step 2003 -------------------------------------------
RANDOM_SEED = 569612804 286568 1
--------------------------------------- Ionic step 2004 -------------------------------------------
RANDOM_SEED = 569612804 287210 1
--------------------------------------- Ionic step 2005 -------------------------------------------
RANDOM_SEED = 569612804 287852 1
--------------------------------------- Ionic step 2006 -------------------------------------------
RANDOM_SEED = 569612804 288494 1
--------------------------------------- Ionic step 2007 -------------------------------------------
RANDOM_SEED = 569612804 289136 1
--------------------------------------- Ionic step 2008 -------------------------------------------
RANDOM_SEED = 569612804 289778 1
--------------------------------------- Ionic step 2009 -------------------------------------------
RANDOM_SEED = 569612804 290420 1
--------------------------------------- Ionic step 2010 -------------------------------------------
RANDOM_SEED = 569612804 291062 1
--------------------------------------- Ionic step 2011 -------------------------------------------
RANDOM_SEED = 569612804 291704 1
--------------------------------------- Ionic step 2012 -------------------------------------------
RANDOM_SEED = 569612804 292346 1
--------------------------------------- Ionic step 2013 -------------------------------------------
--------------------------------------------
Iteration 2013( 1) number of electron 519.9999745 magnetization
--------------------------------------------
Iteration 2013( 2) number of electron 519.9999745 magnetization
--------------------------------------------
Iteration 2013( 3) number of electron 519.9999745 magnetization
--------------------------------------------
Iteration 2013( 4) number of electron 519.9999820 magnetization
--------------------------------------------
Iteration 2013( 5) number of electron 519.9999821 magnetization
--------------------------------------------
Iteration 2013( 6) number of electron 519.9999821 magnetization
--------------------------------------------
Iteration 2013( 7) number of electron 519.9999821 magnetization
--------------------------------------------
Iteration 2013( 8) number of electron 519.9999821 magnetization
--------------------------------------------
Iteration 2013( 9) number of electron 519.9999821 magnetization
--------------------------------------------
Iteration 2013( 10) number of electron 519.9999821 magnetization
--------------------------------------------
Iteration 2013( 11) number of electron 519.9999821 magnetization
--------------------------------------------
Iteration 2013( 12) number of electron 519.9999821 magnetization
--------------------------------------------
Iteration 2013( 13) number of electron 519.9999821 magnetization
--------------------------------------------
Iteration 2013( 14) number of electron 519.9999821 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -19.6933320 -22.6013051 -1.0231259 -6.3549818 -3.2860582 3.8159914
in kB -36.6572059 -42.0701125 -1.9044485 -11.8291753 -6.1166751 7.1030937
external PRESSURE = -26.8772556 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.28 kB
total pressure = -19.60 kB
Total+kin. -29.145 -35.090 5.432 -11.065 -5.193 6.817
energy-cutoff : 400.00
volume of cell : 860.74
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.85388 3.92422 0.13742 -1.550531 -1.387113 0.859934
1.45740 1.71851 1.46103 1.144651 0.176958 0.530829
3.61718 3.72929 2.87675 0.224782 0.645901 -2.175608
1.45777 1.69823 4.16942 1.183865 0.451550 0.134062
3.95953 3.88852 5.40816 -0.157546 2.668648 1.751245
1.57711 1.85072 6.78029 -0.606337 -0.351891 0.338330
3.80136 3.81793 8.12279 -0.337078 0.817069 -1.413325
1.56292 1.72104 9.40013 -0.774468 1.163963 -0.362007
4.41938 8.67747 0.13973 1.194792 -0.249107 -0.094991
1.88040 6.25905 1.52216 -1.120705 -2.846064 2.663033
4.13674 8.16901 2.78069 -0.646005 1.242605 2.355861
1.94515 6.12186 4.09512 -0.065128 0.185828 1.913588
4.55014 8.58368 5.48846 0.964185 1.215535 -1.604044
1.94764 6.20386 6.77081 -0.149242 -0.222078 -2.264544
4.01810 8.20724 8.13663 0.231864 -1.265282 -0.524911
1.92055 6.23161 9.64230 -0.635084 -0.074080 -0.325048
8.71093 4.45821 0.10750 -0.376364 -0.675414 0.336412
5.61762 1.72523 1.39665 1.427839 0.550598 -2.246974
8.06461 3.83500 2.77902 0.820104 0.333826 -0.244915
5.96710 1.78112 4.10740 0.408761 0.625620 0.708966
8.71151 4.56184 5.37171 2.174630 -0.673929 -0.496791
6.05885 1.89852 6.70181 -0.726252 -0.501821 -0.427566
8.17185 3.97752 8.08027 0.409554 -0.833741 -0.930168
6.03690 1.83640 9.43369 0.923430 1.604547 2.356613
9.21756 8.97011 0.21710 0.996516 -0.876346 -1.976927
5.96110 5.87231 1.17369 1.043966 -0.501738 0.403461
9.20151 8.87124 2.97312 -1.022602 1.476526 1.021908
6.73425 6.67038 3.84389 0.017755 0.434474 0.745881
9.27327 9.00189 5.55834 -0.055064 -2.290516 2.491028
6.13706 5.96980 6.47325 -0.713153 0.268245 -3.780280
8.95106 8.68203 8.20795 0.350710 -0.826560 0.090268
6.71919 6.59406 9.18218 0.477474 0.463794 0.132339
0.60882 0.83717 5.52883 1.902146 1.330296 -0.200514
2.89538 4.59475 1.45584 -0.109809 0.497713 -1.205988
4.35129 2.72385 1.45657 -1.179495 2.375920 -1.053031
2.32339 2.43837 0.04320 -1.413221 -0.940503 0.613313
0.77186 0.83697 2.91060 -0.903818 -0.196132 -1.364698
2.98482 4.67055 4.22459 0.076308 -0.162390 -1.279462
4.49786 2.91800 4.15411 0.532082 -0.846339 -0.731671
2.27431 2.57686 2.81071 -0.286582 -0.716276 0.378007
0.61892 0.80138 0.11348 -0.031693 0.583215 0.583656
2.99844 4.79980 6.67320 0.151933 -1.538554 1.437072
4.53790 2.96336 6.71743 0.526383 -0.791283 1.267688
2.32964 2.48108 5.45338 -0.093622 -0.033705 -0.828459
0.76886 1.16535 8.00935 0.158583 0.236891 1.782594
2.97273 4.78289 9.57470 0.012097 -0.144387 -0.002703
4.55043 2.95820 9.39916 0.779410 -0.357545 1.661140
2.39881 2.68659 8.09564 1.373228 0.651246 0.567788
0.92442 5.38168 5.40187 -0.696358 -1.294012 -0.474562
2.80151 0.40959 1.55049 -0.967931 -0.109761 -1.609803
5.05610 7.70306 1.45751 0.578319 -1.804256 -2.194266
2.70275 6.88490 0.29821 0.911071 0.375285 -3.282248
1.08365 5.44157 2.80000 0.493071 1.830885 -0.231479
2.80753 0.31101 4.14060 -0.301143 -0.008033 -0.113963
5.14395 7.61264 4.07907 0.117282 1.006899 0.317974
2.93562 6.99394 2.79258 -0.579347 -0.640310 0.274119
0.76014 5.33409 0.21617 1.470707 -0.099963 0.010445
2.89680 0.36362 6.79885 -1.269689 0.988588 0.851960
4.96510 7.53925 6.74969 1.141910 -1.030696 0.476594
2.76859 6.93170 5.42661 -0.280810 -0.261919 0.280311
1.10209 5.43691 8.18159 0.485875 -1.674179 0.518395
2.59954 0.24514 9.44791 0.827100 0.352855 -0.097498
5.09252 7.66177 9.45271 -0.897587 0.498686 -0.853901
2.81939 6.97831 8.14807 0.409688 0.281415 0.776193
5.11644 0.90779 5.40589 -0.173772 -1.701966 0.696332
7.55824 4.89068 1.34597 0.200017 -0.878979 0.140375
9.12902 3.22539 1.49591 -0.038554 1.177048 -0.482728
6.61286 2.44975 0.24811 -0.607381 -0.570271 -1.025544
5.27948 0.92241 2.73711 0.941244 -0.799262 1.884102
7.80572 5.05553 3.95667 -0.791778 1.289328 0.395402
9.20880 3.36262 4.16888 -0.531687 -0.406915 -0.096308
6.81667 2.78117 2.82124 -1.068452 -0.718795 0.634805
4.97143 0.86630 10.64629 -0.375534 0.092313 0.118462
7.63874 4.97800 6.58599 0.022701 -0.681034 1.592024
9.31204 3.47561 6.79410 -1.294785 1.399778 -0.007667
6.70833 2.67498 5.43479 0.131665 0.186998 -0.951746
5.37077 0.99971 8.08333 0.238492 -1.178792 0.315002
7.80887 5.12287 9.34176 0.005820 0.014804 0.341556
9.28550 3.46070 9.46328 -0.733745 0.212632 0.624874
6.89049 2.86088 8.09405 -0.614510 0.000761 0.145500
5.22936 5.06598 5.43791 0.414528 0.499947 0.959976
7.71898 8.79058 0.73644 -2.326084 -0.990424 1.482942
0.82000 7.76112 1.58039 0.775536 -0.940945 -0.481810
6.92829 6.83745 10.73319 -0.487683 -0.621071 2.541262
5.86273 5.90472 2.77363 0.211919 -0.766575 -1.782500
7.48994 0.65507 4.36072 -1.563655 0.620174 -2.304898
0.80744 7.64453 4.19705 0.672170 -0.577805 -0.510696
7.67516 7.66690 2.89587 0.976888 0.008248 0.680926
5.19364 4.91028 0.12554 0.196097 1.205986 0.635718
7.40045 0.60940 6.83877 0.627793 0.250340 -0.747233
9.54340 7.63423 6.68594 -0.653470 1.313912 -0.777899
6.99005 6.94643 5.40525 0.663006 0.226846 0.969416
6.06072 5.83503 8.02540 -1.075962 -0.629377 -0.224714
7.69426 0.88028 9.38719 -1.068868 0.254096 -0.039629
9.57163 7.72203 9.84269 0.776027 0.372499 0.451912
7.48931 7.78729 8.45094 0.428577 1.212233 -0.895445
7.17213 7.89060 0.29444 0.959039 1.319369 0.373680
1.47358 4.47078 8.32459 -0.735834 1.510480 -0.582894
7.79152 1.04636 2.16145 0.117538 -0.685826 -0.272857
1.33193 8.23395 8.14714 -0.288562 1.028566 0.274500
4.70077 4.63696 2.58807 -0.275258 -0.878746 0.576619
4.79032 4.83885 8.15835 -1.006574 -0.677334 0.059444
7.49380 8.04234 1.96263 -0.437135 0.188012 -0.454397
6.64069 8.96257 8.24241 -0.189455 0.188489 -0.490964
-----------------------------------------------------------------------------------
total drift: 0.015726 -0.021602 0.003564
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.1836396998 eV
energy without entropy= -741.1954774172 energy(sigma->0) = -741.18758561
d Force =-0.4057265E-01[-0.122E+02, 0.122E+02] d Energy =-0.1216994E+00 0.811E-01
d Force = 0.2160128E+02[-0.555E+02, 0.987E+02] d Ewald =-0.1672866E+02 0.383E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 292988 1
maximum distance moved by ions : 0.90E-02
--------------------------------------- Ionic step 2014 -------------------------------------------
RANDOM_SEED = 569612804 293630 1
--------------------------------------- Ionic step 2015 -------------------------------------------
RANDOM_SEED = 569612804 294272 1
--------------------------------------- Ionic step 2016 -------------------------------------------
RANDOM_SEED = 569612804 294914 1
--------------------------------------- Ionic step 2017 -------------------------------------------
RANDOM_SEED = 569612804 295556 1
--------------------------------------- Ionic step 2018 -------------------------------------------
RANDOM_SEED = 569612804 296198 1
--------------------------------------- Ionic step 2019 -------------------------------------------
RANDOM_SEED = 569612804 296840 1
--------------------------------------- Ionic step 2020 -------------------------------------------
RANDOM_SEED = 569612804 297482 1
--------------------------------------- Ionic step 2021 -------------------------------------------
RANDOM_SEED = 569612804 298124 1
--------------------------------------- Ionic step 2022 -------------------------------------------
RANDOM_SEED = 569612804 298766 1
--------------------------------------- Ionic step 2023 -------------------------------------------
--------------------------------------------
Iteration 2023( 1) number of electron 519.9999821 magnetization
--------------------------------------------
Iteration 2023( 2) number of electron 519.9999821 magnetization
--------------------------------------------
Iteration 2023( 3) number of electron 519.9999821 magnetization
--------------------------------------------
Iteration 2023( 4) number of electron 519.9999798 magnetization
--------------------------------------------
Iteration 2023( 5) number of electron 519.9999797 magnetization
--------------------------------------------
Iteration 2023( 6) number of electron 519.9999796 magnetization
--------------------------------------------
Iteration 2023( 7) number of electron 519.9999796 magnetization
--------------------------------------------
Iteration 2023( 8) number of electron 519.9999796 magnetization
--------------------------------------------
Iteration 2023( 9) number of electron 519.9999796 magnetization
--------------------------------------------
Iteration 2023( 10) number of electron 519.9999796 magnetization
--------------------------------------------
Iteration 2023( 11) number of electron 519.9999796 magnetization
--------------------------------------------
Iteration 2023( 12) number of electron 519.9999796 magnetization
--------------------------------------------
Iteration 2023( 13) number of electron 519.9999796 magnetization
--------------------------------------------
Iteration 2023( 14) number of electron 519.9999796 magnetization
--------------------------------------------
Iteration 2023( 15) number of electron 519.9999796 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -5.1155922 -0.2904230 4.3982878 0.0671071 5.6479726 8.4866479
in kB -9.5757104 -0.5436334 8.2330116 0.1256157 10.5722558 15.8858796
external PRESSURE = -0.6287774 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.97 kB
total pressure = 7.34 kB
Total+kin. -1.272 7.846 15.446 0.760 12.033 17.349
energy-cutoff : 400.00
volume of cell : 855.92
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78959 3.82782 0.16902 -0.168306 1.927494 -0.439910
1.58070 1.77234 1.51080 -1.671808 -1.338349 -0.776273
3.66465 3.75880 2.80145 0.144097 -0.037359 -0.783443
1.47767 1.78389 4.17500 -1.620056 -2.392649 -1.267771
3.93802 3.96236 5.36827 -0.111996 0.030757 0.876255
1.56495 1.85627 6.82583 0.092356 -0.207023 -0.946737
3.76016 3.78590 8.10149 0.537659 0.657428 -0.261656
1.58173 1.71874 9.43578 -0.373218 1.089377 0.301581
4.49933 8.66149 0.10533 -1.196048 -1.393056 0.329673
1.86613 6.22643 1.53430 0.311146 -0.999926 -0.072176
4.06552 8.19761 2.87870 0.304111 -0.131098 -2.761816
1.88771 6.12465 4.17459 0.262681 -0.026133 -1.260701
4.60438 8.59490 5.43971 0.295292 1.830989 0.566026
1.92874 6.20762 6.75767 0.203173 -1.119198 -0.228826
4.11342 8.15997 8.05970 -1.751054 -0.087379 1.111073
1.99013 6.25641 9.62813 -1.440111 -2.054111 -1.802642
8.68644 4.47107 0.15321 0.732843 -0.967961 -1.147784
5.61574 1.69861 1.35564 0.564668 0.464889 1.499115
8.01914 3.86809 2.72016 0.264306 -0.675686 1.039144
5.99375 1.80061 4.15999 -0.127520 0.752692 -2.435886
8.72508 4.50855 5.34289 -0.845475 -0.418698 -0.966312
6.02078 1.89078 6.63892 -0.599823 -0.477913 2.418219
8.17884 3.94708 8.05244 -0.535368 0.027606 0.541164
6.00300 1.94208 9.43855 0.657783 -0.060253 -0.752105
9.30029 8.90466 0.12307 -1.450700 2.140819 2.049522
6.00881 5.88384 1.19329 -0.906856 -0.335641 2.403072
9.14663 8.94964 2.94698 0.146595 -0.601455 -0.345365
6.76733 6.74478 3.80006 0.520027 -1.013126 0.541576
9.16796 8.92611 5.57734 2.109003 0.002673 -1.413224
6.10342 5.99501 6.42982 0.411859 -0.855862 -1.029783
8.93698 8.63190 8.19451 0.731577 0.879249 0.420562
6.70679 6.61617 9.23707 0.163292 -1.504982 -0.251295
0.67538 0.76871 5.47954 -0.064719 0.884671 0.620967
2.87472 4.55627 1.46188 -0.226343 0.981952 -0.752709
4.31195 2.79263 1.45246 1.387044 -1.338877 -0.557523
2.36689 2.35825 0.06659 -0.835466 1.187462 0.968767
0.63128 0.87559 2.86517 2.652344 1.144603 0.625725
2.99076 4.65339 4.05211 -0.285579 0.861040 2.301601
4.48967 2.91025 4.11969 0.760474 -1.073395 0.889627
2.35283 2.52547 2.84656 -0.940057 -0.483870 -0.148955
0.67046 0.78708 0.11274 -0.039853 0.659601 -0.118447
2.94568 4.61583 6.63571 -0.815052 0.846295 0.958210
4.58842 2.94044 6.75661 0.043510 -0.413196 0.015766
2.32121 2.42704 5.41249 0.592606 0.964751 1.413546
0.75192 1.30660 8.09954 -0.482395 -0.989961 -0.297509
2.92638 4.76018 9.60500 0.835240 -1.019236 -0.039492
4.50386 2.92534 9.53315 1.203969 0.303834 -1.376304
2.47658 2.69796 8.12590 -0.309883 -0.305667 -0.026275
0.89910 5.24770 5.27566 0.782802 1.026298 1.552382
2.78271 0.42382 1.46703 0.713937 -1.749024 0.535391
5.11851 7.56045 1.35460 -1.825462 1.036582 0.459307
2.73733 6.85915 0.13852 0.884993 0.773543 2.679442
1.09868 5.57649 2.84346 -0.913645 -0.647366 -1.032727
2.77755 0.31754 4.09269 0.059879 0.298467 1.096022
5.13848 7.65972 4.08704 1.158281 -0.126773 0.137641
2.91700 7.00042 2.80488 0.405283 -0.058336 0.270200
0.81121 5.27482 0.26684 0.942560 1.021144 -0.202454
2.86725 0.42395 6.87058 0.831304 -1.212247 -1.514171
4.95637 7.40898 6.68750 -0.104473 1.918934 -0.003195
2.75587 6.83891 5.45356 -0.107911 0.153254 -0.050735
1.19153 5.43467 8.20232 -1.018862 0.186544 -0.682338
2.76212 0.38044 9.36911 0.181239 -0.522614 0.248895
4.98209 7.59925 9.43983 2.323419 -0.185091 -0.595753
2.84714 6.98902 8.14743 0.023474 0.095611 -0.431525
5.17290 0.83499 5.46948 -1.106545 -1.169661 -0.132983
7.54829 4.79897 1.37029 -0.369430 0.203187 -0.250439
9.15920 3.27175 1.47136 0.535657 0.492427 0.006473
6.55320 2.41061 0.17468 0.844530 0.970406 1.456395
5.43267 0.84666 2.79845 -0.972711 0.810225 -1.114272
7.68784 5.04362 3.92587 1.421047 0.258133 1.514851
9.17679 3.34774 4.13362 -0.379845 -0.010407 0.150091
6.77389 2.77973 2.83880 -0.190077 -0.147773 -0.183503
4.99660 0.86284 10.68118 -0.144715 0.003515 -0.306258
7.61943 4.93981 6.55519 -0.249789 -0.400354 1.226495
9.32178 3.57519 6.79317 0.058201 -0.532512 -0.315366
6.70282 2.66912 5.41937 0.423420 0.701521 -0.705293
5.39341 0.92325 8.07983 -1.227703 2.833395 0.511944
7.81347 5.08469 9.39628 -0.737539 0.637540 -1.008202
9.26985 3.48927 9.45096 0.060396 -0.124438 1.161470
6.85094 2.83921 8.03433 -0.346231 0.403526 0.728732
5.14160 5.08194 5.49437 1.107412 0.919225 0.200610
7.69033 8.69985 0.79617 0.373767 0.861306 -0.589926
0.89472 7.71071 1.52916 -0.459510 0.516935 0.015407
6.94566 6.66489 0.15478 0.537618 1.291851 -1.421469
5.87656 5.81979 2.81021 0.377025 1.400158 -0.995509
7.36969 0.67980 4.27366 1.365165 -0.892613 0.022398
0.73648 7.57067 4.18675 0.147070 1.395057 0.460123
7.78116 7.61422 2.81550 -0.495593 -0.265688 0.855943
5.23097 4.94273 0.21702 -2.701965 -1.635152 -0.985204
7.47757 0.64606 6.77773 -1.144515 0.288035 0.675385
9.53068 7.63429 6.66766 -0.344658 -0.632734 -0.142931
7.04097 6.94363 5.43091 -0.060716 0.635387 -0.979525
6.07245 5.81717 8.02314 -0.277392 0.282694 0.034005
7.71562 0.94646 9.33090 -1.091921 -1.098228 0.985057
9.59823 7.75137 9.82657 1.101553 -2.465378 -2.164017
7.51188 7.81029 8.50148 -0.449199 -0.509215 -0.379583
7.08819 8.02012 0.32950 0.750488 0.356233 -0.330430
1.49529 4.49694 8.27888 -0.200918 -0.069011 0.018739
7.91655 1.12570 1.97994 -0.857873 -0.919650 -0.265928
1.33209 8.39122 8.10472 -0.250128 0.354218 0.080815
4.79683 4.55646 2.67328 0.154438 -0.086341 -0.083686
4.63760 4.88664 8.18915 -0.107545 -0.333838 0.029896
7.56774 7.98553 1.76225 0.378745 0.388625 0.676420
6.62182 9.01885 8.41164 1.072999 -2.029141 -0.530778
-----------------------------------------------------------------------------------
total drift: 0.009805 0.006511 0.022604
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.0868046732 eV
energy without entropy= -741.1115486465 energy(sigma->0) = -741.09505266
d Force =-0.1448095E-01[-0.104E+02, 0.104E+02] d Energy =-0.9683503E-01 0.824E-01
d Force =-0.4128179E+02[-0.121E+03, 0.389E+02] d Ewald = 0.7289398E+01-0.486E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 299408 1
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 2024 -------------------------------------------
RANDOM_SEED = 569612804 300050 1
--------------------------------------- Ionic step 2025 -------------------------------------------
RANDOM_SEED = 569612804 300692 1
--------------------------------------- Ionic step 2026 -------------------------------------------
RANDOM_SEED = 569612804 301334 1
--------------------------------------- Ionic step 2027 -------------------------------------------
RANDOM_SEED = 569612804 301976 1
--------------------------------------- Ionic step 2028 -------------------------------------------
RANDOM_SEED = 569612804 302618 1
--------------------------------------- Ionic step 2029 -------------------------------------------
RANDOM_SEED = 569612804 303260 1
--------------------------------------- Ionic step 2030 -------------------------------------------
RANDOM_SEED = 569612804 303902 1
--------------------------------------- Ionic step 2031 -------------------------------------------
RANDOM_SEED = 569612804 304544 1
--------------------------------------- Ionic step 2032 -------------------------------------------
RANDOM_SEED = 569612804 305186 1
--------------------------------------- Ionic step 2033 -------------------------------------------
--------------------------------------------
Iteration 2033( 1) number of electron 519.9999796 magnetization
--------------------------------------------
Iteration 2033( 2) number of electron 519.9999796 magnetization
--------------------------------------------
Iteration 2033( 3) number of electron 519.9999796 magnetization
--------------------------------------------
Iteration 2033( 4) number of electron 519.9999962 magnetization
--------------------------------------------
Iteration 2033( 5) number of electron 519.9999964 magnetization
--------------------------------------------
Iteration 2033( 6) number of electron 519.9999964 magnetization
--------------------------------------------
Iteration 2033( 7) number of electron 519.9999964 magnetization
--------------------------------------------
Iteration 2033( 8) number of electron 519.9999964 magnetization
--------------------------------------------
Iteration 2033( 9) number of electron 519.9999964 magnetization
--------------------------------------------
Iteration 2033( 10) number of electron 519.9999964 magnetization
--------------------------------------------
Iteration 2033( 11) number of electron 519.9999964 magnetization
--------------------------------------------
Iteration 2033( 12) number of electron 519.9999964 magnetization
--------------------------------------------
Iteration 2033( 13) number of electron 519.9999964 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 4.0675090 15.1953898 7.9482020 0.7353856 -3.9433468 -0.9285852
in kB 7.6644120 28.6326905 14.9768061 1.3856880 -7.4304528 -1.7497341
external PRESSURE = 17.0913028 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.77 kB
total pressure = 24.86 kB
Total+kin. 14.178 38.274 22.128 2.904 -7.156 -1.796
energy-cutoff : 400.00
volume of cell : 850.28
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.76795 3.90639 0.12739 0.294869 -1.199782 -0.344016
1.53586 1.69869 1.47517 0.082029 0.009798 1.269262
3.64966 3.74837 2.75126 -0.862890 -1.712605 0.999242
1.45862 1.70566 4.17603 1.053060 0.143331 -0.674497
3.90568 3.96276 5.39042 1.102550 -0.126165 0.535162
1.66055 1.83659 6.83625 -0.749062 -0.529775 0.362290
3.81075 3.77194 8.04078 -0.512262 0.139822 1.212650
1.58002 1.78978 9.51249 0.277770 0.924780 -1.730769
4.50497 8.60116 0.08747 -0.436019 0.099247 0.340560
1.91085 6.09625 1.49722 -0.185190 0.427634 1.755441
4.02130 8.15230 2.82562 1.876149 0.767326 -1.156722
1.83374 6.11570 4.14454 0.598036 -0.528856 -0.547219
4.69943 8.65276 5.42518 -0.430037 0.697308 -0.640131
1.86675 6.13347 6.68492 0.653155 -0.163141 0.186245
4.09739 8.13035 8.08712 -1.269054 0.190502 -0.881242
1.97696 6.17388 9.60922 1.051447 0.519089 -0.313416
8.70235 4.46905 0.09924 -0.413841 0.099916 1.250257
5.67715 1.82363 1.37957 -0.414301 -0.653418 -0.153374
8.00148 3.81343 2.74846 0.379492 0.814485 -0.963089
5.95627 1.87234 4.04494 1.084419 -0.540747 1.341815
8.64844 4.41464 5.34587 -0.027210 0.222503 0.650383
5.96482 1.81645 6.75495 1.513594 0.767349 -1.984993
8.11637 3.94001 7.95720 -0.084469 0.316344 1.268420
6.05041 1.91393 9.41415 -0.536055 0.057147 1.683605
9.28835 8.94797 0.16578 1.137212 -0.775790 -1.214564
5.96393 5.86883 1.23378 -0.410403 -0.006254 -3.383421
9.12568 8.93062 2.90089 -0.477092 0.319074 -0.041063
6.77436 6.73764 3.81234 -0.041171 0.088471 0.475856
9.22250 8.96167 5.48500 -0.263015 1.346160 2.808117
6.10562 6.00937 6.37006 0.636017 0.689541 -1.017785
8.94573 8.60214 8.13737 1.777444 1.064650 0.852429
6.69486 6.54022 9.20079 -0.009356 -0.124882 -0.008863
0.68902 0.87701 5.54198 -0.720389 -0.395919 -0.681057
2.89999 4.61989 1.46297 -0.292224 0.194374 0.674767
4.36177 2.83555 1.38772 0.133205 1.010598 0.520786
2.33871 2.42972 0.21846 -0.048026 0.975585 -2.047895
0.69656 0.98935 2.79252 -0.234720 -1.913437 1.438732
2.99158 4.61929 4.15932 -1.542596 0.457398 -0.736284
4.52483 2.75537 4.13148 -1.307378 1.337737 1.039861
2.39051 2.44724 2.79801 -0.270042 1.008397 0.833300
0.71907 0.85380 0.13252 -1.443037 -0.444586 0.286179
2.91608 4.66559 6.68718 0.570077 -0.108560 -0.061008
4.70570 3.07708 6.71753 -1.313462 -2.011538 0.379927
2.29685 2.50717 5.46298 0.962155 0.300583 -0.880970
0.80594 1.33126 8.10975 -0.079435 0.223009 0.818438
2.95788 4.75374 9.59582 -0.847472 -0.170365 -0.883763
4.51417 2.93376 9.48958 0.841643 0.574328 -0.776461
2.46614 2.75490 8.13786 0.650129 -0.558502 -0.206081
0.85089 5.23873 5.39227 0.112865 0.564305 -0.464768
2.77063 0.32197 1.48241 -0.421466 0.182723 0.163979
4.99034 7.52467 1.30538 0.603388 -0.862278 0.805406
2.76867 6.83435 0.25263 -0.648997 -0.319253 -1.323253
0.98248 5.56174 2.83417 0.787388 0.065540 -0.666792
2.76001 0.31183 4.18354 0.298152 -0.449159 -0.737468
5.24303 7.67889 3.97676 -0.878166 1.487067 1.007853
2.92251 6.97227 2.81449 -1.325186 -1.785048 0.556691
0.86867 5.29109 0.33366 -0.662786 -0.354870 -1.444578
2.83098 0.31539 6.77360 0.273556 1.179202 0.490918
4.99041 7.47489 6.54968 0.148859 -0.379730 1.733485
2.66779 6.82919 5.39469 0.241319 -0.194046 1.130235
1.19590 5.44335 8.15695 -1.230284 -0.427626 -0.055337
2.73043 0.40047 9.40344 0.904018 -1.285180 -0.104452
5.11802 7.62035 9.35831 0.249302 0.293644 0.282056
2.86474 6.99486 8.13167 -0.396876 -0.504794 -0.112732
5.20653 0.77226 5.54347 -0.384500 0.232477 -0.730634
7.44237 4.76910 1.27811 0.377213 -0.347259 0.708568
9.15690 3.37253 1.47918 0.130368 -0.178882 0.454338
6.64536 2.42527 0.19543 -0.043120 0.541185 -0.211306
5.39227 0.86857 2.70192 -0.235390 0.624393 0.344162
7.63111 4.92579 4.05671 0.188997 0.939236 -0.963375
9.11587 3.30340 4.08511 0.479635 -0.252467 0.819395
6.65980 2.80765 2.68866 0.635143 0.418562 1.215638
4.91950 0.93424 10.67527 1.534718 -0.291975 0.458145
7.57297 4.90641 6.63625 0.251159 0.001002 -1.151637
0.34063 3.20437 6.76643 -0.825174 -0.258950 -0.440361
6.77824 2.62728 5.45166 -1.315252 -0.387567 -0.580857
5.37201 0.92500 8.14987 0.525527 1.149736 -0.501237
7.81986 5.14059 9.20172 0.378341 0.062774 1.211490
9.30231 3.50274 9.54107 -0.571159 0.126475 -0.417954
6.78523 2.95116 8.13905 0.000538 -1.448190 0.235805
5.16382 5.09582 5.49170 -0.374900 -0.152026 -1.095851
7.76437 8.72730 0.81620 -0.298637 2.160305 1.319534
0.91622 7.82703 1.53900 0.375979 -1.113788 -0.099709
7.00018 6.67615 0.13000 -1.357264 -0.335025 -0.484079
5.91918 5.88860 2.78815 -0.413353 -1.040460 -0.170891
7.41162 0.70714 4.20088 0.450483 -0.217237 0.833872
0.83447 7.65954 4.20030 -0.099894 0.126845 -1.548294
7.75225 7.57298 2.82016 0.801039 0.724416 -0.162161
4.99425 5.01912 0.18277 2.353829 1.397677 1.045354
7.49916 0.74536 6.83538 -0.677118 -0.452103 -0.512002
9.42747 7.66592 6.68731 0.761935 -0.449114 -0.630435
7.09068 6.98885 5.38090 -0.008286 -0.559130 0.639124
5.99152 5.90319 7.93346 -0.317931 0.143822 1.329807
7.72131 0.86013 9.46118 -1.242422 0.034316 -1.420026
9.67206 7.65311 9.73318 -0.936373 1.401196 0.664167
7.46392 7.83483 8.45054 -0.088643 -0.720212 -0.346777
7.45422 7.96831 0.36429 -1.880532 -2.649202 -2.557464
1.36550 4.47194 8.15921 0.152457 -0.112843 0.002818
7.71496 1.18779 2.08861 0.472233 -1.175486 -0.258485
1.31541 8.62957 8.18774 -0.433439 -1.099714 -0.591400
4.72531 4.54219 3.02379 1.388897 0.768519 -0.943426
4.67400 4.80670 8.16274 0.586171 1.034262 0.326502
7.49906 8.05409 1.77025 0.572257 0.214897 1.328242
6.79876 8.70528 8.29013 -0.417241 0.115507 -0.030101
-----------------------------------------------------------------------------------
total drift: 0.005621 0.008630 0.004790
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.4436027981 eV
energy without entropy= -741.4552969994 energy(sigma->0) = -741.44750087
d Force = 0.6508983E+00[-0.102E+02, 0.115E+02] d Energy = 0.3567981E+00 0.294E+00
d Force = 0.2378027E+02[-0.706E+02, 0.118E+03] d Ewald = 0.8289031E+02-0.591E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 305828 1
maximum distance moved by ions : 0.99E-02
--------------------------------------- Ionic step 2034 -------------------------------------------
RANDOM_SEED = 569612804 306470 1
--------------------------------------- Ionic step 2035 -------------------------------------------
RANDOM_SEED = 569612804 307112 1
--------------------------------------- Ionic step 2036 -------------------------------------------
RANDOM_SEED = 569612804 307754 1
--------------------------------------- Ionic step 2037 -------------------------------------------
RANDOM_SEED = 569612804 308396 1
--------------------------------------- Ionic step 2038 -------------------------------------------
RANDOM_SEED = 569612804 309038 1
--------------------------------------- Ionic step 2039 -------------------------------------------
RANDOM_SEED = 569612804 309680 1
--------------------------------------- Ionic step 2040 -------------------------------------------
--------------------------------------------
Iteration 2040( 1) number of electron 519.9999964 magnetization
--------------------------------------------
Iteration 2040( 2) number of electron 519.9999964 magnetization
--------------------------------------------
Iteration 2040( 3) number of electron 519.9999964 magnetization
--------------------------------------------
Iteration 2040( 4) number of electron 520.0000192 magnetization
--------------------------------------------
Iteration 2040( 5) number of electron 520.0000191 magnetization
--------------------------------------------
Iteration 2040( 6) number of electron 520.0000192 magnetization
--------------------------------------------
Iteration 2040( 7) number of electron 520.0000192 magnetization
--------------------------------------------
Iteration 2040( 8) number of electron 520.0000192 magnetization
--------------------------------------------
Iteration 2040( 9) number of electron 520.0000192 magnetization
--------------------------------------------
Iteration 2040( 10) number of electron 520.0000192 magnetization
--------------------------------------------
Iteration 2040( 11) number of electron 520.0000192 magnetization
--------------------------------------------
Iteration 2040( 12) number of electron 520.0000192 magnetization
--------------------------------------------
Iteration 2040( 13) number of electron 520.0000192 magnetization
--------------------------------------------
Iteration 2040( 14) number of electron 520.0000192 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 9.5587847 21.6925150 7.1626032 -4.4018680 3.9891492 4.9724596
in kB 18.0593232 40.9834673 13.5322398 -8.3164084 7.5366626 9.3944218
external PRESSURE = 24.1916768 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.57 kB
total pressure = 30.76 kB
Total+kin. 25.758 45.990 20.540 -8.074 7.698 9.625
energy-cutoff : 400.00
volume of cell : 848.03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84080 3.89613 0.07824 -0.831665 0.100199 1.303184
1.52614 1.59689 1.52210 0.922018 2.949165 -1.588913
3.64258 3.70801 2.77753 -0.223390 1.156362 0.929715
1.50918 1.66030 4.13930 0.277798 1.282506 0.394646
3.91214 3.93302 5.35199 -0.045720 1.171338 1.723430
1.66366 1.81974 6.79149 -0.629621 -0.611241 0.813196
3.84071 3.82969 8.04770 -0.404848 0.321083 -0.682830
1.57496 1.89786 9.44486 0.314577 -0.725083 -0.723091
4.55369 8.60324 0.06814 -1.072713 0.057116 -0.896511
1.88322 6.05144 1.50638 0.278602 0.775379 0.804252
4.09119 8.14397 2.76639 -1.183662 -0.614712 0.423225
1.78219 6.08969 4.10961 1.141820 -0.117668 0.284106
4.69665 8.68994 5.36209 -0.673967 -0.520395 1.822131
1.85829 6.09283 6.66673 -0.219271 -0.207430 -0.120454
4.03489 8.09182 8.10859 0.772247 1.751248 -2.454262
2.03894 6.16742 9.59714 -1.068135 0.910897 -1.103312
8.70199 4.45729 0.08609 -0.862062 -0.051444 1.649635
5.71032 1.85497 1.36452 0.278569 -0.554938 1.511410
8.06188 3.81367 2.68726 -0.882436 0.294612 0.846312
5.95719 1.88700 4.06593 0.993308 -1.377173 0.929310
8.60818 4.40946 5.35721 0.708278 -0.988026 -1.432998
6.02790 1.76124 6.77048 -0.746944 0.639755 -0.482567
8.12316 3.90548 7.98098 0.109905 0.478767 0.707767
6.05897 1.90126 9.47184 -0.055227 -0.841022 -1.363169
9.32940 8.92935 0.15878 -1.139929 -0.976477 -0.043881
5.96678 5.84693 1.16564 2.955612 1.406983 2.362801
9.15932 8.83617 2.91824 -1.998691 1.438809 -1.467847
6.78594 6.75065 3.80833 0.698344 0.446457 -1.310360
9.26296 9.00532 5.52481 -1.304779 -0.477404 0.573732
6.10979 6.00762 6.35046 -1.133213 -0.004863 -1.167734
8.97451 8.60458 8.15426 1.159709 0.455516 -0.434872
6.72147 6.43877 9.11605 -0.372605 1.698506 2.506863
0.61906 0.93555 5.55381 1.257568 -0.064316 -0.773541
2.87708 4.54998 1.47192 -0.837736 1.530612 -0.678265
4.41635 2.92015 1.37505 0.777422 -1.357246 -1.022769
2.26812 2.52407 0.17735 0.165951 -0.893273 -0.883447
0.73797 0.93835 2.81242 -1.101018 -1.925796 0.859197
2.88903 4.64368 4.19415 0.722066 -0.889177 -1.841555
4.48754 2.80668 4.15080 -0.207131 0.744765 -0.031143
2.40097 2.47966 2.82611 -0.552441 -0.567294 -0.277613
0.68283 0.87006 0.15901 -0.349571 0.476830 -0.713924
2.93874 4.69932 6.71544 0.218802 -0.352899 -0.436461
4.64674 3.07578 6.72462 -0.136221 -1.557962 0.189161
2.29028 2.54640 5.38532 0.634947 -0.839182 0.889690
0.83680 1.21232 8.11300 0.402005 1.567320 0.360437
2.95813 4.74147 9.60396 -1.191715 0.317891 -0.962392
4.51643 2.93667 9.39686 1.431221 0.841150 1.861720
2.48739 2.78746 8.10418 -0.856546 -1.168159 0.142815
0.82117 5.18835 5.39127 0.139028 0.940807 -0.717528
2.76717 0.38525 1.47202 0.559222 -0.647891 -0.249396
4.94874 7.56880 1.39980 1.363803 -0.852922 -1.499600
2.69776 6.88821 0.22335 0.946308 -1.287847 -0.000508
0.91321 5.54920 2.79431 0.617214 -0.253101 -0.334963
2.71895 0.25528 4.16320 -0.209853 0.686936 -0.634240
5.23271 7.75676 3.99128 0.564637 -0.561373 -0.269742
2.89199 6.90069 2.87893 0.622115 0.086193 -1.073570
0.78324 5.32802 0.23683 0.975638 -0.084281 -0.336482
2.84351 0.33351 6.77169 -0.421364 1.416401 -0.141746
5.05378 7.56282 6.58873 -0.138281 -1.040212 0.503074
2.59240 6.77887 5.39579 1.081181 0.723703 0.485780
1.07621 5.43820 8.09909 0.557336 -1.109694 0.914818
2.75561 0.32932 9.33004 0.117870 0.464880 1.923601
5.17100 7.67706 9.28809 0.339503 -0.894564 1.673598
2.86560 6.95441 8.07825 -0.879686 -1.520842 0.701791
5.18236 0.77722 5.45581 0.340723 1.144489 0.033325
7.43878 4.68150 1.22543 -0.351792 0.574498 0.799937
9.16231 3.37585 1.48394 1.083328 -0.827620 -0.233769
6.74257 2.43840 0.19852 -1.245807 0.039554 -0.134970
5.35820 0.89809 2.69805 -0.281166 0.735189 -0.173464
7.60094 4.88430 4.00227 1.124291 0.635743 0.218420
9.15576 3.26498 4.04024 -0.669773 0.622716 1.225520
6.64415 2.79943 2.69964 1.424276 0.316772 0.823281
5.06154 0.85237 10.59892 -0.182947 1.336038 1.537996
7.57037 4.88420 6.61500 -0.789051 0.220254 0.382928
9.29283 3.50360 6.79697 -0.684582 -0.177851 0.027093
6.73556 2.53560 5.48609 -0.405955 1.675140 -1.442941
5.39437 0.98694 8.18877 0.425036 0.342766 -1.552470
7.76420 5.12200 9.26241 0.528165 -0.823429 -0.686545
9.24710 3.52860 9.47702 0.005186 -0.779491 -0.638279
6.84407 2.88575 8.17384 -0.177887 -0.319968 -0.121014
5.14902 5.09651 5.38205 0.712927 0.835789 0.444538
7.69514 8.67751 0.77861 0.921275 1.847249 -0.143433
0.94846 7.78707 1.50928 0.276864 -1.274537 0.129414
6.99057 6.63873 0.12132 -1.496612 0.453042 -1.485692
5.96230 5.84235 2.76849 -0.089800 0.831000 -1.113289
7.43453 0.69174 4.22843 0.101442 0.415357 -0.196331
0.88385 7.72769 4.11736 1.111635 -1.404029 1.566045
7.83748 7.62361 2.81973 -1.345651 -1.050386 1.274739
5.01963 5.16429 0.19585 -2.444859 -2.860735 -2.466861
7.45638 0.75657 6.82881 0.747868 -1.645970 0.334747
9.38277 7.63392 6.58629 0.138796 0.040486 -0.269548
7.08476 6.95393 5.37796 0.156229 -0.344635 0.332077
5.87533 5.87405 7.93265 0.849137 -0.499575 -0.599247
7.66195 0.79899 9.39194 0.094643 -0.044630 0.387443
0.74978 7.37344 9.68978 -1.030213 0.428229 -0.828821
7.44974 7.75161 8.35285 1.875809 -1.508227 -0.092187
7.20066 7.96324 0.38321 -0.962480 -1.767152 -2.340688
1.44402 4.48894 8.11695 -0.497007 0.703876 -0.122476
7.73896 0.91986 1.85734 0.824972 0.422163 1.393594
1.41211 8.31568 7.95065 -0.677198 0.386489 0.032042
4.77726 4.59371 2.73018 -0.689086 -0.490798 0.472623
4.56902 5.00381 8.23377 -0.189320 -0.582433 0.198741
7.51034 8.22219 1.71047 0.699089 -0.180495 1.254506
6.85336 8.54511 8.27598 -1.592879 1.372219 -0.135408
-----------------------------------------------------------------------------------
total drift: 0.011807 -0.006624 0.031285
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.2394494878 eV
energy without entropy= -741.2511943752 energy(sigma->0) = -741.24336445
d Force =-0.3449295E+00[-0.781E+01, 0.712E+01] d Energy =-0.2041533E+00-0.141E+00
d Force = 0.1949183E+02[-0.334E+02, 0.724E+02] d Ewald = 0.4271400E+02-0.232E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 310322 1
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 2041 -------------------------------------------
RANDOM_SEED = 569612804 310964 1
--------------------------------------- Ionic step 2042 -------------------------------------------
RANDOM_SEED = 569612804 311606 1
--------------------------------------- Ionic step 2043 -------------------------------------------
RANDOM_SEED = 569612804 312248 1
--------------------------------------- Ionic step 2044 -------------------------------------------
RANDOM_SEED = 569612804 312890 1
--------------------------------------- Ionic step 2045 -------------------------------------------
RANDOM_SEED = 569612804 313532 1
--------------------------------------- Ionic step 2046 -------------------------------------------
RANDOM_SEED = 569612804 314174 1
--------------------------------------- Ionic step 2047 -------------------------------------------
RANDOM_SEED = 569612804 314816 1
--------------------------------------- Ionic step 2048 -------------------------------------------
RANDOM_SEED = 569612804 315458 1
--------------------------------------- Ionic step 2049 -------------------------------------------
RANDOM_SEED = 569612804 316100 1
--------------------------------------- Ionic step 2050 -------------------------------------------
--------------------------------------------
Iteration 2050( 1) number of electron 520.0000192 magnetization
--------------------------------------------
Iteration 2050( 2) number of electron 520.0000192 magnetization
--------------------------------------------
Iteration 2050( 3) number of electron 520.0000192 magnetization
--------------------------------------------
Iteration 2050( 4) number of electron 520.0000062 magnetization
--------------------------------------------
Iteration 2050( 5) number of electron 520.0000064 magnetization
--------------------------------------------
Iteration 2050( 6) number of electron 520.0000064 magnetization
--------------------------------------------
Iteration 2050( 7) number of electron 520.0000063 magnetization
--------------------------------------------
Iteration 2050( 8) number of electron 520.0000064 magnetization
--------------------------------------------
Iteration 2050( 9) number of electron 520.0000064 magnetization
--------------------------------------------
Iteration 2050( 10) number of electron 520.0000064 magnetization
--------------------------------------------
Iteration 2050( 11) number of electron 520.0000064 magnetization
--------------------------------------------
Iteration 2050( 12) number of electron 520.0000064 magnetization
--------------------------------------------
Iteration 2050( 13) number of electron 520.0000064 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 16.9564417 22.8995313 18.1770224 8.3746777 4.3053336 -3.1138022
in kB 32.1249293 43.3844455 34.4373877 15.8662963 8.1566959 -5.8992728
external PRESSURE = 36.6489208 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.97 kB
total pressure = 44.62 kB
Total+kin. 39.876 52.175 41.813 15.337 8.046 -4.341
energy-cutoff : 400.00
volume of cell : 845.67
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.88235 3.84552 0.11015 -1.935484 2.322557 -0.796851
1.55357 1.64516 1.45574 -1.167593 -0.544045 -0.183322
3.58476 3.79055 2.79171 -0.109008 -2.188850 -0.649705
1.55540 1.75818 4.09040 -0.600739 -0.856554 1.981203
3.91905 3.94402 5.41222 0.275723 0.493583 -1.018790
1.62486 1.78662 6.78134 0.175414 1.636970 -1.845521
3.79656 3.83117 7.99724 -1.085964 -1.083814 1.105953
1.56894 1.98736 9.35245 -0.854942 -2.201030 -0.436552
4.55560 8.63347 0.06709 -0.461565 -1.578771 -0.313457
1.85409 6.08215 1.49216 0.539419 0.148510 -0.364310
4.08979 8.10049 2.75640 0.958076 -0.129889 0.846142
1.88925 6.07051 4.07932 0.277482 0.433249 1.163004
4.66064 8.73942 5.39920 0.558760 -0.210414 -0.557348
1.77740 6.11257 6.63712 0.705746 -0.575452 -0.742980
4.09117 8.20320 8.08498 -0.766198 -0.428574 -1.107540
2.05244 6.25020 9.48390 -0.765561 -0.513462 0.220920
8.69692 4.41014 0.17361 -0.067549 0.960626 -1.218220
5.73046 1.83619 1.39724 -1.222850 0.376205 1.160440
7.99514 3.81942 2.71190 1.998285 2.045585 0.417448
5.95225 1.82635 4.14447 -0.304875 1.060843 -0.588287
8.61903 4.37853 5.30137 -0.675162 2.145605 2.253228
6.05417 1.90356 6.73987 -0.046742 -0.526352 -0.511867
8.09296 3.87843 8.04615 0.389024 1.306279 -2.594130
6.08970 1.81918 9.43129 0.382567 0.615663 0.145732
9.31018 8.85688 0.16310 2.999357 0.812953 -1.217462
5.99803 5.89896 1.14294 -1.234725 -0.646101 0.060108
9.07090 8.84003 2.93957 2.534202 -0.576065 1.028987
6.84035 6.72398 3.77567 -1.099729 -1.124398 1.826571
9.28232 9.03145 5.49296 1.152537 -1.080159 0.912244
6.10278 6.04546 6.30092 0.555818 -0.504018 1.292352
8.98418 8.63303 8.06664 1.445989 0.320459 -0.077108
6.75902 6.49202 9.04175 -0.716815 -0.961720 0.311170
0.68531 1.01112 5.51268 -0.381787 -1.585890 -0.775715
2.82366 4.58664 1.45285 0.152788 0.008686 -0.749151
4.33090 2.80159 1.34803 0.974946 -0.033466 0.983239
2.16593 2.51220 0.10361 2.175918 0.380070 0.777795
0.73630 0.87061 2.85239 0.196335 0.405203 -0.850308
2.85722 4.54865 4.06100 -0.238926 1.356479 2.399980
4.48573 2.87904 4.16799 -0.001732 0.443926 -0.776510
2.37905 2.41487 2.78272 0.537897 1.293792 -0.990148
0.60629 0.88830 0.06646 -0.331996 -0.597694 1.227668
2.96868 4.65878 6.67704 -0.322055 0.144759 -0.278564
4.62140 2.96070 6.70931 -0.418142 0.228366 1.052330
2.35447 2.52467 5.42996 0.266046 0.420784 -0.637498
0.89085 1.22590 8.06886 -1.096561 1.130121 1.828348
2.85875 4.74145 9.55804 1.414255 -1.176885 -0.372379
4.63475 3.00539 9.46073 0.243950 -0.963317 -0.613213
2.48781 2.72057 8.09954 0.820487 0.590237 -0.139831
0.81835 5.24472 5.32151 0.673732 0.099029 0.107175
2.78021 0.26982 1.42209 -0.353358 0.843165 0.311419
5.12283 7.53088 1.37379 -0.920476 0.546790 -0.382021
2.70428 6.90120 0.21097 0.350902 -0.956263 -1.159128
0.98754 5.52564 2.81110 -0.145279 -0.246081 -0.974240
2.77154 0.31408 4.12768 0.189472 -0.279203 -0.447913
5.25041 7.69197 4.04303 -0.365647 0.311970 -0.675674
2.96698 6.88651 2.83001 -0.014954 -0.580206 -0.249913
0.76964 5.38080 0.10037 -0.364262 -0.775221 1.239969
2.86250 0.53955 6.70627 1.214772 -2.442249 1.509725
5.11283 7.62980 6.65831 -1.230093 0.897075 -0.086198
2.65526 6.79751 5.42675 0.991935 -0.500914 -0.325393
1.11419 5.43745 8.08746 -0.908825 0.066074 0.198816
2.73315 0.38303 9.41773 1.165749 -0.762696 -0.485385
5.21626 7.67827 9.31380 -1.655874 0.683085 -0.398958
2.83545 6.92175 8.04968 1.429251 1.561486 0.404671
5.17298 0.88147 5.35763 -0.117743 -1.015577 1.647481
7.40541 4.69613 1.25963 1.357042 0.154991 -0.175040
9.19865 3.32159 1.43715 -0.991829 0.544622 1.553343
6.70572 2.45490 0.21533 -0.380834 -0.416720 0.147767
5.28524 0.94650 2.76632 1.484222 0.545114 -1.082111
7.66088 4.99509 3.93239 1.182081 0.018525 0.849662
9.14607 3.36995 4.12084 0.728591 -2.090882 -1.792187
6.76512 2.82671 2.83827 -2.058757 -2.451186 -0.678420
5.07322 0.85400 10.63215 0.680434 0.917228 0.740873
7.49697 4.88342 6.58789 1.013237 -0.890744 -0.224185
9.25217 3.51149 6.77092 -0.396254 -0.117450 0.629155
6.61894 2.71635 5.42813 1.282667 0.301589 -0.331658
5.44396 0.99071 8.09149 -0.776215 -1.355193 -0.298800
7.70157 5.02559 9.22461 -0.301430 1.334222 0.830237
9.19607 3.53699 9.37634 1.083092 -1.158400 1.319854
6.94237 2.72551 8.07591 -1.364582 0.890375 0.186049
5.14164 5.20181 5.36845 -1.510004 -1.272491 -0.350861
7.80455 8.67957 0.73152 -3.067779 -1.244535 0.318370
0.97742 7.60807 1.55491 -1.893063 2.092442 -1.225572
6.90720 6.74953 10.61804 1.660867 1.047187 0.508658
6.04394 5.82182 2.73328 -1.377282 0.579056 -1.232337
7.48901 0.80374 4.28935 -0.195182 -0.746414 -1.402259
0.97418 7.70956 4.14561 -1.371209 0.776190 -0.243503
7.85052 7.61089 2.93774 0.116048 1.651411 -1.779908
5.04745 5.04590 0.13848 0.237855 0.144944 0.975900
7.52039 0.71377 6.75342 -1.344619 -0.000809 0.045337
9.44326 7.58861 6.59752 -0.880458 0.859942 -0.139208
7.14320 6.90443 5.36942 -0.097555 0.881050 -0.200687
5.90955 5.82291 7.90815 -0.117409 0.677097 -0.817434
7.62495 0.84388 9.30098 -0.359217 -0.127235 1.536162
9.62426 7.82768 9.55909 1.518213 -1.454602 0.961369
7.53911 7.75571 8.36345 -1.413173 0.687432 -0.917216
7.29182 8.02969 0.09021 -0.090993 -0.326613 0.813965
1.27338 4.47637 8.18190 0.252143 -0.083803 -0.116958
7.92806 0.94282 1.92481 -0.680590 0.311176 0.272019
1.41181 8.54137 7.78532 -0.852953 -0.728563 0.006168
4.65079 4.61620 2.81398 1.752736 1.010722 -0.527321
4.65564 4.82672 8.25163 0.723312 1.066703 0.086582
7.58260 8.24768 1.70053 0.118291 -0.592851 -0.276615
6.75019 8.65652 8.31205 0.560999 0.105662 -0.787624
-----------------------------------------------------------------------------------
total drift: -0.005938 -0.015958 0.004092
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.1751349819 eV
energy without entropy= -741.1868545532 energy(sigma->0) = -741.17904151
d Force =-0.1621246E+00[-0.119E+02, 0.116E+02] d Energy =-0.6431451E-01-0.978E-01
d Force =-0.4577146E+02[-0.137E+03, 0.459E+02] d Ewald =-0.2382607E+02-0.219E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 316742 1
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 2051 -------------------------------------------
RANDOM_SEED = 569612804 317384 1
--------------------------------------- Ionic step 2052 -------------------------------------------
RANDOM_SEED = 569612804 318026 1
--------------------------------------- Ionic step 2053 -------------------------------------------
RANDOM_SEED = 569612804 318668 1
--------------------------------------- Ionic step 2054 -------------------------------------------
RANDOM_SEED = 569612804 319310 1
--------------------------------------- Ionic step 2055 -------------------------------------------
RANDOM_SEED = 569612804 319952 1
--------------------------------------- Ionic step 2056 -------------------------------------------
RANDOM_SEED = 569612804 320594 1
--------------------------------------- Ionic step 2057 -------------------------------------------
RANDOM_SEED = 569612804 321236 1
--------------------------------------- Ionic step 2058 -------------------------------------------
RANDOM_SEED = 569612804 321878 1
--------------------------------------- Ionic step 2059 -------------------------------------------
RANDOM_SEED = 569612804 322520 1
--------------------------------------- Ionic step 2060 -------------------------------------------
RANDOM_SEED = 569612804 323162 1
--------------------------------------- Ionic step 2061 -------------------------------------------
RANDOM_SEED = 569612804 323804 1
--------------------------------------- Ionic step 2062 -------------------------------------------
RANDOM_SEED = 569612804 324446 1
--------------------------------------- Ionic step 2063 -------------------------------------------
RANDOM_SEED = 569612804 325088 1
--------------------------------------- Ionic step 2064 -------------------------------------------
RANDOM_SEED = 569612804 325730 1
--------------------------------------- Ionic step 2065 -------------------------------------------
RANDOM_SEED = 569612804 326372 1
--------------------------------------- Ionic step 2066 -------------------------------------------
RANDOM_SEED = 569612804 327014 1
--------------------------------------- Ionic step 2067 -------------------------------------------
--------------------------------------------
Iteration 2067( 1) number of electron 520.0000064 magnetization
--------------------------------------------
Iteration 2067( 2) number of electron 520.0000064 magnetization
--------------------------------------------
Iteration 2067( 3) number of electron 520.0000064 magnetization
--------------------------------------------
Iteration 2067( 4) number of electron 519.9999921 magnetization
--------------------------------------------
Iteration 2067( 5) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 2067( 6) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 2067( 7) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 2067( 8) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 2067( 9) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 2067( 10) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 2067( 11) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 2067( 12) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 2067( 13) number of electron 519.9999923 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 7.0204086 19.5613514 23.4100412 -3.6401411 7.1498509 -2.6985361
in kB 13.2863363 37.0204508 44.3042131 -6.8890774 13.5313097 -5.1070614
external PRESSURE = 31.5370001 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 5.74 kB
total pressure = 37.28 kB
Total+kin. 18.573 43.530 49.739 -5.870 14.480 -4.376
energy-cutoff : 400.00
volume of cell : 846.58
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78418 3.76405 0.12242 -0.174426 2.413557 0.709853
1.58752 1.62632 1.47876 -0.718619 0.428870 -1.494887
3.60198 3.74887 2.77655 1.148715 2.411547 1.086532
1.50893 1.76837 3.97698 0.718335 0.064301 5.433704
3.97493 3.98505 5.40676 -0.979697 0.446586 0.685663
1.62810 1.88090 6.76019 -0.814607 -1.314708 -1.509286
3.82563 3.74121 8.09859 -0.427935 1.457680 -1.049486
1.61192 1.78722 9.33626 -1.980540 0.481572 -0.659057
4.43234 8.59341 0.03510 0.289292 -0.544035 1.043718
1.87923 6.15389 1.48230 1.278336 -0.423676 -0.801165
4.14629 8.14892 2.76019 -0.046643 -1.128460 0.727536
2.00221 6.08858 4.08298 -0.634363 1.148458 0.581396
4.76008 8.85245 5.40169 -1.230225 -1.059914 -0.363768
1.87648 6.20403 6.64971 1.068820 0.786033 -1.512703
4.09540 8.19275 8.01752 -1.156149 -0.237788 -0.956637
1.97725 6.14298 9.47154 0.579400 0.596903 0.047889
8.71644 4.35289 0.12916 -0.000588 1.034675 1.453113
5.69713 1.88507 1.48294 0.298567 -1.170139 1.049028
8.05876 3.88729 2.72183 0.566869 1.610662 1.319468
6.01102 1.86343 4.10920 0.335460 0.022537 0.512222
8.73535 4.51785 5.35373 0.006806 -1.101148 -0.907867
6.01579 1.97006 6.71252 0.913011 -0.480741 -1.116859
8.06072 3.98414 7.96104 1.858123 -0.756588 -1.276363
6.05689 1.77528 9.46293 0.418086 -0.005053 -0.196579
9.25807 8.82450 0.11049 0.987522 0.839760 -0.398694
5.97015 5.83574 1.14925 0.908699 1.072043 -1.422473
9.20729 8.93504 2.89578 -0.948345 -1.008109 1.127373
6.82129 6.80313 3.79628 -0.342457 -0.691009 -0.513813
9.30430 9.00880 5.50136 1.068150 -1.377640 -0.860052
6.12369 6.06198 6.30005 0.956394 0.962210 -1.285229
8.96492 8.66419 8.03815 2.347097 -0.623676 -0.762602
6.84589 6.51639 8.95437 -0.434361 0.215045 2.605522
0.82415 0.77858 5.37241 -0.606420 1.123526 1.242501
2.82816 4.55379 1.39337 0.072661 0.327532 -0.359220
4.41863 2.92297 1.50869 0.613432 -2.387278 -1.601013
2.40487 2.37114 0.12456 -0.190322 0.515131 -0.075184
0.79207 0.85311 2.79561 -0.244406 0.146750 -0.285376
2.96974 4.64623 4.17007 -0.220784 -0.224840 -0.649986
4.50479 2.92059 4.15545 0.646562 -0.365660 -0.164014
2.40927 2.56960 2.75200 -2.065767 -2.406577 -0.151101
0.66291 0.84306 0.13605 -0.796143 -0.340632 0.120729
2.87680 4.63200 6.71732 1.753423 -0.056498 -0.792262
4.49702 2.84917 6.76670 1.609817 0.778894 -1.153544
2.35030 2.48604 5.35129 -0.250759 0.333591 -0.116669
0.65734 1.38198 8.01866 1.266520 -0.050945 -0.200877
2.93800 4.67095 9.39485 0.658210 -1.191141 1.320862
4.71636 2.93492 9.42846 -1.359416 0.065261 0.033112
2.52111 2.64203 8.01857 -0.263143 0.063576 2.172048
0.88852 5.33415 5.36512 1.235990 0.368275 -0.556094
2.67025 0.22204 1.51866 0.513699 1.239616 -1.453050
5.03779 7.59889 1.37085 0.135355 -0.451261 -0.768886
2.80137 6.84375 0.12410 -1.365124 -0.977249 0.651080
1.10100 5.55110 2.76900 -1.058573 -0.724914 0.954602
2.91549 0.36388 4.07499 -0.196006 -0.023081 -0.222832
5.29822 7.71218 3.97542 -0.265266 0.630781 1.063269
2.95811 6.87490 2.80689 1.317580 1.256402 -0.483880
0.81909 5.23434 0.19731 1.243029 1.314989 -0.732698
2.87313 0.48178 6.81725 0.423519 -0.703553 -0.703372
5.15252 7.72981 6.64377 -0.628945 -0.554416 -0.227187
2.82311 6.82687 5.41885 -0.893301 -0.209870 0.138669
1.18132 5.47088 8.01516 -2.835177 1.481897 1.648563
2.65514 0.42422 9.27827 2.044903 -1.915610 1.214885
5.00882 7.59786 9.35893 -0.103083 1.812485 -0.957894
2.85012 7.00573 8.07862 0.461021 -0.156251 -0.838661
5.28542 0.86154 5.48736 -0.335791 0.262042 -0.630570
7.47346 4.80902 1.17055 0.788443 -1.517983 1.785960
9.20968 3.39693 1.60846 0.724929 -0.810544 -1.786732
6.67147 2.37123 0.25277 0.375743 0.583023 0.209599
5.40757 0.90923 2.87024 0.016622 1.191415 -2.580031
7.83795 5.06355 4.00694 -0.927141 0.449548 -1.765279
9.15208 3.30996 4.10546 0.438043 -0.511520 0.309564
6.81438 2.82976 2.79275 -1.451301 -0.960096 -0.189216
4.91280 0.83575 0.11632 -0.791997 -0.539213 -0.345281
7.50179 4.87134 6.47376 0.270472 -0.031064 1.842982
9.30429 3.57595 6.77632 -0.764553 0.529137 -0.247576
6.68546 2.71018 5.34820 0.173877 0.717649 1.897347
5.49721 0.90987 8.02682 -0.391086 0.378035 0.609118
7.84539 5.14023 9.15345 0.001618 -0.170949 -0.539346
9.21726 3.39971 9.51069 -0.155958 0.415069 -0.442836
6.86764 2.88072 8.05301 -1.202303 -1.064019 0.163129
5.15770 5.22388 5.36230 -0.966271 -1.233866 0.265248
7.70327 8.69417 0.69868 -1.752876 -1.110145 0.267781
0.84214 7.68384 1.47162 1.098153 -0.207393 -0.519206
6.92738 6.73514 10.57436 -0.560872 0.878089 -0.761609
6.03713 5.89833 2.70597 0.363236 -0.133503 1.151906
7.51168 0.69243 4.29302 -0.243246 0.987143 -1.410602
0.92775 7.67728 4.12766 0.152891 -0.020166 -0.496988
7.81856 7.68483 2.90235 0.563634 1.195597 -1.859432
5.07523 4.92116 0.26116 -1.612129 -0.887527 -1.243050
7.52601 0.68737 6.71373 -0.898180 1.132862 1.437584
9.36669 7.58018 6.61924 1.697829 1.257033 -0.408758
7.16385 6.97966 5.36361 -0.757182 0.039512 0.791613
5.88507 5.93991 7.85432 0.370461 -0.521439 1.027718
7.62927 0.77695 9.30128 -0.456051 0.417903 1.155692
9.66323 7.66352 9.60084 -0.624525 0.371217 0.564016
7.51183 7.76626 8.19792 0.047069 0.190431 -0.167618
7.00662 8.17310 0.07703 1.612662 0.111343 1.534043
1.56025 4.63805 7.84956 0.797663 -3.304978 -0.108205
7.86908 1.03211 1.89971 0.041482 -0.612171 0.790743
1.44573 8.47730 7.99427 -1.246407 0.045061 -0.444325
4.70109 4.61028 2.66479 0.203903 0.721223 0.511746
4.73892 4.80167 8.14023 -0.078965 -0.502843 -0.167911
7.59317 8.18247 1.77801 -0.245559 -0.703016 -0.072268
6.82001 8.84840 7.92207 -0.797227 0.176497 0.469092
-----------------------------------------------------------------------------------
total drift: -0.009079 -0.003919 -0.039943
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.1420175136 eV
energy without entropy= -741.1538639424 energy(sigma->0) = -741.14596632
d Force =-0.1478488E-01[-0.114E+02, 0.113E+02] d Energy =-0.3311747E-01 0.183E-01
d Force = 0.1776790E+02[-0.544E+02, 0.899E+02] d Ewald =-0.6327129E+00 0.184E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 327656 1
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 2068 -------------------------------------------
RANDOM_SEED = 569612804 328298 1
--------------------------------------- Ionic step 2069 -------------------------------------------
RANDOM_SEED = 569612804 328940 1
--------------------------------------- Ionic step 2070 -------------------------------------------
RANDOM_SEED = 569612804 329582 1
--------------------------------------- Ionic step 2071 -------------------------------------------
RANDOM_SEED = 569612804 330224 1
--------------------------------------- Ionic step 2072 -------------------------------------------
RANDOM_SEED = 569612804 330866 1
--------------------------------------- Ionic step 2073 -------------------------------------------
RANDOM_SEED = 569612804 331508 1
--------------------------------------- Ionic step 2074 -------------------------------------------
RANDOM_SEED = 569612804 332150 1
--------------------------------------- Ionic step 2075 -------------------------------------------
RANDOM_SEED = 569612804 332792 1
--------------------------------------- Ionic step 2076 -------------------------------------------
RANDOM_SEED = 569612804 333434 1
--------------------------------------- Ionic step 2077 -------------------------------------------
--------------------------------------------
Iteration 2077( 1) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 2077( 2) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 2077( 3) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 2077( 4) number of electron 519.9999670 magnetization
--------------------------------------------
Iteration 2077( 5) number of electron 519.9999672 magnetization
--------------------------------------------
Iteration 2077( 6) number of electron 519.9999671 magnetization
--------------------------------------------
Iteration 2077( 7) number of electron 519.9999671 magnetization
--------------------------------------------
Iteration 2077( 8) number of electron 519.9999670 magnetization
--------------------------------------------
Iteration 2077( 9) number of electron 519.9999670 magnetization
--------------------------------------------
Iteration 2077( 10) number of electron 519.9999671 magnetization
--------------------------------------------
Iteration 2077( 11) number of electron 519.9999670 magnetization
--------------------------------------------
Iteration 2077( 12) number of electron 519.9999670 magnetization
--------------------------------------------
Iteration 2077( 13) number of electron 519.9999670 magnetization
--------------------------------------------
Iteration 2077( 14) number of electron 519.9999670 magnetization
--------------------------------------------
Iteration 2077( 15) number of electron 519.9999670 magnetization
--------------------------------------------
Iteration 2077( 16) number of electron 519.9999670 magnetization
--------------------------------------------
Iteration 2077( 17) number of electron 519.9999670 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 7.7677998 18.5403798 33.4063160 6.9474484 -2.7543617 3.6137986
in kB 14.6547641 34.9783591 63.0244975 13.1070857 -5.1963904 6.8178077
external PRESSURE = 37.5525402 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.54 kB
total pressure = 44.09 kB
Total+kin. 20.904 41.574 69.784 13.105 -4.392 7.467
energy-cutoff : 400.00
volume of cell : 849.24
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.75633 3.90318 0.16040 1.514165 -1.449497 -1.415299
1.57241 1.71452 1.44380 -0.356443 -0.720907 -0.409919
3.70677 3.70668 2.76773 0.798063 1.861043 0.526475
1.50304 1.78103 4.15005 0.901843 -1.127882 -2.554298
3.98801 4.05530 5.43897 -1.514620 -1.852495 -2.547325
1.58149 1.74779 6.71562 1.475450 1.537374 0.756752
3.82772 3.72661 8.02255 1.000623 0.421383 1.643690
1.53815 1.73664 9.33971 0.568443 0.992242 0.719006
4.40003 8.63847 0.06540 1.317665 0.057249 -0.848852
1.94607 6.17532 1.45506 -1.486104 -0.309287 1.589911
4.14922 8.16035 2.74988 -0.604970 0.252345 -0.946103
1.97941 6.17165 4.09397 1.007736 -0.046473 -0.089034
4.77673 8.87736 5.40095 -1.745824 -0.731933 -1.742951
1.95394 6.13953 6.63651 -0.361199 -0.084005 0.232628
4.00500 8.15089 7.95144 0.472893 0.166546 1.368229
1.97508 6.11573 9.40765 -1.196499 0.257551 0.619172
8.77739 4.38005 0.18517 0.420602 0.291126 -1.356652
5.76184 1.88085 1.56941 -0.353955 -0.130399 -2.158299
8.10717 3.91612 2.72149 0.988662 -0.885792 0.715545
6.12348 1.83557 4.14711 -1.215165 1.672151 0.493470
8.77653 4.53727 5.31051 -0.769021 -0.261986 -0.398807
6.09017 2.00744 6.67240 -0.580389 -1.098882 2.742701
8.11845 3.94462 7.88873 -0.381126 -1.226524 0.522755
6.07562 1.81693 9.56616 -1.477060 -0.633431 -1.764150
9.22796 8.90220 0.10011 -0.465831 -2.246927 0.427526
5.97274 5.80264 1.10627 0.002957 0.835489 2.799137
9.25434 8.98597 2.95714 1.232519 -2.119501 -2.463509
6.83784 6.91358 3.79721 -0.036689 0.072006 -1.709007
9.29734 9.02662 5.47415 0.127828 -1.600535 1.323885
6.06250 6.05430 6.25094 0.609817 -0.137876 3.052227
9.00564 8.62715 7.99514 -0.557715 0.238624 1.681264
6.91435 6.52530 8.95557 -0.854483 -1.284271 -0.224849
0.72764 0.80226 5.53052 0.903480 1.324663 -1.014087
2.92719 4.64493 1.43277 -0.780540 -0.232184 0.359803
4.40196 2.79965 1.37500 -0.491870 1.003058 1.614966
2.39182 2.41665 0.08463 -1.843459 -0.136407 0.232696
0.78273 0.86864 2.79471 -1.098214 0.378628 1.335892
3.03352 4.68468 4.12570 -0.537549 0.346916 -0.334354
4.53731 2.98653 4.09653 0.913722 -1.356198 1.085208
2.37417 2.49908 2.72489 0.215505 0.412984 1.444310
0.55487 0.79369 0.10229 1.647199 2.036530 0.786501
2.99231 4.67348 6.68819 -0.420571 0.218145 -0.163775
4.59881 2.97252 6.60709 0.221485 -1.505660 0.796038
2.39931 2.45899 5.35356 -0.745066 -0.301681 1.509426
0.67417 1.37090 8.00834 -0.005765 -0.356824 -0.895242
3.03437 4.67956 9.39415 -0.937377 0.472372 -0.413787
4.66057 2.92920 9.47142 -0.390651 0.937222 -1.048327
2.53740 2.63660 8.06038 -1.246920 -0.521066 -0.499096
1.00741 5.34535 5.35494 -1.147734 -0.641415 -0.246989
2.65055 0.31522 1.45576 1.322042 -1.094449 -0.036687
4.98034 7.55304 1.30210 -0.353587 0.264795 0.622882
2.65234 6.78699 0.09931 2.410707 0.756547 0.042466
1.08117 5.57473 2.83723 0.207198 -0.060950 -1.796029
2.85277 0.29476 4.06337 -0.410976 0.916880 1.315820
5.31305 7.83763 4.00365 0.989806 -0.989074 -0.000885
2.96514 6.95587 2.76877 0.685089 0.115462 0.500242
0.91365 5.25474 0.14583 -0.956302 -0.754856 0.355761
2.90896 0.43884 6.80223 -0.869543 0.364406 -0.579260
5.13066 7.73582 6.57431 -0.176345 -1.726236 0.269059
2.78383 6.92121 5.46714 0.490149 -0.629207 -1.367191
1.07130 5.38190 8.01777 0.984781 -0.294729 -0.422468
2.69179 0.37368 9.33467 -1.653351 0.300737 -0.814752
4.94238 7.69765 9.26780 1.064791 -0.059573 0.172427
2.79020 6.91472 8.03250 0.759449 0.697119 -0.887282
5.30723 0.83104 5.41140 0.532245 1.467037 0.508286
7.50776 4.68223 1.30580 0.034766 0.963423 -1.106174
0.30571 3.06259 1.42113 -0.567885 -0.732499 1.356380
6.66798 2.46773 0.30908 0.695986 0.007385 1.586639
5.41909 0.95912 2.84251 0.153504 -0.066187 0.387689
7.85747 5.03909 3.91604 0.358928 1.041903 1.292546
9.24672 3.30131 4.10411 -0.563766 0.311631 0.407668
6.79822 2.89088 2.94665 0.315287 -0.822194 -1.872907
4.83426 0.81815 0.10322 1.379144 -0.058097 0.130172
7.51751 4.86556 6.56144 0.562700 1.120460 -1.379119
9.30896 3.57486 6.65946 0.310774 -0.708635 0.929600
6.77015 2.79105 5.46180 0.109244 -0.711442 -2.364066
5.49627 1.03461 8.10019 -0.843944 -0.842609 -1.075138
7.96362 5.16246 9.01966 -1.292702 0.778619 1.643766
9.15891 3.37208 9.49212 0.239842 0.447903 -0.390787
6.81944 2.87304 8.03064 1.176346 0.682175 0.595240
5.14615 5.13678 5.32494 2.083825 2.444207 0.516981
7.64833 8.68988 0.74230 -0.417333 -1.674923 -1.201454
0.92118 7.70693 1.43860 -0.481654 0.741625 0.983163
6.88899 6.67290 10.56319 1.110269 0.905334 -0.780253
6.11549 6.00568 2.71471 -0.161242 0.132896 -1.159015
7.53733 0.76193 4.29412 0.619505 -0.137590 -0.083892
0.93816 7.67447 4.13164 -1.034007 1.889704 -0.118377
7.87856 7.80489 2.83344 -0.634087 -1.996891 3.332246
5.04231 5.00054 0.18398 -0.943903 -1.206238 -0.900006
7.47617 0.70956 6.73575 0.572569 -0.621131 0.244929
9.55794 7.69580 6.53366 -0.533802 0.466895 1.099233
7.16290 6.89168 5.36355 0.158141 0.933058 0.031797
5.83370 5.96959 7.91435 1.109733 0.331027 -1.498288
7.62061 0.81264 9.39986 -0.547655 0.131932 -1.449117
9.64257 7.67677 9.61955 -0.678408 -0.270969 -0.450457
7.55546 7.77847 8.24124 0.294284 0.630840 -0.975553
7.13074 7.92192 0.17569 0.985523 1.503868 1.164059
1.34628 4.41643 7.97350 -0.097639 0.505276 0.078771
7.63988 0.75045 2.06902 0.167736 1.752572 -0.628145
1.36949 8.49298 8.14783 0.335986 0.401561 -0.813757
4.86142 4.65770 2.59030 -0.910535 -0.771602 0.133606
4.83637 4.71388 7.94379 -0.423886 -0.688632 0.513216
7.56893 7.98712 1.87690 -0.040932 0.867211 -1.405327
6.68973 9.03119 8.01339 -0.381738 0.272550 0.238991
-----------------------------------------------------------------------------------
total drift: -0.017024 0.013932 0.031745
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.1220445977 eV
energy without entropy= -741.1465901863 energy(sigma->0) = -741.13022646
d Force =-0.1387878E+00[-0.124E+02, 0.121E+02] d Energy =-0.1997292E-01-0.119E+00
d Force =-0.4623687E+02[-0.127E+03, 0.346E+02] d Ewald =-0.8026481E+02 0.340E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 334076 1
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 2078 -------------------------------------------
RANDOM_SEED = 569612804 334718 1
--------------------------------------- Ionic step 2079 -------------------------------------------
RANDOM_SEED = 569612804 335360 1
--------------------------------------- Ionic step 2080 -------------------------------------------
RANDOM_SEED = 569612804 336002 1
--------------------------------------- Ionic step 2081 -------------------------------------------
RANDOM_SEED = 569612804 336644 1
--------------------------------------- Ionic step 2082 -------------------------------------------
RANDOM_SEED = 569612804 337286 1
--------------------------------------- Ionic step 2083 -------------------------------------------
RANDOM_SEED = 569612804 337928 1
--------------------------------------- Ionic step 2084 -------------------------------------------
RANDOM_SEED = 569612804 338570 1
--------------------------------------- Ionic step 2085 -------------------------------------------
RANDOM_SEED = 569612804 339212 1
--------------------------------------- Ionic step 2086 -------------------------------------------
RANDOM_SEED = 569612804 339854 1
--------------------------------------- Ionic step 2087 -------------------------------------------
--------------------------------------------
Iteration 2087( 1) number of electron 519.9999670 magnetization
--------------------------------------------
Iteration 2087( 2) number of electron 519.9999670 magnetization
--------------------------------------------
Iteration 2087( 3) number of electron 519.9999670 magnetization
--------------------------------------------
Iteration 2087( 4) number of electron 520.0000230 magnetization
--------------------------------------------
Iteration 2087( 5) number of electron 520.0000230 magnetization
--------------------------------------------
Iteration 2087( 6) number of electron 520.0000230 magnetization
--------------------------------------------
Iteration 2087( 7) number of electron 520.0000231 magnetization
--------------------------------------------
Iteration 2087( 8) number of electron 520.0000230 magnetization
--------------------------------------------
Iteration 2087( 9) number of electron 520.0000231 magnetization
--------------------------------------------
Iteration 2087( 10) number of electron 520.0000230 magnetization
--------------------------------------------
Iteration 2087( 11) number of electron 520.0000230 magnetization
--------------------------------------------
Iteration 2087( 12) number of electron 520.0000231 magnetization
--------------------------------------------
Iteration 2087( 13) number of electron 520.0000230 magnetization
--------------------------------------------
Iteration 2087( 14) number of electron 520.0000230 magnetization
--------------------------------------------
Iteration 2087( 15) number of electron 520.0000231 magnetization
--------------------------------------------
Iteration 2087( 16) number of electron 520.0000231 magnetization
--------------------------------------------
Iteration 2087( 17) number of electron 520.0000231 magnetization
--------------------------------------------
Iteration 2087( 18) number of electron 520.0000231 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -0.7120147 10.2681034 35.7509112 -0.1135025 4.7737339 -3.9155569
in kB -1.3387349 19.3061584 67.2191086 -0.2134082 8.9756072 -7.3620569
external PRESSURE = 28.3955107 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.88 kB
total pressure = 36.28 kB
Total+kin. 6.255 26.807 75.768 -0.152 10.339 -8.686
energy-cutoff : 400.00
volume of cell : 852.13
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.80176 3.95097 0.13432 -1.589505 -1.362946 -0.264605
1.48825 1.72281 1.38009 0.559045 0.500035 2.673994
3.78833 3.73110 2.75003 -2.183774 0.851201 1.387026
1.56109 1.75242 4.10392 0.474620 0.657328 0.290604
3.92851 4.02663 5.35903 2.296202 0.000327 -0.126574
1.62857 1.75708 6.70144 0.081211 1.851224 -0.918584
3.88985 3.77054 8.07086 0.266866 0.322794 -1.326276
1.55529 1.75837 9.26609 -0.881596 1.927749 0.353966
4.47227 8.64007 0.02544 0.016334 -0.314363 -0.075858
1.97727 6.17338 1.47533 0.190040 -0.366456 -1.044206
4.18138 8.16799 2.69780 -1.415374 0.552448 -0.657770
1.97306 6.23233 4.06376 -0.791440 -1.183307 -0.985295
4.73091 8.86652 5.37786 0.427961 0.232350 -0.824871
2.00724 6.06879 6.58438 -0.968325 0.973213 -0.836984
4.00331 8.17358 7.97096 -0.091245 0.652927 -1.101004
1.94338 6.15305 9.34998 0.726339 0.806356 2.036472
8.81024 4.37439 0.09557 -1.579644 0.077508 0.378815
5.79726 1.83891 1.48000 -0.878795 1.449887 -0.986635
8.14448 3.94847 2.78240 0.692886 -0.955300 -1.056396
6.09627 1.88391 4.10987 0.130173 0.686847 -0.001199
8.76997 4.53468 5.24229 0.544933 0.247912 1.412576
6.19474 1.91699 6.64643 -1.498030 0.727008 0.829681
8.18537 3.86624 7.77217 -1.146883 1.350168 3.183765
6.01809 1.74622 9.47860 0.979498 1.830203 0.474299
9.34247 8.88947 0.13766 -0.662827 0.971872 -1.108405
6.02690 5.77328 1.16806 -0.368074 -0.361369 -4.197157
9.22631 8.95221 2.86179 0.756176 2.267563 0.163086
6.82035 7.01247 3.70051 -0.523661 -1.304140 2.892360
9.31759 9.02606 5.49291 0.647480 -0.322766 -0.951795
6.16216 6.10035 6.29480 0.034593 -0.810555 -2.536101
9.05025 8.64069 8.08415 -0.917324 -0.482685 -1.318121
6.93044 6.51312 8.90010 0.815449 -0.754429 1.045285
0.67626 0.91572 5.45616 0.840681 -0.140875 0.263461
2.90571 4.68794 1.44267 1.072319 -1.152103 -0.584787
4.33833 2.79894 1.42519 1.358891 -0.208000 -0.837393
2.19394 2.48652 0.04724 1.402475 0.813031 0.648766
0.70547 0.99035 2.87241 0.023320 -1.312583 -1.943732
3.04045 4.77394 4.09321 0.496951 -1.105514 -0.589833
4.53487 2.95061 4.13666 0.611266 -0.106379 -1.058333
2.39146 2.55262 2.77242 -0.533246 -0.594882 -0.104273
0.62009 0.92831 0.09097 -1.865062 -2.357723 0.958822
3.06341 4.69139 6.65133 -0.668600 0.255070 0.674945
4.71098 3.01646 6.57718 -0.835389 -0.461035 2.497790
2.41446 2.49162 5.41126 -0.179813 0.194287 -0.643429
0.68965 1.34382 7.92517 -0.235097 -0.814485 1.172914
2.95529 4.79657 9.40397 0.768591 -1.661606 -0.407169
4.55150 2.92215 9.42940 0.349908 -0.465666 0.336634
2.42694 2.74894 8.04384 0.807728 -0.487938 -0.296866
0.95464 5.34382 5.30017 0.669406 0.367305 0.218152
2.82202 0.28439 1.47640 -1.252476 1.316003 -0.071934
5.01777 7.54524 1.26780 0.199753 -0.179751 0.527365
2.79013 6.87035 0.08510 -1.362934 -0.706268 -0.057774
1.10998 5.52377 2.74360 -0.238674 1.315117 0.240683
2.83168 0.31185 4.15194 -0.347968 0.057133 -0.948481
5.30733 7.86759 3.93390 0.957583 -0.402956 0.106902
2.92170 7.00006 2.73599 1.522758 0.757559 0.535318
0.92387 5.21657 0.11214 -0.311005 1.190741 0.164668
2.84825 0.45490 6.70778 0.554019 -1.280440 1.706912
5.08562 7.65350 6.53179 -0.604206 1.124782 -0.057100
2.78596 6.86933 5.36603 0.459750 0.391298 -0.006772
1.04330 5.40267 7.93472 1.002571 1.353103 0.324341
2.56646 0.37013 9.36122 1.433966 -1.262275 -1.124895
5.01924 7.78549 9.21320 0.486998 0.169647 -0.040070
2.89693 6.90769 7.91512 -0.838738 0.180714 0.673550
5.28194 0.93199 5.39356 -1.026386 -1.516316 0.487578
7.50624 4.76482 1.22473 1.256817 -0.311328 0.501017
9.23544 3.32672 1.52600 -0.499106 1.089725 -0.275154
6.73354 2.44129 0.28962 -0.981661 -0.833106 -1.333473
5.43613 1.02595 2.80535 -0.277257 -1.591741 0.191005
7.91671 5.12685 3.92420 -0.732174 0.105872 -0.953581
9.27425 3.36532 4.19886 -0.148719 -1.006740 -2.153056
6.87183 2.84444 2.81345 -0.388362 -0.021208 -0.022904
4.92541 0.80930 0.03020 0.408883 -0.301756 0.849690
7.65994 4.93751 6.45703 -0.882705 0.156162 1.174348
9.31504 3.48724 6.65239 0.693902 0.393630 -0.608575
6.81024 2.71030 5.35636 0.684583 0.727401 0.296063
5.41559 1.02253 8.05240 0.311505 -1.946539 -0.816002
7.92417 5.15116 9.04192 -0.466887 -0.230552 -0.176177
9.11249 3.37748 9.40448 1.080976 -0.599442 -0.678032
6.88556 2.85125 8.03819 -0.191298 -0.530438 -0.579192
5.26444 5.15596 5.33909 -0.480417 0.452674 0.341499
7.74535 8.70802 0.71691 -0.810423 -2.447635 0.067751
0.92241 7.78687 1.44288 0.919240 -0.755337 0.421829
6.87482 6.70920 10.50227 0.292501 0.833825 0.317482
6.13316 6.04996 2.67371 -0.302438 -0.185171 1.512580
7.57799 0.75324 4.26146 -0.961707 -0.096978 -0.810195
0.90310 7.79593 4.06777 1.477438 -1.490358 0.946750
7.96661 7.71752 2.86766 -0.114580 0.792635 -1.143603
5.07874 4.91348 0.16222 1.969134 1.710240 0.897022
7.45954 0.63865 6.72694 0.303721 0.270910 0.872453
9.60596 7.70737 6.53856 0.147724 0.572451 0.606721
7.19316 6.94393 5.28105 -0.612874 1.313000 0.062983
5.90107 5.98151 7.84761 0.155132 -0.268784 0.383957
7.64791 0.73129 9.34285 -0.423402 0.633857 0.076724
9.70454 7.71099 9.54140 -0.450988 -0.474981 1.020504
7.60946 7.73766 8.11765 -0.395751 0.371157 0.123903
7.32013 7.83714 0.24460 -0.098659 0.706505 0.287579
1.36642 4.49549 8.02570 0.247830 -1.395480 -0.039307
7.76144 0.92186 1.83912 0.961189 0.072059 1.504275
1.40250 8.53418 8.06571 0.711085 0.319231 -0.509700
4.83310 4.68116 2.60759 0.517026 0.097308 0.005544
4.87508 4.77994 8.25597 -0.771078 -0.798202 -0.355908
7.72062 8.16733 1.87516 -0.718104 -0.128881 -1.420301
6.61975 8.99854 8.01240 -0.295716 0.806684 -0.135632
-----------------------------------------------------------------------------------
total drift: -0.002965 -0.001731 0.020935
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.6349615622 eV
energy without entropy= -741.6597251862 energy(sigma->0) = -741.64321610
d Force = 0.5920735E+00[-0.995E+01, 0.111E+02] d Energy = 0.5129170E+00 0.792E-01
d Force =-0.1082621E+02[-0.729E+02, 0.513E+02] d Ewald =-0.4579812E+02 0.350E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 340496 1
maximum distance moved by ions : 0.16E-01
--------------------------------------- Ionic step 2088 -------------------------------------------
RANDOM_SEED = 569612804 341138 1
--------------------------------------- Ionic step 2089 -------------------------------------------
RANDOM_SEED = 569612804 341780 1
--------------------------------------- Ionic step 2090 -------------------------------------------
RANDOM_SEED = 569612804 342422 1
--------------------------------------- Ionic step 2091 -------------------------------------------
RANDOM_SEED = 569612804 343064 1
--------------------------------------- Ionic step 2092 -------------------------------------------
RANDOM_SEED = 569612804 343706 1
--------------------------------------- Ionic step 2093 -------------------------------------------
RANDOM_SEED = 569612804 344348 1
--------------------------------------- Ionic step 2094 -------------------------------------------
RANDOM_SEED = 569612804 344990 1
--------------------------------------- Ionic step 2095 -------------------------------------------
RANDOM_SEED = 569612804 345632 1
--------------------------------------- Ionic step 2096 -------------------------------------------
RANDOM_SEED = 569612804 346274 1
--------------------------------------- Ionic step 2097 -------------------------------------------
--------------------------------------------
Iteration 2097( 1) number of electron 520.0000231 magnetization
--------------------------------------------
Iteration 2097( 2) number of electron 520.0000231 magnetization
--------------------------------------------
Iteration 2097( 3) number of electron 520.0000231 magnetization
--------------------------------------------
Iteration 2097( 4) number of electron 519.9999718 magnetization
--------------------------------------------
Iteration 2097( 5) number of electron 519.9999722 magnetization
--------------------------------------------
Iteration 2097( 6) number of electron 519.9999725 magnetization
--------------------------------------------
Iteration 2097( 7) number of electron 519.9999724 magnetization
--------------------------------------------
Iteration 2097( 8) number of electron 519.9999723 magnetization
--------------------------------------------
Iteration 2097( 9) number of electron 519.9999724 magnetization
--------------------------------------------
Iteration 2097( 10) number of electron 519.9999724 magnetization
--------------------------------------------
Iteration 2097( 11) number of electron 519.9999724 magnetization
--------------------------------------------
Iteration 2097( 12) number of electron 519.9999724 magnetization
--------------------------------------------
Iteration 2097( 13) number of electron 519.9999724 magnetization
--------------------------------------------
Iteration 2097( 14) number of electron 519.9999724 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -16.0983357 -6.0238873 30.3693932 -8.4561963 5.5291933 -2.6823759
in kB -30.1738766 -11.2908586 56.9227987 -15.8498510 10.3636301 -5.0277048
external PRESSURE = 5.1526879 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.34 kB
total pressure = 11.49 kB
Total+kin. -23.932 -4.932 63.344 -16.762 9.479 -5.166
energy-cutoff : 400.00
volume of cell : 854.79
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.75699 3.90744 0.07498 0.619952 -1.318779 1.687163
1.49315 1.70169 1.45383 2.071610 0.873261 -1.770893
3.75738 3.80929 2.75860 -0.398734 -1.202907 -0.530495
1.58020 1.72192 4.04450 0.403105 0.272019 0.930059
4.04765 4.01126 5.40448 0.721403 1.030914 0.022777
1.68777 1.85755 6.68386 -1.286817 -0.343568 0.120291
3.94200 3.83903 8.07690 -0.176626 1.534628 -0.038149
1.51143 1.84138 9.19633 1.343122 0.126044 3.145400
4.64735 8.72849 10.50034 -1.183776 0.525598 0.322479
2.07042 6.19344 1.41500 -0.391181 0.390240 0.028354
4.20305 8.21572 2.64814 -0.262296 1.456316 -0.981635
1.97766 6.18429 3.96650 1.673376 1.194807 2.072540
4.71969 8.88941 5.28651 0.268780 -0.244363 1.393779
2.01455 6.13606 6.49297 0.463029 0.939507 1.980887
4.02222 8.23512 7.88721 0.393800 -0.603442 0.904614
1.91974 6.22111 9.40422 2.393150 0.272224 -0.418989
8.73468 4.43465 0.13199 1.165505 0.150460 -1.731592
5.79963 1.90682 1.39140 -1.613477 -0.506532 1.663978
8.21915 3.97183 2.77653 -1.677719 0.124640 -0.355822
6.06430 2.00310 4.03623 0.835499 -1.271674 0.578369
8.77915 4.53750 5.25075 -0.067755 -0.184265 1.284702
6.12893 1.88374 6.62478 0.089788 0.092182 0.854505
8.18228 3.89057 7.86783 -0.259886 0.393881 0.103740
6.03882 1.82025 9.45261 -0.093423 -1.531783 -2.980083
9.42974 8.93706 0.14924 -1.857747 -1.067197 -1.478820
6.06207 5.82568 1.10499 -0.038329 0.670444 -0.462096
9.25370 8.97838 2.84764 -0.010435 -1.132919 0.880661
6.80892 7.04833 3.71718 0.746989 -1.646275 -0.477457
9.34444 9.08610 5.41810 0.473070 -0.075213 1.118554
6.21219 6.14741 6.24660 -0.009539 -0.219981 0.887702
9.14956 8.67634 8.05000 -1.740336 0.085108 -0.217961
6.97841 6.58220 8.94664 -0.526010 -0.270073 -1.795209
0.72849 0.98771 5.44043 -0.397129 -0.995583 -0.539834
2.93422 4.64097 1.41887 -0.600967 0.793539 -0.001603
4.39205 2.79565 1.35491 -0.037618 0.682975 0.368882
2.25297 2.58172 0.14780 -1.204645 -1.532621 -1.503377
0.73565 0.89300 2.69745 0.378135 0.563292 2.436451
3.17596 4.76538 4.04523 -1.187151 0.039012 0.028398
4.63580 2.98150 4.15946 -0.144004 0.140725 -0.802251
2.42991 2.54048 2.77085 -1.145565 -0.307346 0.000641
0.62854 0.80462 0.12047 0.949090 2.730424 0.174940
3.06931 4.71199 6.60907 0.086625 0.139579 0.382105
4.61402 2.97173 6.79802 1.382081 -0.575432 -2.577568
2.39617 2.55980 5.32393 0.243203 0.075570 0.019990
0.70603 1.26911 7.93967 0.049458 0.268832 -1.866560
3.03321 4.75479 9.35928 -0.977278 -0.272065 0.169765
4.54024 2.89464 9.42811 0.790116 -0.116288 -0.868135
2.44020 2.73428 7.98046 0.868551 0.163127 0.953311
0.99058 5.34838 5.28839 0.099887 -0.025761 -0.739248
2.87580 0.38026 1.46224 -0.399964 -0.616598 -0.343880
5.08302 7.58361 1.25160 -0.680816 0.191563 0.421374
2.82731 6.84604 0.06095 -0.094024 -0.471849 0.283420
1.11008 5.67304 2.68166 -0.124322 -0.722866 -0.165352
2.85365 0.37575 4.11269 -0.458382 -0.387303 -1.156166
5.32063 7.86431 3.90841 -0.394804 0.572593 -0.022853
2.99227 7.10693 2.77620 0.420755 -1.635234 -1.043944
0.91614 5.32619 0.07517 -1.208228 -1.742954 1.259723
2.88828 0.41943 6.74653 -1.079396 1.514800 -0.579480
5.03024 7.72199 6.49504 0.889665 -1.208505 -0.293429
2.85709 6.89107 5.29052 -0.528126 -0.810442 -0.311542
1.19329 5.50612 8.02992 -0.900243 -2.809676 -0.769876
2.59550 0.24929 9.30739 0.334289 1.533482 0.175908
5.15236 7.87731 9.14241 0.264260 -0.860310 -0.696605
2.93546 6.93012 7.93283 -0.090338 0.492826 -0.066355
5.19445 0.93197 5.42252 0.574254 0.266277 -0.419610
7.56062 4.78917 1.27599 -0.725797 1.464443 -0.852592
9.17740 3.41687 1.49623 2.266391 -1.341862 -0.605647
6.74777 2.43446 0.16592 0.339144 0.893395 1.360700
5.38943 1.00986 2.76001 1.169947 0.847412 -0.466782
7.90903 5.20470 3.92025 0.889429 -1.344433 0.210866
9.21439 3.32356 4.03275 0.454236 0.463794 0.741777
6.91481 2.86130 2.74727 -0.772556 -0.191856 0.170262
4.97345 0.81656 0.04314 1.331378 0.220424 0.257142
7.68312 4.96082 6.53060 0.012784 0.427883 -0.820963
9.36100 3.55326 6.69448 0.289603 0.090333 -0.907482
6.91578 2.68497 5.37005 -1.889779 0.339733 0.259103
5.40291 0.93641 7.98166 0.837660 0.367349 0.038280
7.83584 5.06251 9.08684 0.086508 1.273166 1.739305
9.20842 3.41746 9.32365 0.556857 0.336622 1.394585
6.95069 2.78667 7.99275 -1.121742 -0.227987 0.199196
5.37605 5.14554 5.30081 -1.051419 -0.200758 0.718294
7.82069 8.68569 0.69443 1.528806 1.629213 1.132364
1.09217 7.83215 1.44014 -1.155896 -0.318621 0.591506
6.92039 6.89192 10.51490 0.011012 -2.475572 0.186979
6.15676 5.97371 2.68476 -0.799331 0.833177 0.535828
7.48643 0.73589 4.28281 1.558737 -1.524039 -1.530492
1.08809 7.83960 4.07094 -2.109992 0.630602 -0.041511
7.92325 7.71032 2.74300 0.786797 0.386246 1.240503
5.10072 4.91127 0.22588 0.796967 0.882856 -0.397636
7.48152 0.60955 6.73592 1.011473 0.288567 -0.202169
9.69662 7.77632 6.58179 0.364906 0.399626 -1.375669
7.16167 7.13825 5.31294 0.087951 -0.134618 -0.430576
6.01956 5.95254 7.84057 -0.108312 0.882806 -0.617862
7.58610 0.71867 9.34407 1.018333 -0.249971 -0.501186
9.71061 7.71757 9.62689 -1.279784 0.651876 -0.014285
7.63778 7.72055 8.00566 1.285051 0.285645 1.032920
7.37995 8.06055 0.12979 -1.376244 -1.077506 -1.660206
1.40796 4.50132 8.22635 -0.373478 1.573206 -0.932030
7.72720 0.85843 2.02400 0.122614 0.803049 -0.445569
1.55421 8.44638 8.18901 -0.634795 0.413273 -0.455452
4.86495 4.57134 2.42335 1.015807 0.601883 0.683678
4.94213 4.91182 8.25598 -1.467550 -1.869706 -0.354661
7.79748 8.04400 1.56278 -0.361862 0.304578 0.709935
6.71424 9.03256 7.80061 -0.363165 0.078839 0.767763
-----------------------------------------------------------------------------------
total drift: -0.023848 0.004150 0.006806
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.1938094271 eV
energy without entropy= -741.2184076440 energy(sigma->0) = -741.20200883
d Force =-0.3880248E+00[-0.113E+02, 0.105E+02] d Energy =-0.4411521E+00 0.531E-01
d Force = 0.6024505E+02[-0.255E+02, 0.146E+03] d Ewald = 0.2727497E+02 0.330E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 346916 1
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 2098 -------------------------------------------
RANDOM_SEED = 569612804 347558 1
--------------------------------------- Ionic step 2099 -------------------------------------------
RANDOM_SEED = 569612804 348200 1
--------------------------------------- Ionic step 2100 -------------------------------------------
RANDOM_SEED = 569612804 348842 1
--------------------------------------- Ionic step 2101 -------------------------------------------
RANDOM_SEED = 569612804 349484 1
--------------------------------------- Ionic step 2102 -------------------------------------------
RANDOM_SEED = 569612804 350126 1
--------------------------------------- Ionic step 2103 -------------------------------------------
RANDOM_SEED = 569612804 350768 1
--------------------------------------- Ionic step 2104 -------------------------------------------
RANDOM_SEED = 569612804 351410 1
--------------------------------------- Ionic step 2105 -------------------------------------------
RANDOM_SEED = 569612804 352052 1
--------------------------------------- Ionic step 2106 -------------------------------------------
RANDOM_SEED = 569612804 352694 1
--------------------------------------- Ionic step 2107 -------------------------------------------
--------------------------------------------
Iteration 2107( 1) number of electron 519.9999724 magnetization
--------------------------------------------
Iteration 2107( 2) number of electron 519.9999724 magnetization
--------------------------------------------
Iteration 2107( 3) number of electron 519.9999724 magnetization
--------------------------------------------
Iteration 2107( 4) number of electron 519.9999897 magnetization
--------------------------------------------
Iteration 2107( 5) number of electron 519.9999898 magnetization
--------------------------------------------
Iteration 2107( 6) number of electron 519.9999896 magnetization
--------------------------------------------
Iteration 2107( 7) number of electron 519.9999896 magnetization
--------------------------------------------
Iteration 2107( 8) number of electron 519.9999896 magnetization
--------------------------------------------
Iteration 2107( 9) number of electron 519.9999896 magnetization
--------------------------------------------
Iteration 2107( 10) number of electron 519.9999896 magnetization
--------------------------------------------
Iteration 2107( 11) number of electron 519.9999896 magnetization
--------------------------------------------
Iteration 2107( 12) number of electron 519.9999896 magnetization
--------------------------------------------
Iteration 2107( 13) number of electron 519.9999896 magnetization
--------------------------------------------
Iteration 2107( 14) number of electron 519.9999896 magnetization
--------------------------------------------
Iteration 2107( 15) number of electron 519.9999896 magnetization
--------------------------------------------
Iteration 2107( 16) number of electron 519.9999896 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -14.5616034 -8.6171509 22.4704650 4.0509352 1.2942046 1.0942355
in kB -27.2094179 -16.1017750 41.9877027 7.5694678 2.4183156 2.0446588
external PRESSURE = -0.4411634 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.24 kB
total pressure = 5.80 kB
Total+kin. -21.150 -9.767 48.325 8.013 2.347 2.426
energy-cutoff : 400.00
volume of cell : 857.43
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.77296 3.81171 0.08793 0.080453 1.658312 -0.223533
1.65676 1.77972 1.43960 -2.071459 -0.155542 0.534483
3.72260 3.86982 2.72057 -0.944743 -0.455117 1.113654
1.65991 1.67005 4.10427 -0.864952 1.195727 -1.696670
4.12160 4.11256 5.39274 -1.261369 -1.202953 -0.767389
1.70510 1.88925 6.66599 -0.282138 0.114230 0.636766
3.85917 3.86047 8.02371 0.633918 0.043200 -0.223824
1.50135 1.88520 9.29962 -0.029316 -0.581775 -1.924612
4.63756 8.80879 10.51826 0.943329 -0.701619 -0.446216
2.06691 6.22347 1.44165 -0.599236 0.506677 -0.258731
4.16737 8.35558 2.66096 -0.328437 -2.322507 -1.130886
2.01355 6.16323 4.00641 0.469698 1.167284 0.368846
4.74244 8.85564 5.26628 0.257175 -0.274571 0.566384
2.00171 6.23854 6.55379 -0.024331 -0.578935 -0.516467
4.05065 8.29339 7.89407 1.395082 -0.412645 0.353851
1.97772 6.31936 9.37428 -0.136954 -1.987354 0.306826
8.81148 4.51890 0.11750 -1.358350 -0.679845 1.673709
5.73527 1.91303 1.39622 0.897919 1.246145 -1.890795
8.18053 3.96721 2.73857 0.859363 0.627308 -0.547374
6.06839 2.01025 4.04281 0.175004 -0.499169 -0.521912
8.79180 4.54446 5.29666 1.258740 0.446592 -0.184982
6.16825 1.82126 6.61555 -0.767435 0.971830 -0.065320
8.18745 3.92036 7.95902 0.187808 0.801687 -0.912279
6.07875 1.85522 9.37470 1.182708 0.771924 1.460979
9.42840 8.98907 0.15309 -0.772864 -0.048178 -0.358158
5.97784 5.89881 1.05362 1.178425 0.503825 2.708096
9.27553 8.96235 2.92189 0.454122 0.730314 -1.123725
6.90057 6.94421 3.70927 0.509664 -0.512680 0.188086
9.46707 9.12071 5.44666 -1.233232 -0.541827 -0.618757
6.20172 6.13528 6.23725 1.775288 1.503971 0.952110
9.09645 8.72439 8.01993 -0.064813 0.213807 0.339203
6.99520 6.60981 8.94405 -0.765598 0.248317 -0.677809
0.82322 0.85196 5.45130 0.752769 1.624193 -0.567536
2.85302 4.68778 1.40979 1.187766 -0.978922 -0.550351
4.37336 2.88702 1.40891 0.675908 -0.450262 -1.275995
2.27171 2.61690 0.03735 0.695723 -1.082382 0.841575
0.89589 0.90563 2.82175 -0.677628 0.283801 -0.550071
3.14564 4.83299 4.08246 -0.087958 -1.986607 -0.335357
4.63862 3.02459 4.05992 -0.549285 0.206694 0.559656
2.48527 2.56346 2.67864 -0.396902 0.167414 2.116706
0.65937 0.96490 0.11175 -0.530982 -1.069999 0.060017
3.00310 4.70875 6.70532 1.101828 -0.252920 -1.075132
4.65784 2.97202 6.59899 -0.235895 0.651318 1.402073
2.36891 2.56641 5.29986 0.840639 0.261451 0.216221
0.72594 1.32800 7.82966 0.321947 0.590320 3.415683
3.00202 4.70971 9.39181 -0.934033 0.522973 -0.662525
4.58040 2.88600 9.30835 0.907172 -0.150378 1.233811
2.55728 2.63232 8.05135 -0.717063 0.610626 -0.698363
1.05016 5.36613 5.24599 -0.842754 -0.083597 0.874119
2.76537 0.31154 1.37579 0.245800 1.123837 -0.205683
5.04806 7.67919 1.25449 0.383100 -0.329884 -0.026362
2.87349 6.82676 0.05087 -0.606920 0.509928 0.489765
1.08992 5.71739 2.66920 0.193397 -0.493840 1.541981
2.90883 0.40362 3.97784 0.025628 -0.042475 1.417757
5.29338 7.89858 3.87060 0.997813 -0.005334 0.644775
3.07930 6.99032 2.73543 0.432346 0.959123 -0.374002
0.80321 5.40937 0.15843 2.224154 0.397579 -0.275241
2.90841 0.49551 6.68452 0.266052 -1.296703 0.392704
5.09602 7.71701 6.50357 -0.614043 0.244946 -0.110381
2.93516 6.82442 5.32182 -0.268623 0.621257 -0.153746
1.08937 5.50310 7.99132 0.997915 -0.745914 -0.266663
2.74565 0.35729 9.32529 -0.378109 -0.244506 -0.991702
5.24152 7.80048 9.15273 -1.442813 1.640485 0.075212
2.96612 6.94649 7.91242 -0.583592 1.109246 0.986505
5.15466 0.90675 5.41662 1.837887 0.401080 -0.499840
7.59094 4.82642 1.26121 0.130169 0.113221 0.427463
9.30863 3.38535 1.48514 -0.117288 0.441060 0.003490
6.71920 2.56967 0.20534 -0.924546 -1.388270 -0.376083
5.42641 1.06904 2.69401 0.346270 -1.138176 2.140293
7.91517 5.18080 3.98823 -1.311128 1.044676 -1.150094
9.23427 3.45214 4.04303 0.929023 -1.785586 0.432849
6.89280 2.93896 2.78319 -1.155892 -1.052802 0.192528
5.06445 0.83313 0.09238 -0.501388 0.242609 -0.295022
7.71710 5.00080 6.54735 -0.494589 0.018893 0.024184
0.37253 3.24896 6.61945 -0.567216 0.246401 0.764691
6.79720 2.72584 5.36686 0.158210 -0.477766 0.217390
5.51940 0.94649 8.06221 -0.278593 -1.841915 -2.148560
7.86348 5.16971 9.17302 0.363642 -1.060073 -0.724667
9.18017 3.46512 9.44419 0.882336 -0.950150 -1.930524
6.92421 2.82249 7.97790 -0.205565 0.070760 0.458823
5.35118 5.16678 5.32074 0.203015 0.877935 0.175346
7.84476 8.72594 0.69130 -0.171428 0.621927 1.377666
1.04941 7.86469 1.51441 0.116602 0.562194 -1.163410
6.93130 6.71727 0.00784 -0.083118 1.018778 -0.035733
6.08256 6.01093 2.68657 0.074544 0.324573 -1.151021
7.58707 0.67329 4.24063 -0.420947 0.747529 0.936901
1.06423 7.85657 4.14177 0.262550 -1.004579 -1.325994
7.99497 7.75712 2.79100 -1.015680 -0.319653 0.649242
5.11313 4.95287 0.19238 -1.477674 -1.077797 -0.945601
7.58056 0.66102 6.71346 -0.147942 -0.008015 -0.067773
0.76395 7.49603 6.42252 -0.616129 -0.327660 1.248606
7.19254 7.19493 5.32154 -0.969751 -1.243034 -0.194306
6.02871 6.03670 7.83070 -0.129750 -0.460589 -0.582961
7.65832 0.72406 9.28115 0.249044 1.164332 0.897585
9.65439 7.74153 9.65594 1.291058 0.767083 -1.022324
7.77842 7.72360 8.06336 -1.111346 -0.255511 0.109061
7.29329 7.97657 0.30163 0.081857 -0.307282 -0.968761
1.39741 4.51571 7.96573 -0.370511 1.630296 0.047056
7.88229 1.08879 2.14368 0.263819 -0.928681 -0.739297
1.46227 8.55121 8.01733 0.347128 0.004554 0.562230
4.81953 4.68106 2.62221 1.024058 0.830078 -0.364537
4.89114 4.84548 8.25970 -0.548812 -0.790682 -0.683761
7.72595 8.26515 1.70792 0.245455 0.041840 -0.062096
6.72048 8.97122 7.93785 -0.318820 1.144876 0.544408
-----------------------------------------------------------------------------------
total drift: 0.005377 0.004377 0.040452
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.9367861432 eV
energy without entropy= -741.9606049562 energy(sigma->0) = -741.94472575
d Force = 0.7596537E+00[-0.101E+02, 0.116E+02] d Energy = 0.7429767E+00 0.167E-01
d Force =-0.2724299E+02[-0.109E+03, 0.544E+02] d Ewald =-0.5674620E+02 0.295E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 353336 1
maximum distance moved by ions : 0.91E-02
--------------------------------------- Ionic step 2108 -------------------------------------------
RANDOM_SEED = 569612804 353978 1
--------------------------------------- Ionic step 2109 -------------------------------------------
RANDOM_SEED = 569612804 354620 1
--------------------------------------- Ionic step 2110 -------------------------------------------
RANDOM_SEED = 569612804 355262 1
--------------------------------------- Ionic step 2111 -------------------------------------------
RANDOM_SEED = 569612804 355904 1
--------------------------------------- Ionic step 2112 -------------------------------------------
RANDOM_SEED = 569612804 356546 1
--------------------------------------- Ionic step 2113 -------------------------------------------
RANDOM_SEED = 569612804 357188 1
--------------------------------------- Ionic step 2114 -------------------------------------------
RANDOM_SEED = 569612804 357830 1
--------------------------------------- Ionic step 2115 -------------------------------------------
RANDOM_SEED = 569612804 358472 1
--------------------------------------- Ionic step 2116 -------------------------------------------
RANDOM_SEED = 569612804 359114 1
--------------------------------------- Ionic step 2117 -------------------------------------------
RANDOM_SEED = 569612804 359756 1
--------------------------------------- Ionic step 2118 -------------------------------------------
RANDOM_SEED = 569612804 360398 1
--------------------------------------- Ionic step 2119 -------------------------------------------
RANDOM_SEED = 569612804 361040 1
--------------------------------------- Ionic step 2120 -------------------------------------------
RANDOM_SEED = 569612804 361682 1
--------------------------------------- Ionic step 2121 -------------------------------------------
RANDOM_SEED = 569612804 362324 1
--------------------------------------- Ionic step 2122 -------------------------------------------
RANDOM_SEED = 569612804 362966 1
--------------------------------------- Ionic step 2123 -------------------------------------------
RANDOM_SEED = 569612804 363608 1
--------------------------------------- Ionic step 2124 -------------------------------------------
RANDOM_SEED = 569612804 364250 1
--------------------------------------- Ionic step 2125 -------------------------------------------
RANDOM_SEED = 569612804 364892 1
--------------------------------------- Ionic step 2126 -------------------------------------------
RANDOM_SEED = 569612804 365534 1
--------------------------------------- Ionic step 2127 -------------------------------------------
RANDOM_SEED = 569612804 366176 1
--------------------------------------- Ionic step 2128 -------------------------------------------
RANDOM_SEED = 569612804 366818 1
--------------------------------------- Ionic step 2129 -------------------------------------------
RANDOM_SEED = 569612804 367460 1
--------------------------------------- Ionic step 2130 -------------------------------------------
RANDOM_SEED = 569612804 368102 1
--------------------------------------- Ionic step 2131 -------------------------------------------
RANDOM_SEED = 569612804 368744 1
--------------------------------------- Ionic step 2132 -------------------------------------------
RANDOM_SEED = 569612804 369386 1
--------------------------------------- Ionic step 2133 -------------------------------------------
RANDOM_SEED = 569612804 370028 1
--------------------------------------- Ionic step 2134 -------------------------------------------
RANDOM_SEED = 569612804 370670 1
--------------------------------------- Ionic step 2135 -------------------------------------------
RANDOM_SEED = 569612804 371312 1
--------------------------------------- Ionic step 2136 -------------------------------------------
RANDOM_SEED = 569612804 371954 1
--------------------------------------- Ionic step 2137 -------------------------------------------
RANDOM_SEED = 569612804 372596 1
--------------------------------------- Ionic step 2138 -------------------------------------------
--------------------------------------------
Iteration 2138( 1) number of electron 519.9999896 magnetization
--------------------------------------------
Iteration 2138( 2) number of electron 519.9999896 magnetization
--------------------------------------------
Iteration 2138( 3) number of electron 519.9999896 magnetization
--------------------------------------------
Iteration 2138( 4) number of electron 519.9999920 magnetization
--------------------------------------------
Iteration 2138( 5) number of electron 519.9999921 magnetization
--------------------------------------------
Iteration 2138( 6) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 2138( 7) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 2138( 8) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 2138( 9) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 2138( 10) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 2138( 11) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 2138( 12) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 2138( 13) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 2138( 14) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 2138( 15) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 2138( 16) number of electron 519.9999923 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -7.1192726 -4.2734212 31.0193291 11.2682650 1.6257296 3.0478975
in kB -13.3206751 -7.9958809 58.0394138 21.0837408 3.0418580 5.7028371
external PRESSURE = 12.2409526 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.09 kB
total pressure = 18.33 kB
Total+kin. -7.489 -1.877 64.356 22.415 2.843 6.191
energy-cutoff : 400.00
volume of cell : 856.29
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84337 3.96952 0.10376 -0.870983 -0.314684 -1.441218
1.64073 1.78078 1.45421 -1.174383 -1.031301 2.025401
3.78447 3.85247 2.75389 -2.268536 -2.017053 0.958955
1.64867 1.77324 4.20991 -0.645183 0.118996 -2.033310
4.08077 4.05316 5.35839 0.224207 -0.017378 -0.021879
1.71550 1.81622 6.78523 -0.516385 0.739412 -0.400288
3.86785 3.84282 7.96421 1.242126 0.246679 1.811961
1.59932 1.85513 9.37062 -0.416764 0.263580 -0.773174
4.61560 8.83694 10.50350 -0.285941 0.010161 1.308933
2.03850 6.33470 1.44809 -0.608304 -0.699478 -0.783693
4.25397 8.24391 2.64903 -0.735037 1.018629 -0.990226
2.04725 6.24946 3.96554 0.248154 0.376284 3.517147
4.77655 8.88452 5.26419 0.656646 0.717397 0.459636
2.02882 6.25594 6.55670 0.080996 0.465428 0.243141
4.16005 8.23051 7.88207 -1.120012 1.223497 -0.613470
2.04681 6.26060 9.44516 -1.508425 1.049038 -0.504469
8.81051 4.46688 0.05666 -0.729938 1.263140 1.540415
5.65449 1.85739 1.26415 -0.389870 -1.044021 1.566800
8.24976 3.89417 2.70777 -0.867878 0.425302 0.465217
6.19666 1.96609 4.01296 -0.833079 0.472870 -0.094444
8.78574 4.60986 5.34256 -0.496507 -0.022247 -1.059163
6.06127 1.88461 6.57432 0.723452 1.424717 0.372908
8.16357 4.06464 7.92861 -0.572132 -0.641889 0.188533
6.15422 1.83342 9.34158 0.723718 1.699903 0.967482
9.38759 8.97402 0.06892 -1.485130 1.040839 1.157290
6.09703 5.85488 1.04178 0.783280 0.077351 -1.704025
9.31062 9.17851 2.87796 1.260324 -0.209249 -2.279976
6.80612 6.75953 3.66971 0.594206 -1.231846 3.149427
9.24658 9.14669 5.46627 2.388421 -0.415829 0.047673
6.19626 6.18380 6.28107 0.148970 -0.352845 0.979692
8.96364 8.74483 8.02049 1.552516 -0.038141 0.348707
6.81430 6.68541 8.96792 0.230668 -0.378143 -0.191974
0.72443 0.97475 5.52066 -0.121118 -0.137252 -0.339994
2.95108 4.71910 1.41048 -0.518275 0.586734 0.088317
4.36139 2.90426 1.35932 1.132720 -0.301115 0.103684
2.32392 2.51741 0.16587 0.515571 0.698702 -2.222062
0.85499 0.99730 2.87957 -0.766185 -1.047247 -0.377761
3.06907 4.69978 4.16953 -0.725342 0.686062 -1.959404
4.55134 2.88114 4.07683 1.173250 1.206875 0.518940
2.43581 2.55338 2.78792 0.492576 0.846784 0.393849
0.68072 0.86269 0.05217 0.509074 0.551703 0.479215
3.10492 4.75674 6.70951 -0.468688 0.146617 -1.551093
4.65365 2.97303 6.58183 0.186578 -0.360760 0.756675
2.47232 2.52660 5.43936 -0.439710 0.422812 0.589474
0.69962 1.46720 7.99623 1.327557 -0.494563 1.040770
2.98809 4.89722 9.40264 1.890564 -2.674465 0.123710
4.58441 2.96159 9.41022 0.421114 0.034250 0.103708
2.50946 2.83561 8.16367 -0.475042 -1.528583 -1.685486
1.00567 5.46648 5.30642 0.219089 -0.299604 0.077025
2.77276 0.37674 1.39545 1.170300 -1.230354 0.376989
4.99191 7.61629 1.17972 0.232544 0.730044 0.684794
2.86472 6.91724 0.03807 -0.032692 0.684174 1.526397
1.07917 5.78390 2.72232 0.640120 -0.766598 -0.278716
2.86422 0.35016 4.09190 0.651940 -0.916707 -0.850428
5.43999 7.91165 3.85466 -1.764531 0.224584 0.116951
3.10961 6.98450 2.76121 0.261996 0.641517 -0.224771
0.85380 5.41486 0.12063 1.480051 0.447275 0.478955
2.83635 0.43747 6.65285 1.454069 -1.276631 1.416795
5.20385 7.80785 6.51494 -0.657673 -0.077132 0.061727
2.92085 6.95208 5.34161 -0.610583 -0.719087 -1.099256
1.20149 5.63320 8.05448 -0.918137 -0.076454 -1.026536
2.84034 0.46152 9.24470 -1.034013 -0.558355 -0.283871
5.23616 7.93199 9.16707 -0.030323 -0.883286 -0.178394
3.02555 6.99344 7.85769 -0.069834 1.359640 1.508468
5.31760 0.87684 5.36237 -0.726995 -0.426736 -0.543351
7.67657 4.83639 1.26850 -1.196344 0.628357 -0.441167
9.25721 3.32754 1.38456 0.409282 0.112232 1.160656
6.72018 2.42513 0.21242 0.182558 0.859791 -0.809298
5.56295 1.06241 2.67908 -0.629686 -0.543899 -0.078241
7.80186 5.11648 3.90064 0.911533 0.445803 0.527492
0.31284 3.08915 4.07744 -0.173854 0.618168 0.382567
6.88884 2.95213 2.83559 0.764628 0.555494 -0.783389
4.99212 0.80626 0.04186 0.291344 0.430439 -0.345950
7.62266 5.16090 6.56604 1.128644 -1.788895 0.076747
0.34846 3.35568 6.72986 -0.287279 0.707202 -0.824922
6.93533 2.69090 5.41130 -1.575201 0.448295 -0.536701
5.40431 1.05836 7.99312 0.313067 -1.579476 -0.504449
7.83716 5.23822 9.12523 0.079076 -0.138752 0.074039
9.23497 3.52796 9.41701 0.248217 -0.591136 -1.297653
6.94375 2.90217 8.05619 -0.729604 -0.417222 -0.280035
5.28480 5.26895 5.32845 -0.652786 -0.690279 -0.119870
7.83899 8.82201 0.74353 0.164236 -0.655670 -0.362581
1.09493 7.91289 1.48212 0.144294 -0.451764 0.620398
7.01859 6.86296 10.55485 -0.551119 -0.303333 0.499963
5.99442 5.89831 2.59187 -0.093147 1.178058 1.070736
7.61437 0.84475 4.12999 -0.712699 -0.613423 0.987740
0.96042 7.84488 4.20591 -0.471651 0.873904 -2.156186
7.75136 7.72655 2.84472 3.073428 -0.455140 4.918346
5.11650 5.02840 0.10450 0.980865 0.470297 0.277135
7.42654 0.69977 6.70027 0.616532 -0.871905 0.109937
9.63472 7.82712 6.55541 -0.601067 0.570450 -0.178238
7.15987 7.04061 5.29825 0.209643 0.980770 -2.047541
5.87689 6.01669 7.87576 -0.017803 0.772570 -0.566475
7.64803 0.78622 9.30024 -1.110200 0.331403 -1.033465
9.70499 7.83194 9.57645 0.352929 -1.053745 -0.746885
7.54817 7.85576 8.11067 -0.113660 -0.122833 0.041350
7.32440 8.17062 0.18520 0.230437 0.430484 0.439482
1.49886 4.71973 8.16821 -0.014721 -1.310140 -0.361060
7.93623 1.09075 1.74154 0.574076 -0.794094 1.684298
1.38114 8.71431 8.08064 -0.077616 0.099683 -0.328120
4.85101 4.67779 2.63250 0.787491 0.421941 0.266648
5.02715 4.66718 8.05327 -0.944643 -0.649015 0.215119
7.61860 7.97610 1.99297 -1.075807 1.769886 -5.893784
6.60991 9.10942 7.93156 -0.173399 0.604767 0.305211
-----------------------------------------------------------------------------------
total drift: -0.006834 -0.008761 0.005182
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.4253333575 eV
energy without entropy= -741.4379530211 energy(sigma->0) = -741.42953991
d Force =-0.1164279E+01[-0.117E+02, 0.937E+01] d Energy =-0.5114528E+00-0.653E+00
d Force = 0.7903178E+01[-0.837E+02, 0.995E+02] d Ewald = 0.2987107E+02-0.220E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 373238 1
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 2139 -------------------------------------------
RANDOM_SEED = 569612804 373880 1
--------------------------------------- Ionic step 2140 -------------------------------------------
RANDOM_SEED = 569612804 374522 1
--------------------------------------- Ionic step 2141 -------------------------------------------
RANDOM_SEED = 569612804 375164 1
--------------------------------------- Ionic step 2142 -------------------------------------------
RANDOM_SEED = 569612804 375806 1
--------------------------------------- Ionic step 2143 -------------------------------------------
RANDOM_SEED = 569612804 376448 1
--------------------------------------- Ionic step 2144 -------------------------------------------
RANDOM_SEED = 569612804 377090 1
--------------------------------------- Ionic step 2145 -------------------------------------------
RANDOM_SEED = 569612804 377732 1
--------------------------------------- Ionic step 2146 -------------------------------------------
RANDOM_SEED = 569612804 378374 1
--------------------------------------- Ionic step 2147 -------------------------------------------
RANDOM_SEED = 569612804 379016 1
--------------------------------------- Ionic step 2148 -------------------------------------------
RANDOM_SEED = 569612804 379658 1
--------------------------------------- Ionic step 2149 -------------------------------------------
RANDOM_SEED = 569612804 380300 1
--------------------------------------- Ionic step 2150 -------------------------------------------
RANDOM_SEED = 569612804 380942 1
--------------------------------------- Ionic step 2151 -------------------------------------------
RANDOM_SEED = 569612804 381584 1
--------------------------------------- Ionic step 2152 -------------------------------------------
RANDOM_SEED = 569612804 382226 1
--------------------------------------- Ionic step 2153 -------------------------------------------
RANDOM_SEED = 569612804 382868 1
--------------------------------------- Ionic step 2154 -------------------------------------------
RANDOM_SEED = 569612804 383510 1
--------------------------------------- Ionic step 2155 -------------------------------------------
RANDOM_SEED = 569612804 384152 1
--------------------------------------- Ionic step 2156 -------------------------------------------
RANDOM_SEED = 569612804 384794 1
--------------------------------------- Ionic step 2157 -------------------------------------------
RANDOM_SEED = 569612804 385436 1
--------------------------------------- Ionic step 2158 -------------------------------------------
RANDOM_SEED = 569612804 386078 1
--------------------------------------- Ionic step 2159 -------------------------------------------
RANDOM_SEED = 569612804 386720 1
--------------------------------------- Ionic step 2160 -------------------------------------------
RANDOM_SEED = 569612804 387362 1
--------------------------------------- Ionic step 2161 -------------------------------------------
--------------------------------------------
Iteration 2161( 1) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 2161( 2) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 2161( 3) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 2161( 4) number of electron 519.9999830 magnetization
--------------------------------------------
Iteration 2161( 5) number of electron 519.9999828 magnetization
--------------------------------------------
Iteration 2161( 6) number of electron 519.9999825 magnetization
--------------------------------------------
Iteration 2161( 7) number of electron 519.9999826 magnetization
--------------------------------------------
Iteration 2161( 8) number of electron 519.9999826 magnetization
--------------------------------------------
Iteration 2161( 9) number of electron 519.9999826 magnetization
--------------------------------------------
Iteration 2161( 10) number of electron 519.9999826 magnetization
--------------------------------------------
Iteration 2161( 11) number of electron 519.9999826 magnetization
--------------------------------------------
Iteration 2161( 12) number of electron 519.9999826 magnetization
--------------------------------------------
Iteration 2161( 13) number of electron 519.9999826 magnetization
--------------------------------------------
Iteration 2161( 14) number of electron 519.9999826 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -2.8536336 -12.8742586 10.2392477 2.0153432 -1.2089122 0.3241819
in kB -5.3333698 -24.0616674 19.1368979 3.7666261 -2.2594268 0.6058878
external PRESSURE = -3.4193798 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.00 kB
total pressure = 3.58 kB
Total+kin. 1.811 -16.788 25.716 3.387 -2.874 0.898
energy-cutoff : 400.00
volume of cell : 857.25
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.91737 3.88899 0.12884 -1.503411 1.131024 -1.611178
1.52943 1.70592 1.46912 0.541867 0.603060 -0.503180
3.73948 3.84125 2.75466 -1.641140 0.231786 0.157531
1.60376 1.81526 4.05002 0.776805 0.485413 2.350179
4.03525 4.08319 5.37696 -0.631164 0.343941 -0.286559
1.67224 1.75198 6.72824 1.142172 0.347340 -0.573070
3.89038 3.82873 7.97677 -1.861225 -0.872844 1.158139
1.59305 1.88295 9.31193 0.097555 -0.618516 0.805591
4.54535 8.76541 10.63232 -0.452920 0.266107 0.208868
2.00836 6.24107 1.39083 0.036751 0.021760 -0.225290
4.19446 8.27198 2.70175 0.116597 0.141185 0.119292
2.05740 6.19152 4.01820 -1.082663 1.089068 -0.613363
4.86459 8.82421 5.31015 -0.785059 0.642820 0.486541
1.89460 6.31353 6.54003 0.904803 -0.457299 -0.196613
4.11247 8.17514 7.96900 -0.760650 2.724983 -0.037692
2.07389 6.21221 9.35887 -0.330295 0.081999 2.320533
8.77050 4.56687 10.63723 1.274409 0.149466 1.018353
5.64737 1.70692 1.29115 -0.647375 1.012901 -0.009609
8.17110 3.99330 2.73566 -0.834502 -0.851076 0.522130
6.06196 1.86964 4.00303 1.635312 2.141016 1.242112
8.77196 4.54581 5.36974 0.374379 -0.049644 -1.792063
6.08862 1.92908 6.67568 0.263830 -0.124619 -0.671099
8.14811 4.04077 7.93055 0.082821 -1.577722 1.256465
6.23976 1.98953 9.40810 -1.421931 -0.612797 -0.762606
9.31316 8.95009 0.14891 1.188612 0.269861 -1.884800
6.13442 5.88125 1.13180 -0.837853 -0.654360 -0.393389
9.23814 8.96636 2.87929 1.189396 0.540861 0.454040
6.98019 6.94191 3.77071 -0.995539 -1.571045 1.122175
9.30176 9.14875 5.48113 1.061110 -1.848443 -1.442619
6.28207 6.14221 6.34814 -1.630172 -0.006131 -2.881800
8.98680 8.73936 8.08231 1.780347 0.257767 0.205314
6.76054 6.74096 9.03934 -0.387562 -0.456479 -0.554631
0.74934 0.88757 5.38290 1.488643 1.435832 1.388175
2.88775 4.69885 1.36609 0.977757 -0.699053 -0.334997
4.40138 2.85130 1.41519 0.396181 0.131054 -0.178069
2.30403 2.45820 0.12889 -0.042893 0.563827 -1.370687
0.84638 0.90137 2.91589 -0.154471 -0.372313 -2.214836
2.89899 4.70186 4.10194 1.632462 -0.524536 -0.448219
4.56131 3.07694 4.08616 1.235252 -1.632462 0.298272
2.40660 2.62232 2.76632 -0.299441 -1.005522 -0.413580
0.69275 0.78788 0.14450 -0.542705 1.827872 -0.697692
3.00185 4.74586 6.59062 0.473616 -0.546529 1.075691
4.59919 2.91708 6.67836 0.568641 0.489680 -0.681579
2.46915 2.47397 5.34480 -1.255940 0.050915 1.436001
0.65199 1.38624 7.97100 1.404131 0.933210 1.052131
3.10700 4.82359 9.38863 -0.232260 -1.162859 0.609438
4.66847 3.03768 9.39168 0.603935 -0.869591 1.117262
2.56794 2.60823 8.06149 0.153258 1.548739 0.085655
0.94717 5.46711 5.31154 -0.657670 -1.032769 0.581203
2.82765 0.42460 1.39201 -0.205813 -0.882456 1.526463
4.94716 7.61651 1.26995 1.013532 0.134435 -0.442290
2.86474 6.99884 10.61894 -0.352413 -0.413076 0.760562
1.06895 5.77392 2.69559 0.719886 -0.836012 -0.031896
2.98243 0.38848 4.12982 -0.730310 -0.566467 -1.638875
5.36824 7.80969 3.98355 0.165347 0.321639 -0.425159
3.12933 6.97777 2.72633 -0.976594 0.063798 0.527174
0.90956 5.37363 0.03054 0.116786 0.060115 0.495853
2.95303 0.50542 6.88923 -0.136980 -1.396045 -1.577067
5.09486 7.75387 6.57244 0.329054 -1.532290 0.762525
2.81172 6.93929 5.32904 1.062012 -0.047680 0.594053
1.25262 5.48836 7.98580 -2.692658 4.903977 0.363384
2.75326 0.36228 9.34009 -0.085092 -0.555015 -0.092521
5.16814 7.76413 9.26112 0.449051 -0.229603 -0.375336
2.81408 7.11587 8.06597 0.961841 -0.375537 -1.595186
5.38829 0.77599 5.36446 -0.650600 1.517073 0.356591
7.59880 4.88748 1.25963 0.196832 0.234787 -0.224201
9.21800 3.40967 1.52779 0.602478 -0.543078 -1.534443
6.65711 2.50731 0.26662 0.492446 -0.384708 -0.683458
5.39737 0.96003 2.70387 0.363745 -0.100000 0.674761
7.86487 5.19195 3.95608 0.005901 0.105374 0.583410
9.25828 3.41696 4.06176 -0.504506 0.279690 1.108642
6.83230 2.95372 2.79203 0.037451 -0.763481 0.674133
4.96256 0.75439 0.04026 0.545002 0.633096 -0.172326
7.55570 4.96010 6.61327 1.588640 0.209004 -1.856415
0.40157 3.32421 6.76970 -0.816541 0.773066 -1.332591
6.78633 2.76190 5.41525 -0.812996 -0.694469 -0.871647
5.53740 1.03950 8.10139 -0.159601 -1.536800 -0.667139
7.79035 5.10796 9.20963 -0.329375 1.530775 0.426733
9.28922 3.52341 9.41307 -0.440738 -0.617069 -0.230627
6.84731 2.92541 8.03628 1.356432 0.723083 0.253772
5.19649 5.29974 5.36099 1.610136 0.632371 1.226770
7.81644 8.81189 0.85745 -3.207864 -0.621658 -3.573050
1.06064 7.87801 1.44714 0.177538 -1.134378 1.062029
6.95842 6.86807 10.62603 0.901588 1.300072 -0.100020
6.15135 6.11322 2.66396 -0.141402 -0.099807 0.821940
7.53546 0.74268 4.20577 -0.192693 0.081050 -0.782331
0.98219 7.74477 4.15424 -0.813792 1.747550 -0.879422
7.93891 7.79465 2.81876 -0.075663 0.019622 0.385667
5.22798 4.93815 0.23830 -0.385543 0.421392 -0.310854
7.58901 0.75116 6.71029 -1.348005 0.154941 1.329875
9.60311 7.80150 6.51196 -0.331866 0.508790 1.280414
7.26243 7.16400 5.39773 -0.888525 -1.166672 -0.170384
6.02137 5.96091 7.89184 -1.123241 0.153577 0.780638
7.58782 0.83543 9.33157 0.104858 -0.231673 1.039478
9.55684 7.81499 9.59177 -0.223303 -0.702666 0.248066
7.50929 7.82479 8.02999 0.376234 0.628643 1.359761
7.22854 8.07881 0.28026 0.696277 0.702421 0.540673
1.44947 4.62130 7.84051 1.156210 -4.989326 -0.510286
7.94664 1.06245 1.89274 0.245802 -0.538643 1.054942
1.45057 8.67823 8.13464 -1.088629 -0.591527 -0.417209
4.73306 4.82603 2.65923 0.564087 0.321762 -0.042981
4.78858 4.83004 8.14512 0.937777 0.596209 -0.688534
7.63526 8.25006 1.74328 0.306954 -0.365552 1.131953
6.80210 8.99444 8.14463 -0.770286 1.240536 -0.453354
-----------------------------------------------------------------------------------
total drift: 0.010670 0.000037 -0.017471
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.0749220370 eV
energy without entropy= -741.0868657544 energy(sigma->0) = -741.07890328
d Force =-0.2529600E+00[-0.116E+02, 0.111E+02] d Energy =-0.3504113E+00 0.975E-01
d Force = 0.1596700E+02[-0.864E+02, 0.118E+03] d Ewald = 0.2192218E+02-0.596E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 388004 1
maximum distance moved by ions : 0.19E-01
--------------------------------------- Ionic step 2162 -------------------------------------------
RANDOM_SEED = 569612804 388646 1
--------------------------------------- Ionic step 2163 -------------------------------------------
RANDOM_SEED = 569612804 389288 1
--------------------------------------- Ionic step 2164 -------------------------------------------
RANDOM_SEED = 569612804 389930 1
--------------------------------------- Ionic step 2165 -------------------------------------------
RANDOM_SEED = 569612804 390572 1
--------------------------------------- Ionic step 2166 -------------------------------------------
RANDOM_SEED = 569612804 391214 1
--------------------------------------- Ionic step 2167 -------------------------------------------
RANDOM_SEED = 569612804 391856 1
--------------------------------------- Ionic step 2168 -------------------------------------------
RANDOM_SEED = 569612804 392498 1
--------------------------------------- Ionic step 2169 -------------------------------------------
RANDOM_SEED = 569612804 393140 1
--------------------------------------- Ionic step 2170 -------------------------------------------
RANDOM_SEED = 569612804 393782 1
--------------------------------------- Ionic step 2171 -------------------------------------------
RANDOM_SEED = 569612804 394424 1
--------------------------------------- Ionic step 2172 -------------------------------------------
RANDOM_SEED = 569612804 395066 1
--------------------------------------- Ionic step 2173 -------------------------------------------
RANDOM_SEED = 569612804 395708 1
--------------------------------------- Ionic step 2174 -------------------------------------------
RANDOM_SEED = 569612804 396350 1
--------------------------------------- Ionic step 2175 -------------------------------------------
RANDOM_SEED = 569612804 396992 1
--------------------------------------- Ionic step 2176 -------------------------------------------
--------------------------------------------
Iteration 2176( 1) number of electron 519.9999826 magnetization
--------------------------------------------
Iteration 2176( 2) number of electron 519.9999826 magnetization
--------------------------------------------
Iteration 2176( 3) number of electron 519.9999826 magnetization
--------------------------------------------
Iteration 2176( 4) number of electron 520.0000404 magnetization
--------------------------------------------
Iteration 2176( 5) number of electron 520.0000403 magnetization
--------------------------------------------
Iteration 2176( 6) number of electron 520.0000403 magnetization
--------------------------------------------
Iteration 2176( 7) number of electron 520.0000404 magnetization
--------------------------------------------
Iteration 2176( 8) number of electron 520.0000404 magnetization
--------------------------------------------
Iteration 2176( 9) number of electron 520.0000404 magnetization
--------------------------------------------
Iteration 2176( 10) number of electron 520.0000404 magnetization
--------------------------------------------
Iteration 2176( 11) number of electron 520.0000404 magnetization
--------------------------------------------
Iteration 2176( 12) number of electron 520.0000404 magnetization
--------------------------------------------
Iteration 2176( 13) number of electron 520.0000404 magnetization
--------------------------------------------
Iteration 2176( 14) number of electron 520.0000404 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -6.0177591 -14.8741840 3.3462047 -6.3541079 -0.9558331 4.4993923
in kB -11.2452839 -27.7951342 6.2529957 -11.8738132 -1.7861489 8.4079378
external PRESSURE = -10.9291408 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 8.13 kB
total pressure = -2.80 kB
Total+kin. -2.967 -20.573 15.152 -11.745 -1.996 8.106
energy-cutoff : 400.00
volume of cell : 857.38
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.83009 3.91598 0.10261 0.928295 0.892692 0.394035
1.59845 1.70978 1.45104 -0.745786 0.475666 -0.854273
3.69829 3.82882 2.82904 0.937047 0.045036 0.168628
1.61877 1.77339 4.11699 0.842222 -0.679608 0.407116
3.97421 4.02877 5.49071 -0.346149 -0.621817 -1.094184
1.66311 1.76643 6.69953 -0.673581 0.345867 2.476402
3.87695 3.78805 8.11684 -1.028524 -0.567440 -0.473435
1.55295 1.96410 9.36450 -0.569598 -0.801757 -0.158643
4.61270 8.75110 10.68253 -1.476098 -1.010618 -0.195777
2.03336 6.18188 1.43004 -0.265011 -0.427330 0.344573
4.29829 8.28873 2.73898 -2.002733 -0.457885 0.084608
1.99749 6.26116 4.02046 -0.169296 -0.591395 1.618603
4.78312 8.82296 5.42029 -0.656547 -0.092090 -0.665676
1.90093 6.30067 6.61072 -0.346619 0.010524 -0.460712
4.05957 8.24784 8.07942 -0.362733 -0.716988 -1.796785
2.00509 6.19538 9.49046 -0.346839 0.242076 0.022092
8.71519 4.52583 0.06128 0.212334 0.011434 0.872552
5.61593 1.80828 1.29559 1.811708 -0.119777 -0.262735
8.16874 3.96888 2.78218 1.366675 0.806300 -1.932142
6.09372 2.04838 4.06280 -0.360139 -1.083885 -1.275818
8.71837 4.45302 5.28815 1.022256 2.207522 2.961732
6.09201 1.91989 6.61846 -0.118632 -0.616131 1.194117
8.09463 4.03341 7.97643 0.843222 0.400939 -0.168143
6.08608 1.86572 9.43092 1.086992 0.829542 -0.530188
9.32471 8.93214 0.19339 0.528929 0.050918 -2.153512
6.12854 5.93965 1.16401 0.562945 0.710771 -0.200744
9.23051 9.00564 2.86040 -0.060790 -0.986601 2.266444
6.90004 6.86245 3.87394 1.262097 1.006437 -1.350838
9.26258 9.06009 5.43250 1.238016 -0.287310 2.665149
6.13777 6.15926 6.30748 0.536533 0.280849 -0.480470
9.02372 8.92743 8.15796 1.714255 -2.563658 -1.168493
6.75412 6.67334 9.01684 1.247732 0.580051 1.508915
0.80854 0.91481 5.44070 -0.944284 -0.885204 -0.191812
2.94007 4.53559 1.43795 -1.376993 1.951536 -0.549251
4.43516 2.89624 1.42069 -0.154858 0.448413 -0.107686
2.40378 2.40054 0.05413 -0.124973 0.551395 0.218587
0.80398 0.93413 2.77795 0.048748 -0.114220 1.281303
2.99942 4.69316 4.15068 -0.654928 0.146150 0.275583
4.54228 2.92311 4.15635 0.374569 0.515414 0.249381
2.45532 2.49465 2.79223 -0.265766 0.538626 -0.304209
0.58646 0.95951 0.07913 0.657025 -0.507609 0.744568
2.90472 4.59162 6.69304 0.325964 1.247330 0.134864
4.64338 2.85052 6.78931 -0.627615 1.858972 -0.583946
2.44035 2.49233 5.50242 0.649617 1.072723 -2.997382
0.78226 1.32431 8.02856 0.219084 0.418843 0.168327
3.00178 4.70878 9.45138 0.356772 -0.133259 1.277566
4.74650 3.07988 9.49356 -0.578704 -0.413208 -0.496812
2.53384 2.72620 8.12117 -0.410893 -1.369987 0.358922
0.95951 5.40778 5.31977 -0.025442 -0.015310 0.104859
2.75855 0.27292 1.41218 0.539422 0.487341 -0.254603
5.13788 7.65346 1.28492 -0.364324 0.117356 1.398934
2.85866 6.78731 0.10678 -0.052301 0.514513 -0.355505
1.07978 5.67239 2.67749 0.625115 -0.336565 1.361796
2.98765 0.45854 4.11943 -1.230023 -0.553143 -1.372381
5.30210 7.87429 4.04749 1.615172 -1.776787 -0.772977
2.98249 7.06479 2.79407 1.716900 0.137294 -0.576605
0.99278 5.33442 0.12199 -0.572583 -0.157388 0.110590
2.99688 0.39179 6.69883 -1.700000 0.542808 2.439851
5.05575 7.58348 6.55649 0.316998 0.469059 0.757444
2.82514 6.96777 5.40022 -0.260174 -1.094410 -0.526243
1.11518 5.46353 8.13575 0.297593 -0.247642 -2.142769
2.69372 0.27749 9.32854 0.566474 0.470252 0.925214
5.09135 7.66206 9.35825 0.638791 0.427196 -1.152814
2.86580 7.01268 7.97864 0.486839 -0.356146 1.114240
5.24904 0.81972 5.40498 2.011306 1.857127 0.643102
7.64534 4.94583 1.31848 -0.465216 0.063395 -0.412070
0.29774 3.11030 1.40558 0.051145 -0.280711 0.868652
6.70141 2.45917 0.16375 -1.106535 -0.460809 1.414292
5.56628 1.01787 2.71737 -0.798621 0.606275 -0.128631
7.84974 5.14917 3.98677 0.387662 0.158854 0.441927
9.23356 3.36051 4.11658 0.344113 -0.524475 -0.902561
6.88535 3.02944 2.88265 -1.116937 -1.491895 -0.261407
4.96928 0.91401 10.67456 0.516966 0.421947 -0.606513
7.70596 5.08945 6.62469 0.196974 -1.672457 -0.688201
0.33784 3.19991 6.65988 -0.769808 0.156057 0.691668
6.75452 2.82189 5.38032 0.067083 -0.189078 0.697641
5.45887 0.94980 8.04708 -0.166583 0.423203 0.445987
7.77549 5.18926 9.30887 -0.388390 0.093112 -0.726729
9.13846 3.49975 9.49976 1.145823 -0.792655 -1.162984
6.84956 2.92218 8.06324 -0.057160 -0.567358 0.084296
5.20355 5.18243 5.47940 -0.309470 -0.699020 -0.591627
7.73193 8.81912 0.77721 0.181868 0.137208 -1.805507
0.98717 7.81372 1.52459 0.483857 -0.034616 -1.011901
6.99730 6.92976 10.63076 -0.231856 -0.931283 0.327056
6.14475 5.97202 2.76763 -1.015341 0.788436 -0.465413
7.48976 0.72470 4.25589 0.232996 1.121817 -0.872708
0.95923 7.76818 4.18425 -0.305532 0.706672 -1.932631
7.81948 7.85790 2.87291 -0.115800 -1.443646 1.096251
5.12903 5.10255 0.28100 -0.966626 -1.138544 -0.704049
7.54993 0.82473 6.74319 -0.082749 -0.367320 -0.047316
9.54559 7.82288 6.60800 -0.068681 0.318197 -0.694400
7.25487 7.05275 5.48704 -1.029338 0.590867 -2.181049
6.03764 5.94512 7.83367 -0.784227 -0.395832 3.070632
7.64038 0.85025 9.38897 -0.780193 0.972192 0.790702
9.63826 7.75899 9.68165 0.309288 0.406663 1.751621
7.59140 7.92520 8.32996 -1.105878 -0.760192 -0.670851
7.32339 8.03968 0.16461 -0.417971 -0.186243 0.480595
1.54115 4.62352 7.72836 -0.366904 0.129156 1.053559
7.79656 0.94479 1.96217 0.088941 0.941116 -0.167597
1.52621 8.39636 8.15889 -1.273859 1.095813 -0.205850
4.71622 4.84699 2.86044 0.122801 -0.689467 -0.532261
4.57567 4.94468 8.07031 1.452145 0.870855 -0.246297
7.70033 8.31048 1.71584 -0.916042 -0.599305 0.578732
6.70922 8.94946 8.06501 0.339558 0.126594 0.290794
-----------------------------------------------------------------------------------
total drift: -0.003783 -0.012681 0.008385
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.4999548534 eV
energy without entropy= -741.5117361221 energy(sigma->0) = -741.50388194
d Force = 0.3595805E-01[-0.119E+02, 0.120E+02] d Energy = 0.4250328E+00-0.389E+00
d Force =-0.1047928E+02[-0.754E+02, 0.545E+02] d Ewald = 0.8935231E+00-0.114E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 397634 1
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 2177 -------------------------------------------
RANDOM_SEED = 569612804 398276 1
--------------------------------------- Ionic step 2178 -------------------------------------------
RANDOM_SEED = 569612804 398918 1
--------------------------------------- Ionic step 2179 -------------------------------------------
RANDOM_SEED = 569612804 399560 1
--------------------------------------- Ionic step 2180 -------------------------------------------
RANDOM_SEED = 569612804 400202 1
--------------------------------------- Ionic step 2181 -------------------------------------------
RANDOM_SEED = 569612804 400844 1
--------------------------------------- Ionic step 2182 -------------------------------------------
RANDOM_SEED = 569612804 401486 1
--------------------------------------- Ionic step 2183 -------------------------------------------
RANDOM_SEED = 569612804 402128 1
--------------------------------------- Ionic step 2184 -------------------------------------------
RANDOM_SEED = 569612804 402770 1
--------------------------------------- Ionic step 2185 -------------------------------------------
RANDOM_SEED = 569612804 403412 1
--------------------------------------- Ionic step 2186 -------------------------------------------
RANDOM_SEED = 569612804 404054 1
--------------------------------------- Ionic step 2187 -------------------------------------------
RANDOM_SEED = 569612804 404696 1
--------------------------------------- Ionic step 2188 -------------------------------------------
--------------------------------------------
Iteration 2188( 1) number of electron 520.0000404 magnetization
--------------------------------------------
Iteration 2188( 2) number of electron 520.0000404 magnetization
--------------------------------------------
Iteration 2188( 3) number of electron 520.0000404 magnetization
--------------------------------------------
Iteration 2188( 4) number of electron 520.0000211 magnetization
--------------------------------------------
Iteration 2188( 5) number of electron 520.0000206 magnetization
--------------------------------------------
Iteration 2188( 6) number of electron 520.0000203 magnetization
--------------------------------------------
Iteration 2188( 7) number of electron 520.0000205 magnetization
--------------------------------------------
Iteration 2188( 8) number of electron 520.0000205 magnetization
--------------------------------------------
Iteration 2188( 9) number of electron 520.0000205 magnetization
--------------------------------------------
Iteration 2188( 10) number of electron 520.0000205 magnetization
--------------------------------------------
Iteration 2188( 11) number of electron 520.0000205 magnetization
--------------------------------------------
Iteration 2188( 12) number of electron 520.0000205 magnetization
--------------------------------------------
Iteration 2188( 13) number of electron 520.0000205 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -3.6307659 -5.8907206 -6.8526336 0.0888328 1.6303253 3.3268471
in kB -6.7851946 -11.0086101 -12.8062382 0.1660113 3.0467606 6.2172296
external PRESSURE = -10.2000143 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.48 kB
total pressure = -2.72 kB
Total+kin. 0.171 -2.805 -5.515 -0.717 3.183 5.314
energy-cutoff : 400.00
volume of cell : 857.33
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.85007 3.99445 0.10729 -0.635979 -0.491551 0.361949
1.55389 1.71721 1.41112 0.145835 0.394335 1.252436
3.76794 3.80164 2.83505 -1.815872 -0.633425 -1.685057
1.64321 1.75095 4.13397 -0.874166 -0.459982 -2.302644
3.87408 4.01738 5.47336 1.302348 0.376427 0.772070
1.56985 1.75325 6.72825 0.019048 1.326829 2.010369
3.80063 3.80699 8.13800 -0.044519 -1.258586 0.198022
1.58048 1.91882 9.43503 -0.709042 -1.194529 -1.191641
4.58349 8.77238 10.70181 0.500457 -1.671775 0.360037
2.01044 6.20311 1.44657 -0.565450 -0.429240 1.187178
4.19990 8.24423 2.73323 1.709935 -0.623468 0.963716
2.08803 6.15058 4.11239 -0.530875 1.739460 0.067709
4.71810 8.84788 5.41158 2.084531 -0.501020 -0.420236
1.91331 6.19059 6.61748 -0.938866 0.388840 0.874341
4.02792 8.25310 8.05145 0.254433 -1.818720 1.414853
2.00626 6.26532 9.50496 0.055347 -1.703455 0.189630
8.74455 4.44446 0.08399 -0.903963 -0.188489 0.441964
5.65222 1.82332 1.26552 -1.931689 -0.661607 2.997991
8.12213 3.95447 2.76795 1.584511 1.133622 -0.126128
6.02134 2.05462 4.06378 1.682756 -0.437274 0.942360
8.72100 4.47033 5.35954 0.849916 0.424617 -0.340671
6.14831 1.96404 6.70071 -0.432305 -0.349727 -0.610528
8.13404 4.06787 7.95612 -1.019748 -1.364460 0.857259
6.14146 1.85526 9.42413 -1.016871 2.208354 1.204079
9.26898 8.93547 0.09940 1.940881 1.225443 1.618021
6.10574 5.94804 1.13458 0.109000 0.657579 2.258857
9.15988 8.94818 2.90226 -0.879583 1.477849 -2.115768
6.95184 6.76981 3.80843 -1.130169 -0.679773 -0.588438
9.30599 9.04604 5.50032 -0.730720 -0.710382 -0.601337
6.05982 6.16062 6.34837 0.986590 0.391195 1.185024
9.03787 8.77957 8.20213 0.058767 -1.466406 -2.207136
6.73128 6.61313 9.14233 -0.083863 1.251195 -1.953626
0.79952 0.84690 5.48909 0.410768 0.653434 -0.032791
2.79532 4.58578 1.52652 1.499770 0.988318 -1.546715
4.37389 2.90306 1.29734 1.114832 -0.126295 1.472528
2.37641 2.47489 0.04646 -0.954915 -0.450284 0.844999
0.79039 0.87626 2.78054 1.708395 1.797268 0.479218
3.04881 4.72041 4.13431 -0.555238 -0.026893 0.689778
4.53228 3.01658 4.21215 0.722317 -0.988555 -0.556368
2.54859 2.45426 2.73080 -1.801447 0.159278 1.355447
0.63724 0.96860 0.07326 -0.723695 -0.932789 0.379890
2.85698 4.74119 6.72597 1.548287 -1.485326 -0.802338
4.63429 3.02012 6.72849 -0.821244 0.107793 1.225485
2.34943 2.58234 5.42598 0.764353 -0.489210 0.780278
0.76439 1.29131 8.09995 -0.143802 -0.072240 0.263869
2.87753 4.66264 9.60252 0.168952 0.317314 -0.516841
4.68137 2.96870 9.44901 -0.557449 1.431795 -0.121682
2.46723 2.67785 8.14446 0.884014 0.481345 -0.831033
0.94737 5.38781 5.37979 0.364300 -0.086281 -0.310314
2.85724 0.32907 1.45250 -0.167104 -0.070327 -0.983175
5.20207 7.57084 1.34507 -2.412004 2.210229 -0.485532
2.83555 6.80607 0.05796 0.448767 0.223295 1.823385
1.18037 5.71229 2.85198 -0.957717 -0.452973 -2.112834
2.88131 0.42908 4.14036 -0.059373 -0.380574 -0.173701
5.35323 7.86505 4.04756 -1.031242 0.523257 -0.314484
3.06439 7.06575 2.86528 -0.012822 -0.767608 -1.002495
0.88512 5.32114 0.12108 0.520294 1.271520 -0.175651
2.83674 0.36181 6.83433 0.054691 1.582884 -1.356668
5.07510 7.63853 6.63021 -0.235212 0.997234 -0.443495
2.79786 6.93744 5.44293 0.229472 -0.299948 -0.449886
1.10719 5.45249 8.06333 -0.711341 0.714619 0.799467
2.66937 0.28145 9.44913 0.110526 0.629476 -0.573206
5.17076 7.78137 9.23630 0.318200 0.226251 1.563310
2.96283 6.91513 8.17464 -0.597089 0.354172 -1.179285
5.28999 0.99440 5.44053 -1.213498 -1.185307 0.416668
7.63937 4.94159 1.29203 -0.783486 -0.396377 0.045740
9.19375 3.37440 1.50560 0.832954 -0.165766 -0.380116
6.60798 2.49551 0.22382 2.210768 0.727496 -2.291118
5.47212 1.08820 2.76917 -0.628614 0.376133 -1.711808
7.96253 5.23107 3.95914 -0.424477 -1.242557 -0.491590
9.20528 3.33884 4.19047 0.255624 -0.326378 -1.664732
6.86588 2.98632 2.85177 -1.492434 -0.599834 0.177383
4.99285 0.94664 10.67109 -0.157568 -0.878654 0.175073
7.68884 4.99744 6.58188 -0.663301 -0.092349 1.099637
9.25925 3.40305 6.72136 -0.635013 1.326628 0.752719
6.85701 2.79824 5.41037 -1.044285 -0.298026 0.227927
5.47560 0.93550 8.18153 -1.343287 1.337364 -1.940725
7.67598 5.16947 9.25927 1.828731 -1.252854 0.537813
9.11045 3.40015 9.48544 0.057229 1.678098 0.101840
6.81700 2.84728 8.09183 1.589064 1.217942 -0.163439
5.19131 5.13608 5.51294 -0.727456 0.036212 -0.607743
7.69917 8.87439 0.74164 -0.484655 -0.693126 0.586383
1.01246 7.82621 1.41858 -0.782576 -0.345996 0.509782
6.91127 6.85451 0.05040 0.744421 -0.345664 -2.149644
6.03453 5.94682 2.76288 0.073725 -0.413182 -0.394074
7.58795 0.80832 4.19466 -1.360070 0.400082 1.160561
0.95460 7.86802 4.04884 1.340858 -2.505581 3.239557
7.71839 7.73924 2.81328 2.164528 1.768914 -1.457599
5.08385 5.11972 0.26529 -0.643400 -0.869724 -0.970062
7.51599 0.72124 6.80549 0.266848 0.425711 -0.489067
9.55083 7.77002 6.64497 0.411578 -0.266842 -1.212217
7.20516 6.97242 5.37468 -1.241274 0.366254 1.648789
5.88939 5.85550 7.95883 1.174249 0.784092 -0.577212
7.55482 0.81406 9.43457 1.482895 -0.115694 0.130970
0.78041 7.51552 9.69987 -1.294471 -0.685534 -0.350094
7.54416 7.83869 8.25499 0.091793 -1.544684 1.162496
7.14050 8.43072 0.07010 -0.420040 -0.542845 -0.256728
1.39943 4.51316 8.01647 0.365256 -0.063261 0.150347
7.84901 1.12184 1.94581 0.130616 -1.135969 0.327626
1.54730 8.36201 8.11012 -0.956161 0.822329 -0.178078
4.80947 4.69607 2.78593 0.761639 0.349969 -0.538516
4.43198 5.01418 8.25157 0.884411 0.439186 -0.224177
7.47066 8.18543 1.59052 0.638076 0.143240 1.230808
6.60194 8.93419 8.21792 0.828083 -0.605728 -0.322131
-----------------------------------------------------------------------------------
total drift: 0.004197 0.019773 0.035062
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.7935693772 eV
energy without entropy= -740.8053600679 energy(sigma->0) = -740.79749961
d Force =-0.6940409E+00[-0.118E+02, 0.104E+02] d Energy =-0.7063855E+00 0.123E-01
d Force =-0.1854711E+02[-0.988E+02, 0.617E+02] d Ewald =-0.1124683E+02-0.730E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 405338 1
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 2189 -------------------------------------------
RANDOM_SEED = 569612804 405980 1
--------------------------------------- Ionic step 2190 -------------------------------------------
RANDOM_SEED = 569612804 406622 1
--------------------------------------- Ionic step 2191 -------------------------------------------
RANDOM_SEED = 569612804 407264 1
--------------------------------------- Ionic step 2192 -------------------------------------------
RANDOM_SEED = 569612804 407906 1
--------------------------------------- Ionic step 2193 -------------------------------------------
RANDOM_SEED = 569612804 408548 1
--------------------------------------- Ionic step 2194 -------------------------------------------
RANDOM_SEED = 569612804 409190 1
--------------------------------------- Ionic step 2195 -------------------------------------------
RANDOM_SEED = 569612804 409832 1
--------------------------------------- Ionic step 2196 -------------------------------------------
RANDOM_SEED = 569612804 410474 1
--------------------------------------- Ionic step 2197 -------------------------------------------
RANDOM_SEED = 569612804 411116 1
--------------------------------------- Ionic step 2198 -------------------------------------------
RANDOM_SEED = 569612804 411758 1
--------------------------------------- Ionic step 2199 -------------------------------------------
RANDOM_SEED = 569612804 412400 1
--------------------------------------- Ionic step 2200 -------------------------------------------
RANDOM_SEED = 569612804 413042 1
--------------------------------------- Ionic step 2201 -------------------------------------------
RANDOM_SEED = 569612804 413684 1
--------------------------------------- Ionic step 2202 -------------------------------------------
RANDOM_SEED = 569612804 414326 1
--------------------------------------- Ionic step 2203 -------------------------------------------
RANDOM_SEED = 569612804 414968 1
--------------------------------------- Ionic step 2204 -------------------------------------------
RANDOM_SEED = 569612804 415610 1
--------------------------------------- Ionic step 2205 -------------------------------------------
RANDOM_SEED = 569612804 416252 1
--------------------------------------- Ionic step 2206 -------------------------------------------
RANDOM_SEED = 569612804 416894 1
--------------------------------------- Ionic step 2207 -------------------------------------------
RANDOM_SEED = 569612804 417536 1
--------------------------------------- Ionic step 2208 -------------------------------------------
RANDOM_SEED = 569612804 418178 1
--------------------------------------- Ionic step 2209 -------------------------------------------
RANDOM_SEED = 569612804 418820 1
--------------------------------------- Ionic step 2210 -------------------------------------------
RANDOM_SEED = 569612804 419462 1
--------------------------------------- Ionic step 2211 -------------------------------------------
RANDOM_SEED = 569612804 420104 1
--------------------------------------- Ionic step 2212 -------------------------------------------
RANDOM_SEED = 569612804 420746 1
--------------------------------------- Ionic step 2213 -------------------------------------------
RANDOM_SEED = 569612804 421388 1
--------------------------------------- Ionic step 2214 -------------------------------------------
RANDOM_SEED = 569612804 422030 1
--------------------------------------- Ionic step 2215 -------------------------------------------
RANDOM_SEED = 569612804 422672 1
--------------------------------------- Ionic step 2216 -------------------------------------------
RANDOM_SEED = 569612804 423314 1
--------------------------------------- Ionic step 2217 -------------------------------------------
RANDOM_SEED = 569612804 423956 1
--------------------------------------- Ionic step 2218 -------------------------------------------
RANDOM_SEED = 569612804 424598 1
--------------------------------------- Ionic step 2219 -------------------------------------------
--------------------------------------------
Iteration 2219( 1) number of electron 520.0000205 magnetization
--------------------------------------------
Iteration 2219( 2) number of electron 520.0000205 magnetization
--------------------------------------------
Iteration 2219( 3) number of electron 520.0000205 magnetization
--------------------------------------------
Iteration 2219( 4) number of electron 519.9999933 magnetization
--------------------------------------------
Iteration 2219( 5) number of electron 519.9999932 magnetization
--------------------------------------------
Iteration 2219( 6) number of electron 519.9999933 magnetization
--------------------------------------------
Iteration 2219( 7) number of electron 519.9999933 magnetization
--------------------------------------------
Iteration 2219( 8) number of electron 519.9999933 magnetization
--------------------------------------------
Iteration 2219( 9) number of electron 519.9999933 magnetization
--------------------------------------------
Iteration 2219( 10) number of electron 519.9999933 magnetization
--------------------------------------------
Iteration 2219( 11) number of electron 519.9999933 magnetization
--------------------------------------------
Iteration 2219( 12) number of electron 519.9999933 magnetization
--------------------------------------------
Iteration 2219( 13) number of electron 519.9999933 magnetization
--------------------------------------------
Iteration 2219( 14) number of electron 519.9999933 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -6.9349293 -2.8080987 -6.5297226 -1.3335639 5.5128993 -7.9990343
in kB -12.9278508 -5.2347586 -12.1724787 -2.4859829 10.2769526 -14.9115178
external PRESSURE = -10.1116960 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.47 kB
total pressure = -2.64 kB
Total+kin. -6.160 3.278 -5.039 -3.298 9.244 -14.435
energy-cutoff : 400.00
volume of cell : 859.46
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.81374 3.92712 0.16538 -0.572641 -0.352154 -1.327182
1.46372 1.81939 1.42456 1.598364 -2.285205 1.305512
3.68774 3.86757 2.76604 0.301945 0.123919 2.128699
1.63087 1.79060 4.11533 0.066336 -1.064156 1.042635
3.91546 4.03221 5.51152 0.172065 -0.026139 -2.592897
1.68334 1.81964 6.77671 -0.554533 -0.592233 0.477678
3.87851 3.81435 8.26603 -1.581876 -1.810618 -2.037993
1.51310 1.74105 9.38158 0.785292 0.815084 1.914701
4.61710 8.77709 0.01218 -1.527745 0.091912 0.176814
1.88542 6.13607 1.41652 -1.081414 -0.570564 3.031867
4.10505 8.15953 2.64243 1.260784 2.090404 -0.369602
2.05720 6.22701 4.15793 -0.717344 -0.795558 -2.114496
4.70691 8.74647 5.30380 -0.329277 0.654762 0.885055
1.96570 6.18736 6.65039 -0.335537 -0.231229 1.209220
4.03283 8.27930 8.06399 0.272031 -0.387414 -1.206330
2.03216 6.32547 9.60333 -0.660015 -0.881856 -1.047663
8.69353 4.49635 10.74133 0.876811 0.650077 0.643450
5.78201 1.91236 1.42422 -0.789536 -0.867392 1.293408
8.24164 3.86077 2.82171 -0.742905 0.028781 -1.084460
5.98844 2.00375 4.10684 -0.816137 -1.210075 -1.398184
8.75426 4.51062 5.38424 0.501131 -0.476070 -1.217044
6.11598 1.92484 6.63687 -0.808818 0.206905 1.472699
8.20791 4.04128 7.92017 -0.443494 -1.432829 2.474609
6.18760 1.99331 9.49272 0.903986 -1.434341 -0.127682
9.27889 8.87245 0.11101 -2.167845 -1.103109 1.139453
6.11421 5.77885 1.05090 0.327540 1.455178 0.414538
9.18890 8.88704 2.95589 1.603610 -1.228339 1.391431
6.69500 6.68894 3.86459 -0.148260 -0.443727 -0.462077
9.26655 9.00107 5.53929 2.766943 -0.533033 -0.502601
6.03444 6.12168 6.37575 -0.479387 0.855687 0.038300
8.91867 8.62937 8.10543 1.097980 0.061307 0.666527
6.75271 6.52011 9.09560 -0.063616 0.837571 0.367682
0.80206 0.86376 5.52445 0.002187 1.241514 0.050413
2.90365 4.60971 1.39978 -1.294001 1.066413 0.416338
4.35244 2.95068 1.45136 2.820717 -1.815436 -0.436308
2.35854 2.32602 0.06570 -0.792467 1.514612 -1.010343
0.80974 0.97612 2.87369 -1.486121 -0.533579 -0.789097
2.97677 4.64699 4.15771 -0.780962 1.057712 0.498943
4.46948 2.96552 4.14123 1.985079 -0.213785 0.141358
2.39065 2.52263 2.79066 0.350352 1.898783 -0.753253
0.53800 0.88847 0.13914 0.743147 1.187670 -0.576096
2.97174 4.69144 6.74483 -0.473854 0.645200 1.276200
4.71641 3.13292 6.72036 0.147313 -0.969358 1.921751
2.48164 2.52514 5.46736 -0.637703 -0.043039 -0.213282
0.76393 1.16280 8.04365 1.175842 2.480383 -0.451667
2.93604 4.75594 9.59721 0.354864 -1.448066 0.347320
4.76933 2.93208 9.50413 -1.963840 1.508842 0.134678
2.51498 2.64485 8.21863 0.727372 0.350589 -0.763814
0.94390 5.37873 5.32472 0.900400 0.585896 0.734099
2.78373 0.42589 1.46861 0.052779 -1.218630 -0.204899
5.08606 7.69134 1.19135 -0.679910 -0.746758 1.333750
2.76990 6.79351 0.21468 1.421397 1.021046 -1.404808
1.11605 5.55806 2.84255 0.545496 0.719550 -1.371863
2.78175 0.39116 4.10869 1.944357 -1.696970 0.326402
5.31482 7.79302 4.00308 -1.612318 0.582558 -1.246150
3.08548 6.92063 2.85811 -0.739023 -0.504046 -0.681866
0.92925 5.34876 0.11940 -2.314468 -1.309738 0.078858
2.94026 0.45885 6.81326 -0.223514 -0.133393 0.531930
5.04301 7.60659 6.57985 0.075881 0.762075 1.080995
2.89950 6.87808 5.47982 -0.596334 -0.213001 -0.747738
1.11680 5.44423 8.17648 0.316247 0.751841 -0.432293
2.66568 0.28161 9.48048 -0.254830 1.179884 -0.019836
5.10217 7.78382 9.26102 2.018145 -0.133849 0.970046
2.89149 7.05046 8.09836 -0.855250 -1.173794 0.289729
5.19018 0.88116 5.45972 0.803814 0.992097 0.295681
7.57629 4.91942 1.36380 1.445029 -1.557739 -1.328601
9.20365 3.33802 1.45428 -0.267819 0.781890 0.200122
6.78335 2.48475 0.23061 0.097239 0.702854 -0.299119
5.49154 0.97311 2.81022 -0.188210 1.394181 -0.783245
7.79469 4.99464 3.94625 -0.603090 1.514860 1.730490
9.22476 3.29930 4.20331 0.013245 0.172785 -0.304553
6.87131 2.85116 2.76312 -0.168730 -0.124269 0.246619
4.97804 0.99377 0.14562 0.117437 -0.917679 -1.447602
7.69048 4.99123 6.61646 -0.707892 0.025279 -0.306857
0.44494 3.28382 6.70308 -1.071118 -0.537117 0.414451
6.73720 2.80885 5.35264 0.283338 -0.435926 1.114392
5.51108 1.01763 8.11484 -0.815960 0.332420 -0.520945
7.67012 5.03150 9.32941 0.946417 0.359651 -0.293158
9.16412 3.43373 9.45238 0.883967 -0.225675 0.545083
6.89316 2.90814 8.09799 0.807460 0.052897 -0.808420
5.01691 5.38535 5.36734 1.148700 -1.779720 0.194560
7.68349 8.68109 0.84132 0.642138 0.289930 -2.845443
1.00311 7.80459 1.49577 -0.605612 -0.967046 0.124602
6.96837 6.79757 10.68085 -0.466209 -0.510039 -0.781025
5.98229 6.04885 2.61254 -0.137106 -0.092320 -0.403763
7.50027 0.66870 4.40096 -0.035099 0.373672 -1.636890
1.00630 7.72201 4.15185 -0.529223 0.882429 -0.728227
7.78093 7.62314 3.08961 2.092874 0.332054 0.670990
5.12124 4.96023 0.13484 -0.056467 0.147883 -0.067023
7.53636 0.72221 6.83441 -0.889743 -0.045184 -0.103029
9.65148 7.69845 6.54216 -1.271514 -0.160582 0.861789
7.03702 6.96916 5.37455 1.221163 -0.242843 2.124393
5.92856 5.78745 7.94393 0.172283 0.564982 -0.539659
7.60639 0.76373 9.42159 -0.667707 0.308093 0.668772
0.74703 7.46773 9.66463 -0.266295 -0.284198 1.308760
7.59428 7.64540 8.26127 -0.392646 -0.344986 -0.415367
7.07372 8.34394 0.05316 1.687150 0.612566 2.411845
1.57526 4.58543 8.36510 -0.271448 -0.115232 -0.454707
7.91592 0.85675 2.08910 -1.253400 1.378513 -0.889852
1.35657 8.42507 8.08930 -0.722251 -0.186101 -0.310508
4.76663 4.86968 2.77752 -0.979110 -1.357528 -0.136947
4.60625 4.91059 8.49951 1.157837 1.189789 -0.595097
7.43430 7.73080 2.22269 -0.682890 0.804672 -2.938831
6.62961 9.01442 8.00584 -0.060668 0.135722 0.356801
-----------------------------------------------------------------------------------
total drift: 0.001307 0.011704 -0.053958
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.1366232900 eV
energy without entropy= -740.1485299082 energy(sigma->0) = -740.14059216
d Force =-0.1054041E+01[-0.135E+02, 0.114E+02] d Energy =-0.6569461E+00-0.397E+00
d Force = 0.4620134E+02[-0.671E+02, 0.160E+03] d Ewald = 0.3126855E+02 0.149E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 425240 1
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 2220 -------------------------------------------
RANDOM_SEED = 569612804 425882 1
--------------------------------------- Ionic step 2221 -------------------------------------------
RANDOM_SEED = 569612804 426524 1
--------------------------------------- Ionic step 2222 -------------------------------------------
RANDOM_SEED = 569612804 427166 1
--------------------------------------- Ionic step 2223 -------------------------------------------
RANDOM_SEED = 569612804 427808 1
--------------------------------------- Ionic step 2224 -------------------------------------------
RANDOM_SEED = 569612804 428450 1
--------------------------------------- Ionic step 2225 -------------------------------------------
RANDOM_SEED = 569612804 429092 1
--------------------------------------- Ionic step 2226 -------------------------------------------
RANDOM_SEED = 569612804 429734 1
--------------------------------------- Ionic step 2227 -------------------------------------------
RANDOM_SEED = 569612804 430376 1
--------------------------------------- Ionic step 2228 -------------------------------------------
RANDOM_SEED = 569612804 431018 1
--------------------------------------- Ionic step 2229 -------------------------------------------
RANDOM_SEED = 569612804 431660 1
--------------------------------------- Ionic step 2230 -------------------------------------------
RANDOM_SEED = 569612804 432302 1
--------------------------------------- Ionic step 2231 -------------------------------------------
RANDOM_SEED = 569612804 432944 1
--------------------------------------- Ionic step 2232 -------------------------------------------
RANDOM_SEED = 569612804 433586 1
--------------------------------------- Ionic step 2233 -------------------------------------------
RANDOM_SEED = 569612804 434228 1
--------------------------------------- Ionic step 2234 -------------------------------------------
RANDOM_SEED = 569612804 434870 1
--------------------------------------- Ionic step 2235 -------------------------------------------
RANDOM_SEED = 569612804 435512 1
--------------------------------------- Ionic step 2236 -------------------------------------------
RANDOM_SEED = 569612804 436154 1
--------------------------------------- Ionic step 2237 -------------------------------------------
RANDOM_SEED = 569612804 436796 1
--------------------------------------- Ionic step 2238 -------------------------------------------
RANDOM_SEED = 569612804 437438 1
--------------------------------------- Ionic step 2239 -------------------------------------------
RANDOM_SEED = 569612804 438080 1
--------------------------------------- Ionic step 2240 -------------------------------------------
RANDOM_SEED = 569612804 438722 1
--------------------------------------- Ionic step 2241 -------------------------------------------
RANDOM_SEED = 569612804 439364 1
--------------------------------------- Ionic step 2242 -------------------------------------------
RANDOM_SEED = 569612804 440006 1
--------------------------------------- Ionic step 2243 -------------------------------------------
RANDOM_SEED = 569612804 440648 1
--------------------------------------- Ionic step 2244 -------------------------------------------
RANDOM_SEED = 569612804 441290 1
--------------------------------------- Ionic step 2245 -------------------------------------------
RANDOM_SEED = 569612804 441932 1
--------------------------------------- Ionic step 2246 -------------------------------------------
RANDOM_SEED = 569612804 442574 1
--------------------------------------- Ionic step 2247 -------------------------------------------
RANDOM_SEED = 569612804 443216 1
--------------------------------------- Ionic step 2248 -------------------------------------------
RANDOM_SEED = 569612804 443858 1
--------------------------------------- Ionic step 2249 -------------------------------------------
RANDOM_SEED = 569612804 444500 1
--------------------------------------- Ionic step 2250 -------------------------------------------
RANDOM_SEED = 569612804 445142 1
--------------------------------------- Ionic step 2251 -------------------------------------------
RANDOM_SEED = 569612804 445784 1
--------------------------------------- Ionic step 2252 -------------------------------------------
RANDOM_SEED = 569612804 446426 1
--------------------------------------- Ionic step 2253 -------------------------------------------
RANDOM_SEED = 569612804 447068 1
--------------------------------------- Ionic step 2254 -------------------------------------------
RANDOM_SEED = 569612804 447710 1
--------------------------------------- Ionic step 2255 -------------------------------------------
RANDOM_SEED = 569612804 448352 1
--------------------------------------- Ionic step 2256 -------------------------------------------
RANDOM_SEED = 569612804 448994 1
--------------------------------------- Ionic step 2257 -------------------------------------------
RANDOM_SEED = 569612804 449636 1
--------------------------------------- Ionic step 2258 -------------------------------------------
RANDOM_SEED = 569612804 450278 1
--------------------------------------- Ionic step 2259 -------------------------------------------
RANDOM_SEED = 569612804 450920 1
--------------------------------------- Ionic step 2260 -------------------------------------------
RANDOM_SEED = 569612804 451562 1
--------------------------------------- Ionic step 2261 -------------------------------------------
RANDOM_SEED = 569612804 452204 1
--------------------------------------- Ionic step 2262 -------------------------------------------
RANDOM_SEED = 569612804 452846 1
--------------------------------------- Ionic step 2263 -------------------------------------------
RANDOM_SEED = 569612804 453488 1
--------------------------------------- Ionic step 2264 -------------------------------------------
RANDOM_SEED = 569612804 454130 1
--------------------------------------- Ionic step 2265 -------------------------------------------
RANDOM_SEED = 569612804 454772 1
--------------------------------------- Ionic step 2266 -------------------------------------------
RANDOM_SEED = 569612804 455414 1
--------------------------------------- Ionic step 2267 -------------------------------------------
RANDOM_SEED = 569612804 456056 1
--------------------------------------- Ionic step 2268 -------------------------------------------
RANDOM_SEED = 569612804 456698 1
--------------------------------------- Ionic step 2269 -------------------------------------------
RANDOM_SEED = 569612804 457340 1
--------------------------------------- Ionic step 2270 -------------------------------------------
RANDOM_SEED = 569612804 457982 1
--------------------------------------- Ionic step 2271 -------------------------------------------
RANDOM_SEED = 569612804 458624 1
--------------------------------------- Ionic step 2272 -------------------------------------------
RANDOM_SEED = 569612804 459266 1
--------------------------------------- Ionic step 2273 -------------------------------------------
RANDOM_SEED = 569612804 459908 1
--------------------------------------- Ionic step 2274 -------------------------------------------
RANDOM_SEED = 569612804 460550 1
--------------------------------------- Ionic step 2275 -------------------------------------------
RANDOM_SEED = 569612804 461192 1
--------------------------------------- Ionic step 2276 -------------------------------------------
RANDOM_SEED = 569612804 461834 1
--------------------------------------- Ionic step 2277 -------------------------------------------
RANDOM_SEED = 569612804 462476 1
--------------------------------------- Ionic step 2278 -------------------------------------------
RANDOM_SEED = 569612804 463118 1
--------------------------------------- Ionic step 2279 -------------------------------------------
RANDOM_SEED = 569612804 463760 1
--------------------------------------- Ionic step 2280 -------------------------------------------
RANDOM_SEED = 569612804 464402 1
--------------------------------------- Ionic step 2281 -------------------------------------------
RANDOM_SEED = 569612804 465044 1
--------------------------------------- Ionic step 2282 -------------------------------------------
RANDOM_SEED = 569612804 465686 1
--------------------------------------- Ionic step 2283 -------------------------------------------
RANDOM_SEED = 569612804 466328 1
--------------------------------------- Ionic step 2284 -------------------------------------------
RANDOM_SEED = 569612804 466970 1
--------------------------------------- Ionic step 2285 -------------------------------------------
RANDOM_SEED = 569612804 467612 1
--------------------------------------- Ionic step 2286 -------------------------------------------
RANDOM_SEED = 569612804 468254 1
--------------------------------------- Ionic step 2287 -------------------------------------------
RANDOM_SEED = 569612804 468896 1
--------------------------------------- Ionic step 2288 -------------------------------------------
RANDOM_SEED = 569612804 469538 1
--------------------------------------- Ionic step 2289 -------------------------------------------
RANDOM_SEED = 569612804 470180 1
--------------------------------------- Ionic step 2290 -------------------------------------------
RANDOM_SEED = 569612804 470822 1
--------------------------------------- Ionic step 2291 -------------------------------------------
RANDOM_SEED = 569612804 471464 1
--------------------------------------- Ionic step 2292 -------------------------------------------
--------------------------------------------
Iteration 2292( 1) number of electron 519.9999933 magnetization
--------------------------------------------
Iteration 2292( 2) number of electron 519.9999933 magnetization
--------------------------------------------
Iteration 2292( 3) number of electron 519.9999933 magnetization
--------------------------------------------
Iteration 2292( 4) number of electron 519.9999975 magnetization
--------------------------------------------
Iteration 2292( 5) number of electron 519.9999974 magnetization
--------------------------------------------
Iteration 2292( 6) number of electron 519.9999973 magnetization
--------------------------------------------
Iteration 2292( 7) number of electron 519.9999973 magnetization
--------------------------------------------
Iteration 2292( 8) number of electron 519.9999973 magnetization
--------------------------------------------
Iteration 2292( 9) number of electron 519.9999973 magnetization
--------------------------------------------
Iteration 2292( 10) number of electron 519.9999973 magnetization
--------------------------------------------
Iteration 2292( 11) number of electron 519.9999973 magnetization
--------------------------------------------
Iteration 2292( 12) number of electron 519.9999973 magnetization
--------------------------------------------
Iteration 2292( 13) number of electron 519.9999973 magnetization
--------------------------------------------
Iteration 2292( 14) number of electron 519.9999973 magnetization
--------------------------------------------
Iteration 2292( 15) number of electron 519.9999973 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -5.9643522 1.1507945 9.2868714 -2.0749965 -6.8787462 -3.3544720
in kB -11.1934077 2.1597168 17.4288398 -3.8941836 -12.9094677 -6.2953983
external PRESSURE = 2.7983830 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.61 kB
total pressure = 9.41 kB
Total+kin. -5.743 10.292 23.684 -2.878 -13.309 -5.924
energy-cutoff : 400.00
volume of cell : 853.71
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.75273 3.69938 0.07169 0.150970 2.687923 2.302522
1.56117 1.69044 1.42975 0.909028 -0.149037 1.247758
3.76309 3.76668 2.86736 -1.498958 -0.764395 -0.553984
1.63145 1.61339 4.05727 0.939820 1.878385 2.218885
4.02509 3.84559 5.53418 -0.494315 -0.041630 -2.674204
1.67082 1.72073 6.80166 1.533513 1.844759 -3.802234
3.82416 3.82187 8.06102 0.594478 0.019416 0.898471
1.59250 1.73348 9.39044 0.075279 0.620302 -0.645815
4.53257 8.51892 0.12335 -0.171145 1.036020 -1.199893
2.03763 6.16833 1.53537 -0.622590 -1.121575 -0.138586
4.21398 8.07558 2.76125 -0.575767 1.224461 1.030061
2.03825 6.03660 4.16548 -0.574021 0.364621 -0.538595
4.78192 8.69066 5.41267 -0.213634 -0.557925 -0.494369
1.96398 6.02093 6.73297 -0.074129 0.912335 -1.263926
4.07722 8.12699 8.08373 0.710664 -0.765560 -0.734414
2.01022 6.11332 9.58017 -1.005155 -0.295111 -0.527342
8.72074 4.33859 0.14327 0.839161 0.657355 -0.006537
5.85148 1.87875 1.52274 -1.499832 -0.236477 -0.083343
8.23443 3.82051 2.75471 -0.767652 -0.073819 1.407896
6.09894 1.79036 4.11641 0.037978 -0.043088 1.193382
8.69954 4.32526 5.42388 2.145716 -0.258238 -0.855281
6.14803 1.76410 6.72598 -0.162091 -0.431687 0.486604
8.14077 3.85591 8.04750 -0.309181 -1.187573 1.332575
6.04444 1.85613 9.53630 -0.297770 -0.715640 -0.619384
9.25744 8.83627 0.25060 0.255095 -2.254797 -0.701049
6.13895 5.62926 1.09351 -1.570563 0.070595 0.403575
9.28343 8.79992 3.00850 0.231275 -2.043070 0.200212
6.97220 6.55981 3.84123 -0.764592 0.556806 0.630382
9.38339 8.79513 5.55952 -0.389153 1.349396 0.975787
6.19388 5.99231 6.47250 -0.783632 -0.146286 -1.129928
8.97568 8.50295 8.25779 -0.055196 -0.638869 -1.422353
6.79627 6.49891 9.19831 -1.027055 -0.518606 -0.130128
0.78890 0.78039 5.55834 0.134431 0.658103 -1.032323
2.98242 4.64806 1.43924 0.473195 -0.602241 -0.451949
4.44807 2.85924 1.50949 0.859594 -1.295490 -1.825573
2.33437 2.41027 0.07290 -0.057159 0.223322 0.257118
0.90742 0.85302 2.78265 -1.538775 -0.778638 0.047625
3.13641 4.68063 4.25704 -0.101952 -1.104752 -1.497120
4.61651 2.81310 4.14045 -0.047396 0.939934 0.806299
2.41977 2.53308 2.71716 -0.558304 0.097570 1.070815
0.54948 0.89041 0.14391 0.907922 0.115757 -0.169241
2.97858 4.52111 6.72693 -0.612467 0.741350 0.059229
4.64730 2.83918 6.73313 0.312962 -0.493724 1.551234
2.37601 2.51220 5.34944 -0.433678 -0.973436 1.339965
0.86324 1.20610 8.02755 -2.134768 -0.692155 2.825488
2.91927 4.63480 9.41623 0.647722 -0.343227 2.048451
4.59926 2.97196 9.45616 1.163719 -1.891237 -0.469137
2.51331 2.61184 8.14634 0.690754 0.161887 -0.513244
0.99790 5.24964 5.41089 -1.839292 -1.345161 -0.305229
2.80077 0.33060 1.42245 -0.483257 0.640494 -0.317019
4.89437 7.49490 1.36532 2.055188 -0.970279 -1.106656
2.76021 6.84898 0.10432 0.371120 -0.268262 1.117752
1.17020 5.47453 2.80093 -0.025354 0.044714 1.252611
2.87494 0.36806 4.09417 1.066003 -1.511560 0.008387
5.33020 7.69692 4.02671 -0.635982 0.140945 0.714284
2.99891 6.93147 2.82709 0.299565 -0.312291 0.457225
0.92149 5.20930 0.25861 -0.081079 0.213037 -1.406929
2.94673 0.38938 6.73745 0.219205 -0.675236 0.909762
5.14696 7.51697 6.66517 -0.472901 0.222601 0.216001
2.79030 6.75044 5.50593 0.631787 0.492290 -0.215322
1.17128 5.34695 8.12187 -1.777135 1.867273 0.156951
2.74447 0.24667 9.36948 -0.296655 0.813037 0.639697
5.16094 7.58055 9.34734 -0.204837 0.888513 0.360500
2.93346 6.86125 8.09489 -0.951302 0.126132 0.047031
5.26236 0.82170 5.44402 0.517997 -0.272362 0.201753
7.63520 4.85861 1.36587 0.602427 -1.762822 0.096270
9.20524 3.31275 1.53810 1.862983 -1.399710 -1.707085
6.76030 2.41326 0.24482 -0.150661 0.480366 -0.114926
5.44656 0.92120 2.83419 0.155269 -0.142750 -1.188530
7.79157 4.92798 3.99090 -0.069163 0.562969 0.809747
9.20189 3.19026 4.11102 -0.186579 0.309370 0.423708
6.93892 2.67634 2.69957 -0.144403 0.831603 1.365710
5.01432 0.81972 0.07500 -0.759350 -0.582382 -0.282981
7.64696 4.80404 6.69646 -0.298081 0.558324 -0.409482
9.32412 3.37887 6.80508 -0.483065 0.194706 0.323445
6.86213 2.56122 5.47524 -0.098954 0.968267 -1.262430
5.47193 0.89122 8.10934 -0.615350 -0.504805 0.655673
7.70710 4.92781 9.43662 1.073615 0.451250 -0.805380
9.23027 3.34224 9.52847 0.635691 -0.388626 -1.050077
6.89699 2.68196 8.18842 0.472180 1.458161 -0.684702
5.23189 4.97604 5.54466 2.195204 2.221286 0.950886
7.70996 8.77921 1.08945 -0.987840 -0.248865 -3.620479
0.91655 7.60569 1.57674 -0.487771 1.516710 -1.345383
6.90819 6.69814 0.10939 0.206732 1.206192 1.198536
6.07896 5.98266 2.63667 -0.487790 -0.564865 0.592383
7.59592 0.56874 4.29443 -0.538293 1.287055 0.178279
1.02243 7.68754 4.14300 0.935932 -1.097850 1.265815
7.89687 7.55072 3.02564 1.311477 0.960670 -0.948578
5.13137 4.82326 0.11119 0.839530 1.103465 0.997502
7.51600 0.59217 6.83846 0.326955 -0.340350 -0.383303
9.54744 7.56386 6.62448 0.867732 -1.469958 1.216276
7.25085 6.87456 5.45902 -1.467844 -1.141256 -0.198480
6.03206 5.72748 8.07170 0.329440 0.205037 -1.916633
7.53079 0.63693 9.45361 0.724839 0.060272 1.427201
9.62262 7.57600 9.75187 -0.166704 0.750945 0.690266
7.54042 7.57177 8.30354 1.349506 1.301429 -0.805361
7.04764 8.19656 0.53340 0.737032 0.367390 0.081177
1.25788 4.39740 8.17713 0.623990 -1.417339 0.064957
8.05206 0.92306 2.11750 -0.545104 0.684920 -0.924607
1.35101 8.45271 8.08552 -0.361114 -0.439462 0.192240
4.85163 4.56474 2.75941 1.438548 1.272198 0.054917
4.76587 4.93803 8.16224 -1.662485 -1.916550 -0.194205
7.65089 8.18689 1.92206 -0.107277 -1.381663 2.054732
6.77092 8.87657 8.25812 -0.726848 0.218127 -0.403175
-----------------------------------------------------------------------------------
total drift: 0.009826 0.007358 -0.020897
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.3488746716 eV
energy without entropy= -741.3739971528 energy(sigma->0) = -741.35724883
d Force = 0.9677600E+00[-0.114E+02, 0.133E+02] d Energy = 0.1212251E+01-0.244E+00
d Force =-0.2656009E+02[-0.148E+03, 0.949E+02] d Ewald = 0.2075052E+02-0.473E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 472106 1
maximum distance moved by ions : 0.86E-02
--------------------------------------- Ionic step 2293 -------------------------------------------
RANDOM_SEED = 569612804 472748 1
--------------------------------------- Ionic step 2294 -------------------------------------------
RANDOM_SEED = 569612804 473390 1
--------------------------------------- Ionic step 2295 -------------------------------------------
RANDOM_SEED = 569612804 474032 1
--------------------------------------- Ionic step 2296 -------------------------------------------
RANDOM_SEED = 569612804 474674 1
--------------------------------------- Ionic step 2297 -------------------------------------------
RANDOM_SEED = 569612804 475316 1
--------------------------------------- Ionic step 2298 -------------------------------------------
RANDOM_SEED = 569612804 475958 1
--------------------------------------- Ionic step 2299 -------------------------------------------
RANDOM_SEED = 569612804 476600 1
--------------------------------------- Ionic step 2300 -------------------------------------------
RANDOM_SEED = 569612804 477242 1
--------------------------------------- Ionic step 2301 -------------------------------------------
RANDOM_SEED = 569612804 477884 1
--------------------------------------- Ionic step 2302 -------------------------------------------
RANDOM_SEED = 569612804 478526 1
--------------------------------------- Ionic step 2303 -------------------------------------------
--------------------------------------------
Iteration 2303( 1) number of electron 519.9999973 magnetization
--------------------------------------------
Iteration 2303( 2) number of electron 519.9999973 magnetization
--------------------------------------------
Iteration 2303( 3) number of electron 519.9999973 magnetization
--------------------------------------------
Iteration 2303( 4) number of electron 519.9999895 magnetization
--------------------------------------------
Iteration 2303( 5) number of electron 519.9999898 magnetization
--------------------------------------------
Iteration 2303( 6) number of electron 519.9999899 magnetization
--------------------------------------------
Iteration 2303( 7) number of electron 519.9999899 magnetization
--------------------------------------------
Iteration 2303( 8) number of electron 519.9999899 magnetization
--------------------------------------------
Iteration 2303( 9) number of electron 519.9999899 magnetization
--------------------------------------------
Iteration 2303( 10) number of electron 519.9999899 magnetization
--------------------------------------------
Iteration 2303( 11) number of electron 519.9999899 magnetization
--------------------------------------------
Iteration 2303( 12) number of electron 519.9999899 magnetization
--------------------------------------------
Iteration 2303( 13) number of electron 519.9999899 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -14.4099481 -9.4193600 9.8925555 -5.9426145 7.4346752 -1.4130743
in kB -27.0416075 -17.6763049 18.5643002 -11.1518687 13.9518593 -2.6517653
external PRESSURE = -8.7178707 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.30 kB
total pressure = -1.41 kB
Total+kin. -20.179 -9.465 25.404 -9.923 13.250 -3.463
energy-cutoff : 400.00
volume of cell : 853.77
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.75930 3.79623 0.13260 0.759954 0.240528 -1.740239
1.56780 1.73660 1.47469 0.803089 -1.681213 0.300381
3.75817 3.83318 2.79513 -1.921646 -2.364348 0.906388
1.66679 1.67384 4.10324 0.027123 -0.895253 0.378845
4.07065 3.81574 5.43055 -0.455151 1.755037 2.665993
1.60582 1.76342 6.73321 -0.652300 -1.214071 1.680863
3.81545 3.63717 8.08052 1.945606 1.938936 -0.083668
1.53762 1.73534 9.39529 0.470967 -0.705540 -0.552572
4.64950 8.66906 10.69409 -0.047642 -1.256011 1.529343
1.97794 6.10774 1.56969 0.281754 0.015708 0.345139
4.26101 8.07910 2.77889 -0.228758 0.274498 -0.963484
1.96111 6.00368 4.18771 1.038106 0.807930 0.389063
4.80238 8.61171 5.41512 -0.427114 1.074475 0.784280
1.95270 6.04774 6.72664 0.724251 0.100231 -1.397322
4.08938 8.07844 8.05027 -0.264103 -0.335453 0.238454
1.96050 6.08258 9.65806 0.639812 0.611654 -1.058447
8.75207 4.27278 0.16081 1.471593 0.715859 -0.977839
5.82276 1.93115 1.49860 1.131488 -1.045747 -0.356944
8.22502 3.77369 2.79270 -0.655183 0.537988 0.224354
6.05847 1.74568 4.19282 0.902009 0.688508 -0.217624
8.68970 4.29453 5.43053 -0.201518 -0.152253 -0.284679
6.23274 1.74920 6.78715 -1.171772 0.712745 -0.016303
8.23292 3.91236 8.10024 -1.419656 -0.448005 -1.029557
6.10848 1.85484 9.50313 -0.206098 -0.311647 0.905909
9.31823 8.71164 0.22000 0.008110 2.429674 1.121296
6.08773 5.62023 1.19269 0.215457 2.514468 0.631588
9.25262 8.73576 3.00087 0.241353 0.822071 0.512616
6.96208 6.56024 3.92444 -0.076961 0.020401 -3.581425
9.39293 8.78498 5.62999 0.286976 0.205892 -0.818974
6.13662 6.00360 6.38383 0.948985 -0.073392 3.028558
9.02862 8.44422 8.27705 -2.291680 0.160600 -0.010309
6.77020 6.49508 9.21170 -1.574563 -0.918583 -0.695580
0.81901 0.77905 5.41878 -0.553651 -0.040766 1.242408
2.93270 4.53565 1.44547 -0.003491 0.808663 0.468363
4.48754 2.88512 1.38245 -0.287080 -0.945262 0.572158
2.32436 2.39533 0.09124 0.414421 0.615627 -0.456903
0.87487 0.87956 2.82239 -0.176817 -0.600383 0.133301
3.15894 4.61462 4.19648 -0.809694 0.674859 -0.946119
4.54413 2.83523 4.19853 1.887596 -1.040490 -1.254169
2.41953 2.55307 2.82632 0.203473 0.135571 -0.466101
0.58860 0.87673 0.11595 -0.056037 -0.919466 -0.016858
2.99647 4.47703 6.68877 -0.454784 0.689338 0.313227
4.68836 2.75471 6.85037 -0.204490 0.859218 -1.762087
2.32651 2.48443 5.44694 0.844984 0.355368 -1.432591
0.74249 1.14889 8.05390 0.811177 0.064855 -0.053973
2.91662 4.62541 9.49883 0.510829 -0.638350 0.243830
4.66660 2.85079 9.45095 -0.969425 1.596984 0.737957
2.52943 2.52220 8.11741 -0.952184 -0.166275 0.194373
0.96712 5.08268 5.39410 0.366033 1.057576 -0.108806
2.90846 0.38362 1.43337 -0.795875 -0.105118 0.457370
5.01688 7.45425 1.30104 -0.467637 1.047101 0.614634
2.77604 6.76291 0.23025 -0.036541 -0.506663 -0.503179
1.16567 5.38516 2.87707 -0.298460 0.311992 -1.277851
2.96505 0.27381 4.11385 -1.072917 1.153077 -0.346330
5.37923 7.71508 4.10777 0.231557 -1.084667 -1.180424
3.01779 6.91843 2.87665 -0.211277 -0.697867 -0.610826
1.00672 5.14208 0.18585 -2.207475 -0.716548 0.907466
2.96737 0.39685 6.73456 0.048838 -1.338876 0.845658
5.11684 7.45985 6.68216 -0.564773 1.099164 -0.365924
2.85318 6.73823 5.45260 -1.097597 -0.869321 0.862640
1.04513 5.39368 8.10586 0.424491 -0.989008 0.401928
2.74593 0.17935 9.40650 -1.020607 1.387060 -0.798965
5.12522 7.52544 9.37609 0.886652 0.518260 -0.687500
2.80416 6.89816 8.07422 0.942864 -0.065036 0.470278
5.31854 0.80875 5.48722 -0.078570 -0.811921 0.062623
7.77371 4.78173 1.42665 -2.339138 0.442513 0.227723
0.28088 2.96421 1.39670 -0.362919 -0.203682 0.908217
6.85921 2.49218 0.24177 -1.740445 -0.683803 -0.077987
5.44512 0.94364 2.78593 0.260874 0.079125 0.052005
7.70175 4.91089 4.06907 0.646069 0.647345 -0.061008
9.13044 3.23736 4.08789 1.795207 -1.158589 1.188769
6.83814 2.79141 2.81648 -0.212284 -0.251585 -0.225619
5.05720 0.87284 10.63235 1.498206 0.730794 0.867583
7.66018 4.86939 6.69908 1.104115 -0.542877 0.101005
9.24035 3.25346 6.77550 -0.022952 0.956716 0.259157
6.89041 2.59997 5.49693 -1.013842 -0.319565 -0.655319
5.41403 0.87093 8.18631 1.625342 -0.950192 -0.357872
7.84688 5.04214 9.44557 -0.108607 -1.049919 -0.623555
9.30167 3.34897 9.41603 -0.293023 0.480083 0.924633
6.86660 2.81129 8.11246 1.171214 -0.539879 1.246632
5.28291 5.03349 5.50605 -1.071747 -1.317212 -0.902591
7.79091 8.75193 0.94441 -0.932283 -3.040578 1.725385
0.87699 7.58979 1.52060 0.791683 0.227896 1.236356
6.93345 6.69112 0.18749 0.222395 -0.671881 -0.368538
6.05202 6.02080 2.74821 -0.512437 -1.677812 -1.430445
7.64785 0.60965 4.36684 -0.754693 -0.104946 -0.915414
0.95799 7.54368 4.18244 0.160911 0.753230 0.327689
7.97121 7.47734 3.01950 0.232124 1.063505 -1.165435
5.09102 4.95924 0.13617 0.334671 -0.629078 0.254542
7.55310 0.53740 6.92395 0.610359 -0.014460 -1.142209
9.59004 7.44960 6.62273 0.172805 0.545502 -0.008399
7.15501 6.86617 5.41665 0.677970 0.832570 3.612433
5.98283 5.76465 7.99051 1.079861 0.227516 0.729675
7.50058 0.53744 9.54099 1.471000 1.290929 -2.239185
9.68548 7.53933 9.91239 0.076470 -1.062128 -2.170645
7.66035 7.49023 8.33386 0.139757 0.557937 -0.298865
7.27112 7.91441 0.50156 -0.204944 0.629955 -0.195371
1.44872 4.49154 8.18058 -0.114116 -0.154166 0.036921
7.99426 1.02239 2.01369 0.335881 -1.240373 1.296388
1.35386 8.17377 8.12510 0.929359 0.570794 0.154994
4.89098 4.54652 2.60746 1.725626 1.194449 0.228457
4.62019 4.86108 8.15105 -0.688365 -1.589996 0.101612
7.88562 7.98793 1.87110 -1.455940 0.363920 0.197477
6.73993 8.88810 8.44703 -0.795834 0.524401 -0.957216
-----------------------------------------------------------------------------------
total drift: -0.005649 -0.019160 -0.000311
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.9990834578 eV
energy without entropy= -741.0106894998 energy(sigma->0) = -741.00295214
d Force =-0.3647454E+00[-0.118E+02, 0.111E+02] d Energy =-0.3497912E+00-0.150E-01
d Force = 0.5666130E+02[-0.514E+02, 0.165E+03] d Ewald = 0.5593058E+02 0.731E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 479168 1
maximum distance moved by ions : 0.85E-02
--------------------------------------- Ionic step 2304 -------------------------------------------
RANDOM_SEED = 569612804 479810 1
--------------------------------------- Ionic step 2305 -------------------------------------------
RANDOM_SEED = 569612804 480452 1
--------------------------------------- Ionic step 2306 -------------------------------------------
RANDOM_SEED = 569612804 481094 1
--------------------------------------- Ionic step 2307 -------------------------------------------
RANDOM_SEED = 569612804 481736 1
--------------------------------------- Ionic step 2308 -------------------------------------------
RANDOM_SEED = 569612804 482378 1
--------------------------------------- Ionic step 2309 -------------------------------------------
RANDOM_SEED = 569612804 483020 1
--------------------------------------- Ionic step 2310 -------------------------------------------
RANDOM_SEED = 569612804 483662 1
--------------------------------------- Ionic step 2311 -------------------------------------------
RANDOM_SEED = 569612804 484304 1
--------------------------------------- Ionic step 2312 -------------------------------------------
RANDOM_SEED = 569612804 484946 1
--------------------------------------- Ionic step 2313 -------------------------------------------
--------------------------------------------
Iteration 2313( 1) number of electron 519.9999899 magnetization
--------------------------------------------
Iteration 2313( 2) number of electron 519.9999899 magnetization
--------------------------------------------
Iteration 2313( 3) number of electron 519.9999899 magnetization
--------------------------------------------
Iteration 2313( 4) number of electron 520.0000041 magnetization
--------------------------------------------
Iteration 2313( 5) number of electron 520.0000041 magnetization
--------------------------------------------
Iteration 2313( 6) number of electron 520.0000042 magnetization
--------------------------------------------
Iteration 2313( 7) number of electron 520.0000042 magnetization
--------------------------------------------
Iteration 2313( 8) number of electron 520.0000042 magnetization
--------------------------------------------
Iteration 2313( 9) number of electron 520.0000042 magnetization
--------------------------------------------
Iteration 2313( 10) number of electron 520.0000042 magnetization
--------------------------------------------
Iteration 2313( 11) number of electron 520.0000042 magnetization
--------------------------------------------
Iteration 2313( 12) number of electron 520.0000042 magnetization
--------------------------------------------
Iteration 2313( 13) number of electron 520.0000042 magnetization
--------------------------------------------
Iteration 2313( 14) number of electron 520.0000042 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -13.9716914 5.9432491 11.1527563 3.4068949 6.6938897 -0.5186875
in kB -26.2180241 11.1525687 20.9282632 6.3930737 12.5611535 -0.9733225
external PRESSURE = 1.9542693 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.12 kB
total pressure = 9.07 kB
Total+kin. -18.798 17.861 28.157 6.367 12.548 -0.836
energy-cutoff : 400.00
volume of cell : 853.81
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.90673 3.94618 10.68111 0.927322 -0.200643 3.471559
1.58631 1.73359 1.55788 0.551911 -0.727812 -1.775684
3.74382 3.81354 2.76271 -0.019447 -2.365324 -0.345855
1.64202 1.66010 4.13916 -0.682808 -0.630277 -1.023668
4.01175 3.88025 5.48022 -0.127282 0.766132 -1.021606
1.58401 1.75030 6.75706 -0.031385 -0.058783 1.140136
3.95340 3.51829 8.09166 -2.001664 2.120535 0.026023
1.58161 1.66415 9.42824 0.404006 0.822109 -0.094081
4.55697 8.55464 0.09688 1.023246 0.647991 0.233231
1.96074 6.02214 1.56348 0.692310 0.960659 -0.937714
4.17614 8.10312 2.79344 1.491765 0.437379 -0.758229
1.98653 5.95081 4.19028 -0.700209 0.612131 -0.915454
4.76543 8.65418 5.41910 0.138575 -1.056217 -0.452908
1.90513 6.06499 6.72137 0.132955 -1.357414 -0.023371
4.02727 8.03904 7.95911 1.403998 -0.444779 2.948938
1.99054 6.08295 9.58815 -0.456752 -0.965496 -0.262422
8.94873 4.30574 10.73407 -3.518861 -0.338897 2.022218
5.89827 1.89831 1.47089 -1.286376 0.372402 0.562593
8.19798 3.76990 2.86888 -1.181080 0.080436 -1.899175
5.97000 1.69844 4.18269 1.190867 1.012286 -1.396811
8.72210 4.25781 5.49397 -0.179555 -0.098608 -2.674140
6.17515 1.82144 6.75729 -0.352049 -1.234696 0.897337
8.19799 3.92405 8.06672 -0.056936 -1.096892 0.579461
6.12222 1.81231 9.51613 0.448783 -1.070681 0.067464
9.33816 8.70180 0.22342 0.037249 0.386458 0.426014
6.07877 5.70497 1.21449 1.229646 0.144030 -0.057576
9.22734 8.68350 3.09405 -0.039095 1.773353 -1.767027
6.98328 6.60120 3.91822 -0.120434 1.118926 0.533127
9.39528 8.81581 5.63156 -0.566343 -0.531141 -0.244132
6.16334 5.96168 6.43380 1.085146 1.337282 -0.683045
8.94274 8.43502 8.23254 0.939876 -0.106443 -0.600588
6.68738 6.41031 9.21391 0.592447 1.009581 -0.852506
0.76967 0.79760 5.48767 0.718969 0.181123 0.354267
2.89242 4.54457 1.45312 0.958530 -0.166774 -0.614209
4.48219 2.87971 1.34458 0.091403 -0.403377 0.589933
2.30161 2.40806 0.10838 -0.057562 0.326549 -0.032181
0.82332 0.85321 2.79112 0.574066 -0.197903 2.046844
3.11490 4.64611 4.11062 0.362205 -0.640557 1.049861
4.62135 2.84324 4.13242 -1.137826 1.128856 1.199728
2.43640 2.53722 2.85960 -0.520782 0.123407 -0.228868
0.63741 0.85753 0.04717 -1.468381 -2.015258 1.456593
2.96248 4.55489 6.72831 0.754976 -0.470749 -0.573852
4.62414 2.73510 6.74901 0.182278 0.144767 -0.587577
2.34035 2.49077 5.41633 0.601467 -0.098607 0.843130
0.76709 1.20869 8.08175 0.440096 -0.822291 -0.811247
2.99532 4.64334 9.53543 -0.425825 0.535869 -1.634207
4.67237 2.93563 9.52007 0.352594 -1.161399 -1.549115
2.48286 2.59527 8.14364 0.949687 -0.078382 -0.419575
0.88487 5.06119 5.37171 2.265341 1.915948 -0.236429
2.99070 0.49098 1.57054 -1.382854 -1.053376 -1.119955
5.03726 7.53573 1.34716 -0.336497 -0.178508 -0.285146
2.72829 6.65045 0.20989 0.953508 1.249145 0.354718
1.15046 5.37666 2.81514 -0.856291 0.605197 1.439404
2.92049 0.30350 4.15887 -1.220300 0.548460 -0.192608
5.33748 7.67708 4.05602 -0.493576 0.398367 0.808964
3.06115 6.88045 2.80472 -1.316685 -0.723447 0.596220
0.90844 5.12368 0.22474 0.966483 0.876197 -0.222864
2.90961 0.34660 6.80340 -0.614575 0.771374 -0.675250
5.11818 7.53676 6.66139 -0.739670 -0.755921 0.525206
2.79676 6.65696 5.47978 0.310849 0.531357 -0.372850
1.10546 5.24006 8.10040 0.692056 -0.184901 0.135703
2.71717 0.20837 9.46180 0.270876 0.454171 -0.920871
5.11061 7.48345 9.36009 -0.084588 1.514344 -0.425489
2.82176 6.88497 8.11180 -0.312943 -0.546356 -0.315863
5.29206 0.70887 5.49812 0.605371 1.102298 -0.335898
7.70051 4.78256 1.42537 -0.095641 -1.035793 -0.220968
9.16895 3.07703 1.53084 0.809557 1.094996 0.014820
6.75061 2.57742 0.14805 0.322125 -1.201786 1.148898
5.38060 0.91590 2.76100 0.817574 0.109104 0.012213
7.76782 4.98575 4.03482 0.881439 -0.629454 1.233473
9.21654 3.16437 4.17519 -0.953041 0.680826 0.047217
6.73454 2.79954 2.87404 1.578548 0.077079 -0.627151
5.15092 0.93430 10.68616 -0.605757 -1.411228 -0.190931
7.68054 4.88044 6.65484 -0.350740 -0.913332 1.210619
9.22571 3.24215 6.76482 -0.267827 0.663393 0.921572
6.74933 2.58938 5.46240 0.506271 0.615584 -0.577686
5.46313 0.83501 8.09884 0.297716 0.215674 -0.995444
7.83561 4.98084 9.36455 -0.644737 0.323820 -0.536973
9.29408 3.34716 9.38684 0.294485 -0.143321 1.104852
6.91284 2.72338 8.14687 -0.060475 0.517237 -0.559095
5.24545 5.09126 5.46785 -0.513280 -1.056319 0.066768
7.71311 8.51559 0.91618 1.298617 1.528654 -2.720652
0.95598 7.72775 1.61182 0.239711 -1.090020 -1.287572
6.90889 6.57832 0.11145 0.772459 1.148608 0.098737
6.06882 6.04989 2.73546 -0.103714 -1.135875 0.485079
7.65825 0.66302 4.34364 -0.710625 -0.183376 0.733434
0.91945 7.55251 4.24305 0.973608 -0.425121 -0.487201
7.93102 7.58545 2.97981 -0.563804 -1.098051 1.420331
5.16926 5.01849 0.10856 -1.501199 -1.370229 -0.255114
7.56429 0.52652 6.83222 -0.174707 0.362639 0.041201
9.63728 7.42315 6.62509 -0.429000 1.325313 0.942135
7.19311 6.97342 5.57534 -0.517429 -1.068879 -2.191215
5.95562 5.76393 7.98050 -0.168491 -0.734637 0.245786
7.63088 0.61651 9.39053 -0.443168 0.894171 2.454865
9.72073 7.46495 9.85414 -0.916580 1.087785 -0.264152
7.61301 7.51175 8.28976 -1.760678 -1.511661 0.664096
7.15017 8.00202 0.22682 0.488798 -0.060283 1.280545
1.62125 4.36501 8.07504 -0.528437 0.456617 0.161582
7.78449 0.89275 2.20933 0.311412 -0.293628 -0.370621
1.30313 8.34605 8.16481 -0.242930 -0.158304 -0.327691
4.86208 4.59393 2.51124 1.011030 0.850842 0.498887
4.74635 4.67580 8.02082 -0.343145 -0.577004 0.275543
7.64876 8.05956 1.88967 -0.482297 -0.715971 0.075035
6.66850 8.78320 7.86019 -0.263980 0.619522 1.526212
-----------------------------------------------------------------------------------
total drift: 0.013893 -0.015204 0.020060
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.7736762726 eV
energy without entropy= -740.7858949713 energy(sigma->0) = -740.77774917
d Force =-0.2004063E-02[-0.109E+02, 0.109E+02] d Energy =-0.2254072E+00 0.223E+00
d Force =-0.1542502E+02[-0.754E+02, 0.445E+02] d Ewald =-0.1590629E+02 0.481E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 485588 1
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 2314 -------------------------------------------
RANDOM_SEED = 569612804 486230 1
--------------------------------------- Ionic step 2315 -------------------------------------------
RANDOM_SEED = 569612804 486872 1
--------------------------------------- Ionic step 2316 -------------------------------------------
RANDOM_SEED = 569612804 487514 1
--------------------------------------- Ionic step 2317 -------------------------------------------
RANDOM_SEED = 569612804 488156 1
--------------------------------------- Ionic step 2318 -------------------------------------------
RANDOM_SEED = 569612804 488798 1
--------------------------------------- Ionic step 2319 -------------------------------------------
RANDOM_SEED = 569612804 489440 1
--------------------------------------- Ionic step 2320 -------------------------------------------
RANDOM_SEED = 569612804 490082 1
--------------------------------------- Ionic step 2321 -------------------------------------------
RANDOM_SEED = 569612804 490724 1
--------------------------------------- Ionic step 2322 -------------------------------------------
RANDOM_SEED = 569612804 491366 1
--------------------------------------- Ionic step 2323 -------------------------------------------
--------------------------------------------
Iteration 2323( 1) number of electron 520.0000042 magnetization
--------------------------------------------
Iteration 2323( 2) number of electron 520.0000042 magnetization
--------------------------------------------
Iteration 2323( 3) number of electron 520.0000042 magnetization
--------------------------------------------
Iteration 2323( 4) number of electron 519.9999813 magnetization
--------------------------------------------
Iteration 2323( 5) number of electron 519.9999812 magnetization
--------------------------------------------
Iteration 2323( 6) number of electron 519.9999810 magnetization
--------------------------------------------
Iteration 2323( 7) number of electron 519.9999810 magnetization
--------------------------------------------
Iteration 2323( 8) number of electron 519.9999811 magnetization
--------------------------------------------
Iteration 2323( 9) number of electron 519.9999810 magnetization
--------------------------------------------
Iteration 2323( 10) number of electron 519.9999810 magnetization
--------------------------------------------
Iteration 2323( 11) number of electron 519.9999811 magnetization
--------------------------------------------
Iteration 2323( 12) number of electron 519.9999811 magnetization
--------------------------------------------
Iteration 2323( 13) number of electron 519.9999811 magnetization
--------------------------------------------
Iteration 2323( 14) number of electron 519.9999811 magnetization
--------------------------------------------
Iteration 2323( 15) number of electron 519.9999811 magnetization
--------------------------------------------
Iteration 2323( 16) number of electron 519.9999811 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -7.5892116 13.7845435 4.8508126 3.7158258 3.6139660 -1.9815376
in kB -14.2420623 25.8683428 9.1031294 6.9731911 6.7820389 -3.7185921
external PRESSURE = 6.9098033 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.52 kB
total pressure = 13.43 kB
Total+kin. -8.152 32.831 15.614 7.766 7.423 -4.202
energy-cutoff : 400.00
volume of cell : 853.76
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.88181 3.84671 0.11714 -0.257000 0.277799 -1.308344
1.63494 1.72794 1.57755 -0.119007 -0.672978 -0.622734
3.78385 3.72899 2.79452 -1.131474 1.162221 0.372608
1.57298 1.60683 4.19939 0.584380 0.318056 0.489452
4.02485 3.98395 5.41435 -0.487588 -0.416878 1.329869
1.55745 1.81096 6.85984 1.254481 -1.078907 -2.685984
3.93531 3.52553 8.05584 -0.696256 1.591293 0.421943
1.57011 1.65993 9.42586 0.922923 0.133831 1.329399
4.71722 8.63479 10.68992 -2.012596 -0.290356 0.615196
1.92145 6.12339 1.49568 0.332113 -0.687188 1.545262
4.15819 8.12053 2.76890 -0.895529 -0.379674 -0.319688
1.94322 6.04837 4.16768 0.583955 -0.731978 -1.268451
4.71159 8.68024 5.41346 -0.788486 -1.159823 1.919767
1.89082 5.97571 6.66524 1.491886 0.471783 0.301692
4.05389 8.01341 8.02800 -1.143549 0.210188 -0.319077
2.00220 6.05958 9.59207 -0.160078 0.116893 -0.981283
8.77951 4.17757 0.15686 -0.278522 2.745288 1.356492
5.91473 1.93057 1.50284 -1.112091 0.624596 -1.378546
8.15839 3.81416 2.81542 0.394171 -0.001418 -0.326797
5.92906 1.76745 4.08588 1.722520 0.966617 2.625697
8.73599 4.19939 5.35549 0.548214 2.426697 2.737650
6.07824 1.83656 6.73198 0.593920 -0.470608 -1.089169
8.08459 3.82680 8.06283 2.012436 1.117366 -0.145520
6.16870 1.67058 9.53452 -0.893092 1.198703 0.395845
9.40177 8.75204 0.20546 -1.598406 -3.046280 -0.001918
6.10440 5.78730 1.18046 -1.057967 -0.620993 -0.070985
9.16905 8.66357 3.06293 2.979762 0.593821 0.807826
6.92718 6.70949 3.92562 -1.122649 -0.656029 0.698482
9.38754 8.81128 5.56334 0.732250 -0.214835 1.938987
6.21837 5.95188 6.41661 -0.882665 -0.103189 0.798026
8.91212 8.45017 8.13609 -0.557972 -0.953963 0.983180
6.67158 6.35785 9.12734 0.908056 0.724212 1.183848
0.80890 0.73118 5.58718 -0.850175 0.505575 -0.909159
3.00419 4.57125 1.41441 -0.562874 0.466503 1.085922
4.40283 2.80734 1.38261 2.226583 -0.951654 0.825422
2.34510 2.39480 0.08677 -0.971155 -0.371484 0.474273
0.86344 0.81328 2.85543 -0.697576 0.234637 0.432674
3.11041 4.65376 4.19247 -1.006459 -0.519929 -1.506212
4.53017 2.82741 4.16794 0.627112 -0.245214 -0.476247
2.36225 2.57673 2.91043 0.363826 -0.051547 -0.961923
0.63239 0.75674 0.10239 1.112547 1.562311 0.551610
3.06422 4.52799 6.77514 -0.409017 0.557976 -1.020779
4.57049 2.76553 6.63810 1.340702 -0.457526 0.748144
2.33745 2.44596 5.48465 -0.351582 0.107376 -0.325168
0.74310 1.20701 8.09743 -0.502641 -0.138876 0.967678
3.10339 4.67114 9.50622 -0.589558 -0.501497 -0.058123
4.72058 2.83353 9.44190 -0.134334 -1.211795 1.461277
2.54613 2.52629 8.12102 -0.512521 0.322335 0.818693
0.89899 5.25131 5.41172 -0.689135 -2.513484 -0.682213
2.87720 0.46898 1.61475 0.959305 -1.395288 -1.612336
5.04482 7.50950 1.32614 -0.103422 -0.089950 0.259342
2.78536 6.75916 0.16908 -0.780463 -0.328235 -0.157816
1.05402 5.48195 2.87053 0.775230 -0.524675 -1.618163
2.79509 0.29632 4.24208 0.495093 0.099032 -1.632953
5.21850 7.67742 4.04681 1.632563 0.129273 0.386683
3.00549 6.88649 2.80667 -0.079477 -0.122648 0.029890
0.89615 5.19585 0.25190 -0.568137 -1.261748 -0.841804
2.83210 0.31284 6.80006 0.597432 0.153809 0.767467
5.07013 7.50990 6.66016 0.378439 -0.312668 -0.170274
2.80905 6.66247 5.40958 0.215258 0.631287 1.828711
1.16625 5.18757 8.08304 0.014117 -1.103039 0.647218
2.68483 0.17761 9.45846 -0.364420 1.871525 -0.049207
5.10346 7.66056 9.33863 1.988289 -2.064489 -0.559667
2.80656 6.82844 8.08768 0.538341 0.507966 0.264346
5.27212 0.74896 5.52205 0.296896 0.265631 -1.805883
7.58630 4.68847 1.30494 0.152445 -0.126921 1.476749
9.18955 3.14455 1.54435 0.740122 0.293026 0.352543
6.80238 2.47699 0.22221 -0.856169 -0.859208 0.263573
5.41924 0.94373 2.70404 -0.053689 -1.179099 1.080665
7.80851 4.92848 4.13003 -0.505124 0.270796 -1.761009
9.25222 3.20327 4.15156 -0.445443 -0.887339 -0.867666
6.83309 2.71393 2.81767 0.296946 0.819982 -0.216368
5.18126 0.76570 10.71241 0.496051 1.336740 -0.054039
7.64647 4.76054 6.66514 -0.520011 0.578556 -0.243258
9.26283 3.26256 6.73829 -0.608537 0.602673 1.526330
6.76504 2.64688 5.37584 -0.996036 -0.519903 0.994624
5.47215 0.78780 8.08784 -0.272523 2.438534 0.204513
7.72792 4.97234 9.29465 1.032292 -1.075011 -0.060529
9.26413 3.31569 9.55720 0.084016 -0.590284 -1.428175
6.88448 2.73974 8.16367 -1.105758 -1.653891 -0.763045
5.21222 5.14537 5.45667 0.962181 -0.415924 -0.081769
7.83356 8.42099 0.82849 -0.190755 0.678587 -0.142058
0.94828 7.63699 1.60797 0.009863 -0.129520 -1.544574
6.99040 6.63294 10.69154 0.016102 1.148989 -0.691244
6.14407 5.96680 2.77668 -0.192705 -0.885604 -1.630595
7.69367 0.75506 4.39746 -0.612153 -1.639673 -1.711829
0.91518 7.49151 4.18664 -0.711408 1.975679 0.157536
7.89209 7.60706 3.03129 -0.839862 -0.199454 -0.125471
5.18943 4.93536 0.11405 0.338752 0.181720 1.163067
7.53011 0.54671 6.80678 -0.296254 0.204555 0.260101
9.70777 7.50690 6.68347 -1.593710 1.063123 0.263297
7.19445 6.91141 5.51511 0.160520 0.415098 -0.722514
5.84430 5.73366 7.97068 -0.015135 0.329965 -1.077856
7.58262 0.69489 9.55846 0.513132 -0.819913 -1.967512
9.64630 7.51244 9.77718 0.493417 0.002552 0.747217
7.50408 7.50422 8.29135 0.833102 0.534970 -0.329792
7.37114 7.98328 10.72498 0.644549 0.157359 2.017482
1.66545 4.28136 8.06972 -0.989136 1.357086 0.192039
7.89700 0.75219 2.20037 -0.939880 1.742424 -1.554922
1.21539 8.34622 8.16165 0.995378 0.636068 0.010736
4.89482 4.69077 2.87749 -0.432647 -1.044568 -0.646641
4.89216 4.50028 8.13044 -0.117046 -0.197422 -0.214197
7.64543 7.99836 1.85342 0.015722 -0.149344 -1.290925
6.63869 8.73696 8.05989 0.273256 -0.831670 -0.061219
-----------------------------------------------------------------------------------
total drift: 0.018789 0.007490 0.017413
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.7677105372 eV
energy without entropy= -740.7920655715 energy(sigma->0) = -740.77582888
d Force =-0.8457019E-01[-0.107E+02, 0.105E+02] d Energy =-0.5965735E-02-0.786E-01
d Force =-0.8397476E+00[-0.933E+02, 0.916E+02] d Ewald = 0.2089442E+01-0.293E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 492008 1
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 2324 -------------------------------------------
RANDOM_SEED = 569612804 492650 1
--------------------------------------- Ionic step 2325 -------------------------------------------
RANDOM_SEED = 569612804 493292 1
--------------------------------------- Ionic step 2326 -------------------------------------------
RANDOM_SEED = 569612804 493934 1
--------------------------------------- Ionic step 2327 -------------------------------------------
RANDOM_SEED = 569612804 494576 1
--------------------------------------- Ionic step 2328 -------------------------------------------
RANDOM_SEED = 569612804 495218 1
--------------------------------------- Ionic step 2329 -------------------------------------------
RANDOM_SEED = 569612804 495860 1
--------------------------------------- Ionic step 2330 -------------------------------------------
RANDOM_SEED = 569612804 496502 1
--------------------------------------- Ionic step 2331 -------------------------------------------
RANDOM_SEED = 569612804 497144 1
--------------------------------------- Ionic step 2332 -------------------------------------------
RANDOM_SEED = 569612804 497786 1
--------------------------------------- Ionic step 2333 -------------------------------------------
RANDOM_SEED = 569612804 498428 1
--------------------------------------- Ionic step 2334 -------------------------------------------
RANDOM_SEED = 569612804 499070 1
--------------------------------------- Ionic step 2335 -------------------------------------------
RANDOM_SEED = 569612804 499712 1
--------------------------------------- Ionic step 2336 -------------------------------------------
RANDOM_SEED = 569612804 500354 1
--------------------------------------- Ionic step 2337 -------------------------------------------
RANDOM_SEED = 569612804 500996 1
--------------------------------------- Ionic step 2338 -------------------------------------------
RANDOM_SEED = 569612804 501638 1
--------------------------------------- Ionic step 2339 -------------------------------------------
RANDOM_SEED = 569612804 502280 1
--------------------------------------- Ionic step 2340 -------------------------------------------
RANDOM_SEED = 569612804 502922 1
--------------------------------------- Ionic step 2341 -------------------------------------------
RANDOM_SEED = 569612804 503564 1
--------------------------------------- Ionic step 2342 -------------------------------------------
RANDOM_SEED = 569612804 504206 1
--------------------------------------- Ionic step 2343 -------------------------------------------
RANDOM_SEED = 569612804 504848 1
--------------------------------------- Ionic step 2344 -------------------------------------------
RANDOM_SEED = 569612804 505490 1
--------------------------------------- Ionic step 2345 -------------------------------------------
RANDOM_SEED = 569612804 506132 1
--------------------------------------- Ionic step 2346 -------------------------------------------
RANDOM_SEED = 569612804 506774 1
--------------------------------------- Ionic step 2347 -------------------------------------------
RANDOM_SEED = 569612804 507416 1
--------------------------------------- Ionic step 2348 -------------------------------------------
RANDOM_SEED = 569612804 508058 1
--------------------------------------- Ionic step 2349 -------------------------------------------
RANDOM_SEED = 569612804 508700 1
--------------------------------------- Ionic step 2350 -------------------------------------------
RANDOM_SEED = 569612804 509342 1
--------------------------------------- Ionic step 2351 -------------------------------------------
RANDOM_SEED = 569612804 509984 1
--------------------------------------- Ionic step 2352 -------------------------------------------
RANDOM_SEED = 569612804 510626 1
--------------------------------------- Ionic step 2353 -------------------------------------------
RANDOM_SEED = 569612804 511268 1
--------------------------------------- Ionic step 2354 -------------------------------------------
RANDOM_SEED = 569612804 511910 1
--------------------------------------- Ionic step 2355 -------------------------------------------
RANDOM_SEED = 569612804 512552 1
--------------------------------------- Ionic step 2356 -------------------------------------------
RANDOM_SEED = 569612804 513194 1
--------------------------------------- Ionic step 2357 -------------------------------------------
RANDOM_SEED = 569612804 513836 1
--------------------------------------- Ionic step 2358 -------------------------------------------
RANDOM_SEED = 569612804 514478 1
--------------------------------------- Ionic step 2359 -------------------------------------------
RANDOM_SEED = 569612804 515120 1
--------------------------------------- Ionic step 2360 -------------------------------------------
RANDOM_SEED = 569612804 515762 1
--------------------------------------- Ionic step 2361 -------------------------------------------
RANDOM_SEED = 569612804 516404 1
--------------------------------------- Ionic step 2362 -------------------------------------------
RANDOM_SEED = 569612804 517046 1
--------------------------------------- Ionic step 2363 -------------------------------------------
RANDOM_SEED = 569612804 517688 1
--------------------------------------- Ionic step 2364 -------------------------------------------
RANDOM_SEED = 569612804 518330 1
--------------------------------------- Ionic step 2365 -------------------------------------------
RANDOM_SEED = 569612804 518972 1
--------------------------------------- Ionic step 2366 -------------------------------------------
--------------------------------------------
Iteration 2366( 1) number of electron 519.9999811 magnetization
--------------------------------------------
Iteration 2366( 2) number of electron 519.9999811 magnetization
--------------------------------------------
Iteration 2366( 3) number of electron 519.9999811 magnetization
--------------------------------------------
Iteration 2366( 4) number of electron 519.9999630 magnetization
--------------------------------------------
Iteration 2366( 5) number of electron 519.9999637 magnetization
--------------------------------------------
Iteration 2366( 6) number of electron 519.9999640 magnetization
--------------------------------------------
Iteration 2366( 7) number of electron 519.9999638 magnetization
--------------------------------------------
Iteration 2366( 8) number of electron 519.9999639 magnetization
--------------------------------------------
Iteration 2366( 9) number of electron 519.9999638 magnetization
--------------------------------------------
Iteration 2366( 10) number of electron 519.9999639 magnetization
--------------------------------------------
Iteration 2366( 11) number of electron 519.9999638 magnetization
--------------------------------------------
Iteration 2366( 12) number of electron 519.9999638 magnetization
--------------------------------------------
Iteration 2366( 13) number of electron 519.9999638 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 0.6394633 -4.7389709 -14.5723958 7.6880389 -1.5588217 -2.2603148
in kB 1.1920803 -8.8343364 -27.1656970 14.3319560 -2.9059379 -4.2136535
external PRESSURE = -11.6026510 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.23 kB
total pressure = -5.37 kB
Total+kin. 6.285 -2.039 -20.362 13.584 -4.024 -4.472
energy-cutoff : 400.00
volume of cell : 859.45
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.87974 3.74278 0.06652 -0.855951 1.237461 0.177823
1.48654 1.61138 1.46364 0.141344 -0.823584 -0.790662
3.60953 3.77303 2.76745 0.546486 -0.108346 -0.198159
1.55027 1.68133 4.08281 -0.340927 -0.983698 0.822633
4.01216 3.96188 5.38471 -0.517789 0.093115 0.019579
1.66545 1.74695 6.74621 1.081939 0.691637 -2.096546
3.82501 3.77809 8.11582 -0.714827 -1.056980 -0.708613
1.66709 1.85002 9.34808 -1.131147 -1.173219 0.325235
4.62732 8.53739 10.62578 -1.724147 -1.091128 1.257107
1.97403 6.03630 1.41160 -0.786177 -0.236736 0.123950
4.21015 7.95032 2.64869 -0.446945 1.467692 -0.138532
1.96530 6.08711 4.01733 -0.792005 -0.147805 1.774299
4.73103 8.70294 5.32157 -0.669288 -2.397707 0.873267
1.96185 6.02878 6.62558 -0.657563 1.274099 -1.012737
4.08117 8.10419 7.99318 -0.071251 -0.343154 -0.628531
1.92104 6.13008 9.50344 1.310967 -0.590172 0.870052
8.75602 4.28840 0.20686 1.295349 0.151742 -1.585772
5.69866 1.71639 1.38999 -0.535644 1.012648 0.364003
8.06793 3.83272 2.81509 1.572337 0.676080 -0.269650
5.91862 1.86360 4.11225 1.600445 0.637077 -0.583175
8.74261 4.31297 5.41303 -0.420950 2.117191 -0.382192
6.07943 1.76692 6.67385 -0.424135 -0.584237 2.051665
8.13269 3.80665 8.04954 -1.418553 0.664529 0.751334
6.06749 1.72360 9.54194 0.664406 -0.953361 -1.882110
9.37073 8.83146 0.21467 -0.507329 -1.623705 -1.278343
6.04329 5.69530 1.11033 0.577528 1.536957 -1.667160
9.19555 8.74936 2.98367 1.457143 -0.865119 0.048941
6.87905 6.67198 3.78777 0.568192 -0.239753 0.811153
9.25444 8.95408 5.57113 2.063138 -1.812874 1.055624
6.19171 5.96225 6.33306 0.292913 0.459602 0.123872
9.01600 8.45121 8.22102 -0.864809 -0.749011 -0.840795
6.75673 6.42378 9.10576 -0.226198 0.143371 -0.439039
0.79170 0.88535 5.48013 -1.686763 -1.191181 0.160709
3.01267 4.57347 1.35060 -1.538359 0.169432 -0.048843
4.42081 2.81327 1.45809 0.034954 -0.675921 -1.432064
2.26187 2.38581 0.05873 0.886241 0.360613 0.705594
0.79891 0.72534 2.84284 0.654409 1.192891 -0.021357
2.99361 4.64331 4.14200 0.012380 -0.392066 -0.164167
4.52424 2.92716 4.01795 0.744823 -0.922148 2.203355
2.23435 2.53789 2.79490 1.205259 0.079987 -1.570688
0.57856 0.80916 0.15439 1.039183 1.140531 -0.844303
2.99210 4.56304 6.72839 0.226660 1.097848 -0.720132
4.64724 2.90911 6.63968 0.185535 -0.250085 1.723618
2.34959 2.52228 5.31874 0.177088 -0.446126 1.678037
0.84910 1.25097 8.02274 0.048883 1.297244 2.028327
2.90466 4.56693 9.52669 1.063279 -0.421849 -0.102980
4.68056 2.79796 9.52470 -0.945454 0.816141 -0.572241
2.56640 2.63201 8.05929 0.079163 -0.482435 0.505890
0.92364 5.14546 5.29048 0.660369 0.878648 1.137387
2.76100 0.19789 1.32272 0.732710 -0.181491 1.067862
5.00460 7.31693 1.21751 -0.584452 1.395223 0.235012
2.76578 6.74276 0.04851 -0.360570 -0.530962 -0.155074
1.07833 5.41257 2.73380 1.056354 0.725880 -0.612596
2.93420 0.29022 4.03372 -0.749169 0.179341 -0.414098
5.30998 7.59773 3.95697 0.185249 0.452942 0.037088
3.02748 6.79660 2.79176 -0.380290 0.130391 -0.830932
0.90351 5.11908 0.15307 0.266999 1.308491 -0.451512
2.87630 0.35520 6.72029 0.420713 0.195815 0.059270
5.13549 7.52434 6.61188 -1.211956 0.838516 -0.373872
2.78159 6.80699 5.37243 -0.122503 -1.270864 0.623437
1.16030 5.39933 8.10813 -0.733424 -2.147345 -0.605682
2.74486 0.27234 9.39445 0.236692 0.159752 -0.769388
5.15507 7.54612 9.23071 -0.638979 0.672489 0.871751
2.76050 6.99371 8.03983 1.034795 -0.427052 0.080788
5.22687 0.76710 5.39296 0.798980 1.296716 -0.368841
7.67097 4.82678 1.32454 -1.535551 -0.486304 0.152628
9.16882 3.19431 1.50366 0.222604 0.024004 0.670656
6.65916 2.32489 0.21203 0.498549 0.246726 0.193542
5.34761 0.95706 2.77420 0.649871 -1.269866 0.169445
7.82327 5.07538 3.99600 0.022997 -1.131814 -0.197326
9.12781 3.22176 4.17256 -0.205603 -0.450644 -0.595483
6.84882 2.76334 2.72934 -1.427846 -0.860003 1.131780
4.97693 0.64144 0.06702 0.728450 1.348925 -0.488594
7.53098 4.74649 6.57647 0.724962 -0.300021 -0.166379
9.29151 3.49752 6.85151 1.263222 -1.318027 0.096845
6.76707 2.62116 5.46104 -0.633122 -0.244937 -1.926104
5.39777 0.75527 8.06748 0.526687 1.039174 0.766987
7.80150 5.06600 9.20762 0.659172 -1.253813 1.020097
9.26844 3.43676 9.52103 0.175438 -1.017927 -0.238693
6.93645 2.58341 8.20483 -0.204973 1.745944 -0.889699
5.21525 5.12044 5.37573 -0.284134 -0.246760 -0.158976
7.74429 8.62182 0.78250 1.287095 1.477612 -0.981884
0.97854 7.61582 1.46753 -0.398440 -0.452913 -0.090580
6.89247 6.69982 10.68794 1.052528 0.236355 0.051811
6.07886 5.83887 2.63893 0.198665 0.256430 2.389088
7.63134 0.68613 4.26349 -1.438240 0.589583 -0.324578
0.92086 7.56075 4.18043 -0.594050 0.872591 -1.009811
7.87967 7.60565 2.88360 -0.390930 0.186110 0.273460
5.11901 4.92326 0.09474 -0.393342 -1.639082 -0.572096
7.40253 0.56814 6.80583 0.752585 0.177329 -0.890380
9.55409 7.57546 6.64039 0.375745 0.071626 0.292210
7.19885 6.90987 5.43144 -0.539502 0.129690 -1.369762
6.01292 5.73581 7.89701 -1.080941 -0.064750 0.061049
7.71751 0.64763 9.42885 -1.770190 0.829993 1.720735
9.69288 7.60908 9.72991 -0.220775 0.324702 0.591267
7.55647 7.58523 8.29312 0.351717 0.724075 -0.004430
7.36613 7.90576 0.22530 -1.225094 -1.435252 -0.687506
1.25604 4.37414 8.14696 -0.039575 1.706439 0.008746
8.05298 0.86667 1.95442 -0.916337 0.093855 0.043695
1.21719 8.71609 7.98961 0.435307 -1.198270 -0.141789
4.69500 4.65632 2.75303 0.498668 0.290133 -0.275521
4.66257 4.82249 8.30505 1.170891 0.590302 -0.021999
7.63674 8.25521 1.70644 -0.342035 -1.318414 1.546381
6.80386 8.72725 8.12736 -0.793214 0.280933 -0.194780
-----------------------------------------------------------------------------------
total drift: 0.026612 -0.014286 -0.038070
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.6138297319 eV
energy without entropy= -741.6254709394 energy(sigma->0) = -741.61771013
d Force = 0.1037273E+01[-0.102E+02, 0.123E+02] d Energy = 0.8461192E+00 0.191E+00
d Force =-0.3279965E+02[-0.118E+03, 0.529E+02] d Ewald =-0.8682726E+02 0.540E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 519614 1
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 2367 -------------------------------------------
RANDOM_SEED = 569612804 520256 1
--------------------------------------- Ionic step 2368 -------------------------------------------
RANDOM_SEED = 569612804 520898 1
--------------------------------------- Ionic step 2369 -------------------------------------------
RANDOM_SEED = 569612804 521540 1
--------------------------------------- Ionic step 2370 -------------------------------------------
RANDOM_SEED = 569612804 522182 1
--------------------------------------- Ionic step 2371 -------------------------------------------
RANDOM_SEED = 569612804 522824 1
--------------------------------------- Ionic step 2372 -------------------------------------------
RANDOM_SEED = 569612804 523466 1
--------------------------------------- Ionic step 2373 -------------------------------------------
RANDOM_SEED = 569612804 524108 1
--------------------------------------- Ionic step 2374 -------------------------------------------
RANDOM_SEED = 569612804 524750 1
--------------------------------------- Ionic step 2375 -------------------------------------------
RANDOM_SEED = 569612804 525392 1
--------------------------------------- Ionic step 2376 -------------------------------------------
RANDOM_SEED = 569612804 526034 1
--------------------------------------- Ionic step 2377 -------------------------------------------
RANDOM_SEED = 569612804 526676 1
--------------------------------------- Ionic step 2378 -------------------------------------------
RANDOM_SEED = 569612804 527318 1
--------------------------------------- Ionic step 2379 -------------------------------------------
RANDOM_SEED = 569612804 527960 1
--------------------------------------- Ionic step 2380 -------------------------------------------
RANDOM_SEED = 569612804 528602 1
--------------------------------------- Ionic step 2381 -------------------------------------------
RANDOM_SEED = 569612804 529244 1
--------------------------------------- Ionic step 2382 -------------------------------------------
RANDOM_SEED = 569612804 529886 1
--------------------------------------- Ionic step 2383 -------------------------------------------
RANDOM_SEED = 569612804 530528 1
--------------------------------------- Ionic step 2384 -------------------------------------------
RANDOM_SEED = 569612804 531170 1
--------------------------------------- Ionic step 2385 -------------------------------------------
RANDOM_SEED = 569612804 531812 1
--------------------------------------- Ionic step 2386 -------------------------------------------
RANDOM_SEED = 569612804 532454 1
--------------------------------------- Ionic step 2387 -------------------------------------------
RANDOM_SEED = 569612804 533096 1
--------------------------------------- Ionic step 2388 -------------------------------------------
RANDOM_SEED = 569612804 533738 1
--------------------------------------- Ionic step 2389 -------------------------------------------
RANDOM_SEED = 569612804 534380 1
--------------------------------------- Ionic step 2390 -------------------------------------------
RANDOM_SEED = 569612804 535022 1
--------------------------------------- Ionic step 2391 -------------------------------------------
RANDOM_SEED = 569612804 535664 1
--------------------------------------- Ionic step 2392 -------------------------------------------
RANDOM_SEED = 569612804 536306 1
--------------------------------------- Ionic step 2393 -------------------------------------------
RANDOM_SEED = 569612804 536948 1
--------------------------------------- Ionic step 2394 -------------------------------------------
RANDOM_SEED = 569612804 537590 1
--------------------------------------- Ionic step 2395 -------------------------------------------
RANDOM_SEED = 569612804 538232 1
--------------------------------------- Ionic step 2396 -------------------------------------------
RANDOM_SEED = 569612804 538874 1
--------------------------------------- Ionic step 2397 -------------------------------------------
RANDOM_SEED = 569612804 539516 1
--------------------------------------- Ionic step 2398 -------------------------------------------
RANDOM_SEED = 569612804 540158 1
--------------------------------------- Ionic step 2399 -------------------------------------------
RANDOM_SEED = 569612804 540800 1
--------------------------------------- Ionic step 2400 -------------------------------------------
RANDOM_SEED = 569612804 541442 1
--------------------------------------- Ionic step 2401 -------------------------------------------
RANDOM_SEED = 569612804 542084 1
--------------------------------------- Ionic step 2402 -------------------------------------------
RANDOM_SEED = 569612804 542726 1
--------------------------------------- Ionic step 2403 -------------------------------------------
RANDOM_SEED = 569612804 543368 1
--------------------------------------- Ionic step 2404 -------------------------------------------
RANDOM_SEED = 569612804 544010 1
--------------------------------------- Ionic step 2405 -------------------------------------------
RANDOM_SEED = 569612804 544652 1
--------------------------------------- Ionic step 2406 -------------------------------------------
RANDOM_SEED = 569612804 545294 1
--------------------------------------- Ionic step 2407 -------------------------------------------
RANDOM_SEED = 569612804 545936 1
--------------------------------------- Ionic step 2408 -------------------------------------------
RANDOM_SEED = 569612804 546578 1
--------------------------------------- Ionic step 2409 -------------------------------------------
RANDOM_SEED = 569612804 547220 1
--------------------------------------- Ionic step 2410 -------------------------------------------
RANDOM_SEED = 569612804 547862 1
--------------------------------------- Ionic step 2411 -------------------------------------------
RANDOM_SEED = 569612804 548504 1
--------------------------------------- Ionic step 2412 -------------------------------------------
RANDOM_SEED = 569612804 549146 1
--------------------------------------- Ionic step 2413 -------------------------------------------
RANDOM_SEED = 569612804 549788 1
--------------------------------------- Ionic step 2414 -------------------------------------------
RANDOM_SEED = 569612804 550430 1
--------------------------------------- Ionic step 2415 -------------------------------------------
RANDOM_SEED = 569612804 551072 1
--------------------------------------- Ionic step 2416 -------------------------------------------
RANDOM_SEED = 569612804 551714 1
--------------------------------------- Ionic step 2417 -------------------------------------------
RANDOM_SEED = 569612804 552356 1
--------------------------------------- Ionic step 2418 -------------------------------------------
RANDOM_SEED = 569612804 552998 1
--------------------------------------- Ionic step 2419 -------------------------------------------
RANDOM_SEED = 569612804 553640 1
--------------------------------------- Ionic step 2420 -------------------------------------------
RANDOM_SEED = 569612804 554282 1
--------------------------------------- Ionic step 2421 -------------------------------------------
RANDOM_SEED = 569612804 554924 1
--------------------------------------- Ionic step 2422 -------------------------------------------
RANDOM_SEED = 569612804 555566 1
--------------------------------------- Ionic step 2423 -------------------------------------------
RANDOM_SEED = 569612804 556208 1
--------------------------------------- Ionic step 2424 -------------------------------------------
RANDOM_SEED = 569612804 556850 1
--------------------------------------- Ionic step 2425 -------------------------------------------
--------------------------------------------
Iteration 2425( 1) number of electron 519.9999638 magnetization
--------------------------------------------
Iteration 2425( 2) number of electron 519.9999638 magnetization
--------------------------------------------
Iteration 2425( 3) number of electron 519.9999638 magnetization
--------------------------------------------
Iteration 2425( 4) number of electron 520.0000283 magnetization
--------------------------------------------
Iteration 2425( 5) number of electron 520.0000280 magnetization
--------------------------------------------
Iteration 2425( 6) number of electron 520.0000276 magnetization
--------------------------------------------
Iteration 2425( 7) number of electron 520.0000277 magnetization
--------------------------------------------
Iteration 2425( 8) number of electron 520.0000278 magnetization
--------------------------------------------
Iteration 2425( 9) number of electron 520.0000277 magnetization
--------------------------------------------
Iteration 2425( 10) number of electron 520.0000277 magnetization
--------------------------------------------
Iteration 2425( 11) number of electron 520.0000278 magnetization
--------------------------------------------
Iteration 2425( 12) number of electron 520.0000278 magnetization
--------------------------------------------
Iteration 2425( 13) number of electron 520.0000278 magnetization
--------------------------------------------
Iteration 2425( 14) number of electron 520.0000278 magnetization
--------------------------------------------
Iteration 2425( 15) number of electron 520.0000278 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -9.7524172 -12.2678194 2.0213505 -7.8073207 12.9578758 11.6191070
in kB -18.2576111 -22.9667241 3.7841933 -14.6161738 24.2585864 21.7522622
external PRESSURE = -12.4800473 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.19 kB
total pressure = -5.29 kB
Total+kin. -10.553 -16.524 11.221 -15.048 24.530 22.963
energy-cutoff : 400.00
volume of cell : 855.81
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.94941 3.95848 10.61798 -0.998297 0.702618 -0.232788
1.53637 1.68500 1.33968 -0.546805 -0.409817 1.433085
3.70432 3.76907 2.52515 -0.137524 -1.735187 2.333954
1.65587 1.56743 4.06662 0.019819 0.957864 -0.764857
4.12995 4.00523 5.24295 0.067221 0.729108 0.520556
1.68844 1.67993 6.67222 -0.556493 0.843914 1.064982
3.87348 3.79768 7.97932 -1.028808 -0.516008 -0.797293
1.48604 1.83579 9.30419 1.260969 0.626188 1.094656
4.38544 8.67649 10.52361 1.854572 -1.319735 0.963449
1.95516 6.02492 1.34235 -1.616911 1.542242 1.817068
4.22334 8.04648 2.55650 -1.067062 0.459228 0.526239
2.08433 6.06156 4.04433 -2.487888 -0.056606 -1.691502
4.73331 8.73614 5.21381 1.318820 0.084675 1.045249
2.03199 6.10466 6.55436 -1.279279 -0.884078 0.419818
4.06075 8.16018 7.92945 -0.539225 0.147399 -1.199618
1.88007 6.15622 9.43029 0.647516 0.189176 -0.378310
8.68862 4.35988 0.03793 -1.043051 0.149243 1.093652
5.63469 1.66267 1.14783 1.125349 -0.850641 1.608071
8.08510 3.94001 2.69097 1.285155 -2.208237 0.369734
6.13978 1.82061 3.93020 0.141131 0.363227 1.103502
8.73889 4.30056 5.26954 -0.027448 3.001105 1.179194
6.01889 1.81290 6.50699 0.999448 0.236143 0.913105
8.05371 3.91515 7.92315 1.630404 0.334242 -1.347306
6.13804 1.84600 9.35036 0.909555 0.714000 0.597045
9.23731 8.85521 0.00762 -0.804288 -0.952128 1.162685
5.97558 5.77983 1.10498 1.095406 1.157981 -2.085428
9.21802 8.83388 2.80888 0.025223 -0.435774 0.389250
6.74100 6.59187 3.80605 2.519926 2.132001 0.588191
9.25623 8.84821 5.40557 0.721262 -0.552733 0.635214
6.23863 6.17170 6.29611 0.357663 -0.224751 0.795703
8.86559 8.56069 8.02074 -1.292813 -0.813176 -0.602154
6.70651 6.49796 9.04402 0.175414 -0.140629 -0.524634
0.76589 0.76280 5.41030 0.567803 0.088334 0.382630
2.84145 4.54541 1.23879 0.657965 -0.305543 -0.558557
4.36676 2.73503 1.17941 -0.255986 1.211174 0.455737
2.28606 2.49425 10.64641 0.692258 -0.460395 -0.055252
0.87607 0.83572 2.73494 -1.035928 -0.430417 0.569913
3.14999 4.68076 3.94338 0.368442 -0.324343 -0.061296
4.64411 2.98441 3.95704 0.389497 0.221696 -0.141224
2.45205 2.42445 2.65417 0.320206 0.849270 0.584354
0.55007 0.80975 0.07929 0.149184 0.726596 -0.693668
3.08757 4.62250 6.52458 -0.303911 0.083522 0.050013
4.72193 2.98785 6.63487 -0.212726 0.434846 -0.044329
2.48960 2.35155 5.39875 -0.399734 0.156483 -2.267262
0.77901 1.30991 7.98623 -0.858540 -0.327965 -0.863402
2.84102 4.71257 9.43732 1.286388 -1.213472 0.380780
4.74580 3.03288 9.43131 -0.406141 -0.752542 -1.957331
2.55029 2.67000 8.02709 0.084399 -0.243706 0.185803
0.99325 5.21935 5.22702 0.884008 -0.199162 0.424449
2.69659 0.17410 1.31050 1.058621 0.294957 -0.430276
5.05099 7.43059 1.20106 -0.917747 1.538616 -1.345453
2.81701 6.88798 10.64230 -0.614230 -0.456311 0.383642
1.11722 5.39950 2.73356 1.199120 1.184366 -0.992884
2.92847 0.21138 3.93798 -1.634640 1.212190 0.753793
5.36036 7.78872 3.89151 -0.235798 -1.231855 -0.120177
2.91862 6.94390 2.63860 1.608474 -0.497725 0.674328
0.79202 5.33551 0.11211 -0.069870 -0.318926 -0.540586
2.92006 0.37821 6.76301 -0.427247 0.022585 -0.767515
5.14043 7.68866 6.54174 0.176180 -0.547947 -0.468274
2.90790 6.77091 5.35805 0.216367 0.675305 -1.719223
1.12030 5.37139 7.93201 0.633993 -0.653465 1.163973
2.56980 0.25634 9.30496 0.380740 0.187498 -0.318001
5.08613 7.70470 9.15493 0.459499 0.308340 1.507071
2.90917 6.96427 7.91090 -1.343874 -0.792859 0.467089
5.25416 0.86070 5.28243 -1.319337 -0.608292 0.034024
7.45470 4.68794 1.28655 -0.138391 1.609239 -1.371883
9.21388 3.35622 1.44264 0.228787 -0.107697 -0.629528
6.81883 2.46690 0.17988 -2.807915 -2.250428 -1.053549
5.36188 0.94448 2.68991 0.408057 0.275449 -2.442997
7.80877 5.10100 3.88858 -0.775491 -0.192427 0.781809
9.19536 3.28171 4.07914 0.313186 -1.097565 -1.443711
6.94996 2.72081 2.78565 0.220864 1.274678 -0.439900
4.93447 0.83873 10.52227 0.218920 -0.169743 0.129162
7.60113 4.90039 6.55887 -0.399790 0.973826 -1.397499
9.22382 3.46590 6.65490 0.922273 -1.295819 1.054331
6.76027 2.67451 5.36301 0.604959 0.133684 -1.836809
5.39045 0.99618 7.90132 -0.443363 0.234683 1.395730
7.65725 4.96262 9.15273 0.114968 1.925840 2.069340
9.20959 3.48139 9.41814 0.579153 -1.279935 -0.764806
6.94434 2.74675 8.02577 -1.476472 -1.079614 0.134360
5.26980 5.31026 5.26930 0.847443 -0.086509 0.091856
7.68646 8.69094 0.66915 1.042246 2.224145 1.567722
0.93039 7.66765 1.45507 0.069153 -0.214219 -2.045794
6.96671 6.74943 10.62198 -0.334804 -1.199345 0.163152
5.89982 5.96212 2.65621 -0.225612 -1.440080 0.466484
7.55848 0.60155 4.19195 -0.914769 0.858112 -0.173320
0.93753 7.61155 4.08994 0.808563 -0.180000 -0.711333
7.78841 7.58713 2.84825 -0.160993 -0.527370 0.143077
5.23038 5.05568 10.66230 -1.239567 -0.313498 -0.431369
7.46612 0.57963 6.64503 -0.330940 -0.619966 0.838002
9.57151 7.46982 6.49416 -0.383258 2.805421 0.512092
7.22975 7.14189 5.29153 -1.077439 -1.757730 0.808244
5.88342 5.82173 7.85008 0.349934 0.644577 -0.697899
7.49504 0.67552 9.34218 -0.101472 0.471288 -0.915923
9.52507 7.65935 9.53122 0.838786 0.153168 0.695165
7.49504 7.62208 8.11260 -0.595977 -0.298197 0.187943
7.26532 7.99847 0.14912 -1.185991 -1.147100 -0.792971
1.47897 4.43767 8.07127 -0.348873 0.491666 -0.344879
7.82781 0.92282 2.04546 -0.191957 -0.127659 -0.668985
1.19199 8.63831 7.97266 1.730317 0.009074 -0.349816
4.75148 4.65086 2.08759 0.235200 -0.391231 0.957928
4.57448 4.99502 8.12856 -0.145390 -0.561776 0.280013
7.45458 7.90167 1.96309 -0.224926 0.077363 -0.346021
6.53629 9.04030 7.93773 0.165354 -0.925317 -0.122822
-----------------------------------------------------------------------------------
total drift: 0.021163 0.000691 -0.002003
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.2371152881 eV
energy without entropy= -741.2614654387 energy(sigma->0) = -741.24523200
d Force =-0.9253974E-01[-0.105E+02, 0.104E+02] d Energy =-0.3767144E+00 0.284E+00
d Force = 0.1116241E+03[ 0.266E+02, 0.197E+03] d Ewald = 0.1447600E+03-0.331E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 557492 1
maximum distance moved by ions : 0.98E-02
--------------------------------------- Ionic step 2426 -------------------------------------------
RANDOM_SEED = 569612804 558134 1
--------------------------------------- Ionic step 2427 -------------------------------------------
RANDOM_SEED = 569612804 558776 1
--------------------------------------- Ionic step 2428 -------------------------------------------
RANDOM_SEED = 569612804 559418 1
--------------------------------------- Ionic step 2429 -------------------------------------------
RANDOM_SEED = 569612804 560060 1
--------------------------------------- Ionic step 2430 -------------------------------------------
RANDOM_SEED = 569612804 560702 1
--------------------------------------- Ionic step 2431 -------------------------------------------
RANDOM_SEED = 569612804 561344 1
--------------------------------------- Ionic step 2432 -------------------------------------------
RANDOM_SEED = 569612804 561986 1
--------------------------------------- Ionic step 2433 -------------------------------------------
RANDOM_SEED = 569612804 562628 1
--------------------------------------- Ionic step 2434 -------------------------------------------
RANDOM_SEED = 569612804 563270 1
--------------------------------------- Ionic step 2435 -------------------------------------------
RANDOM_SEED = 569612804 563912 1
--------------------------------------- Ionic step 2436 -------------------------------------------
RANDOM_SEED = 569612804 564554 1
--------------------------------------- Ionic step 2437 -------------------------------------------
RANDOM_SEED = 569612804 565196 1
--------------------------------------- Ionic step 2438 -------------------------------------------
RANDOM_SEED = 569612804 565838 1
--------------------------------------- Ionic step 2439 -------------------------------------------
RANDOM_SEED = 569612804 566480 1
--------------------------------------- Ionic step 2440 -------------------------------------------
RANDOM_SEED = 569612804 567122 1
--------------------------------------- Ionic step 2441 -------------------------------------------
RANDOM_SEED = 569612804 567764 1
--------------------------------------- Ionic step 2442 -------------------------------------------
RANDOM_SEED = 569612804 568406 1
--------------------------------------- Ionic step 2443 -------------------------------------------
RANDOM_SEED = 569612804 569048 1
--------------------------------------- Ionic step 2444 -------------------------------------------
RANDOM_SEED = 569612804 569690 1
--------------------------------------- Ionic step 2445 -------------------------------------------
RANDOM_SEED = 569612804 570332 1
--------------------------------------- Ionic step 2446 -------------------------------------------
RANDOM_SEED = 569612804 570974 1
--------------------------------------- Ionic step 2447 -------------------------------------------
RANDOM_SEED = 569612804 571616 1
--------------------------------------- Ionic step 2448 -------------------------------------------
RANDOM_SEED = 569612804 572258 1
--------------------------------------- Ionic step 2449 -------------------------------------------
RANDOM_SEED = 569612804 572900 1
--------------------------------------- Ionic step 2450 -------------------------------------------
RANDOM_SEED = 569612804 573542 1
--------------------------------------- Ionic step 2451 -------------------------------------------
RANDOM_SEED = 569612804 574184 1
--------------------------------------- Ionic step 2452 -------------------------------------------
RANDOM_SEED = 569612804 574826 1
--------------------------------------- Ionic step 2453 -------------------------------------------
RANDOM_SEED = 569612804 575468 1
--------------------------------------- Ionic step 2454 -------------------------------------------
RANDOM_SEED = 569612804 576110 1
--------------------------------------- Ionic step 2455 -------------------------------------------
RANDOM_SEED = 569612804 576752 1
--------------------------------------- Ionic step 2456 -------------------------------------------
RANDOM_SEED = 569612804 577394 1
--------------------------------------- Ionic step 2457 -------------------------------------------
RANDOM_SEED = 569612804 578036 1
--------------------------------------- Ionic step 2458 -------------------------------------------
RANDOM_SEED = 569612804 578678 1
--------------------------------------- Ionic step 2459 -------------------------------------------
RANDOM_SEED = 569612804 579320 1
--------------------------------------- Ionic step 2460 -------------------------------------------
RANDOM_SEED = 569612804 579962 1
--------------------------------------- Ionic step 2461 -------------------------------------------
RANDOM_SEED = 569612804 580604 1
--------------------------------------- Ionic step 2462 -------------------------------------------
RANDOM_SEED = 569612804 581246 1
--------------------------------------- Ionic step 2463 -------------------------------------------
RANDOM_SEED = 569612804 581888 1
--------------------------------------- Ionic step 2464 -------------------------------------------
RANDOM_SEED = 569612804 582530 1
--------------------------------------- Ionic step 2465 -------------------------------------------
RANDOM_SEED = 569612804 583172 1
--------------------------------------- Ionic step 2466 -------------------------------------------
RANDOM_SEED = 569612804 583814 1
--------------------------------------- Ionic step 2467 -------------------------------------------
RANDOM_SEED = 569612804 584456 1
--------------------------------------- Ionic step 2468 -------------------------------------------
RANDOM_SEED = 569612804 585098 1
--------------------------------------- Ionic step 2469 -------------------------------------------
RANDOM_SEED = 569612804 585740 1
--------------------------------------- Ionic step 2470 -------------------------------------------
RANDOM_SEED = 569612804 586382 1
--------------------------------------- Ionic step 2471 -------------------------------------------
RANDOM_SEED = 569612804 587024 1
--------------------------------------- Ionic step 2472 -------------------------------------------
RANDOM_SEED = 569612804 587666 1
--------------------------------------- Ionic step 2473 -------------------------------------------
RANDOM_SEED = 569612804 588308 1
--------------------------------------- Ionic step 2474 -------------------------------------------
RANDOM_SEED = 569612804 588950 1
--------------------------------------- Ionic step 2475 -------------------------------------------
RANDOM_SEED = 569612804 589592 1
--------------------------------------- Ionic step 2476 -------------------------------------------
RANDOM_SEED = 569612804 590234 1
--------------------------------------- Ionic step 2477 -------------------------------------------
RANDOM_SEED = 569612804 590876 1
--------------------------------------- Ionic step 2478 -------------------------------------------
RANDOM_SEED = 569612804 591518 1
--------------------------------------- Ionic step 2479 -------------------------------------------
RANDOM_SEED = 569612804 592160 1
--------------------------------------- Ionic step 2480 -------------------------------------------
RANDOM_SEED = 569612804 592802 1
--------------------------------------- Ionic step 2481 -------------------------------------------
RANDOM_SEED = 569612804 593444 1
--------------------------------------- Ionic step 2482 -------------------------------------------
RANDOM_SEED = 569612804 594086 1
--------------------------------------- Ionic step 2483 -------------------------------------------
RANDOM_SEED = 569612804 594728 1
--------------------------------------- Ionic step 2484 -------------------------------------------
RANDOM_SEED = 569612804 595370 1
--------------------------------------- Ionic step 2485 -------------------------------------------
RANDOM_SEED = 569612804 596012 1
--------------------------------------- Ionic step 2486 -------------------------------------------
RANDOM_SEED = 569612804 596654 1
--------------------------------------- Ionic step 2487 -------------------------------------------
RANDOM_SEED = 569612804 597296 1
--------------------------------------- Ionic step 2488 -------------------------------------------
RANDOM_SEED = 569612804 597938 1
--------------------------------------- Ionic step 2489 -------------------------------------------
RANDOM_SEED = 569612804 598580 1
--------------------------------------- Ionic step 2490 -------------------------------------------
RANDOM_SEED = 569612804 599222 1
--------------------------------------- Ionic step 2491 -------------------------------------------
RANDOM_SEED = 569612804 599864 1
--------------------------------------- Ionic step 2492 -------------------------------------------
RANDOM_SEED = 569612804 600506 1
--------------------------------------- Ionic step 2493 -------------------------------------------
RANDOM_SEED = 569612804 601148 1
--------------------------------------- Ionic step 2494 -------------------------------------------
RANDOM_SEED = 569612804 601790 1
--------------------------------------- Ionic step 2495 -------------------------------------------
RANDOM_SEED = 569612804 602432 1
--------------------------------------- Ionic step 2496 -------------------------------------------
RANDOM_SEED = 569612804 603074 1
--------------------------------------- Ionic step 2497 -------------------------------------------
RANDOM_SEED = 569612804 603716 1
--------------------------------------- Ionic step 2498 -------------------------------------------
RANDOM_SEED = 569612804 604358 1
--------------------------------------- Ionic step 2499 -------------------------------------------
RANDOM_SEED = 569612804 605000 1
--------------------------------------- Ionic step 2500 -------------------------------------------
RANDOM_SEED = 569612804 605642 1
--------------------------------------- Ionic step 2501 -------------------------------------------
RANDOM_SEED = 569612804 606284 1
--------------------------------------- Ionic step 2502 -------------------------------------------
RANDOM_SEED = 569612804 606926 1
--------------------------------------- Ionic step 2503 -------------------------------------------
RANDOM_SEED = 569612804 607568 1
--------------------------------------- Ionic step 2504 -------------------------------------------
RANDOM_SEED = 569612804 608210 1
--------------------------------------- Ionic step 2505 -------------------------------------------
RANDOM_SEED = 569612804 608852 1
--------------------------------------- Ionic step 2506 -------------------------------------------
RANDOM_SEED = 569612804 609494 1
--------------------------------------- Ionic step 2507 -------------------------------------------
RANDOM_SEED = 569612804 610136 1
--------------------------------------- Ionic step 2508 -------------------------------------------
RANDOM_SEED = 569612804 610778 1
--------------------------------------- Ionic step 2509 -------------------------------------------
RANDOM_SEED = 569612804 611420 1
--------------------------------------- Ionic step 2510 -------------------------------------------
RANDOM_SEED = 569612804 612062 1
--------------------------------------- Ionic step 2511 -------------------------------------------
RANDOM_SEED = 569612804 612704 1
--------------------------------------- Ionic step 2512 -------------------------------------------
RANDOM_SEED = 569612804 613346 1
--------------------------------------- Ionic step 2513 -------------------------------------------
RANDOM_SEED = 569612804 613988 1
--------------------------------------- Ionic step 2514 -------------------------------------------
RANDOM_SEED = 569612804 614630 1
--------------------------------------- Ionic step 2515 -------------------------------------------
RANDOM_SEED = 569612804 615272 1
--------------------------------------- Ionic step 2516 -------------------------------------------
RANDOM_SEED = 569612804 615914 1
--------------------------------------- Ionic step 2517 -------------------------------------------
RANDOM_SEED = 569612804 616556 1
--------------------------------------- Ionic step 2518 -------------------------------------------
RANDOM_SEED = 569612804 617198 1
--------------------------------------- Ionic step 2519 -------------------------------------------
RANDOM_SEED = 569612804 617840 1
--------------------------------------- Ionic step 2520 -------------------------------------------
RANDOM_SEED = 569612804 618482 1
--------------------------------------- Ionic step 2521 -------------------------------------------
RANDOM_SEED = 569612804 619124 1
--------------------------------------- Ionic step 2522 -------------------------------------------
RANDOM_SEED = 569612804 619766 1
--------------------------------------- Ionic step 2523 -------------------------------------------
RANDOM_SEED = 569612804 620408 1
--------------------------------------- Ionic step 2524 -------------------------------------------
RANDOM_SEED = 569612804 621050 1
--------------------------------------- Ionic step 2525 -------------------------------------------
RANDOM_SEED = 569612804 621692 1
--------------------------------------- Ionic step 2526 -------------------------------------------
RANDOM_SEED = 569612804 622334 1
--------------------------------------- Ionic step 2527 -------------------------------------------
RANDOM_SEED = 569612804 622976 1
--------------------------------------- Ionic step 2528 -------------------------------------------
RANDOM_SEED = 569612804 623618 1
--------------------------------------- Ionic step 2529 -------------------------------------------
RANDOM_SEED = 569612804 624260 1
--------------------------------------- Ionic step 2530 -------------------------------------------
RANDOM_SEED = 569612804 624902 1
--------------------------------------- Ionic step 2531 -------------------------------------------
RANDOM_SEED = 569612804 625544 1
--------------------------------------- Ionic step 2532 -------------------------------------------
RANDOM_SEED = 569612804 626186 1
--------------------------------------- Ionic step 2533 -------------------------------------------
RANDOM_SEED = 569612804 626828 1
--------------------------------------- Ionic step 2534 -------------------------------------------
RANDOM_SEED = 569612804 627470 1
--------------------------------------- Ionic step 2535 -------------------------------------------
RANDOM_SEED = 569612804 628112 1
--------------------------------------- Ionic step 2536 -------------------------------------------
RANDOM_SEED = 569612804 628754 1
--------------------------------------- Ionic step 2537 -------------------------------------------
RANDOM_SEED = 569612804 629396 1
--------------------------------------- Ionic step 2538 -------------------------------------------
RANDOM_SEED = 569612804 630038 1
--------------------------------------- Ionic step 2539 -------------------------------------------
RANDOM_SEED = 569612804 630680 1
--------------------------------------- Ionic step 2540 -------------------------------------------
RANDOM_SEED = 569612804 631322 1
--------------------------------------- Ionic step 2541 -------------------------------------------
RANDOM_SEED = 569612804 631964 1
--------------------------------------- Ionic step 2542 -------------------------------------------
RANDOM_SEED = 569612804 632606 1
--------------------------------------- Ionic step 2543 -------------------------------------------
RANDOM_SEED = 569612804 633248 1
--------------------------------------- Ionic step 2544 -------------------------------------------
RANDOM_SEED = 569612804 633890 1
--------------------------------------- Ionic step 2545 -------------------------------------------
--------------------------------------------
Iteration 2545( 1) number of electron 520.0000278 magnetization
--------------------------------------------
Iteration 2545( 2) number of electron 520.0000278 magnetization
--------------------------------------------
Iteration 2545( 3) number of electron 520.0000278 magnetization
--------------------------------------------
Iteration 2545( 4) number of electron 519.9999928 magnetization
--------------------------------------------
Iteration 2545( 5) number of electron 519.9999931 magnetization
--------------------------------------------
Iteration 2545( 6) number of electron 519.9999933 magnetization
--------------------------------------------
Iteration 2545( 7) number of electron 519.9999932 magnetization
--------------------------------------------
Iteration 2545( 8) number of electron 519.9999932 magnetization
--------------------------------------------
Iteration 2545( 9) number of electron 519.9999932 magnetization
--------------------------------------------
Iteration 2545( 10) number of electron 519.9999932 magnetization
--------------------------------------------
Iteration 2545( 11) number of electron 519.9999932 magnetization
--------------------------------------------
Iteration 2545( 12) number of electron 519.9999932 magnetization
--------------------------------------------
Iteration 2545( 13) number of electron 519.9999932 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -3.0563957 -5.3497963 3.1086170 -11.7188265 -2.1911823 -5.7723559
in kB -5.6859029 -9.9523838 5.7830517 -21.8008781 -4.0763210 -10.7384838
external PRESSURE = -3.2850783 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 8.44 kB
total pressure = 5.16 kB
Total+kin. 3.082 -2.096 14.492 -20.810 -4.577 -12.095
energy-cutoff : 400.00
volume of cell : 861.23
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.88682 4.03348 10.71040 1.375173 -1.981879 1.679596
1.54359 1.70760 1.40614 0.546372 -0.332770 2.235823
3.76394 3.73467 2.81358 0.829292 -0.848865 -0.875890
1.61281 1.75184 4.13279 0.139745 0.406791 -1.911834
4.02459 4.04117 5.45084 1.284724 -0.522448 -0.227324
1.65397 1.73150 6.77869 -0.314206 0.660241 1.124668
3.80521 3.76267 8.11981 0.585585 -0.403521 -0.980177
1.59721 1.81992 9.41592 -0.767920 -0.645607 -0.244980
4.58397 8.75432 10.65754 0.302105 0.451399 1.748468
1.98692 6.15144 1.45094 0.946644 0.491206 0.795301
4.17200 8.22147 2.71822 -1.869987 -0.742844 -0.905500
1.96370 6.09767 4.06591 1.600588 1.241172 1.100842
4.65228 8.72161 5.35570 1.314277 1.690806 -0.177860
1.92314 6.14916 6.65796 1.280285 0.889588 -1.068430
4.09444 8.23413 8.05544 -1.348302 0.161170 -1.200961
2.05288 6.22435 9.50485 -0.696978 1.205147 0.195738
8.75859 4.58396 0.24224 1.163257 0.128659 -0.849525
5.67010 1.75846 1.38039 -0.577821 1.056685 -1.801881
8.12903 4.00317 2.85247 -0.790410 -0.521916 0.275866
6.10745 1.80353 4.11974 0.100583 1.766512 -0.013992
8.79660 4.55103 5.50717 -0.607588 0.281654 -1.726570
6.09465 1.88357 6.64388 -0.756711 0.116907 0.789674
8.15319 4.04099 8.13886 0.221866 -1.346801 -0.475290
6.19436 1.92078 9.48491 -0.931846 0.750812 0.500869
9.28139 9.04265 0.34329 -0.377431 0.567865 -0.201935
6.03537 5.99182 1.07589 -1.605937 -1.180212 0.834495
9.31824 9.07493 3.10922 0.682427 -0.202157 -0.856980
6.87264 6.85383 3.94736 -1.881968 -2.417294 -2.134720
9.47324 9.16466 5.72042 -1.603688 -0.472527 -1.228597
6.29784 6.07722 6.44251 -1.416984 0.145967 -1.429722
8.92464 8.77391 8.28221 1.374254 1.283550 0.280233
6.78618 6.66620 9.02609 1.046497 1.224556 1.806796
0.86152 0.87869 5.44985 -1.786295 -1.597593 1.428145
3.00309 4.58971 1.40459 -1.500757 1.755414 0.704762
4.47262 2.92375 1.33122 0.088449 -1.205727 1.064090
2.37409 2.45354 0.12863 -1.067121 -0.362405 -1.278067
0.73759 0.91221 2.87299 0.368284 0.880580 -1.031609
3.06517 4.59057 4.14935 -0.620328 1.268117 -0.183589
4.54720 2.75985 4.19117 -0.205826 1.381841 0.129591
2.46650 2.52181 2.77393 -1.286418 -0.810160 -0.263190
0.60933 0.90302 0.14030 -0.538583 -0.313007 -0.400719
3.03693 4.71491 6.72678 -0.708612 -0.178034 0.582676
4.54169 2.94478 6.69898 1.237591 -0.689853 0.894890
2.23838 2.56764 5.44402 2.078660 0.190732 0.441195
0.64338 1.34982 8.08002 1.292779 0.270099 -0.005939
2.96478 4.67471 9.44902 -1.898476 1.173906 0.176343
4.57359 2.94518 9.48659 0.568580 -0.006742 -0.217945
2.48104 2.52841 8.10090 1.812523 2.491890 0.299528
0.95942 5.30318 5.40991 0.052931 0.072686 -1.106316
2.70892 0.25918 1.42888 0.026762 1.106877 -0.476242
4.92113 7.61086 1.28574 1.498342 -0.473331 -1.491120
2.80231 6.89193 0.10487 0.053203 -0.821992 -0.180976
1.10897 5.54675 2.76113 -0.292518 -0.108708 -0.103533
2.79039 0.36025 3.99083 1.542916 -1.357379 1.756758
5.28041 7.82771 3.93545 -0.240601 0.802727 2.502565
3.05712 6.87201 2.77735 0.058923 0.586060 0.340516
0.93456 5.45225 0.20864 -1.446509 -2.320287 -1.028629
2.91775 0.42325 6.86381 -0.762054 0.587471 -1.804421
5.02210 7.68444 6.60314 0.485939 -1.136931 1.091197
2.88161 6.78511 5.43956 -0.945120 -0.077141 -0.742652
1.13815 5.51107 8.04170 -0.275981 -1.237962 1.605122
2.76607 0.31583 9.37407 -2.055745 1.232960 -0.229338
5.15295 7.86409 9.25010 1.817884 -1.711858 0.711560
2.77616 7.13764 8.10206 0.719900 -1.096059 0.017028
5.34814 0.74338 5.42101 -1.544002 -0.077067 0.120829
7.49967 4.87527 1.28422 -0.356451 0.542963 0.482901
9.25386 3.56623 1.60461 0.783648 -0.581672 -0.247404
6.64697 2.48913 0.27228 0.671143 -0.081059 0.061593
5.50864 0.95412 2.75878 -0.341224 -0.672421 0.363484
7.71253 5.20425 4.05012 1.485943 -0.726721 0.612155
0.33507 3.06246 4.02969 -2.000448 0.854871 0.687192
6.89658 2.88499 2.87611 0.293729 -0.412045 0.371178
5.02909 0.84283 10.70311 -0.195003 0.378227 0.229570
7.58967 4.97324 6.71749 0.620858 0.549052 -1.119740
9.30526 3.69877 6.87963 0.581673 -1.156828 0.992611
6.74581 2.74497 5.41346 0.160196 0.162758 0.117171
5.52889 1.06911 8.13562 -1.313935 0.187342 -1.141231
7.85009 5.23684 9.25225 0.273608 1.038058 0.967950
9.27330 3.57105 9.61120 -0.211195 1.307982 0.586992
6.92623 2.94917 8.20284 -0.736817 -0.173160 -0.160780
5.28646 5.20898 5.55011 -0.689602 -0.594551 -0.987720
7.71799 8.72400 0.88620 1.258577 0.862776 1.158228
1.01070 7.83735 1.55541 0.555925 -1.279685 0.228718
6.96335 6.86506 10.61351 -0.284142 -0.054902 0.145959
6.07284 6.23140 2.65650 0.500019 -1.322548 -0.334527
7.64797 0.71606 4.37233 -0.640798 1.206036 0.249100
1.05563 7.71309 4.19011 0.482174 -0.237072 -0.013592
7.85686 7.81102 3.17809 2.113917 1.855976 -1.826613
5.03272 5.09067 0.12896 1.971831 1.498843 0.458308
7.50303 0.83708 6.79832 1.458144 -1.354408 0.652151
9.55554 7.78381 6.67868 0.473427 0.544089 0.579327
7.18793 7.11488 5.48289 -0.586493 -0.440564 1.833091
5.93142 5.92236 7.98294 -0.935785 0.212269 -0.405823
7.55223 0.87358 9.47916 0.922182 -0.789512 -0.085675
9.66775 7.94611 9.85878 0.110832 -0.587585 -1.332736
7.52782 7.92250 8.25894 -0.857350 -1.884867 0.255625
7.45426 7.89514 0.42042 -0.688068 -0.134373 -0.460150
1.30526 4.51639 8.06519 -0.071106 0.791310 -0.047470
7.75136 0.85281 2.06014 0.297378 0.753251 0.357831
1.29269 8.70872 8.04205 -0.374089 -0.809244 -0.337607
5.02217 4.42359 2.81059 -0.028979 0.924535 -0.021753
4.72307 4.81826 8.28653 0.057816 -0.468978 -0.515519
7.54277 8.34352 2.35711 -0.551621 -0.839565 -0.760320
6.66410 9.11946 8.18609 0.016628 -0.193397 -0.012808
-----------------------------------------------------------------------------------
total drift: 0.001159 -0.003854 -0.041620
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.9268327285 eV
energy without entropy= -740.9387294675 energy(sigma->0) = -740.93079831
d Force =-0.3712094E+00[-0.120E+02, 0.113E+02] d Energy =-0.3102826E+00-0.609E-01
d Force =-0.2089551E+03[-0.277E+03,-0.141E+03] d Ewald =-0.2867930E+03 0.778E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 634532 1
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 2546 -------------------------------------------
RANDOM_SEED = 569612804 635174 1
--------------------------------------- Ionic step 2547 -------------------------------------------
RANDOM_SEED = 569612804 635816 1
--------------------------------------- Ionic step 2548 -------------------------------------------
RANDOM_SEED = 569612804 636458 1
--------------------------------------- Ionic step 2549 -------------------------------------------
RANDOM_SEED = 569612804 637100 1
--------------------------------------- Ionic step 2550 -------------------------------------------
RANDOM_SEED = 569612804 637742 1
--------------------------------------- Ionic step 2551 -------------------------------------------
RANDOM_SEED = 569612804 638384 1
--------------------------------------- Ionic step 2552 -------------------------------------------
RANDOM_SEED = 569612804 639026 1
--------------------------------------- Ionic step 2553 -------------------------------------------
RANDOM_SEED = 569612804 639668 1
--------------------------------------- Ionic step 2554 -------------------------------------------
RANDOM_SEED = 569612804 640310 1
--------------------------------------- Ionic step 2555 -------------------------------------------
RANDOM_SEED = 569612804 640952 1
--------------------------------------- Ionic step 2556 -------------------------------------------
RANDOM_SEED = 569612804 641594 1
--------------------------------------- Ionic step 2557 -------------------------------------------
RANDOM_SEED = 569612804 642236 1
--------------------------------------- Ionic step 2558 -------------------------------------------
RANDOM_SEED = 569612804 642878 1
--------------------------------------- Ionic step 2559 -------------------------------------------
RANDOM_SEED = 569612804 643520 1
--------------------------------------- Ionic step 2560 -------------------------------------------
RANDOM_SEED = 569612804 644162 1
--------------------------------------- Ionic step 2561 -------------------------------------------
RANDOM_SEED = 569612804 644804 1
--------------------------------------- Ionic step 2562 -------------------------------------------
RANDOM_SEED = 569612804 645446 1
--------------------------------------- Ionic step 2563 -------------------------------------------
RANDOM_SEED = 569612804 646088 1
--------------------------------------- Ionic step 2564 -------------------------------------------
RANDOM_SEED = 569612804 646730 1
--------------------------------------- Ionic step 2565 -------------------------------------------
RANDOM_SEED = 569612804 647372 1
--------------------------------------- Ionic step 2566 -------------------------------------------
RANDOM_SEED = 569612804 648014 1
--------------------------------------- Ionic step 2567 -------------------------------------------
RANDOM_SEED = 569612804 648656 1
--------------------------------------- Ionic step 2568 -------------------------------------------
RANDOM_SEED = 569612804 649298 1
--------------------------------------- Ionic step 2569 -------------------------------------------
RANDOM_SEED = 569612804 649940 1
--------------------------------------- Ionic step 2570 -------------------------------------------
RANDOM_SEED = 569612804 650582 1
--------------------------------------- Ionic step 2571 -------------------------------------------
RANDOM_SEED = 569612804 651224 1
--------------------------------------- Ionic step 2572 -------------------------------------------
RANDOM_SEED = 569612804 651866 1
--------------------------------------- Ionic step 2573 -------------------------------------------
RANDOM_SEED = 569612804 652508 1
--------------------------------------- Ionic step 2574 -------------------------------------------
RANDOM_SEED = 569612804 653150 1
--------------------------------------- Ionic step 2575 -------------------------------------------
RANDOM_SEED = 569612804 653792 1
--------------------------------------- Ionic step 2576 -------------------------------------------
RANDOM_SEED = 569612804 654434 1
--------------------------------------- Ionic step 2577 -------------------------------------------
RANDOM_SEED = 569612804 655076 1
--------------------------------------- Ionic step 2578 -------------------------------------------
RANDOM_SEED = 569612804 655718 1
--------------------------------------- Ionic step 2579 -------------------------------------------
RANDOM_SEED = 569612804 656360 1
--------------------------------------- Ionic step 2580 -------------------------------------------
RANDOM_SEED = 569612804 657002 1
--------------------------------------- Ionic step 2581 -------------------------------------------
RANDOM_SEED = 569612804 657644 1
--------------------------------------- Ionic step 2582 -------------------------------------------
RANDOM_SEED = 569612804 658286 1
--------------------------------------- Ionic step 2583 -------------------------------------------
RANDOM_SEED = 569612804 658928 1
--------------------------------------- Ionic step 2584 -------------------------------------------
RANDOM_SEED = 569612804 659570 1
--------------------------------------- Ionic step 2585 -------------------------------------------
RANDOM_SEED = 569612804 660212 1
--------------------------------------- Ionic step 2586 -------------------------------------------
RANDOM_SEED = 569612804 660854 1
--------------------------------------- Ionic step 2587 -------------------------------------------
RANDOM_SEED = 569612804 661496 1
--------------------------------------- Ionic step 2588 -------------------------------------------
RANDOM_SEED = 569612804 662138 1
--------------------------------------- Ionic step 2589 -------------------------------------------
RANDOM_SEED = 569612804 662780 1
--------------------------------------- Ionic step 2590 -------------------------------------------
RANDOM_SEED = 569612804 663422 1
--------------------------------------- Ionic step 2591 -------------------------------------------
RANDOM_SEED = 569612804 664064 1
--------------------------------------- Ionic step 2592 -------------------------------------------
RANDOM_SEED = 569612804 664706 1
--------------------------------------- Ionic step 2593 -------------------------------------------
RANDOM_SEED = 569612804 665348 1
--------------------------------------- Ionic step 2594 -------------------------------------------
RANDOM_SEED = 569612804 665990 1
--------------------------------------- Ionic step 2595 -------------------------------------------
RANDOM_SEED = 569612804 666632 1
--------------------------------------- Ionic step 2596 -------------------------------------------
RANDOM_SEED = 569612804 667274 1
--------------------------------------- Ionic step 2597 -------------------------------------------
RANDOM_SEED = 569612804 667916 1
--------------------------------------- Ionic step 2598 -------------------------------------------
RANDOM_SEED = 569612804 668558 1
--------------------------------------- Ionic step 2599 -------------------------------------------
RANDOM_SEED = 569612804 669200 1
--------------------------------------- Ionic step 2600 -------------------------------------------
RANDOM_SEED = 569612804 669842 1
--------------------------------------- Ionic step 2601 -------------------------------------------
RANDOM_SEED = 569612804 670484 1
--------------------------------------- Ionic step 2602 -------------------------------------------
RANDOM_SEED = 569612804 671126 1
--------------------------------------- Ionic step 2603 -------------------------------------------
RANDOM_SEED = 569612804 671768 1
--------------------------------------- Ionic step 2604 -------------------------------------------
RANDOM_SEED = 569612804 672410 1
--------------------------------------- Ionic step 2605 -------------------------------------------
RANDOM_SEED = 569612804 673052 1
--------------------------------------- Ionic step 2606 -------------------------------------------
RANDOM_SEED = 569612804 673694 1
--------------------------------------- Ionic step 2607 -------------------------------------------
RANDOM_SEED = 569612804 674336 1
--------------------------------------- Ionic step 2608 -------------------------------------------
RANDOM_SEED = 569612804 674978 1
--------------------------------------- Ionic step 2609 -------------------------------------------
RANDOM_SEED = 569612804 675620 1
--------------------------------------- Ionic step 2610 -------------------------------------------
RANDOM_SEED = 569612804 676262 1
--------------------------------------- Ionic step 2611 -------------------------------------------
RANDOM_SEED = 569612804 676904 1
--------------------------------------- Ionic step 2612 -------------------------------------------
RANDOM_SEED = 569612804 677546 1
--------------------------------------- Ionic step 2613 -------------------------------------------
RANDOM_SEED = 569612804 678188 1
--------------------------------------- Ionic step 2614 -------------------------------------------
RANDOM_SEED = 569612804 678830 1
--------------------------------------- Ionic step 2615 -------------------------------------------
RANDOM_SEED = 569612804 679472 1
--------------------------------------- Ionic step 2616 -------------------------------------------
RANDOM_SEED = 569612804 680114 1
--------------------------------------- Ionic step 2617 -------------------------------------------
RANDOM_SEED = 569612804 680756 1
--------------------------------------- Ionic step 2618 -------------------------------------------
--------------------------------------------
Iteration 2618( 1) number of electron 519.9999932 magnetization
--------------------------------------------
Iteration 2618( 2) number of electron 519.9999932 magnetization
--------------------------------------------
Iteration 2618( 3) number of electron 519.9999932 magnetization
--------------------------------------------
Iteration 2618( 4) number of electron 520.0000044 magnetization
--------------------------------------------
Iteration 2618( 5) number of electron 520.0000047 magnetization
--------------------------------------------
Iteration 2618( 6) number of electron 520.0000048 magnetization
--------------------------------------------
Iteration 2618( 7) number of electron 520.0000048 magnetization
--------------------------------------------
Iteration 2618( 8) number of electron 520.0000048 magnetization
--------------------------------------------
Iteration 2618( 9) number of electron 520.0000049 magnetization
--------------------------------------------
Iteration 2618( 10) number of electron 520.0000048 magnetization
--------------------------------------------
Iteration 2618( 11) number of electron 520.0000048 magnetization
--------------------------------------------
Iteration 2618( 12) number of electron 520.0000048 magnetization
--------------------------------------------
Iteration 2618( 13) number of electron 520.0000048 magnetization
--------------------------------------------
Iteration 2618( 14) number of electron 520.0000048 magnetization
--------------------------------------------
Iteration 2618( 15) number of electron 520.0000048 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 15.6445360 9.0943897 14.5827664 -12.9748121 -2.5089946 -2.1220710
in kB 29.4181990 17.1012145 27.4216329 -24.3980138 -4.7179476 -3.9903712
external PRESSURE = 24.6470155 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.82 kB
total pressure = 31.47 kB
Total+kin. 36.828 23.631 33.949 -24.013 -3.579 -3.870
energy-cutoff : 400.00
volume of cell : 852.03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.95814 3.98676 0.13972 -0.569097 1.631891 -0.478465
1.49503 1.70210 1.53802 -0.445203 0.506060 -1.202685
3.59636 3.77355 2.84199 2.056284 1.730891 -0.727894
1.57742 1.68931 4.17608 -0.130005 -0.275172 0.531924
3.81508 3.85997 5.45290 1.750868 1.779578 1.074281
1.65206 1.80443 6.86337 -0.092924 -0.088491 -0.037383
3.86229 3.71989 8.02214 -0.714153 2.976051 3.227587
1.51116 1.80161 9.48267 0.997284 -0.325592 0.568319
4.46567 8.68201 10.77604 0.057014 0.328882 -1.398605
1.93513 6.10582 1.47943 0.055487 -0.710326 0.976478
4.05777 8.20964 2.83631 0.591673 -1.347169 1.530762
2.00787 6.13274 4.14754 -0.980787 -0.550542 0.368692
4.74942 8.77368 5.46064 0.522828 -0.365552 -0.053227
1.81154 6.13075 6.65093 1.278921 -0.414248 1.365506
3.95909 8.20712 8.08601 0.209229 -0.744154 0.090856
2.00689 6.10273 9.55892 0.245678 0.472604 -0.472398
8.64248 4.59364 0.21630 0.755640 -0.404753 1.098687
5.52756 1.82102 1.33891 -1.057357 -2.563860 2.266281
8.10105 3.97534 2.99772 2.072436 0.043491 -3.440000
6.08369 2.00715 4.14864 -0.169991 -0.278048 -1.797357
8.72680 4.50788 5.48896 0.785578 1.875413 1.493705
6.03459 1.86674 6.74852 1.116752 0.741351 -1.510768
8.09922 3.97148 8.16238 1.198656 1.732555 -0.537943
6.12816 1.93704 9.47969 -0.637721 0.852660 1.529500
9.25207 8.99139 0.30725 1.694985 1.366153 -0.413081
6.02846 6.14294 1.29894 -0.667305 -3.008536 -1.055241
9.14370 8.94572 3.06377 0.519944 0.051579 1.462218
6.92803 6.69002 3.89593 -0.610033 1.591405 0.311227
9.31192 9.17326 5.63809 -0.227308 -1.274505 1.933403
6.13067 6.04217 6.46327 -0.714878 -0.456189 -3.013876
8.89204 8.70941 8.31334 1.852473 -0.046538 -1.259048
6.70885 6.64239 9.14587 0.247042 0.096168 0.535192
0.70688 0.92791 5.56022 0.199129 -0.601230 -0.133596
2.99555 4.72187 1.43181 -0.635255 -1.179644 0.803545
4.35908 2.93255 1.37708 -0.579480 -0.725963 1.154901
2.25018 2.36780 0.16890 0.463950 0.640166 -0.534573
0.82586 0.87126 2.88924 -0.429883 -0.765731 -0.326752
2.87288 4.57020 4.24863 0.636817 0.226517 -1.322682
4.49323 2.87538 4.15557 0.109917 -0.010248 0.932406
2.35168 2.54791 2.81799 0.353538 -0.621835 0.645019
0.58883 0.83013 0.12789 -1.224237 -0.493855 0.654015
2.88754 4.63431 6.78704 0.375837 -1.370408 -1.239117
4.66741 2.93397 6.83669 -0.207565 -1.439489 -2.230587
2.35786 2.48301 5.49666 1.382087 0.595800 -0.674385
0.78204 1.29661 8.12754 -1.515187 0.309944 -0.400212
3.10682 4.77417 9.58825 -0.890010 -0.791262 -1.262025
4.64570 3.03852 9.48590 1.392335 -0.409260 0.270975
2.62025 2.56482 8.19307 -1.278274 0.470793 -0.104222
0.93454 5.31428 5.40855 -1.367260 -1.238458 -0.320116
2.74565 0.31252 1.41175 -0.683577 -0.174797 1.201832
4.99674 7.61354 1.41445 0.630920 -1.178464 0.345559
2.79969 6.73439 0.16375 -0.184565 1.932802 0.375803
1.12368 5.50124 2.80230 -0.166162 0.408392 0.653685
2.71494 0.22634 4.19064 0.093211 1.403318 -0.810973
5.25436 7.81718 4.04382 0.137799 0.624431 0.009026
3.00333 6.85437 2.94544 0.910194 1.908772 -1.658851
0.94373 5.21745 0.19425 -0.723353 0.568419 -0.391851
2.85583 0.45199 6.79618 0.087508 0.235550 -0.328392
4.96120 7.62691 6.66639 0.545634 -0.161542 0.753879
2.76868 6.80971 5.50141 0.389811 -0.264776 -0.733503
1.13054 5.28515 8.21050 -0.476035 1.567694 -0.010741
2.53329 0.22979 9.33457 1.451984 -0.024228 1.492143
5.09939 7.74848 9.37008 0.196887 0.013387 -0.290513
2.80950 6.99717 8.08938 -0.946423 -1.283262 0.739097
5.26473 0.91588 5.45987 -1.077006 -0.954745 0.039088
7.55380 5.01526 1.40311 0.109448 0.034726 0.980475
9.23370 3.48013 1.68206 -1.011853 0.538349 -0.323813
6.56072 2.49685 0.36896 1.987945 0.044811 -3.231943
5.44492 1.01546 2.79152 0.158724 1.151254 -0.932557
7.92272 5.21255 4.13137 -0.837566 -0.140059 -0.527899
9.17896 3.35115 4.32686 -0.506981 0.886241 -0.873015
6.92653 2.92482 2.83359 -1.963416 -0.731873 1.881699
4.87929 0.88673 10.70727 0.615189 0.307461 -0.021486
7.62192 4.98722 6.76420 -0.688851 0.401644 -0.818637
9.30105 3.70088 6.85692 1.209126 -2.458566 2.229959
6.73152 2.81201 5.47144 -0.328095 -0.389043 1.093851
5.37437 1.01206 8.19217 0.296202 -0.197714 -0.556112
7.72878 5.14435 9.44261 -0.564966 0.425633 -0.786523
9.17750 3.53741 9.65222 -0.090650 -0.066483 -0.859424
6.87336 2.90256 8.16680 -0.828482 -0.929881 0.385169
5.17297 5.09628 5.56614 -0.657664 -0.437341 -0.336806
7.71269 8.83916 0.88026 0.028667 1.082553 2.147564
0.88894 7.67220 1.56527 1.337367 -0.577929 -0.010275
6.99979 6.99324 10.71895 -0.983923 -1.043030 0.899983
5.94256 5.83844 2.92700 0.995488 1.525417 -1.418597
7.53624 0.90465 4.29014 0.396944 -1.323515 -0.384052
0.89012 7.62636 4.28309 -0.139259 1.429228 -1.671982
7.83992 7.75614 3.00039 -0.635159 -0.616372 0.179460
5.18134 5.09034 0.31321 1.547620 1.643974 0.345206
7.44146 0.74607 6.82869 -0.338772 0.374386 -0.406923
9.54993 7.80585 6.71461 -0.550531 0.170830 -0.079864
7.04752 7.01840 5.48373 0.165466 0.026679 0.131033
5.93221 5.90998 7.98899 -0.139377 0.380324 2.877456
7.54173 0.83024 9.38530 -1.089739 1.535966 1.168230
9.59997 7.91664 9.85241 1.150205 -2.464629 -0.515386
7.64665 7.67784 8.28912 -2.219060 -0.734436 0.670021
7.29213 8.03936 0.41644 -0.869870 -0.673842 -1.386841
1.37674 4.33070 8.26368 0.354996 0.357644 -0.332629
7.97156 1.08429 2.06487 -0.727208 0.000309 -0.462388
1.29243 8.46614 8.06809 0.278616 0.599201 0.114965
4.82433 4.62454 2.78475 -1.733083 -1.172642 0.350550
4.63230 4.90359 7.98285 -0.253697 -0.912678 0.551673
7.76733 8.28832 1.81392 -1.107710 -0.026471 0.210662
6.61409 9.05525 8.42464 -0.332090 -0.158552 -0.539692
-----------------------------------------------------------------------------------
total drift: -0.000699 0.001421 0.005641
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.0807596903 eV
energy without entropy= -741.1105421818 energy(sigma->0) = -741.09068719
d Force = 0.1170609E+00[-0.119E+02, 0.121E+02] d Energy = 0.1539270E+00-0.369E-01
d Force = 0.3462148E+02[-0.253E+02, 0.946E+02] d Ewald = 0.1327123E+03-0.981E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 681398 1
maximum distance moved by ions : 0.83E-02
--------------------------------------- Ionic step 2619 -------------------------------------------
RANDOM_SEED = 569612804 682040 1
--------------------------------------- Ionic step 2620 -------------------------------------------
RANDOM_SEED = 569612804 682682 1
--------------------------------------- Ionic step 2621 -------------------------------------------
RANDOM_SEED = 569612804 683324 1
--------------------------------------- Ionic step 2622 -------------------------------------------
RANDOM_SEED = 569612804 683966 1
--------------------------------------- Ionic step 2623 -------------------------------------------
RANDOM_SEED = 569612804 684608 1
--------------------------------------- Ionic step 2624 -------------------------------------------
RANDOM_SEED = 569612804 685250 1
--------------------------------------- Ionic step 2625 -------------------------------------------
RANDOM_SEED = 569612804 685892 1
--------------------------------------- Ionic step 2626 -------------------------------------------
RANDOM_SEED = 569612804 686534 1
--------------------------------------- Ionic step 2627 -------------------------------------------
RANDOM_SEED = 569612804 687176 1
--------------------------------------- Ionic step 2628 -------------------------------------------
RANDOM_SEED = 569612804 687818 1
--------------------------------------- Ionic step 2629 -------------------------------------------
RANDOM_SEED = 569612804 688460 1
--------------------------------------- Ionic step 2630 -------------------------------------------
RANDOM_SEED = 569612804 689102 1
--------------------------------------- Ionic step 2631 -------------------------------------------
RANDOM_SEED = 569612804 689744 1
--------------------------------------- Ionic step 2632 -------------------------------------------
RANDOM_SEED = 569612804 690386 1
--------------------------------------- Ionic step 2633 -------------------------------------------
RANDOM_SEED = 569612804 691028 1
--------------------------------------- Ionic step 2634 -------------------------------------------
RANDOM_SEED = 569612804 691670 1
--------------------------------------- Ionic step 2635 -------------------------------------------
RANDOM_SEED = 569612804 692312 1
--------------------------------------- Ionic step 2636 -------------------------------------------
RANDOM_SEED = 569612804 692954 1
--------------------------------------- Ionic step 2637 -------------------------------------------
RANDOM_SEED = 569612804 693596 1
--------------------------------------- Ionic step 2638 -------------------------------------------
RANDOM_SEED = 569612804 694238 1
--------------------------------------- Ionic step 2639 -------------------------------------------
RANDOM_SEED = 569612804 694880 1
--------------------------------------- Ionic step 2640 -------------------------------------------
RANDOM_SEED = 569612804 695522 1
--------------------------------------- Ionic step 2641 -------------------------------------------
RANDOM_SEED = 569612804 696164 1
--------------------------------------- Ionic step 2642 -------------------------------------------
RANDOM_SEED = 569612804 696806 1
--------------------------------------- Ionic step 2643 -------------------------------------------
RANDOM_SEED = 569612804 697448 1
--------------------------------------- Ionic step 2644 -------------------------------------------
RANDOM_SEED = 569612804 698090 1
--------------------------------------- Ionic step 2645 -------------------------------------------
RANDOM_SEED = 569612804 698732 1
--------------------------------------- Ionic step 2646 -------------------------------------------
RANDOM_SEED = 569612804 699374 1
--------------------------------------- Ionic step 2647 -------------------------------------------
RANDOM_SEED = 569612804 700016 1
--------------------------------------- Ionic step 2648 -------------------------------------------
RANDOM_SEED = 569612804 700658 1
--------------------------------------- Ionic step 2649 -------------------------------------------
RANDOM_SEED = 569612804 701300 1
--------------------------------------- Ionic step 2650 -------------------------------------------
RANDOM_SEED = 569612804 701942 1
--------------------------------------- Ionic step 2651 -------------------------------------------
RANDOM_SEED = 569612804 702584 1
--------------------------------------- Ionic step 2652 -------------------------------------------
RANDOM_SEED = 569612804 703226 1
--------------------------------------- Ionic step 2653 -------------------------------------------
RANDOM_SEED = 569612804 703868 1
--------------------------------------- Ionic step 2654 -------------------------------------------
RANDOM_SEED = 569612804 704510 1
--------------------------------------- Ionic step 2655 -------------------------------------------
RANDOM_SEED = 569612804 705152 1
--------------------------------------- Ionic step 2656 -------------------------------------------
RANDOM_SEED = 569612804 705794 1
--------------------------------------- Ionic step 2657 -------------------------------------------
RANDOM_SEED = 569612804 706436 1
--------------------------------------- Ionic step 2658 -------------------------------------------
RANDOM_SEED = 569612804 707078 1
--------------------------------------- Ionic step 2659 -------------------------------------------
RANDOM_SEED = 569612804 707720 1
--------------------------------------- Ionic step 2660 -------------------------------------------
RANDOM_SEED = 569612804 708362 1
--------------------------------------- Ionic step 2661 -------------------------------------------
RANDOM_SEED = 569612804 709004 1
--------------------------------------- Ionic step 2662 -------------------------------------------
RANDOM_SEED = 569612804 709646 1
--------------------------------------- Ionic step 2663 -------------------------------------------
RANDOM_SEED = 569612804 710288 1
--------------------------------------- Ionic step 2664 -------------------------------------------
RANDOM_SEED = 569612804 710930 1
--------------------------------------- Ionic step 2665 -------------------------------------------
RANDOM_SEED = 569612804 711572 1
--------------------------------------- Ionic step 2666 -------------------------------------------
RANDOM_SEED = 569612804 712214 1
--------------------------------------- Ionic step 2667 -------------------------------------------
RANDOM_SEED = 569612804 712856 1
--------------------------------------- Ionic step 2668 -------------------------------------------
RANDOM_SEED = 569612804 713498 1
--------------------------------------- Ionic step 2669 -------------------------------------------
RANDOM_SEED = 569612804 714140 1
--------------------------------------- Ionic step 2670 -------------------------------------------
RANDOM_SEED = 569612804 714782 1
--------------------------------------- Ionic step 2671 -------------------------------------------
RANDOM_SEED = 569612804 715424 1
--------------------------------------- Ionic step 2672 -------------------------------------------
RANDOM_SEED = 569612804 716066 1
--------------------------------------- Ionic step 2673 -------------------------------------------
RANDOM_SEED = 569612804 716708 1
--------------------------------------- Ionic step 2674 -------------------------------------------
RANDOM_SEED = 569612804 717350 1
--------------------------------------- Ionic step 2675 -------------------------------------------
RANDOM_SEED = 569612804 717992 1
--------------------------------------- Ionic step 2676 -------------------------------------------
RANDOM_SEED = 569612804 718634 1
--------------------------------------- Ionic step 2677 -------------------------------------------
RANDOM_SEED = 569612804 719276 1
--------------------------------------- Ionic step 2678 -------------------------------------------
RANDOM_SEED = 569612804 719918 1
--------------------------------------- Ionic step 2679 -------------------------------------------
RANDOM_SEED = 569612804 720560 1
--------------------------------------- Ionic step 2680 -------------------------------------------
RANDOM_SEED = 569612804 721202 1
--------------------------------------- Ionic step 2681 -------------------------------------------
RANDOM_SEED = 569612804 721844 1
--------------------------------------- Ionic step 2682 -------------------------------------------
RANDOM_SEED = 569612804 722486 1
--------------------------------------- Ionic step 2683 -------------------------------------------
RANDOM_SEED = 569612804 723128 1
--------------------------------------- Ionic step 2684 -------------------------------------------
RANDOM_SEED = 569612804 723770 1
--------------------------------------- Ionic step 2685 -------------------------------------------
RANDOM_SEED = 569612804 724412 1
--------------------------------------- Ionic step 2686 -------------------------------------------
RANDOM_SEED = 569612804 725054 1
--------------------------------------- Ionic step 2687 -------------------------------------------
RANDOM_SEED = 569612804 725696 1
--------------------------------------- Ionic step 2688 -------------------------------------------
RANDOM_SEED = 569612804 726338 1
--------------------------------------- Ionic step 2689 -------------------------------------------
RANDOM_SEED = 569612804 726980 1
--------------------------------------- Ionic step 2690 -------------------------------------------
RANDOM_SEED = 569612804 727622 1
--------------------------------------- Ionic step 2691 -------------------------------------------
RANDOM_SEED = 569612804 728264 1
--------------------------------------- Ionic step 2692 -------------------------------------------
RANDOM_SEED = 569612804 728906 1
--------------------------------------- Ionic step 2693 -------------------------------------------
RANDOM_SEED = 569612804 729548 1
--------------------------------------- Ionic step 2694 -------------------------------------------
RANDOM_SEED = 569612804 730190 1
--------------------------------------- Ionic step 2695 -------------------------------------------
RANDOM_SEED = 569612804 730832 1
--------------------------------------- Ionic step 2696 -------------------------------------------
RANDOM_SEED = 569612804 731474 1
--------------------------------------- Ionic step 2697 -------------------------------------------
RANDOM_SEED = 569612804 732116 1
--------------------------------------- Ionic step 2698 -------------------------------------------
RANDOM_SEED = 569612804 732758 1
--------------------------------------- Ionic step 2699 -------------------------------------------
RANDOM_SEED = 569612804 733400 1
--------------------------------------- Ionic step 2700 -------------------------------------------
RANDOM_SEED = 569612804 734042 1
--------------------------------------- Ionic step 2701 -------------------------------------------
RANDOM_SEED = 569612804 734684 1
--------------------------------------- Ionic step 2702 -------------------------------------------
RANDOM_SEED = 569612804 735326 1
--------------------------------------- Ionic step 2703 -------------------------------------------
RANDOM_SEED = 569612804 735968 1
--------------------------------------- Ionic step 2704 -------------------------------------------
RANDOM_SEED = 569612804 736610 1
--------------------------------------- Ionic step 2705 -------------------------------------------
RANDOM_SEED = 569612804 737252 1
--------------------------------------- Ionic step 2706 -------------------------------------------
RANDOM_SEED = 569612804 737894 1
--------------------------------------- Ionic step 2707 -------------------------------------------
RANDOM_SEED = 569612804 738536 1
--------------------------------------- Ionic step 2708 -------------------------------------------
RANDOM_SEED = 569612804 739178 1
--------------------------------------- Ionic step 2709 -------------------------------------------
RANDOM_SEED = 569612804 739820 1
--------------------------------------- Ionic step 2710 -------------------------------------------
RANDOM_SEED = 569612804 740462 1
--------------------------------------- Ionic step 2711 -------------------------------------------
RANDOM_SEED = 569612804 741104 1
--------------------------------------- Ionic step 2712 -------------------------------------------
RANDOM_SEED = 569612804 741746 1
--------------------------------------- Ionic step 2713 -------------------------------------------
RANDOM_SEED = 569612804 742388 1
--------------------------------------- Ionic step 2714 -------------------------------------------
RANDOM_SEED = 569612804 743030 1
--------------------------------------- Ionic step 2715 -------------------------------------------
RANDOM_SEED = 569612804 743672 1
--------------------------------------- Ionic step 2716 -------------------------------------------
RANDOM_SEED = 569612804 744314 1
--------------------------------------- Ionic step 2717 -------------------------------------------
RANDOM_SEED = 569612804 744956 1
--------------------------------------- Ionic step 2718 -------------------------------------------
RANDOM_SEED = 569612804 745598 1
--------------------------------------- Ionic step 2719 -------------------------------------------
RANDOM_SEED = 569612804 746240 1
--------------------------------------- Ionic step 2720 -------------------------------------------
RANDOM_SEED = 569612804 746882 1
--------------------------------------- Ionic step 2721 -------------------------------------------
RANDOM_SEED = 569612804 747524 1
--------------------------------------- Ionic step 2722 -------------------------------------------
RANDOM_SEED = 569612804 748166 1
--------------------------------------- Ionic step 2723 -------------------------------------------
RANDOM_SEED = 569612804 748808 1
--------------------------------------- Ionic step 2724 -------------------------------------------
RANDOM_SEED = 569612804 749450 1
--------------------------------------- Ionic step 2725 -------------------------------------------
RANDOM_SEED = 569612804 750092 1
--------------------------------------- Ionic step 2726 -------------------------------------------
RANDOM_SEED = 569612804 750734 1
--------------------------------------- Ionic step 2727 -------------------------------------------
RANDOM_SEED = 569612804 751376 1
--------------------------------------- Ionic step 2728 -------------------------------------------
RANDOM_SEED = 569612804 752018 1
--------------------------------------- Ionic step 2729 -------------------------------------------
RANDOM_SEED = 569612804 752660 1
--------------------------------------- Ionic step 2730 -------------------------------------------
RANDOM_SEED = 569612804 753302 1
--------------------------------------- Ionic step 2731 -------------------------------------------
RANDOM_SEED = 569612804 753944 1
--------------------------------------- Ionic step 2732 -------------------------------------------
RANDOM_SEED = 569612804 754586 1
--------------------------------------- Ionic step 2733 -------------------------------------------
RANDOM_SEED = 569612804 755228 1
--------------------------------------- Ionic step 2734 -------------------------------------------
RANDOM_SEED = 569612804 755870 1
--------------------------------------- Ionic step 2735 -------------------------------------------
RANDOM_SEED = 569612804 756512 1
--------------------------------------- Ionic step 2736 -------------------------------------------
RANDOM_SEED = 569612804 757154 1
--------------------------------------- Ionic step 2737 -------------------------------------------
RANDOM_SEED = 569612804 757796 1
--------------------------------------- Ionic step 2738 -------------------------------------------
RANDOM_SEED = 569612804 758438 1
--------------------------------------- Ionic step 2739 -------------------------------------------
RANDOM_SEED = 569612804 759080 1
--------------------------------------- Ionic step 2740 -------------------------------------------
RANDOM_SEED = 569612804 759722 1
--------------------------------------- Ionic step 2741 -------------------------------------------
RANDOM_SEED = 569612804 760364 1
--------------------------------------- Ionic step 2742 -------------------------------------------
RANDOM_SEED = 569612804 761006 1
--------------------------------------- Ionic step 2743 -------------------------------------------
RANDOM_SEED = 569612804 761648 1
--------------------------------------- Ionic step 2744 -------------------------------------------
RANDOM_SEED = 569612804 762290 1
--------------------------------------- Ionic step 2745 -------------------------------------------
RANDOM_SEED = 569612804 762932 1
--------------------------------------- Ionic step 2746 -------------------------------------------
RANDOM_SEED = 569612804 763574 1
--------------------------------------- Ionic step 2747 -------------------------------------------
RANDOM_SEED = 569612804 764216 1
--------------------------------------- Ionic step 2748 -------------------------------------------
RANDOM_SEED = 569612804 764858 1
--------------------------------------- Ionic step 2749 -------------------------------------------
RANDOM_SEED = 569612804 765500 1
--------------------------------------- Ionic step 2750 -------------------------------------------
RANDOM_SEED = 569612804 766142 1
--------------------------------------- Ionic step 2751 -------------------------------------------
RANDOM_SEED = 569612804 766784 1
--------------------------------------- Ionic step 2752 -------------------------------------------
RANDOM_SEED = 569612804 767426 1
--------------------------------------- Ionic step 2753 -------------------------------------------
RANDOM_SEED = 569612804 768068 1
--------------------------------------- Ionic step 2754 -------------------------------------------
RANDOM_SEED = 569612804 768710 1
--------------------------------------- Ionic step 2755 -------------------------------------------
RANDOM_SEED = 569612804 769352 1
--------------------------------------- Ionic step 2756 -------------------------------------------
RANDOM_SEED = 569612804 769994 1
--------------------------------------- Ionic step 2757 -------------------------------------------
RANDOM_SEED = 569612804 770636 1
--------------------------------------- Ionic step 2758 -------------------------------------------
RANDOM_SEED = 569612804 771278 1
--------------------------------------- Ionic step 2759 -------------------------------------------
RANDOM_SEED = 569612804 771920 1
--------------------------------------- Ionic step 2760 -------------------------------------------
RANDOM_SEED = 569612804 772562 1
--------------------------------------- Ionic step 2761 -------------------------------------------
RANDOM_SEED = 569612804 773204 1
--------------------------------------- Ionic step 2762 -------------------------------------------
RANDOM_SEED = 569612804 773846 1
--------------------------------------- Ionic step 2763 -------------------------------------------
RANDOM_SEED = 569612804 774488 1
--------------------------------------- Ionic step 2764 -------------------------------------------
RANDOM_SEED = 569612804 775130 1
--------------------------------------- Ionic step 2765 -------------------------------------------
RANDOM_SEED = 569612804 775772 1
--------------------------------------- Ionic step 2766 -------------------------------------------
RANDOM_SEED = 569612804 776414 1
--------------------------------------- Ionic step 2767 -------------------------------------------
RANDOM_SEED = 569612804 777056 1
--------------------------------------- Ionic step 2768 -------------------------------------------
RANDOM_SEED = 569612804 777698 1
--------------------------------------- Ionic step 2769 -------------------------------------------
RANDOM_SEED = 569612804 778340 1
--------------------------------------- Ionic step 2770 -------------------------------------------
RANDOM_SEED = 569612804 778982 1
--------------------------------------- Ionic step 2771 -------------------------------------------
RANDOM_SEED = 569612804 779624 1
--------------------------------------- Ionic step 2772 -------------------------------------------
RANDOM_SEED = 569612804 780266 1
--------------------------------------- Ionic step 2773 -------------------------------------------
RANDOM_SEED = 569612804 780908 1
--------------------------------------- Ionic step 2774 -------------------------------------------
RANDOM_SEED = 569612804 781550 1
--------------------------------------- Ionic step 2775 -------------------------------------------
RANDOM_SEED = 569612804 782192 1
--------------------------------------- Ionic step 2776 -------------------------------------------
RANDOM_SEED = 569612804 782834 1
--------------------------------------- Ionic step 2777 -------------------------------------------
RANDOM_SEED = 569612804 783476 1
--------------------------------------- Ionic step 2778 -------------------------------------------
RANDOM_SEED = 569612804 784118 1
--------------------------------------- Ionic step 2779 -------------------------------------------
RANDOM_SEED = 569612804 784760 1
--------------------------------------- Ionic step 2780 -------------------------------------------
RANDOM_SEED = 569612804 785402 1
--------------------------------------- Ionic step 2781 -------------------------------------------
RANDOM_SEED = 569612804 786044 1
--------------------------------------- Ionic step 2782 -------------------------------------------
RANDOM_SEED = 569612804 786686 1
--------------------------------------- Ionic step 2783 -------------------------------------------
RANDOM_SEED = 569612804 787328 1
--------------------------------------- Ionic step 2784 -------------------------------------------
RANDOM_SEED = 569612804 787970 1
--------------------------------------- Ionic step 2785 -------------------------------------------
RANDOM_SEED = 569612804 788612 1
--------------------------------------- Ionic step 2786 -------------------------------------------
RANDOM_SEED = 569612804 789254 1
--------------------------------------- Ionic step 2787 -------------------------------------------
RANDOM_SEED = 569612804 789896 1
--------------------------------------- Ionic step 2788 -------------------------------------------
RANDOM_SEED = 569612804 790538 1
--------------------------------------- Ionic step 2789 -------------------------------------------
RANDOM_SEED = 569612804 791180 1
--------------------------------------- Ionic step 2790 -------------------------------------------
RANDOM_SEED = 569612804 791822 1
--------------------------------------- Ionic step 2791 -------------------------------------------
RANDOM_SEED = 569612804 792464 1
--------------------------------------- Ionic step 2792 -------------------------------------------
RANDOM_SEED = 569612804 793106 1
--------------------------------------- Ionic step 2793 -------------------------------------------
RANDOM_SEED = 569612804 793748 1
--------------------------------------- Ionic step 2794 -------------------------------------------
RANDOM_SEED = 569612804 794390 1
--------------------------------------- Ionic step 2795 -------------------------------------------
RANDOM_SEED = 569612804 795032 1
--------------------------------------- Ionic step 2796 -------------------------------------------
RANDOM_SEED = 569612804 795674 1
--------------------------------------- Ionic step 2797 -------------------------------------------
RANDOM_SEED = 569612804 796316 1
--------------------------------------- Ionic step 2798 -------------------------------------------
RANDOM_SEED = 569612804 796958 1
--------------------------------------- Ionic step 2799 -------------------------------------------
RANDOM_SEED = 569612804 797600 1
--------------------------------------- Ionic step 2800 -------------------------------------------
RANDOM_SEED = 569612804 798242 1
--------------------------------------- Ionic step 2801 -------------------------------------------
RANDOM_SEED = 569612804 798884 1
--------------------------------------- Ionic step 2802 -------------------------------------------
RANDOM_SEED = 569612804 799526 1
--------------------------------------- Ionic step 2803 -------------------------------------------
RANDOM_SEED = 569612804 800168 1
--------------------------------------- Ionic step 2804 -------------------------------------------
RANDOM_SEED = 569612804 800810 1
--------------------------------------- Ionic step 2805 -------------------------------------------
RANDOM_SEED = 569612804 801452 1
--------------------------------------- Ionic step 2806 -------------------------------------------
RANDOM_SEED = 569612804 802094 1
--------------------------------------- Ionic step 2807 -------------------------------------------
RANDOM_SEED = 569612804 802736 1
--------------------------------------- Ionic step 2808 -------------------------------------------
RANDOM_SEED = 569612804 803378 1
--------------------------------------- Ionic step 2809 -------------------------------------------
RANDOM_SEED = 569612804 804020 1
--------------------------------------- Ionic step 2810 -------------------------------------------
RANDOM_SEED = 569612804 804662 1
--------------------------------------- Ionic step 2811 -------------------------------------------
RANDOM_SEED = 569612804 805304 1
--------------------------------------- Ionic step 2812 -------------------------------------------
RANDOM_SEED = 569612804 805946 1
--------------------------------------- Ionic step 2813 -------------------------------------------
RANDOM_SEED = 569612804 806588 1
--------------------------------------- Ionic step 2814 -------------------------------------------
RANDOM_SEED = 569612804 807230 1
--------------------------------------- Ionic step 2815 -------------------------------------------
RANDOM_SEED = 569612804 807872 1
--------------------------------------- Ionic step 2816 -------------------------------------------
RANDOM_SEED = 569612804 808514 1
--------------------------------------- Ionic step 2817 -------------------------------------------
RANDOM_SEED = 569612804 809156 1
--------------------------------------- Ionic step 2818 -------------------------------------------
RANDOM_SEED = 569612804 809798 1
--------------------------------------- Ionic step 2819 -------------------------------------------
RANDOM_SEED = 569612804 810440 1
--------------------------------------- Ionic step 2820 -------------------------------------------
RANDOM_SEED = 569612804 811082 1
--------------------------------------- Ionic step 2821 -------------------------------------------
RANDOM_SEED = 569612804 811724 1
--------------------------------------- Ionic step 2822 -------------------------------------------
RANDOM_SEED = 569612804 812366 1
--------------------------------------- Ionic step 2823 -------------------------------------------
RANDOM_SEED = 569612804 813008 1
--------------------------------------- Ionic step 2824 -------------------------------------------
RANDOM_SEED = 569612804 813650 1
--------------------------------------- Ionic step 2825 -------------------------------------------
RANDOM_SEED = 569612804 814292 1
--------------------------------------- Ionic step 2826 -------------------------------------------
RANDOM_SEED = 569612804 814934 1
--------------------------------------- Ionic step 2827 -------------------------------------------
RANDOM_SEED = 569612804 815576 1
--------------------------------------- Ionic step 2828 -------------------------------------------
RANDOM_SEED = 569612804 816218 1
--------------------------------------- Ionic step 2829 -------------------------------------------
RANDOM_SEED = 569612804 816860 1
--------------------------------------- Ionic step 2830 -------------------------------------------
RANDOM_SEED = 569612804 817502 1
--------------------------------------- Ionic step 2831 -------------------------------------------
RANDOM_SEED = 569612804 818144 1
--------------------------------------- Ionic step 2832 -------------------------------------------
RANDOM_SEED = 569612804 818786 1
--------------------------------------- Ionic step 2833 -------------------------------------------
RANDOM_SEED = 569612804 819428 1
--------------------------------------- Ionic step 2834 -------------------------------------------
RANDOM_SEED = 569612804 820070 1
--------------------------------------- Ionic step 2835 -------------------------------------------
RANDOM_SEED = 569612804 820712 1
--------------------------------------- Ionic step 2836 -------------------------------------------
RANDOM_SEED = 569612804 821354 1
--------------------------------------- Ionic step 2837 -------------------------------------------
RANDOM_SEED = 569612804 821996 1
--------------------------------------- Ionic step 2838 -------------------------------------------
RANDOM_SEED = 569612804 822638 1
--------------------------------------- Ionic step 2839 -------------------------------------------
RANDOM_SEED = 569612804 823280 1
--------------------------------------- Ionic step 2840 -------------------------------------------
RANDOM_SEED = 569612804 823922 1
--------------------------------------- Ionic step 2841 -------------------------------------------
RANDOM_SEED = 569612804 824564 1
--------------------------------------- Ionic step 2842 -------------------------------------------
RANDOM_SEED = 569612804 825206 1
--------------------------------------- Ionic step 2843 -------------------------------------------
RANDOM_SEED = 569612804 825848 1
--------------------------------------- Ionic step 2844 -------------------------------------------
RANDOM_SEED = 569612804 826490 1
--------------------------------------- Ionic step 2845 -------------------------------------------
RANDOM_SEED = 569612804 827132 1
--------------------------------------- Ionic step 2846 -------------------------------------------
RANDOM_SEED = 569612804 827774 1
--------------------------------------- Ionic step 2847 -------------------------------------------
RANDOM_SEED = 569612804 828416 1
--------------------------------------- Ionic step 2848 -------------------------------------------
--------------------------------------------
Iteration 2848( 1) number of electron 520.0000048 magnetization
--------------------------------------------
Iteration 2848( 2) number of electron 520.0000048 magnetization
--------------------------------------------
Iteration 2848( 3) number of electron 520.0000048 magnetization
--------------------------------------------
Iteration 2848( 4) number of electron 520.0000113 magnetization
--------------------------------------------
Iteration 2848( 5) number of electron 520.0000109 magnetization
--------------------------------------------
Iteration 2848( 6) number of electron 520.0000107 magnetization
--------------------------------------------
Iteration 2848( 7) number of electron 520.0000108 magnetization
--------------------------------------------
Iteration 2848( 8) number of electron 520.0000108 magnetization
--------------------------------------------
Iteration 2848( 9) number of electron 520.0000108 magnetization
--------------------------------------------
Iteration 2848( 10) number of electron 520.0000108 magnetization
--------------------------------------------
Iteration 2848( 11) number of electron 520.0000108 magnetization
--------------------------------------------
Iteration 2848( 12) number of electron 520.0000108 magnetization
--------------------------------------------
Iteration 2848( 13) number of electron 520.0000108 magnetization
--------------------------------------------
Iteration 2848( 14) number of electron 520.0000108 magnetization
--------------------------------------------
Iteration 2848( 15) number of electron 520.0000108 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -28.3346388 -14.0046506 5.0724233 3.8297778 -7.5518285 -1.6284147
in kB -52.4847739 -25.9410725 9.3957432 7.0939680 -13.9883911 -3.0163426
external PRESSURE = -23.0100344 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.65 kB
total pressure = -15.36 kB
Total+kin. -46.762 -15.916 16.610 7.941 -15.183 -2.469
energy-cutoff : 400.00
volume of cell : 864.96
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.85881 3.97215 10.62411 -0.731953 1.147754 0.354192
1.67582 1.70697 1.38406 -1.713409 0.014351 -1.198705
3.64783 3.85275 2.71052 0.698931 -1.506549 -2.657944
1.59768 1.79871 4.06267 -1.138803 -1.047620 -0.586186
4.06995 4.06576 5.26841 -0.114531 -0.683526 1.873932
1.60683 1.92832 6.67555 -0.756649 -0.578601 1.534120
3.82415 3.85919 7.93989 -1.021589 0.077075 -0.401840
1.54671 1.94338 9.30752 -0.640189 -0.578136 0.160855
4.59085 8.67439 10.63228 -1.257744 0.956984 -0.254184
1.93349 6.30491 1.27449 -0.511318 -1.415825 0.897751
4.12071 8.21244 2.76193 0.090964 -0.373442 -1.490734
2.04702 6.20825 3.93195 -1.896110 -0.776980 -0.290559
4.71007 8.77426 5.34976 -0.293194 -1.250717 2.338865
1.77079 6.20655 6.43799 2.231261 -1.683260 1.426496
3.94683 8.15635 7.99132 0.788795 1.421171 -0.311638
1.91123 6.26218 9.35281 0.585259 -1.383605 -0.463747
8.85729 4.64975 0.12054 -0.120642 -0.944292 -0.446615
5.71404 1.76341 1.21635 -2.173826 -0.372659 0.798522
8.25979 3.94984 2.63947 -0.129098 0.787637 0.673863
6.20271 1.99324 3.95371 -0.859914 0.182441 -1.005795
8.74504 4.64930 5.25976 1.581821 -0.843531 -0.511383
6.05870 1.84133 6.57575 -1.097404 -0.562134 0.445054
8.17505 4.15283 7.95056 1.061141 -0.125945 0.392525
6.18501 2.09873 9.37254 -0.191894 -0.671426 -1.462864
9.40669 9.12388 10.64468 -0.432718 -0.106163 2.029183
5.93362 5.98980 1.06935 -0.659269 -0.526325 -4.396226
9.28267 9.05924 2.83681 0.805311 -0.684726 0.310346
6.87986 6.83792 3.74456 -0.495916 -1.098412 -0.797635
9.36669 9.09187 5.48605 0.220397 1.438221 -0.081021
6.14887 6.13775 6.33580 0.458575 1.191856 -1.626677
9.04831 8.74874 8.12585 -0.253126 -0.918844 -1.252115
6.72263 6.71229 9.02820 1.327751 0.668305 0.907900
0.75937 0.90321 5.45090 -1.073148 0.170179 -0.771937
2.85440 4.68932 1.31832 1.004554 -0.005669 -0.551185
4.44969 2.98524 1.23377 0.660893 -1.716119 0.953460
2.45554 2.58277 10.60656 -0.383976 -0.794973 1.532280
0.81157 0.91030 2.71488 0.862966 0.112190 0.918165
3.02484 4.67773 4.01836 -0.332620 0.547568 0.995788
4.61740 2.85219 4.10623 -0.547556 1.425672 -0.382819
2.42661 2.53286 2.68829 0.887978 0.300596 0.742893
0.57310 0.96625 0.01841 0.320140 -0.208399 -0.059911
2.99959 4.77206 6.58115 0.574990 -1.007419 -1.043860
4.59433 2.93348 6.61066 0.326862 0.960327 0.757099
2.36571 2.56666 5.33199 0.391401 0.061802 -0.105792
0.63782 1.53026 7.97243 0.359367 -1.418505 0.620520
2.89657 4.75424 9.38554 -0.387051 -0.184223 0.931611
4.64621 3.03347 9.29806 1.110643 -0.626109 1.029899
2.48353 2.73001 8.04410 1.011573 0.191226 -0.923985
0.91808 5.32037 5.23297 0.086161 0.686462 -0.870738
2.81339 0.29490 1.34216 -1.175848 0.912548 1.017586
4.97432 7.55146 1.22895 0.100294 -0.970244 0.703799
2.79021 7.03007 10.55473 0.188699 -0.443881 1.316043
1.12915 5.66232 2.62183 -0.478684 0.120895 0.753618
2.90580 0.34189 4.05346 -2.125670 1.387133 -1.172025
5.23270 7.77365 3.97948 1.412799 -1.050193 -0.843382
3.02047 6.89828 2.70510 1.342422 2.370972 -0.751971
0.82209 5.49436 0.03859 0.715285 -0.370274 0.353801
2.79911 0.39985 6.71551 0.348078 0.125236 0.160780
4.93451 7.52762 6.59043 0.240606 0.854225 -0.904284
2.75081 6.88896 5.27362 0.376933 -0.254433 0.215664
1.05712 5.42951 7.91200 -0.177984 1.382436 0.451134
2.66112 0.33844 9.34944 0.090296 -0.031291 -0.982219
5.12172 7.76923 9.25794 0.605050 -0.695742 -0.781022
2.83957 6.93760 7.97031 -1.313646 0.063129 0.209033
5.21606 0.69376 5.48080 1.676937 2.002347 -0.065854
7.67854 4.93048 1.28253 0.315174 -0.409817 -1.032171
0.33319 3.06325 1.45260 0.056901 0.628800 -1.566833
6.76140 2.45589 0.21966 0.144363 0.940490 -2.581417
5.47727 1.07151 2.64985 0.189009 -0.261594 1.219674
7.88352 5.24138 3.81110 0.644045 -0.598874 1.452266
9.34654 3.46514 4.05509 -1.234309 0.385847 0.558831
6.96662 2.93819 2.72129 -0.252652 -0.014577 0.925932
4.89780 0.76900 0.09948 0.409701 1.240621 -1.621690
7.66057 5.01116 6.49917 -1.181540 0.896040 0.108254
9.43246 3.76658 6.76212 -0.596500 -0.337779 -1.029332
6.76804 2.68068 5.36503 0.231281 0.732370 0.132314
5.47441 1.01713 8.04409 0.631810 1.154670 0.843792
7.89857 5.33831 9.21635 -0.311173 -0.843094 -0.340813
9.38823 3.66345 9.54297 -0.988833 0.458163 -0.537090
6.94966 3.03106 8.00622 -0.654457 -1.049213 1.340944
5.32312 5.17087 5.36933 -0.706702 -0.475647 -0.805805
7.79852 8.94430 0.74094 -0.440262 -1.300236 0.130456
0.84759 7.73928 1.28742 0.699230 0.740014 1.370230
6.96756 6.92469 10.66472 -0.192817 -0.022211 -0.218813
6.08075 6.02791 2.57056 0.303820 0.613738 4.196225
7.56121 0.84198 4.17371 0.948720 -0.946838 0.574810
0.94068 7.78529 4.07652 -0.894132 0.421083 -1.318782
7.85547 7.86021 2.85324 -0.312533 -0.937270 0.428295
5.18615 5.08300 10.70032 0.623560 1.204247 0.651028
7.49240 0.72266 6.78524 1.278141 0.353695 -2.261163
9.64761 7.78118 6.49964 -0.801383 0.521216 0.786853
7.13591 7.08066 5.31062 -0.231912 -0.278330 1.119522
5.97513 5.95577 7.87693 -0.092151 -1.474164 1.117737
7.67747 0.80200 9.29495 -1.192746 2.698214 -0.368237
9.65044 7.85885 9.55052 0.541442 -1.063909 -0.015616
7.55111 7.79444 8.06842 0.284999 0.245741 1.265290
7.26138 8.05211 0.42813 0.857852 1.171248 -0.759254
1.25270 4.46484 7.91044 0.475837 0.036657 -0.078103
7.94491 1.16049 1.99965 -0.263088 0.190091 -0.591297
1.37983 8.56772 7.99737 -0.249870 0.503042 -0.672282
4.83821 4.56998 2.69294 0.724987 0.792020 -0.065503
4.50493 5.03256 8.22602 1.139101 -0.036791 -0.634426
7.48877 8.09958 1.93712 0.556402 0.599083 0.085297
6.80631 9.04169 8.11227 -0.499138 -0.142631 -0.113071
-----------------------------------------------------------------------------------
total drift: 0.019829 -0.015340 0.055979
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.1440391811 eV
energy without entropy= -741.1683634737 energy(sigma->0) = -741.15214728
d Force = 0.3983738E+00[-0.103E+02, 0.111E+02] d Energy = 0.6327949E-01 0.335E+00
d Force = 0.2330740E+02[-0.710E+02, 0.118E+03] d Ewald =-0.1165215E+03 0.140E+03
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 829058 1
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 2849 -------------------------------------------
RANDOM_SEED = 569612804 829700 1
--------------------------------------- Ionic step 2850 -------------------------------------------
RANDOM_SEED = 569612804 830342 1
--------------------------------------- Ionic step 2851 -------------------------------------------
RANDOM_SEED = 569612804 830984 1
--------------------------------------- Ionic step 2852 -------------------------------------------
RANDOM_SEED = 569612804 831626 1
--------------------------------------- Ionic step 2853 -------------------------------------------
RANDOM_SEED = 569612804 832268 1
--------------------------------------- Ionic step 2854 -------------------------------------------
RANDOM_SEED = 569612804 832910 1
--------------------------------------- Ionic step 2855 -------------------------------------------
RANDOM_SEED = 569612804 833552 1
--------------------------------------- Ionic step 2856 -------------------------------------------
RANDOM_SEED = 569612804 834194 1
--------------------------------------- Ionic step 2857 -------------------------------------------
RANDOM_SEED = 569612804 834836 1
--------------------------------------- Ionic step 2858 -------------------------------------------
RANDOM_SEED = 569612804 835478 1
--------------------------------------- Ionic step 2859 -------------------------------------------
RANDOM_SEED = 569612804 836120 1
--------------------------------------- Ionic step 2860 -------------------------------------------
RANDOM_SEED = 569612804 836762 1
--------------------------------------- Ionic step 2861 -------------------------------------------
--------------------------------------------
Iteration 2861( 1) number of electron 520.0000108 magnetization
--------------------------------------------
Iteration 2861( 2) number of electron 520.0000108 magnetization
--------------------------------------------
Iteration 2861( 3) number of electron 520.0000108 magnetization
--------------------------------------------
Iteration 2861( 4) number of electron 520.0000205 magnetization
--------------------------------------------
Iteration 2861( 5) number of electron 520.0000205 magnetization
--------------------------------------------
Iteration 2861( 6) number of electron 520.0000205 magnetization
--------------------------------------------
Iteration 2861( 7) number of electron 520.0000206 magnetization
--------------------------------------------
Iteration 2861( 8) number of electron 520.0000206 magnetization
--------------------------------------------
Iteration 2861( 9) number of electron 520.0000206 magnetization
--------------------------------------------
Iteration 2861( 10) number of electron 520.0000206 magnetization
--------------------------------------------
Iteration 2861( 11) number of electron 520.0000206 magnetization
--------------------------------------------
Iteration 2861( 12) number of electron 520.0000206 magnetization
--------------------------------------------
Iteration 2861( 13) number of electron 520.0000206 magnetization
--------------------------------------------
Iteration 2861( 14) number of electron 520.0000206 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -17.6588897 0.7684693 0.0107498 1.8092098 -4.7505876 4.3836426
in kB -32.7911006 1.4269841 0.0199616 3.3595532 -8.8214491 8.1400625
external PRESSURE = -10.4480516 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.37 kB
total pressure = -4.08 kB
Total+kin. -27.475 7.866 7.380 3.829 -10.298 8.153
energy-cutoff : 400.00
volume of cell : 862.82
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.81124 3.99775 10.62475 1.129679 0.442549 0.296958
1.49787 1.75506 1.35277 0.167225 -0.614288 1.442902
3.75515 3.84125 2.56709 -1.129252 -0.173317 2.742352
1.51121 1.67134 4.01513 0.791746 1.251317 0.909186
4.07942 3.95684 5.25735 -0.507875 2.466271 0.579949
1.55926 1.89880 6.71418 -0.808777 -0.114599 0.493881
3.76581 3.94761 7.95970 -0.962281 -0.886857 -0.311711
1.56008 1.93408 9.36745 -1.575382 -1.201194 -3.246293
4.43573 8.77068 10.68446 0.189985 -1.225752 -1.742839
1.93156 6.21538 1.30765 0.261705 1.470599 0.443510
4.17577 8.20619 2.69468 -0.622205 1.026544 0.746394
1.94717 6.14998 3.98755 0.561367 0.856594 -1.243815
4.61318 8.78528 5.42127 1.319640 0.872542 -1.869903
1.87295 6.19494 6.49772 -0.676698 -0.331306 1.587338
3.93852 8.23951 7.92603 0.201807 -0.989200 3.005316
1.90696 6.26627 9.37497 -0.064349 0.146372 0.187677
8.78693 4.60821 0.13447 1.409229 -0.878944 -3.091749
5.58107 1.72088 1.21611 0.980871 -1.964185 0.340077
8.12915 3.96300 2.67521 0.518662 0.127386 0.366417
6.11622 1.98918 3.94150 1.125163 -0.622245 0.809471
8.77867 4.61444 5.24982 -1.292038 -1.227442 0.155141
5.98775 1.91886 6.54553 1.273365 -1.280837 0.135510
8.12966 4.14582 7.97315 0.361142 -1.312824 -1.705444
6.15387 2.07373 9.33529 0.757804 -0.192769 0.826012
9.37781 9.16040 10.69161 -2.822376 -1.648853 -0.987991
5.92921 6.00536 0.98469 -1.479476 -0.609835 -0.295322
9.27843 9.02614 2.80148 -0.356191 -0.244532 -0.427827
6.87095 6.79136 3.77031 -0.664606 -0.751524 0.692670
9.35720 9.10566 5.37137 -0.990552 -2.755499 3.161118
6.13262 6.11705 6.28720 1.704777 0.993199 -0.635338
9.01648 8.76324 8.01213 0.519695 0.341084 -0.694859
6.73285 6.73600 8.97226 0.498787 0.574926 1.571677
0.63722 0.83014 5.31989 2.480328 1.574247 0.969618
2.91577 4.69113 1.28854 0.079972 -0.471754 -0.755885
4.42692 2.86454 1.33648 -1.014291 1.571355 -0.845652
2.36585 2.51181 10.68492 1.043824 1.427068 0.134042
0.77497 0.85718 2.73290 -0.023885 0.805154 -0.846230
3.05944 4.73558 4.08024 0.284205 -1.105259 -1.249711
4.66953 2.94609 4.02179 -1.280571 0.690646 0.064185
2.42148 2.55764 2.69870 -1.334406 -0.022588 -0.269496
0.53433 0.93910 0.01198 1.049108 0.945195 -0.128835
3.05644 4.79513 6.57696 -0.083492 -0.712751 0.127201
4.53121 2.96891 6.60260 1.096938 -0.058669 0.259643
2.20706 2.50427 5.35819 1.434501 0.900674 -1.928049
0.70343 1.42670 8.00154 -0.056517 0.285535 1.507694
2.75270 4.70049 9.40456 1.895678 -0.246281 0.128580
4.72125 3.07573 9.49706 -1.428953 -0.518293 -1.078229
2.48194 2.72487 7.97770 1.249953 1.162944 1.145465
0.81233 5.39242 5.15050 2.590035 0.553211 0.747737
2.69282 0.38340 1.32512 0.020038 0.095647 0.456124
4.90191 7.60663 1.26826 1.262559 -0.302425 -0.978251
2.81081 7.04627 10.63362 -0.963626 -1.615177 0.125020
1.14346 5.58997 2.61067 -0.193773 -0.167573 0.849113
2.85017 0.48389 3.99524 0.545788 -1.546519 0.737989
5.18391 7.74322 4.02414 0.038531 0.289909 -0.546365
3.01361 7.06715 2.64689 -1.800178 -1.773849 0.698919
0.79667 5.47096 0.11371 0.251681 -0.465552 -0.519658
2.86748 0.55189 6.77979 -0.383895 -0.894169 -1.472127
4.93512 7.62671 6.61298 0.065504 -0.620024 -0.034120
2.80567 6.86762 5.32846 -0.948184 0.416317 -1.011821
1.03299 5.39973 7.90046 0.225257 0.474149 -0.063582
2.65288 0.36989 9.26650 -0.769260 0.980809 0.471418
5.01213 7.73912 9.26676 0.666707 0.034775 -1.206777
2.76684 6.94506 7.99995 0.646740 0.796398 -0.805662
5.23671 0.72850 5.47723 -0.520550 1.421711 -0.524842
7.61802 4.80209 1.22436 -2.320258 1.764875 0.088327
9.26386 3.41843 1.36522 1.000684 -0.095529 0.992327
6.69843 2.37105 0.17784 -0.362880 0.590281 0.309764
5.40759 1.00491 2.74270 0.340568 0.107558 -1.761656
7.88550 5.26894 3.85900 -0.336171 -0.930231 -0.330686
9.13497 3.38892 4.02829 0.624355 0.340746 -0.059386
6.88700 2.91618 2.75170 -0.218511 -0.017143 -0.070336
4.89626 0.87182 10.64988 0.198418 0.381554 0.025469
7.58838 5.04974 6.44799 1.368489 -0.989816 0.555253
9.32350 3.64823 6.66157 -0.741466 0.627308 0.308125
6.82591 2.69750 5.34203 -1.650144 0.159672 -0.296452
5.43271 1.14349 8.06224 -0.793339 0.500066 -0.176027
7.82655 5.28141 9.12566 -0.291413 1.238550 2.306536
9.33988 3.72504 9.39288 -0.117663 -0.661496 1.219546
6.91298 2.94389 8.05987 0.224704 1.633208 -0.780503
5.34756 5.13204 5.32087 -1.444315 -0.508009 -0.459988
7.73075 8.78486 0.73049 1.084378 2.090301 0.356124
0.79613 7.76595 1.30675 1.715271 -0.809018 1.108933
6.85649 6.91928 10.59112 0.730088 -0.849585 -0.067828
6.12396 6.10461 2.54118 -0.387811 -0.508673 0.119554
7.60431 0.75131 4.16365 -2.004990 1.314767 -2.543749
0.91173 7.68997 3.93978 0.833918 -0.521264 1.858216
7.82569 7.76386 2.92622 1.305585 1.042363 -0.876622
5.10808 5.15605 10.65019 0.079450 0.171889 1.204825
7.52189 0.76638 6.63084 -0.253228 -0.170536 0.333543
9.53473 7.72588 6.53287 0.585802 0.264524 -1.342796
7.14817 7.11820 5.31828 -1.257091 -0.526983 1.514372
6.04586 5.89530 7.86681 -2.000104 -0.161894 -1.272220
7.65101 0.96249 9.21303 0.350680 -1.036435 0.937516
9.71421 7.89935 9.46714 -0.164316 0.458857 1.062852
7.56286 7.85308 8.18997 -0.177256 0.640824 -0.027662
7.25758 7.99286 0.43454 -0.452109 -0.509007 -1.582773
1.23304 4.42671 7.85984 0.283605 0.458210 0.255692
7.93722 1.06732 1.84737 -0.513067 0.511729 0.025498
1.38534 8.65734 7.74066 -0.939969 -0.364846 0.200933
4.81026 4.80519 2.59700 0.045607 -0.303558 -0.052332
4.85884 4.78397 8.26548 -0.540220 0.158636 -0.438797
7.57164 7.94353 1.98310 -0.065944 0.459911 -0.514190
6.64137 9.19878 8.26076 0.317613 -1.383690 -0.522606
-----------------------------------------------------------------------------------
total drift: 0.003309 0.016362 0.004721
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.7841011709 eV
energy without entropy= -740.7958513632 energy(sigma->0) = -740.78801790
d Force =-0.3107549E+00[-0.122E+02, 0.116E+02] d Energy =-0.3599380E+00 0.492E-01
d Force = 0.2851955E+01[-0.945E+02, 0.100E+03] d Ewald = 0.2654682E+02-0.237E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 837404 1
maximum distance moved by ions : 0.81E-02
--------------------------------------- Ionic step 2862 -------------------------------------------
RANDOM_SEED = 569612804 838046 1
--------------------------------------- Ionic step 2863 -------------------------------------------
RANDOM_SEED = 569612804 838688 1
--------------------------------------- Ionic step 2864 -------------------------------------------
RANDOM_SEED = 569612804 839330 1
--------------------------------------- Ionic step 2865 -------------------------------------------
RANDOM_SEED = 569612804 839972 1
--------------------------------------- Ionic step 2866 -------------------------------------------
RANDOM_SEED = 569612804 840614 1
--------------------------------------- Ionic step 2867 -------------------------------------------
RANDOM_SEED = 569612804 841256 1
--------------------------------------- Ionic step 2868 -------------------------------------------
RANDOM_SEED = 569612804 841898 1
--------------------------------------- Ionic step 2869 -------------------------------------------
RANDOM_SEED = 569612804 842540 1
--------------------------------------- Ionic step 2870 -------------------------------------------
RANDOM_SEED = 569612804 843182 1
--------------------------------------- Ionic step 2871 -------------------------------------------
RANDOM_SEED = 569612804 843824 1
--------------------------------------- Ionic step 2872 -------------------------------------------
RANDOM_SEED = 569612804 844466 1
--------------------------------------- Ionic step 2873 -------------------------------------------
RANDOM_SEED = 569612804 845108 1
--------------------------------------- Ionic step 2874 -------------------------------------------
RANDOM_SEED = 569612804 845750 1
--------------------------------------- Ionic step 2875 -------------------------------------------
RANDOM_SEED = 569612804 846392 1
--------------------------------------- Ionic step 2876 -------------------------------------------
RANDOM_SEED = 569612804 847034 1
--------------------------------------- Ionic step 2877 -------------------------------------------
RANDOM_SEED = 569612804 847676 1
--------------------------------------- Ionic step 2878 -------------------------------------------
RANDOM_SEED = 569612804 848318 1
--------------------------------------- Ionic step 2879 -------------------------------------------
RANDOM_SEED = 569612804 848960 1
--------------------------------------- Ionic step 2880 -------------------------------------------
RANDOM_SEED = 569612804 849602 1
--------------------------------------- Ionic step 2881 -------------------------------------------
RANDOM_SEED = 569612804 850244 1
--------------------------------------- Ionic step 2882 -------------------------------------------
RANDOM_SEED = 569612804 850886 1
--------------------------------------- Ionic step 2883 -------------------------------------------
RANDOM_SEED = 569612804 851528 1
--------------------------------------- Ionic step 2884 -------------------------------------------
RANDOM_SEED = 569612804 852170 1
--------------------------------------- Ionic step 2885 -------------------------------------------
RANDOM_SEED = 569612804 852812 1
--------------------------------------- Ionic step 2886 -------------------------------------------
RANDOM_SEED = 569612804 853454 1
--------------------------------------- Ionic step 2887 -------------------------------------------
RANDOM_SEED = 569612804 854096 1
--------------------------------------- Ionic step 2888 -------------------------------------------
RANDOM_SEED = 569612804 854738 1
--------------------------------------- Ionic step 2889 -------------------------------------------
RANDOM_SEED = 569612804 855380 1
--------------------------------------- Ionic step 2890 -------------------------------------------
RANDOM_SEED = 569612804 856022 1
--------------------------------------- Ionic step 2891 -------------------------------------------
RANDOM_SEED = 569612804 856664 1
--------------------------------------- Ionic step 2892 -------------------------------------------
RANDOM_SEED = 569612804 857306 1
--------------------------------------- Ionic step 2893 -------------------------------------------
RANDOM_SEED = 569612804 857948 1
--------------------------------------- Ionic step 2894 -------------------------------------------
RANDOM_SEED = 569612804 858590 1
--------------------------------------- Ionic step 2895 -------------------------------------------
RANDOM_SEED = 569612804 859232 1
--------------------------------------- Ionic step 2896 -------------------------------------------
RANDOM_SEED = 569612804 859874 1
--------------------------------------- Ionic step 2897 -------------------------------------------
RANDOM_SEED = 569612804 860516 1
--------------------------------------- Ionic step 2898 -------------------------------------------
RANDOM_SEED = 569612804 861158 1
--------------------------------------- Ionic step 2899 -------------------------------------------
RANDOM_SEED = 569612804 861800 1
--------------------------------------- Ionic step 2900 -------------------------------------------
RANDOM_SEED = 569612804 862442 1
--------------------------------------- Ionic step 2901 -------------------------------------------
RANDOM_SEED = 569612804 863084 1
--------------------------------------- Ionic step 2902 -------------------------------------------
RANDOM_SEED = 569612804 863726 1
--------------------------------------- Ionic step 2903 -------------------------------------------
RANDOM_SEED = 569612804 864368 1
--------------------------------------- Ionic step 2904 -------------------------------------------
RANDOM_SEED = 569612804 865010 1
--------------------------------------- Ionic step 2905 -------------------------------------------
RANDOM_SEED = 569612804 865652 1
--------------------------------------- Ionic step 2906 -------------------------------------------
RANDOM_SEED = 569612804 866294 1
--------------------------------------- Ionic step 2907 -------------------------------------------
RANDOM_SEED = 569612804 866936 1
--------------------------------------- Ionic step 2908 -------------------------------------------
RANDOM_SEED = 569612804 867578 1
--------------------------------------- Ionic step 2909 -------------------------------------------
RANDOM_SEED = 569612804 868220 1
--------------------------------------- Ionic step 2910 -------------------------------------------
RANDOM_SEED = 569612804 868862 1
--------------------------------------- Ionic step 2911 -------------------------------------------
RANDOM_SEED = 569612804 869504 1
--------------------------------------- Ionic step 2912 -------------------------------------------
RANDOM_SEED = 569612804 870146 1
--------------------------------------- Ionic step 2913 -------------------------------------------
RANDOM_SEED = 569612804 870788 1
--------------------------------------- Ionic step 2914 -------------------------------------------
RANDOM_SEED = 569612804 871430 1
--------------------------------------- Ionic step 2915 -------------------------------------------
RANDOM_SEED = 569612804 872072 1
--------------------------------------- Ionic step 2916 -------------------------------------------
RANDOM_SEED = 569612804 872714 1
--------------------------------------- Ionic step 2917 -------------------------------------------
RANDOM_SEED = 569612804 873356 1
--------------------------------------- Ionic step 2918 -------------------------------------------
RANDOM_SEED = 569612804 873998 1
--------------------------------------- Ionic step 2919 -------------------------------------------
RANDOM_SEED = 569612804 874640 1
--------------------------------------- Ionic step 2920 -------------------------------------------
RANDOM_SEED = 569612804 875282 1
--------------------------------------- Ionic step 2921 -------------------------------------------
RANDOM_SEED = 569612804 875924 1
--------------------------------------- Ionic step 2922 -------------------------------------------
RANDOM_SEED = 569612804 876566 1
--------------------------------------- Ionic step 2923 -------------------------------------------
RANDOM_SEED = 569612804 877208 1
--------------------------------------- Ionic step 2924 -------------------------------------------
RANDOM_SEED = 569612804 877850 1
--------------------------------------- Ionic step 2925 -------------------------------------------
RANDOM_SEED = 569612804 878492 1
--------------------------------------- Ionic step 2926 -------------------------------------------
RANDOM_SEED = 569612804 879134 1
--------------------------------------- Ionic step 2927 -------------------------------------------
RANDOM_SEED = 569612804 879776 1
--------------------------------------- Ionic step 2928 -------------------------------------------
RANDOM_SEED = 569612804 880418 1
--------------------------------------- Ionic step 2929 -------------------------------------------
RANDOM_SEED = 569612804 881060 1
--------------------------------------- Ionic step 2930 -------------------------------------------
RANDOM_SEED = 569612804 881702 1
--------------------------------------- Ionic step 2931 -------------------------------------------
RANDOM_SEED = 569612804 882344 1
--------------------------------------- Ionic step 2932 -------------------------------------------
RANDOM_SEED = 569612804 882986 1
--------------------------------------- Ionic step 2933 -------------------------------------------
RANDOM_SEED = 569612804 883628 1
--------------------------------------- Ionic step 2934 -------------------------------------------
RANDOM_SEED = 569612804 884270 1
--------------------------------------- Ionic step 2935 -------------------------------------------
RANDOM_SEED = 569612804 884912 1
--------------------------------------- Ionic step 2936 -------------------------------------------
RANDOM_SEED = 569612804 885554 1
--------------------------------------- Ionic step 2937 -------------------------------------------
RANDOM_SEED = 569612804 886196 1
--------------------------------------- Ionic step 2938 -------------------------------------------
RANDOM_SEED = 569612804 886838 1
--------------------------------------- Ionic step 2939 -------------------------------------------
RANDOM_SEED = 569612804 887480 1
--------------------------------------- Ionic step 2940 -------------------------------------------
RANDOM_SEED = 569612804 888122 1
--------------------------------------- Ionic step 2941 -------------------------------------------
RANDOM_SEED = 569612804 888764 1
--------------------------------------- Ionic step 2942 -------------------------------------------
RANDOM_SEED = 569612804 889406 1
--------------------------------------- Ionic step 2943 -------------------------------------------
RANDOM_SEED = 569612804 890048 1
--------------------------------------- Ionic step 2944 -------------------------------------------
RANDOM_SEED = 569612804 890690 1
--------------------------------------- Ionic step 2945 -------------------------------------------
RANDOM_SEED = 569612804 891332 1
--------------------------------------- Ionic step 2946 -------------------------------------------
RANDOM_SEED = 569612804 891974 1
--------------------------------------- Ionic step 2947 -------------------------------------------
RANDOM_SEED = 569612804 892616 1
--------------------------------------- Ionic step 2948 -------------------------------------------
RANDOM_SEED = 569612804 893258 1
--------------------------------------- Ionic step 2949 -------------------------------------------
RANDOM_SEED = 569612804 893900 1
--------------------------------------- Ionic step 2950 -------------------------------------------
RANDOM_SEED = 569612804 894542 1
--------------------------------------- Ionic step 2951 -------------------------------------------
RANDOM_SEED = 569612804 895184 1
--------------------------------------- Ionic step 2952 -------------------------------------------
RANDOM_SEED = 569612804 895826 1
--------------------------------------- Ionic step 2953 -------------------------------------------
RANDOM_SEED = 569612804 896468 1
--------------------------------------- Ionic step 2954 -------------------------------------------
RANDOM_SEED = 569612804 897110 1
--------------------------------------- Ionic step 2955 -------------------------------------------
RANDOM_SEED = 569612804 897752 1
--------------------------------------- Ionic step 2956 -------------------------------------------
RANDOM_SEED = 569612804 898394 1
--------------------------------------- Ionic step 2957 -------------------------------------------
RANDOM_SEED = 569612804 899036 1
--------------------------------------- Ionic step 2958 -------------------------------------------
RANDOM_SEED = 569612804 899678 1
--------------------------------------- Ionic step 2959 -------------------------------------------
RANDOM_SEED = 569612804 900320 1
--------------------------------------- Ionic step 2960 -------------------------------------------
RANDOM_SEED = 569612804 900962 1
--------------------------------------- Ionic step 2961 -------------------------------------------
RANDOM_SEED = 569612804 901604 1
--------------------------------------- Ionic step 2962 -------------------------------------------
RANDOM_SEED = 569612804 902246 1
--------------------------------------- Ionic step 2963 -------------------------------------------
RANDOM_SEED = 569612804 902888 1
--------------------------------------- Ionic step 2964 -------------------------------------------
RANDOM_SEED = 569612804 903530 1
--------------------------------------- Ionic step 2965 -------------------------------------------
RANDOM_SEED = 569612804 904172 1
--------------------------------------- Ionic step 2966 -------------------------------------------
RANDOM_SEED = 569612804 904814 1
--------------------------------------- Ionic step 2967 -------------------------------------------
RANDOM_SEED = 569612804 905456 1
--------------------------------------- Ionic step 2968 -------------------------------------------
RANDOM_SEED = 569612804 906098 1
--------------------------------------- Ionic step 2969 -------------------------------------------
RANDOM_SEED = 569612804 906740 1
--------------------------------------- Ionic step 2970 -------------------------------------------
RANDOM_SEED = 569612804 907382 1
--------------------------------------- Ionic step 2971 -------------------------------------------
RANDOM_SEED = 569612804 908024 1
--------------------------------------- Ionic step 2972 -------------------------------------------
RANDOM_SEED = 569612804 908666 1
--------------------------------------- Ionic step 2973 -------------------------------------------
RANDOM_SEED = 569612804 909308 1
--------------------------------------- Ionic step 2974 -------------------------------------------
RANDOM_SEED = 569612804 909950 1
--------------------------------------- Ionic step 2975 -------------------------------------------
RANDOM_SEED = 569612804 910592 1
--------------------------------------- Ionic step 2976 -------------------------------------------
RANDOM_SEED = 569612804 911234 1
--------------------------------------- Ionic step 2977 -------------------------------------------
RANDOM_SEED = 569612804 911876 1
--------------------------------------- Ionic step 2978 -------------------------------------------
RANDOM_SEED = 569612804 912518 1
--------------------------------------- Ionic step 2979 -------------------------------------------
RANDOM_SEED = 569612804 913160 1
--------------------------------------- Ionic step 2980 -------------------------------------------
RANDOM_SEED = 569612804 913802 1
--------------------------------------- Ionic step 2981 -------------------------------------------
RANDOM_SEED = 569612804 914444 1
--------------------------------------- Ionic step 2982 -------------------------------------------
RANDOM_SEED = 569612804 915086 1
--------------------------------------- Ionic step 2983 -------------------------------------------
RANDOM_SEED = 569612804 915728 1
--------------------------------------- Ionic step 2984 -------------------------------------------
RANDOM_SEED = 569612804 916370 1
--------------------------------------- Ionic step 2985 -------------------------------------------
RANDOM_SEED = 569612804 917012 1
--------------------------------------- Ionic step 2986 -------------------------------------------
RANDOM_SEED = 569612804 917654 1
--------------------------------------- Ionic step 2987 -------------------------------------------
RANDOM_SEED = 569612804 918296 1
--------------------------------------- Ionic step 2988 -------------------------------------------
RANDOM_SEED = 569612804 918938 1
--------------------------------------- Ionic step 2989 -------------------------------------------
RANDOM_SEED = 569612804 919580 1
--------------------------------------- Ionic step 2990 -------------------------------------------
RANDOM_SEED = 569612804 920222 1
--------------------------------------- Ionic step 2991 -------------------------------------------
RANDOM_SEED = 569612804 920864 1
--------------------------------------- Ionic step 2992 -------------------------------------------
RANDOM_SEED = 569612804 921506 1
--------------------------------------- Ionic step 2993 -------------------------------------------
RANDOM_SEED = 569612804 922148 1
--------------------------------------- Ionic step 2994 -------------------------------------------
RANDOM_SEED = 569612804 922790 1
--------------------------------------- Ionic step 2995 -------------------------------------------
RANDOM_SEED = 569612804 923432 1
--------------------------------------- Ionic step 2996 -------------------------------------------
RANDOM_SEED = 569612804 924074 1
--------------------------------------- Ionic step 2997 -------------------------------------------
RANDOM_SEED = 569612804 924716 1
--------------------------------------- Ionic step 2998 -------------------------------------------
RANDOM_SEED = 569612804 925358 1
--------------------------------------- Ionic step 2999 -------------------------------------------
RANDOM_SEED = 569612804 926000 1
--------------------------------------- Ionic step 3000 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: 0.99769 -1.33284 -10.58972 -2.31641 -11.71729 -6.39272
in kB 1.86351 -2.48949 -19.77966 -4.32662 -21.88576 -11.94042
external pressure = -6.80 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 7.07 kB
total pressure = 0.26 kB
Total+kin. 8.327 4.144 -11.680 -4.513 -20.027 -11.968
volume of cell : 857.78
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
3.78758 4.00716 10.68653 0.757005 -0.722045 0.504462
1.49376 1.78258 1.33132 0.609454 -1.051803 -0.349506
3.70324 3.88925 2.70419 0.709411 -0.337156 0.342994
1.66590 1.74122 3.97168 0.032962 -0.539185 0.348456
4.01896 4.06057 5.33608 0.120259 1.127040 0.561563
1.65315 1.81289 6.64031 -0.384146 -0.050236 0.986480
3.81670 3.81767 8.02942 -1.009525 -0.393792 -0.327032
1.61191 1.90543 9.30955 -2.129678 -1.134020 -1.078848
4.44750 8.69788 10.66967 0.055652 -0.412738 -0.833149
1.98866 6.17090 1.44239 0.177280 2.863338 -2.607570
4.20711 8.26582 2.67739 -0.074911 -1.150497 0.254224
1.99401 6.23562 4.00729 0.129555 0.490184 0.514486
4.78967 8.70526 5.32920 -0.676667 1.023437 -1.023581
1.89573 6.20554 6.55691 -1.033383 -0.561827 0.859992
3.98040 8.17663 7.97966 -0.788947 0.013611 -0.262477
1.99499 6.19476 9.47082 -1.620549 1.338877 0.276995
8.79915 4.50404 10.72405 -0.998985 1.042884 -0.438455
5.51887 1.68329 1.15795 0.133609 1.779251 0.011376
8.13441 3.81460 2.63137 -0.707560 1.352970 0.015016
6.07433 1.93287 3.96424 -0.309032 0.273152 0.500455
8.75123 4.47980 5.21351 0.508698 -0.041308 2.436420
6.08985 1.88621 6.63659 0.286912 0.806230 -2.383805
8.15690 4.04245 7.91955 0.734420 -1.483868 0.749585
6.13412 1.91326 9.30132 0.001975 0.152112 2.525823
9.30380 9.00172 10.82265 1.397020 -0.362327 0.401180
5.95189 5.86011 0.99969 1.460256 1.102296 1.167691
9.13480 8.88049 2.89134 0.409820 0.232668 0.001857
6.90502 6.52176 3.82654 -0.900023 2.779621 -0.499641
9.33661 9.09104 5.45672 -0.271082 -2.901306 2.452992
6.30107 6.09843 6.39974 -1.901135 0.447841 -1.753790
8.97570 8.69867 8.16358 2.265138 -0.941028 -0.997747
6.94187 6.52333 9.02318 -1.774398 -0.914353 1.917244
0.78110 0.92545 5.32306 0.821435 0.411515 -0.055595
2.86297 4.72695 1.37719 1.121161 -1.751976 -1.296976
4.50034 3.02373 1.31267 -1.663596 -0.898355 0.011802
2.33878 2.59167 10.66268 0.610243 0.681813 1.164220
0.84046 0.93371 2.67718 -0.887873 0.255763 0.805419
2.87441 4.73981 4.08111 2.721309 -2.371890 -0.939349
4.56719 2.99463 4.06761 -0.375527 -0.059689 -0.131088
2.43779 2.52574 2.63829 0.202653 1.222450 -0.007518
0.51556 1.02770 0.04205 0.292570 -0.737246 -0.801187
3.00118 4.74491 6.62709 0.479620 -1.511471 0.084616
4.61056 2.98570 6.70016 0.472179 0.559255 -0.398443
2.47543 2.44764 5.32149 -0.456593 0.983131 -0.471641
0.75259 1.42219 7.94068 -1.370591 -1.053120 0.589834
2.81608 4.72702 9.40480 0.474348 -0.761763 1.363389
4.49288 2.92419 9.47277 1.038223 1.011525 -1.656739
2.44351 2.71067 8.05634 1.938935 1.748778 -1.476012
0.94427 5.45484 5.24734 -1.353903 -1.651502 0.250948
2.74573 0.35070 1.25853 -0.150739 0.672637 0.065844
5.01082 7.60512 1.26307 -0.182458 0.314251 -1.054158
2.75630 7.03072 10.70558 0.572947 -0.724901 0.706024
1.12647 5.65285 2.66624 -1.684732 -0.810561 1.827439
2.86878 0.33990 3.89280 -0.439494 0.466332 1.086415
5.34438 7.86381 3.96509 -0.510171 -1.337348 -1.003037
3.02805 6.98947 2.65216 0.283648 0.383219 1.572620
0.93711 5.50604 10.74768 -0.537568 -1.161780 0.409139
2.82057 0.43581 6.72498 0.187706 -0.788837 -0.800762
5.09620 7.66675 6.57230 -0.489431 -0.799703 1.892330
2.89593 6.76260 5.39671 -0.465266 2.187181 -1.475250
0.92098 5.38472 7.88861 0.758200 0.262216 0.471264
2.60017 0.43528 9.25150 0.620643 -0.738975 1.091950
4.93931 7.72172 9.24712 0.607777 0.409877 0.995118
2.77544 6.81118 8.02261 1.069614 2.269033 -0.140997
5.21425 0.83660 5.31176 1.316287 1.750017 -0.145795
7.49257 4.81459 1.20628 1.152474 -0.557624 -0.394112
9.21131 3.38596 1.31238 0.354671 -0.356580 2.028089
6.61263 2.37671 0.19519 0.780349 0.601257 -2.495201
5.47150 0.93183 2.55659 -0.715657 0.533987 2.131871
7.85924 5.11544 3.91326 -0.458673 -0.220798 -0.793687
9.14738 3.32316 4.03711 1.184296 -0.505678 -1.359484
6.76886 2.97309 2.79872 0.589468 -0.557992 0.298215
4.94637 0.92429 10.57993 -1.477412 -2.013439 -1.241267
7.61709 4.99521 6.60067 0.480102 0.157272 -1.026097
9.13113 3.42857 6.58426 1.242638 0.543210 -0.101389
6.75640 2.76596 5.37507 -0.692446 -1.194224 -0.448739
5.36559 0.97804 7.87995 1.215407 -1.295785 1.567290
7.81389 5.09043 9.30362 -1.107577 1.209934 -0.986345
9.14950 3.48941 9.39130 1.516366 -1.051262 0.214564
6.86831 2.90848 8.04984 -0.572110 -0.487387 0.140562
5.27777 5.34616 5.31643 -0.143422 -1.502174 0.341668
7.73382 8.78407 0.77506 -2.070117 -1.012673 -0.834200
0.92166 7.82884 1.51537 0.126280 -0.360167 -1.413472
6.87604 6.85075 10.62837 0.171912 0.001997 -1.220606
6.03013 6.04411 2.58832 0.262130 -0.426962 -0.005667
7.61344 0.77119 4.12365 -1.529703 0.735387 0.133876
0.87709 7.64618 4.16338 0.232914 2.221325 -1.217883
7.76581 7.72831 2.96268 0.025070 -0.367611 -1.479811
5.05957 5.13211 10.76142 -1.029243 -0.576595 -0.947017
7.55114 0.71696 6.68176 -0.981346 0.707725 0.052026
9.52492 7.74586 6.59441 1.456815 0.363620 0.102266
7.18591 7.02542 5.35627 0.088773 -0.347095 0.170973
5.93492 5.86770 7.93559 0.707851 0.615942 1.219188
7.58268 0.74215 9.28943 -1.770945 2.180041 -0.330210
9.55276 7.79877 9.68649 0.666451 -1.898622 0.613931
7.58217 7.68527 8.18074 0.011073 1.488369 -0.739703
7.21047 8.40603 10.78593 0.476848 -0.048425 0.926216
1.36828 4.50886 7.99946 0.223802 0.218036 -0.107245
7.73520 1.04641 1.91553 0.635115 -0.663175 0.661498
1.47432 8.47280 8.25110 -1.087928 0.600994 -1.455594
4.90040 4.70244 2.67570 -1.278305 -0.089332 0.115090
4.59688 4.92407 8.31214 0.598066 -0.001351 -0.211519
7.46948 7.97246 1.95652 0.354137 -0.371079 1.090267
6.57162 8.90945 7.98126 0.130916 1.469032 0.194143
-----------------------------------------------------------------------------------
total drift: -0.000000 0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = -740.28156695 eV
ML energy without entropy= -740.28156695 ML energy(sigma->0) = -740.28156695
RANDOM_SEED = 569612804 926642 1
mean value of Nose-termostat : 1.000 mean value of : 387.032
mean temperature /<1/S> : 387.032
--------------------------------------- Ionic step 3001 -------------------------------------------
RANDOM_SEED = 569612804 927284 1
--------------------------------------- Ionic step 3002 -------------------------------------------
RANDOM_SEED = 569612804 927926 1
--------------------------------------- Ionic step 3003 -------------------------------------------
RANDOM_SEED = 569612804 928568 1
--------------------------------------- Ionic step 3004 -------------------------------------------
RANDOM_SEED = 569612804 929210 1
--------------------------------------- Ionic step 3005 -------------------------------------------
RANDOM_SEED = 569612804 929852 1
--------------------------------------- Ionic step 3006 -------------------------------------------
RANDOM_SEED = 569612804 930494 1
--------------------------------------- Ionic step 3007 -------------------------------------------
RANDOM_SEED = 569612804 931136 1
--------------------------------------- Ionic step 3008 -------------------------------------------
RANDOM_SEED = 569612804 931778 1
--------------------------------------- Ionic step 3009 -------------------------------------------
RANDOM_SEED = 569612804 932420 1
--------------------------------------- Ionic step 3010 -------------------------------------------
RANDOM_SEED = 569612804 933062 1
--------------------------------------- Ionic step 3011 -------------------------------------------
RANDOM_SEED = 569612804 933704 1
--------------------------------------- Ionic step 3012 -------------------------------------------
RANDOM_SEED = 569612804 934346 1
--------------------------------------- Ionic step 3013 -------------------------------------------
RANDOM_SEED = 569612804 934988 1
--------------------------------------- Ionic step 3014 -------------------------------------------
RANDOM_SEED = 569612804 935630 1
--------------------------------------- Ionic step 3015 -------------------------------------------
RANDOM_SEED = 569612804 936272 1
--------------------------------------- Ionic step 3016 -------------------------------------------
RANDOM_SEED = 569612804 936914 1
--------------------------------------- Ionic step 3017 -------------------------------------------
RANDOM_SEED = 569612804 937556 1
--------------------------------------- Ionic step 3018 -------------------------------------------
RANDOM_SEED = 569612804 938198 1
--------------------------------------- Ionic step 3019 -------------------------------------------
RANDOM_SEED = 569612804 938840 1
--------------------------------------- Ionic step 3020 -------------------------------------------
RANDOM_SEED = 569612804 939482 1
--------------------------------------- Ionic step 3021 -------------------------------------------
RANDOM_SEED = 569612804 940124 1
--------------------------------------- Ionic step 3022 -------------------------------------------
RANDOM_SEED = 569612804 940766 1
--------------------------------------- Ionic step 3023 -------------------------------------------
RANDOM_SEED = 569612804 941408 1
--------------------------------------- Ionic step 3024 -------------------------------------------
RANDOM_SEED = 569612804 942050 1
--------------------------------------- Ionic step 3025 -------------------------------------------
RANDOM_SEED = 569612804 942692 1
--------------------------------------- Ionic step 3026 -------------------------------------------
RANDOM_SEED = 569612804 943334 1
--------------------------------------- Ionic step 3027 -------------------------------------------
RANDOM_SEED = 569612804 943976 1
--------------------------------------- Ionic step 3028 -------------------------------------------
RANDOM_SEED = 569612804 944618 1
--------------------------------------- Ionic step 3029 -------------------------------------------
RANDOM_SEED = 569612804 945260 1
--------------------------------------- Ionic step 3030 -------------------------------------------
RANDOM_SEED = 569612804 945902 1
--------------------------------------- Ionic step 3031 -------------------------------------------
RANDOM_SEED = 569612804 946544 1
--------------------------------------- Ionic step 3032 -------------------------------------------
RANDOM_SEED = 569612804 947186 1
--------------------------------------- Ionic step 3033 -------------------------------------------
RANDOM_SEED = 569612804 947828 1
--------------------------------------- Ionic step 3034 -------------------------------------------
RANDOM_SEED = 569612804 948470 1
--------------------------------------- Ionic step 3035 -------------------------------------------
RANDOM_SEED = 569612804 949112 1
--------------------------------------- Ionic step 3036 -------------------------------------------
RANDOM_SEED = 569612804 949754 1
--------------------------------------- Ionic step 3037 -------------------------------------------
RANDOM_SEED = 569612804 950396 1
--------------------------------------- Ionic step 3038 -------------------------------------------
RANDOM_SEED = 569612804 951038 1
--------------------------------------- Ionic step 3039 -------------------------------------------
RANDOM_SEED = 569612804 951680 1
--------------------------------------- Ionic step 3040 -------------------------------------------
RANDOM_SEED = 569612804 952322 1
--------------------------------------- Ionic step 3041 -------------------------------------------
RANDOM_SEED = 569612804 952964 1
--------------------------------------- Ionic step 3042 -------------------------------------------
RANDOM_SEED = 569612804 953606 1
--------------------------------------- Ionic step 3043 -------------------------------------------
RANDOM_SEED = 569612804 954248 1
--------------------------------------- Ionic step 3044 -------------------------------------------
RANDOM_SEED = 569612804 954890 1
--------------------------------------- Ionic step 3045 -------------------------------------------
RANDOM_SEED = 569612804 955532 1
--------------------------------------- Ionic step 3046 -------------------------------------------
RANDOM_SEED = 569612804 956174 1
--------------------------------------- Ionic step 3047 -------------------------------------------
RANDOM_SEED = 569612804 956816 1
--------------------------------------- Ionic step 3048 -------------------------------------------
RANDOM_SEED = 569612804 957458 1
--------------------------------------- Ionic step 3049 -------------------------------------------
RANDOM_SEED = 569612804 958100 1
--------------------------------------- Ionic step 3050 -------------------------------------------
RANDOM_SEED = 569612804 958742 1
--------------------------------------- Ionic step 3051 -------------------------------------------
RANDOM_SEED = 569612804 959384 1
--------------------------------------- Ionic step 3052 -------------------------------------------
RANDOM_SEED = 569612804 960026 1
--------------------------------------- Ionic step 3053 -------------------------------------------
RANDOM_SEED = 569612804 960668 1
--------------------------------------- Ionic step 3054 -------------------------------------------
RANDOM_SEED = 569612804 961310 1
--------------------------------------- Ionic step 3055 -------------------------------------------
RANDOM_SEED = 569612804 961952 1
--------------------------------------- Ionic step 3056 -------------------------------------------
RANDOM_SEED = 569612804 962594 1
--------------------------------------- Ionic step 3057 -------------------------------------------
RANDOM_SEED = 569612804 963236 1
--------------------------------------- Ionic step 3058 -------------------------------------------
RANDOM_SEED = 569612804 963878 1
--------------------------------------- Ionic step 3059 -------------------------------------------
RANDOM_SEED = 569612804 964520 1
--------------------------------------- Ionic step 3060 -------------------------------------------
RANDOM_SEED = 569612804 965162 1
--------------------------------------- Ionic step 3061 -------------------------------------------
RANDOM_SEED = 569612804 965804 1
--------------------------------------- Ionic step 3062 -------------------------------------------
RANDOM_SEED = 569612804 966446 1
--------------------------------------- Ionic step 3063 -------------------------------------------
RANDOM_SEED = 569612804 967088 1
--------------------------------------- Ionic step 3064 -------------------------------------------
RANDOM_SEED = 569612804 967730 1
--------------------------------------- Ionic step 3065 -------------------------------------------
RANDOM_SEED = 569612804 968372 1
--------------------------------------- Ionic step 3066 -------------------------------------------
RANDOM_SEED = 569612804 969014 1
--------------------------------------- Ionic step 3067 -------------------------------------------
RANDOM_SEED = 569612804 969656 1
--------------------------------------- Ionic step 3068 -------------------------------------------
RANDOM_SEED = 569612804 970298 1
--------------------------------------- Ionic step 3069 -------------------------------------------
RANDOM_SEED = 569612804 970940 1
--------------------------------------- Ionic step 3070 -------------------------------------------
RANDOM_SEED = 569612804 971582 1
--------------------------------------- Ionic step 3071 -------------------------------------------
RANDOM_SEED = 569612804 972224 1
--------------------------------------- Ionic step 3072 -------------------------------------------
RANDOM_SEED = 569612804 972866 1
--------------------------------------- Ionic step 3073 -------------------------------------------
RANDOM_SEED = 569612804 973508 1
--------------------------------------- Ionic step 3074 -------------------------------------------
RANDOM_SEED = 569612804 974150 1
--------------------------------------- Ionic step 3075 -------------------------------------------
RANDOM_SEED = 569612804 974792 1
--------------------------------------- Ionic step 3076 -------------------------------------------
RANDOM_SEED = 569612804 975434 1
--------------------------------------- Ionic step 3077 -------------------------------------------
RANDOM_SEED = 569612804 976076 1
--------------------------------------- Ionic step 3078 -------------------------------------------
RANDOM_SEED = 569612804 976718 1
--------------------------------------- Ionic step 3079 -------------------------------------------
RANDOM_SEED = 569612804 977360 1
--------------------------------------- Ionic step 3080 -------------------------------------------
RANDOM_SEED = 569612804 978002 1
--------------------------------------- Ionic step 3081 -------------------------------------------
RANDOM_SEED = 569612804 978644 1
--------------------------------------- Ionic step 3082 -------------------------------------------
RANDOM_SEED = 569612804 979286 1
--------------------------------------- Ionic step 3083 -------------------------------------------
RANDOM_SEED = 569612804 979928 1
--------------------------------------- Ionic step 3084 -------------------------------------------
RANDOM_SEED = 569612804 980570 1
--------------------------------------- Ionic step 3085 -------------------------------------------
RANDOM_SEED = 569612804 981212 1
--------------------------------------- Ionic step 3086 -------------------------------------------
RANDOM_SEED = 569612804 981854 1
--------------------------------------- Ionic step 3087 -------------------------------------------
RANDOM_SEED = 569612804 982496 1
--------------------------------------- Ionic step 3088 -------------------------------------------
RANDOM_SEED = 569612804 983138 1
--------------------------------------- Ionic step 3089 -------------------------------------------
RANDOM_SEED = 569612804 983780 1
--------------------------------------- Ionic step 3090 -------------------------------------------
RANDOM_SEED = 569612804 984422 1
--------------------------------------- Ionic step 3091 -------------------------------------------
RANDOM_SEED = 569612804 985064 1
--------------------------------------- Ionic step 3092 -------------------------------------------
RANDOM_SEED = 569612804 985706 1
--------------------------------------- Ionic step 3093 -------------------------------------------
RANDOM_SEED = 569612804 986348 1
--------------------------------------- Ionic step 3094 -------------------------------------------
RANDOM_SEED = 569612804 986990 1
--------------------------------------- Ionic step 3095 -------------------------------------------
RANDOM_SEED = 569612804 987632 1
--------------------------------------- Ionic step 3096 -------------------------------------------
RANDOM_SEED = 569612804 988274 1
--------------------------------------- Ionic step 3097 -------------------------------------------
RANDOM_SEED = 569612804 988916 1
--------------------------------------- Ionic step 3098 -------------------------------------------
RANDOM_SEED = 569612804 989558 1
--------------------------------------- Ionic step 3099 -------------------------------------------
RANDOM_SEED = 569612804 990200 1
--------------------------------------- Ionic step 3100 -------------------------------------------
RANDOM_SEED = 569612804 990842 1
--------------------------------------- Ionic step 3101 -------------------------------------------
RANDOM_SEED = 569612804 991484 1
--------------------------------------- Ionic step 3102 -------------------------------------------
RANDOM_SEED = 569612804 992126 1
--------------------------------------- Ionic step 3103 -------------------------------------------
RANDOM_SEED = 569612804 992768 1
--------------------------------------- Ionic step 3104 -------------------------------------------
RANDOM_SEED = 569612804 993410 1
--------------------------------------- Ionic step 3105 -------------------------------------------
RANDOM_SEED = 569612804 994052 1
--------------------------------------- Ionic step 3106 -------------------------------------------
RANDOM_SEED = 569612804 994694 1
--------------------------------------- Ionic step 3107 -------------------------------------------
RANDOM_SEED = 569612804 995336 1
--------------------------------------- Ionic step 3108 -------------------------------------------
RANDOM_SEED = 569612804 995978 1
--------------------------------------- Ionic step 3109 -------------------------------------------
RANDOM_SEED = 569612804 996620 1
--------------------------------------- Ionic step 3110 -------------------------------------------
--------------------------------------------
Iteration 3110( 1) number of electron 520.0000206 magnetization
--------------------------------------------
Iteration 3110( 2) number of electron 520.0000206 magnetization
--------------------------------------------
Iteration 3110( 3) number of electron 520.0000206 magnetization
--------------------------------------------
Iteration 3110( 4) number of electron 520.0000033 magnetization
--------------------------------------------
Iteration 3110( 5) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 3110( 6) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 3110( 7) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 3110( 8) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 3110( 9) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 3110( 10) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 3110( 11) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 3110( 12) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 3110( 13) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 3110( 14) number of electron 520.0000031 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -15.7520373 0.8861849 -12.1286943 -10.2027295 -3.0380223 -6.7193697
in kB -29.4663081 1.6577282 -22.6883567 -19.0855801 -5.6830300 -12.5694864
external PRESSURE = -16.8323122 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 5.93 kB
total pressure = -10.90 kB
Total+kin. -23.211 7.937 -17.423 -19.294 -5.107 -11.411
energy-cutoff : 400.00
volume of cell : 856.49
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.86512 3.98825 10.77887 0.562697 0.453297 -2.085878
1.55542 1.76893 1.40127 -0.132162 0.238631 0.296088
3.78824 3.87715 2.70204 -0.839751 -0.559933 1.231301
1.59014 1.83805 4.07879 1.011087 -1.987457 -1.442560
3.99677 3.98758 5.37292 0.116159 0.049121 0.374575
1.72893 1.83946 6.76998 -0.480615 0.488942 -0.195134
3.83220 3.87073 8.08923 -0.630753 -0.306506 0.310441
1.65540 1.90523 9.39311 -0.895186 0.093583 -1.059443
4.55485 8.75311 10.70335 0.547310 -0.285528 -0.803425
2.04380 6.23825 1.47057 -1.006499 -0.401745 -0.249514
4.14796 8.30780 2.68365 0.315598 -1.084393 1.756287
1.99655 6.16725 4.06159 0.423961 0.455491 -0.478152
4.83188 8.64028 5.33632 -1.504749 1.623297 -1.072496
2.02161 6.24846 6.59317 -0.174957 0.279904 0.163877
4.07878 8.21940 8.03687 -0.630319 -0.624985 0.257186
1.96891 6.25209 9.50519 0.496936 -1.036206 0.572273
8.87585 4.63640 10.76190 -0.559974 -0.165362 1.280669
5.76905 1.97431 1.43664 1.975834 -1.726988 1.062286
8.19571 3.86973 2.71086 -0.837102 1.807772 0.333663
6.03846 1.87651 4.13037 0.631465 0.179291 -0.816132
8.86647 4.54110 5.34755 -0.440826 0.391615 0.296970
6.11377 1.96283 6.71580 0.355916 0.750228 -0.792272
8.15439 4.05973 8.02427 0.314444 -2.342850 0.296302
6.09959 1.84130 9.51776 -0.696857 1.902774 -0.217332
9.41280 9.00657 10.90778 -0.773290 -0.132585 2.034347
5.95311 6.10133 1.03293 0.649588 -0.724876 0.615949
9.22609 8.90143 3.02333 -0.422851 1.174548 -0.632816
6.82542 6.72436 3.80182 2.601953 1.188417 2.052063
9.40208 9.12227 5.61759 -0.753064 -1.089612 0.707354
6.27756 6.07896 6.35890 -1.524950 -0.691334 -0.458165
8.95511 8.64868 8.31179 -0.272953 -0.239701 -1.978405
6.78677 6.59890 9.10780 0.162738 0.118320 0.997172
0.83827 0.95445 5.43663 -0.883438 -0.359207 0.072819
2.91258 4.68793 1.31488 0.641987 -0.517374 1.727640
4.50701 2.92576 1.36346 -2.647104 1.643833 -0.320140
2.42876 2.61725 10.70439 -0.306306 -0.394416 1.184326
0.81020 0.85942 2.76551 0.520712 1.573683 -0.319103
3.00166 4.64190 4.11660 0.584480 0.042378 -1.210792
4.66502 2.95637 4.05793 -1.257395 1.064740 0.801776
2.47901 2.55633 2.68423 -0.594455 -0.220276 0.750602
0.71792 0.97116 10.65262 0.002183 0.433591 1.056547
2.92969 4.72586 6.63823 1.353051 -0.344633 0.643580
4.59642 2.96998 6.74047 0.361075 0.144053 -0.857879
2.46175 2.50777 5.34429 0.642166 0.693922 0.971408
0.82524 1.39109 8.07660 -0.108713 -0.425625 -0.857919
2.96374 4.80345 9.51854 0.587861 -0.626279 -0.943842
4.59961 3.00183 9.45676 0.356798 0.025563 0.653609
2.49171 2.81414 8.12399 0.597069 -0.485761 -0.896377
1.01206 5.40468 5.29559 -0.994395 -0.635024 -0.062120
2.76661 0.44489 1.32448 1.004790 -1.182171 -0.475359
5.00453 7.57143 1.23705 -0.559005 1.375071 0.490013
2.86313 6.93707 10.76833 0.090167 0.885499 0.296768
1.11835 5.60612 2.73522 0.989858 0.171879 0.217600
2.84016 0.33292 3.98802 1.180743 -0.144301 0.648204
5.37056 7.75737 3.95274 -0.567740 0.340325 0.033143
3.10030 6.96434 2.81161 -0.433832 0.110772 -1.404611
0.93432 5.34465 0.09286 0.140592 0.227591 -0.301116
2.88470 0.44737 6.78744 0.127863 0.430108 -0.945827
5.16117 7.65972 6.61369 -0.417652 -1.186604 1.428681
2.93473 6.88765 5.29711 -0.962965 -0.261232 1.418431
1.12463 5.59512 8.02598 -0.427443 -2.736166 -0.026374
2.79935 0.44337 9.33130 -1.018846 0.469777 -0.193518
5.10121 7.73909 9.28320 0.918949 -0.478891 0.435073
2.80319 7.01125 8.08785 2.096603 1.597489 -0.567078
5.23197 0.86085 5.35825 0.402814 0.721166 0.670801
7.76315 4.90506 1.35382 -1.278517 0.178636 -0.908486
0.35317 3.06970 1.40051 0.273975 -1.331947 -0.615355
6.66656 2.55174 0.19654 0.615338 -0.482976 -0.717653
5.36378 0.98632 2.73904 0.646765 0.595813 -0.909361
7.85346 5.13007 4.01149 0.575556 -1.242221 -0.270107
9.30637 3.34619 4.13462 -1.269678 1.318403 0.102884
6.79213 2.90718 2.77482 0.846084 -0.403360 -0.199303
5.03212 0.94807 10.64126 0.220412 -0.724162 0.376620
7.66601 4.94442 6.61439 0.434088 0.153151 -0.502791
0.41250 3.23219 6.60730 -1.083583 0.424366 0.673177
6.79596 2.78550 5.38215 -0.996079 -0.964824 0.918502
5.41107 1.04824 8.06689 0.244693 -1.291338 -0.262111
7.85776 5.12048 9.33804 -1.770397 2.304611 -0.373660
9.28443 3.59683 9.49815 0.981486 -1.336332 0.438819
6.84303 2.83493 8.11908 1.678219 1.742131 0.131734
5.18493 5.21360 5.40166 1.706130 0.822781 1.020520
7.77662 8.75039 0.91931 -0.299195 0.913573 -2.138077
0.92739 7.70080 1.51570 0.898187 0.828456 -1.350221
7.01104 6.98172 10.66059 -0.783285 -1.751745 0.381512
6.07104 6.00098 2.65821 -0.482141 -0.726409 -2.942036
7.52240 0.74898 4.25409 0.163828 0.614762 0.567642
0.93392 7.74713 4.13636 1.148934 -0.851453 0.820246
7.93581 7.67425 2.95439 -1.871640 -0.522204 -0.217793
5.16302 5.15813 10.82694 0.471814 0.002198 0.124663
7.53054 0.79622 6.77614 0.033648 -0.441207 0.354858
9.69097 7.78605 6.71092 -0.022199 0.833191 -0.799696
7.24103 7.04939 5.41006 -1.014098 -0.685719 -0.599036
6.03817 5.85214 7.95060 -0.336780 0.051586 -0.950655
7.58122 0.77477 9.46547 -0.870130 0.963496 -0.274455
9.67207 7.76815 9.87827 -0.194945 -0.268285 -1.412987
7.53859 7.73245 8.22303 0.915217 0.505946 0.015656
7.26633 8.71648 10.79444 0.363111 -0.425770 1.711955
1.36357 4.59730 7.94217 -0.328972 1.234367 0.401610
7.75393 1.02673 2.04690 0.914923 -0.237337 0.438913
1.27405 8.62829 8.13710 0.469235 0.005030 0.004234
4.90564 4.75827 2.61550 -0.732853 -0.322190 0.239113
4.82750 4.79463 8.22493 0.046265 0.686003 -0.382226
7.51570 8.03566 2.00730 0.919751 -0.146214 0.334250
6.62010 9.00788 8.06481 -0.233796 0.217316 0.323581
-----------------------------------------------------------------------------------
total drift: 0.008671 -0.011224 0.030521
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -742.2923729728 eV
energy without entropy= -742.3042209206 energy(sigma->0) = -742.29632229
d Force = 0.6054471E+00[-0.986E+01, 0.111E+02] d Energy = 0.1508272E+01-0.903E+00
d Force = 0.2183450E+02[-0.366E+02, 0.803E+02] d Ewald = 0.1105694E+03-0.887E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 997262 1
maximum distance moved by ions : 0.99E-02
--------------------------------------- Ionic step 3111 -------------------------------------------
RANDOM_SEED = 569612804 997904 1
--------------------------------------- Ionic step 3112 -------------------------------------------
RANDOM_SEED = 569612804 998546 1
--------------------------------------- Ionic step 3113 -------------------------------------------
RANDOM_SEED = 569612804 999188 1
--------------------------------------- Ionic step 3114 -------------------------------------------
RANDOM_SEED = 569612804 999830 1
--------------------------------------- Ionic step 3115 -------------------------------------------
RANDOM_SEED = 569612804 472 2
--------------------------------------- Ionic step 3116 -------------------------------------------
RANDOM_SEED = 569612804 1114 2
--------------------------------------- Ionic step 3117 -------------------------------------------
RANDOM_SEED = 569612804 1756 2
--------------------------------------- Ionic step 3118 -------------------------------------------
RANDOM_SEED = 569612804 2398 2
--------------------------------------- Ionic step 3119 -------------------------------------------
RANDOM_SEED = 569612804 3040 2
--------------------------------------- Ionic step 3120 -------------------------------------------
RANDOM_SEED = 569612804 3682 2
--------------------------------------- Ionic step 3121 -------------------------------------------
RANDOM_SEED = 569612804 4324 2
--------------------------------------- Ionic step 3122 -------------------------------------------
RANDOM_SEED = 569612804 4966 2
--------------------------------------- Ionic step 3123 -------------------------------------------
RANDOM_SEED = 569612804 5608 2
--------------------------------------- Ionic step 3124 -------------------------------------------
RANDOM_SEED = 569612804 6250 2
--------------------------------------- Ionic step 3125 -------------------------------------------
RANDOM_SEED = 569612804 6892 2
--------------------------------------- Ionic step 3126 -------------------------------------------
RANDOM_SEED = 569612804 7534 2
--------------------------------------- Ionic step 3127 -------------------------------------------
--------------------------------------------
Iteration 3127( 1) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 3127( 2) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 3127( 3) number of electron 520.0000031 magnetization
--------------------------------------------
Iteration 3127( 4) number of electron 519.9999954 magnetization
--------------------------------------------
Iteration 3127( 5) number of electron 519.9999956 magnetization
--------------------------------------------
Iteration 3127( 6) number of electron 519.9999958 magnetization
--------------------------------------------
Iteration 3127( 7) number of electron 519.9999957 magnetization
--------------------------------------------
Iteration 3127( 8) number of electron 519.9999957 magnetization
--------------------------------------------
Iteration 3127( 9) number of electron 519.9999957 magnetization
--------------------------------------------
Iteration 3127( 10) number of electron 519.9999957 magnetization
--------------------------------------------
Iteration 3127( 11) number of electron 519.9999957 magnetization
--------------------------------------------
Iteration 3127( 12) number of electron 519.9999957 magnetization
--------------------------------------------
Iteration 3127( 13) number of electron 519.9999957 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 1.8161094 4.9005290 -1.2706121 -6.7433605 -4.6313365 -4.9017719
in kB 3.3993280 9.1726331 -2.3782859 -12.6219784 -8.6687682 -9.1749594
external PRESSURE = 3.3978917 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.36 kB
total pressure = 9.76 kB
Total+kin. 9.379 16.466 3.426 -13.323 -9.282 -9.248
energy-cutoff : 400.00
volume of cell : 855.97
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84803 4.03740 10.68752 0.830224 -0.799621 0.610065
1.57001 1.72992 1.38001 0.079695 0.309777 0.080265
3.77487 3.81739 2.74515 -2.351301 -0.803992 -1.083561
1.74102 1.72594 4.08270 -1.981176 -0.716212 -1.223822
4.04727 4.08091 5.35118 0.436133 -0.366259 0.580057
1.61884 1.79941 6.70536 -0.552450 0.239644 0.620262
3.82467 3.79122 8.01882 -0.673043 0.171136 0.294365
1.50395 1.89459 9.36195 -0.004962 -0.511365 -0.668055
4.58195 8.68796 10.72489 -0.387007 -0.623369 -0.267277
2.00439 6.30004 1.37428 -0.820009 -1.822287 0.925793
4.19811 8.19011 2.77256 0.127009 -0.163417 -0.511576
2.02921 6.14244 4.01232 -0.967292 1.145805 -0.121763
4.84256 8.80294 5.41212 -1.759298 -0.910763 -0.400863
1.93420 6.28612 6.60743 0.967040 -0.240081 -1.088659
4.13038 8.24620 8.02904 -1.758098 -0.227231 0.087453
2.01576 6.25509 9.48821 -0.842864 -0.886228 -0.720593
8.84363 4.52080 10.87157 0.995894 0.826670 -1.702478
5.77593 2.01184 1.44428 1.059908 -1.254535 1.461776
8.18496 3.91958 2.76700 -0.264396 -0.215656 -1.216565
6.12522 1.94399 4.07896 -0.583209 -0.727582 1.287585
8.72658 4.52779 5.35324 -0.064048 -0.590548 1.571596
6.07414 1.98019 6.76621 1.606521 0.487984 -2.336291
8.13969 3.95071 8.12498 0.350714 1.091181 -0.943387
5.99899 1.85166 9.48500 1.833289 0.721451 0.195284
9.29411 8.92833 10.87889 0.158871 1.973928 0.184578
5.99803 5.92243 1.08021 1.112224 1.287552 -0.901173
9.26061 8.87512 2.99876 -0.710608 3.081191 -1.879415
6.95159 6.69537 3.80278 0.116038 1.020307 0.514980
9.25842 9.07118 5.59805 1.939888 -0.645200 0.201704
6.21735 6.06870 6.37103 1.102046 -0.432242 0.651484
9.00638 8.58293 8.27173 -0.300941 1.382457 0.030574
6.70103 6.61851 9.21221 0.037487 -1.573870 -1.077922
0.69756 0.93444 5.41304 1.122333 0.698973 -0.500974
2.95856 4.67826 1.27402 0.335048 0.055103 1.809563
4.35694 2.80375 1.36705 -0.006796 1.410844 -1.268410
2.35048 2.56365 10.70274 0.595216 -0.190363 -0.165299
0.89965 0.96313 2.72381 -0.577796 -0.855964 0.874316
2.99782 4.69768 4.08621 1.040471 0.072289 -0.115715
4.54950 2.94811 4.03746 0.846454 0.582986 2.057389
2.43950 2.60596 2.80537 -0.088649 0.398924 -1.584807
0.62614 0.97246 10.69218 0.656704 -0.048054 -0.142324
3.07389 4.77653 6.61308 -0.837224 -0.061194 -0.471089
4.64752 2.98860 6.74446 0.017027 -0.623776 -1.403783
2.44487 2.44820 5.38830 -0.133730 1.622049 0.311221
0.69972 1.36095 7.99968 0.649206 0.602020 0.547898
2.99148 4.78282 9.45112 0.641075 -0.564269 -1.059750
4.56470 2.88856 9.37338 0.483211 0.983239 1.340368
2.53976 2.66855 8.04430 -0.839890 0.244617 -0.123145
0.86298 5.39089 5.28511 1.747792 0.807711 -0.323012
2.85973 0.39020 1.35140 0.079508 -0.213220 -0.445334
5.10273 7.54147 1.39644 -0.677342 0.873133 -1.858309
2.87009 6.96068 10.75369 0.936616 0.816461 -1.360832
1.16255 5.65150 2.66250 -0.681993 -0.904586 0.346656
2.93881 0.43137 4.01818 0.895477 -1.493176 0.010184
5.27289 7.62007 4.00596 0.063446 1.433284 0.735940
3.01772 6.97144 2.63998 1.025157 0.712485 1.397623
1.04749 5.34928 10.72754 -0.704455 0.457616 0.621958
2.80781 0.43089 6.66812 0.643679 -0.004511 0.500208
5.09627 7.72073 6.72125 1.179945 -1.028367 -1.356081
2.80313 7.00809 5.25695 -0.498039 -2.078881 1.832656
1.16322 5.49709 8.01915 -0.052932 -0.866499 -0.138710
2.75796 0.36317 9.26100 0.199859 0.107333 1.169036
5.20180 7.71854 9.30837 -0.642470 -0.210275 0.589346
2.86708 7.03113 8.00630 0.653375 0.148912 0.742278
5.25920 0.94766 5.40896 0.440539 -0.054379 -0.083666
7.63538 4.80301 1.27836 -0.422162 -0.435327 1.122370
0.28906 2.98955 1.31780 -0.544688 0.634501 1.009778
6.67337 2.51640 0.17240 -0.799180 -0.194691 -0.445375
5.43778 1.01930 2.78230 -0.130740 -0.106879 -1.256038
7.81574 5.13311 3.98100 0.315826 0.101661 0.036317
9.14388 3.36600 4.10472 0.506853 0.060073 0.909643
6.78863 2.82569 2.72838 1.592538 2.074229 0.328413
5.11439 0.79955 10.56796 -0.985485 0.293638 0.423149
7.61667 4.95490 6.58813 -0.412202 0.396157 0.317406
9.25667 3.60858 6.85621 1.707211 -0.918535 -0.846234
6.74442 2.80184 5.46046 -0.132619 -0.742272 -1.191051
5.49792 0.96444 8.00551 -1.684911 0.738879 1.086127
7.74920 5.04651 9.36508 -0.196437 0.878022 0.093806
9.33306 3.59603 9.53947 0.157295 -1.467127 -0.465824
6.90923 2.85385 8.11681 -1.244268 -0.657024 0.383652
5.37330 5.14225 5.36797 -1.587551 -0.018032 -0.374934
7.73945 8.77428 0.93434 -0.272977 -0.095295 -1.309461
0.97565 7.77662 1.40510 -0.214211 -0.107670 -0.091859
7.03458 6.82473 10.74901 -0.519047 0.005858 1.333720
6.25195 5.92003 2.60860 -1.134202 0.193037 1.395217
7.56856 0.78435 4.25616 -1.084532 0.628528 -0.230177
1.00489 7.78100 4.02643 0.326362 -1.129390 2.683562
7.94392 7.75360 2.92062 -1.200239 -2.104971 1.807167
5.20544 5.15019 10.73911 -1.082187 -1.518200 -0.162260
7.54416 0.72818 6.77634 -1.539071 0.364611 1.092513
9.65004 7.83380 6.76230 -0.046363 -1.645555 -2.063327
7.16311 7.02913 5.42368 0.090752 0.704536 -0.986082
6.04061 5.89018 7.93735 -0.532444 0.523665 0.832991
7.58618 0.82404 9.43401 -0.295973 -0.150195 -0.161228
9.60608 7.71667 9.83700 1.184959 -1.091806 -0.483213
7.61901 7.69368 8.48546 0.292789 1.042910 -2.156933
6.92754 8.75838 0.30677 0.992316 -0.204440 0.730038
1.37820 4.50298 7.96133 -0.270603 1.196559 0.124683
7.82307 1.08538 2.08293 1.075634 -0.924611 0.416295
1.38594 8.50845 8.12042 -0.088011 0.142540 0.503611
4.89659 4.62966 2.66894 0.568023 0.898984 -0.327040
4.75010 4.78998 7.94945 0.586854 0.589392 0.947669
7.71706 8.02232 1.90310 -0.851503 0.140176 -0.592139
6.69965 8.96849 8.13233 0.626286 -1.152082 -0.044013
-----------------------------------------------------------------------------------
total drift: -0.004806 0.002947 0.030757
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.5301435043 eV
energy without entropy= -741.5419882153 energy(sigma->0) = -741.53409174
d Force =-0.7673079E+00[-0.108E+02, 0.930E+01] d Energy =-0.7622295E+00-0.508E-02
d Force =-0.1656366E+02[-0.101E+03, 0.675E+02] d Ewald =-0.8735048E+01-0.783E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 8176 2
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 3128 -------------------------------------------
RANDOM_SEED = 569612804 8818 2
--------------------------------------- Ionic step 3129 -------------------------------------------
RANDOM_SEED = 569612804 9460 2
--------------------------------------- Ionic step 3130 -------------------------------------------
RANDOM_SEED = 569612804 10102 2
--------------------------------------- Ionic step 3131 -------------------------------------------
RANDOM_SEED = 569612804 10744 2
--------------------------------------- Ionic step 3132 -------------------------------------------
RANDOM_SEED = 569612804 11386 2
--------------------------------------- Ionic step 3133 -------------------------------------------
RANDOM_SEED = 569612804 12028 2
--------------------------------------- Ionic step 3134 -------------------------------------------
RANDOM_SEED = 569612804 12670 2
--------------------------------------- Ionic step 3135 -------------------------------------------
RANDOM_SEED = 569612804 13312 2
--------------------------------------- Ionic step 3136 -------------------------------------------
RANDOM_SEED = 569612804 13954 2
--------------------------------------- Ionic step 3137 -------------------------------------------
--------------------------------------------
Iteration 3137( 1) number of electron 519.9999957 magnetization
--------------------------------------------
Iteration 3137( 2) number of electron 519.9999957 magnetization
--------------------------------------------
Iteration 3137( 3) number of electron 519.9999957 magnetization
--------------------------------------------
Iteration 3137( 4) number of electron 519.9999918 magnetization
--------------------------------------------
Iteration 3137( 5) number of electron 519.9999919 magnetization
--------------------------------------------
Iteration 3137( 6) number of electron 519.9999920 magnetization
--------------------------------------------
Iteration 3137( 7) number of electron 519.9999920 magnetization
--------------------------------------------
Iteration 3137( 8) number of electron 519.9999920 magnetization
--------------------------------------------
Iteration 3137( 9) number of electron 519.9999920 magnetization
--------------------------------------------
Iteration 3137( 10) number of electron 519.9999920 magnetization
--------------------------------------------
Iteration 3137( 11) number of electron 519.9999920 magnetization
--------------------------------------------
Iteration 3137( 12) number of electron 519.9999920 magnetization
--------------------------------------------
Iteration 3137( 13) number of electron 519.9999920 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -8.8150592 4.8130895 -10.9026280 -1.3209726 -6.8750634 -9.4528152
in kB -16.4986817 9.0084058 -20.4058740 -2.4723948 -12.8676937 -17.6923359
external PRESSURE = -9.2987166 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.83 kB
total pressure = -2.47 kB
Total+kin. -9.819 17.264 -14.865 -3.277 -11.835 -18.260
energy-cutoff : 400.00
volume of cell : 856.03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.90297 3.99286 10.63838 -0.166861 0.211703 1.017356
1.59021 1.72735 1.44404 -0.476482 -0.655634 -2.472407
3.73585 3.84348 2.71522 -0.819624 -0.396275 0.205912
1.65827 1.73427 4.05865 -0.662267 0.394558 0.359595
4.05943 4.06607 5.42179 -0.415852 -0.684770 -1.639822
1.61635 1.84373 6.68435 0.340458 1.335621 0.125468
3.81072 3.83549 7.97353 -0.446069 -0.626596 1.209253
1.56186 1.80687 9.33929 0.875176 0.269631 1.033614
4.59343 8.61375 10.78169 -0.999771 0.664364 -3.653385
2.01752 6.23540 1.40858 0.744743 -0.020105 -1.281680
4.26401 8.16601 2.71788 -0.393490 -0.366757 -0.754330
2.05193 6.20364 4.00426 -1.208943 -1.126471 -1.205992
4.69049 8.79777 5.35940 1.215159 -0.750002 -0.267284
1.98218 6.26210 6.48179 -1.112597 -2.152161 4.108586
4.13146 8.20300 8.00988 -0.983883 -0.990474 0.221367
1.95756 6.21970 9.47117 1.283669 -0.560625 -0.919272
8.85139 4.51335 10.85931 -0.803699 -0.502917 -0.728586
5.74969 1.97158 1.45802 0.504960 1.429515 -0.963393
8.16287 3.86711 2.74531 -0.596934 1.131827 2.391329
6.03437 1.89287 4.14889 0.103381 -0.358534 -0.166246
8.71949 4.48344 5.41138 1.586835 -0.011800 1.173589
6.15987 1.93415 6.76524 -0.555979 -0.196119 -1.267693
8.11016 3.99009 8.11151 1.551127 0.174110 -0.593411
6.05429 1.89102 9.49878 -0.900664 -0.603036 -1.531620
9.29332 8.98248 10.88854 1.076923 -0.520216 -0.016671
6.09190 5.84687 1.11311 -1.103380 -0.165633 -0.515195
9.30526 8.88462 2.95920 -1.227900 1.676366 0.162352
6.99386 6.68485 3.86987 -0.112886 0.564146 -1.358219
9.30034 8.99801 5.58636 -1.261440 1.689567 0.600381
6.18978 6.04579 6.32813 -0.209445 1.217307 1.654221
8.99521 8.56745 8.29630 1.217294 2.007831 -0.389682
6.76277 6.56583 9.18869 -0.480431 0.709245 1.565319
0.70155 0.98034 5.36521 1.099269 -0.429314 0.295089
2.98872 4.71611 1.33515 -0.699481 -0.252453 -0.633366
4.32693 2.84965 1.35149 0.957750 -0.337795 -0.758946
2.37045 2.50895 10.72078 -0.255155 0.337500 0.081939
0.81503 0.90292 2.74828 0.239134 -0.135768 0.518384
3.07268 4.77232 4.01402 0.498980 -0.613725 0.507959
4.51941 2.95083 4.18488 0.730252 0.398380 -2.327236
2.33566 2.55911 2.72667 1.286214 1.346695 -0.021907
0.60336 0.88072 0.02105 0.042986 0.486693 -0.132651
3.10446 4.81720 6.60773 0.090848 -0.672728 0.188471
4.65391 2.98594 6.68603 -0.004482 0.337075 0.572586
2.42119 2.63612 5.36388 -1.318293 -1.879387 -0.224025
0.76130 1.42072 7.99287 -1.395833 -2.116948 -0.505080
2.93263 4.71491 9.41308 0.251903 -0.037795 0.278149
4.58445 2.91504 9.42571 0.089332 0.633190 0.188067
2.47967 2.71214 8.00766 1.385717 0.607901 -0.038340
0.97041 5.34274 5.31392 0.233854 0.343302 -0.733055
2.84082 0.33024 1.33839 -0.175768 0.230006 0.354715
5.11846 7.53214 1.25999 -1.028113 0.090556 1.721537
2.91010 6.98635 10.68300 -0.776222 -1.126387 0.757393
1.11768 5.65215 2.65249 -0.129937 -0.400839 1.198815
2.96370 0.38661 3.88155 -2.749095 2.476928 1.912377
5.22923 7.80296 4.02927 2.288071 -1.766392 -0.107137
3.05275 6.93557 2.71649 0.534138 1.256491 -0.035551
0.95307 5.35432 10.71826 0.908737 0.242362 1.128441
2.84945 0.36940 6.64070 -0.849832 1.409296 0.038513
5.10337 7.62971 6.52368 -0.206325 -0.879572 1.753341
2.83629 6.90156 5.30775 0.939369 1.062167 -1.265652
1.16545 5.45080 7.94044 -0.977243 2.341924 0.687075
2.69363 0.34823 9.26164 0.574701 -0.002989 0.573211
5.19003 7.74616 9.29841 -0.311195 -0.408257 0.038782
2.88051 6.94848 7.98611 0.537872 1.183606 0.169509
5.18351 0.91418 5.42078 0.581522 0.344841 -0.321800
7.51627 4.76056 1.28529 0.604538 0.270601 0.150074
9.18378 3.34841 1.57336 1.955203 -0.415532 -1.503777
6.62720 2.48480 0.16302 0.513958 0.634076 1.167612
5.42141 1.02126 2.67611 -0.285143 -0.772027 1.933394
7.88526 5.13010 4.04798 -0.943744 0.462733 -1.314620
9.17346 3.36655 4.20084 0.417529 -0.701074 -0.963050
6.84592 2.87117 2.77837 -1.340776 -0.425113 0.318079
5.05315 0.83811 10.51620 0.147478 -0.353817 1.910117
7.62930 4.98900 6.67320 -0.015750 -0.232936 -0.684960
9.31305 3.55075 6.86397 -0.920961 0.697709 -0.858734
6.75879 2.77057 5.41075 -0.242323 0.145810 0.961941
5.51451 1.00201 8.09255 -0.515150 -0.991403 -0.355852
7.77064 5.14178 9.35091 0.728851 -0.637719 -0.131324
9.29308 3.49821 9.54399 -1.047540 0.599607 0.544134
6.92168 2.84974 8.12132 -0.537384 0.282187 0.657370
5.30611 5.16342 5.27257 0.795596 0.862754 1.166440
7.74363 8.72843 0.89997 -0.243464 0.241141 -0.149113
1.01999 7.79200 1.39561 -0.519530 -0.329937 0.382761
6.97217 6.86831 10.78011 0.786976 -0.819775 -1.326089
6.09046 6.03344 2.72574 0.184852 -0.413961 -0.567929
7.47167 0.82412 4.31638 1.422953 -1.694732 -0.495365
0.90214 7.70811 4.10161 0.903031 0.157863 0.628504
7.95462 7.72072 2.98203 -0.710115 -0.763199 -0.388680
5.19906 5.11826 10.67548 0.574721 0.034995 1.367792
7.47219 0.74860 6.81883 1.691541 -1.291838 -0.451565
9.67095 7.78909 6.72334 -0.238978 -0.167263 -0.340394
7.17475 7.07711 5.41318 0.118993 -0.637973 0.915162
5.99570 5.94410 7.97063 -0.591551 -0.261900 -2.463958
7.58859 0.77748 9.49861 0.141911 0.373791 -1.170532
9.66855 7.64412 9.87236 -1.381964 1.297466 -0.746099
7.56678 7.76936 8.37145 -0.949869 -0.497547 -0.517727
6.93952 8.92973 0.25867 0.480204 -0.799725 0.956179
1.29691 4.51802 8.05408 0.564407 -1.621687 -0.230673
7.82808 1.07903 2.14036 0.472411 -0.671590 -0.199441
1.37054 8.56183 8.26181 -0.341539 -0.028968 -0.507033
4.84415 4.63817 2.35742 0.990057 0.308438 0.826260
4.80954 4.76425 8.22610 0.132586 0.144454 -0.199340
7.70458 7.99099 1.94472 -0.734439 0.123158 -0.196485
6.77455 8.77500 8.21422 -0.023731 1.040706 -0.034578
-----------------------------------------------------------------------------------
total drift: -0.001355 0.004003 0.051564
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.6696094651 eV
energy without entropy= -741.6820120509 energy(sigma->0) = -741.67374366
d Force = 0.1002243E+00[-0.973E+01, 0.993E+01] d Energy = 0.1394660E+00-0.392E-01
d Force = 0.3646084E+02[-0.508E+02, 0.124E+03] d Ewald = 0.3851927E+02-0.206E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 14596 2
maximum distance moved by ions : 0.91E-02
--------------------------------------- Ionic step 3138 -------------------------------------------
RANDOM_SEED = 569612804 15238 2
--------------------------------------- Ionic step 3139 -------------------------------------------
RANDOM_SEED = 569612804 15880 2
--------------------------------------- Ionic step 3140 -------------------------------------------
RANDOM_SEED = 569612804 16522 2
--------------------------------------- Ionic step 3141 -------------------------------------------
RANDOM_SEED = 569612804 17164 2
--------------------------------------- Ionic step 3142 -------------------------------------------
RANDOM_SEED = 569612804 17806 2
--------------------------------------- Ionic step 3143 -------------------------------------------
RANDOM_SEED = 569612804 18448 2
--------------------------------------- Ionic step 3144 -------------------------------------------
RANDOM_SEED = 569612804 19090 2
--------------------------------------- Ionic step 3145 -------------------------------------------
RANDOM_SEED = 569612804 19732 2
--------------------------------------- Ionic step 3146 -------------------------------------------
RANDOM_SEED = 569612804 20374 2
--------------------------------------- Ionic step 3147 -------------------------------------------
--------------------------------------------
Iteration 3147( 1) number of electron 519.9999920 magnetization
--------------------------------------------
Iteration 3147( 2) number of electron 519.9999920 magnetization
--------------------------------------------
Iteration 3147( 3) number of electron 519.9999920 magnetization
--------------------------------------------
Iteration 3147( 4) number of electron 520.0000185 magnetization
--------------------------------------------
Iteration 3147( 5) number of electron 520.0000186 magnetization
--------------------------------------------
Iteration 3147( 6) number of electron 520.0000186 magnetization
--------------------------------------------
Iteration 3147( 7) number of electron 520.0000184 magnetization
--------------------------------------------
Iteration 3147( 8) number of electron 520.0000184 magnetization
--------------------------------------------
Iteration 3147( 9) number of electron 520.0000185 magnetization
--------------------------------------------
Iteration 3147( 10) number of electron 520.0000185 magnetization
--------------------------------------------
Iteration 3147( 11) number of electron 520.0000185 magnetization
--------------------------------------------
Iteration 3147( 12) number of electron 520.0000185 magnetization
--------------------------------------------
Iteration 3147( 13) number of electron 520.0000185 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -17.6969132 -2.4699330 -14.7384668 -2.5452471 -0.4949412 -9.2450294
in kB -33.0834452 -4.6174094 -27.5527857 -4.7582052 -0.9252665 -17.2830945
external PRESSURE = -21.7512134 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 5.99 kB
total pressure = -15.77 kB
Total+kin. -27.517 0.569 -20.350 -3.491 -0.335 -16.288
energy-cutoff : 400.00
volume of cell : 857.03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.88624 3.98102 10.69359 -0.372447 0.286400 0.329795
1.55347 1.68562 1.34205 0.744673 0.952417 0.039060
3.66543 3.91796 2.67573 0.306599 -1.620379 0.563897
1.55118 1.78118 4.04491 1.606766 0.311208 0.244330
4.10321 4.01413 5.30830 -1.247276 1.338335 0.988143
1.64107 1.96475 6.70435 -0.818245 -1.762525 0.735678
3.88448 3.81345 8.05441 -1.434920 0.813416 -1.901327
1.58612 1.74613 9.31842 -0.332471 1.399683 0.596963
4.55221 8.61365 10.65415 0.517282 0.445524 0.959594
2.05184 6.22100 1.34977 -1.130002 0.717096 0.805760
4.30904 8.13265 2.67365 -0.607413 1.102619 0.240141
1.98701 6.16855 3.98196 1.198730 1.230821 1.745277
4.60922 8.71411 5.31506 0.353422 1.173543 0.172378
2.02926 6.15558 6.55775 -0.129067 1.526121 -1.942046
4.03472 8.11022 7.97333 1.493373 2.461697 -1.260041
1.96730 6.12420 9.41379 -0.846377 1.248430 1.030278
8.83063 4.50091 10.81752 -1.482551 -0.787242 -0.459996
5.73238 2.00296 1.47400 1.316390 -0.338673 0.015920
8.17193 3.93939 2.82744 -0.097398 -0.888686 -1.832033
6.01072 1.80896 4.16267 0.231623 0.935617 -1.113252
8.73872 4.47800 5.43708 0.978796 1.023033 -0.747999
6.15403 1.91429 6.69597 -1.075239 -1.031112 1.525396
8.14970 3.99963 8.07417 -0.835465 0.203335 1.166494
6.00967 1.88495 9.48101 1.109340 -1.124651 -0.834911
9.36712 8.92259 10.93650 -1.016200 -0.323326 -1.595154
6.04975 5.76960 1.14068 1.549612 1.626567 -0.354110
9.27020 8.97271 3.01395 0.028997 -2.296096 1.228489
7.00539 6.69033 3.83062 -1.256489 0.714923 -0.196063
9.32740 9.00877 5.67968 0.533164 0.042812 -1.130173
6.18146 6.09795 6.35292 0.646129 1.196487 -0.831922
9.07415 8.54379 8.29218 -1.052970 1.378086 -0.418352
6.76405 6.60874 9.13926 0.832766 -0.459757 2.127446
0.75286 1.01648 5.43502 -1.560483 -1.442674 -0.432573
2.91748 4.73030 1.31244 0.187028 -0.875580 -0.772939
4.35684 2.86750 1.28238 -0.188497 0.127125 -0.037304
2.34305 2.51870 10.70362 0.144341 0.657593 -1.103018
0.84769 0.92319 2.69153 -0.642264 -0.148612 0.986387
3.06063 4.69960 4.05028 -0.074902 0.873278 -0.589757
4.59750 3.02054 4.05400 0.645713 -0.855904 -0.118405
2.42068 2.63488 2.70540 -1.156640 -0.954234 -0.455774
0.64895 0.95534 10.66848 0.579932 0.551896 0.588846
3.07730 4.82351 6.52024 -0.070249 -0.919095 1.805888
4.55584 3.03416 6.68779 2.007718 -1.084188 -0.437895
2.31278 2.60522 5.35854 1.113880 1.000768 -0.964347
0.75891 1.31743 7.98987 1.134467 1.114685 -1.009007
2.95583 4.72461 9.42883 -0.001295 -0.359155 0.222018
4.54706 2.99854 9.37066 1.460221 -1.603000 1.875818
2.50983 2.79005 8.00147 -1.089600 -0.702027 0.334021
1.02683 5.31281 5.25729 -0.925909 -0.262189 0.273498
2.82207 0.34084 1.27797 -0.166073 -0.065419 0.468810
5.09153 7.53813 1.27120 -0.472633 0.042131 -0.957900
2.86710 6.87276 10.61887 0.209836 0.563229 0.929695
1.13854 5.66455 2.68496 -0.198185 -0.685688 -1.191441
2.77480 0.47850 4.01313 1.767723 -1.779298 -0.244469
5.38464 7.84048 4.00398 -1.645821 0.312145 -0.594144
3.10746 6.97559 2.70021 -0.869180 -0.454208 -0.241527
0.88426 5.41562 10.70398 1.876462 0.559840 0.556856
2.87025 0.45878 6.64928 0.080574 -0.634478 1.262287
5.02072 7.58066 6.49872 0.417592 -0.593573 1.968931
2.90082 6.93154 5.24866 -1.039763 -0.929766 1.017322
1.05762 5.51091 8.01644 1.248019 -1.554735 -0.782618
2.73294 0.39144 9.34004 0.173877 -0.787327 -1.041634
5.15111 7.69995 9.25979 -0.688423 -0.051902 -0.047592
2.84020 7.01330 7.96391 -0.458175 -1.739129 0.657701
5.18279 0.91148 5.37757 -0.028509 -0.076090 0.554355
7.57492 4.77741 1.33955 -0.073938 0.458543 0.143425
9.22983 3.33621 1.48707 0.330935 -0.080711 0.461870
6.66647 2.47796 0.14515 -0.793641 -0.064092 1.221631
5.38079 0.95599 2.73971 0.779765 1.531546 -0.874220
7.85783 5.17144 4.00350 0.971238 -1.762504 0.232876
9.23047 3.30955 4.15048 -1.691540 1.489252 -0.188952
6.77755 2.96025 2.82688 -0.151431 -1.450749 -0.103171
5.09822 0.78252 10.64955 -0.407556 0.808470 -0.867644
7.67079 5.06957 6.64929 0.061826 -1.040152 0.031836
9.18458 3.50209 6.77614 1.137344 -0.351169 0.750753
6.76244 2.74590 5.44431 0.109475 0.314611 -0.939133
5.44951 0.96692 8.01602 -0.039305 0.048361 0.614560
7.86989 5.15077 9.40661 -1.674680 0.631100 -2.215111
9.16663 3.48390 9.42708 1.910386 -1.015238 1.680775
6.88641 2.88672 8.17628 -0.855917 -0.137145 -0.983920
5.26946 5.23053 5.34812 0.658010 -0.396861 0.171713
7.78664 8.69016 0.90344 -0.741185 0.152859 -1.138780
1.01060 7.75490 1.41855 -0.035932 0.367744 -0.044435
6.99592 6.75998 10.74522 -0.993866 0.160007 0.074846
5.99393 5.99578 2.74234 1.117382 0.143117 0.209639
7.51118 0.71274 4.29986 0.483255 0.418147 -0.268047
0.94196 7.69555 4.20819 -0.601864 1.632470 -2.541962
7.91647 7.65987 2.91418 0.445916 0.410661 -0.189970
5.22123 5.01993 10.80694 -0.911351 -0.413812 -0.563817
7.48215 0.68269 6.79884 0.419461 0.397569 0.005168
9.63684 7.70690 6.68407 0.155236 -1.216959 0.490257
7.25446 7.03266 5.40587 -1.168449 -0.218264 0.418223
6.02263 5.92059 7.93170 -0.591090 -0.334891 0.033447
7.63885 0.77309 9.40013 -0.446381 0.144937 0.835171
9.67725 7.74761 9.75744 0.404640 -1.341320 0.611658
7.55083 7.75721 8.28975 0.048962 0.095626 -0.156734
6.95888 8.73390 0.27960 0.938985 0.078123 0.742328
1.33629 4.53323 8.01578 -0.255742 0.575598 0.079418
7.90253 1.07237 2.07993 -0.345904 0.130159 -0.452355
1.44862 8.46389 8.01543 -0.052677 0.394017 -0.128027
4.86659 4.68492 2.44103 -0.539214 -0.503824 0.305950
4.72007 4.90100 8.16370 0.212926 0.269321 -0.075131
7.58154 8.02628 1.87630 0.491593 -0.036909 0.115088
6.71519 8.81409 8.10666 0.216537 0.972443 0.124742
-----------------------------------------------------------------------------------
total drift: 0.006119 0.000223 0.001718
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.8125988959 eV
energy without entropy= -741.8243565948 energy(sigma->0) = -741.81651813
d Force = 0.3005088E+00[-0.105E+02, 0.111E+02] d Energy = 0.1429894E+00 0.158E+00
d Force = 0.6601499E+02[-0.120E+02, 0.144E+03] d Ewald = 0.5902978E+02 0.699E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 21016 2
maximum distance moved by ions : 0.75E-02
--------------------------------------- Ionic step 3148 -------------------------------------------
RANDOM_SEED = 569612804 21658 2
--------------------------------------- Ionic step 3149 -------------------------------------------
RANDOM_SEED = 569612804 22300 2
--------------------------------------- Ionic step 3150 -------------------------------------------
RANDOM_SEED = 569612804 22942 2
--------------------------------------- Ionic step 3151 -------------------------------------------
RANDOM_SEED = 569612804 23584 2
--------------------------------------- Ionic step 3152 -------------------------------------------
RANDOM_SEED = 569612804 24226 2
--------------------------------------- Ionic step 3153 -------------------------------------------
RANDOM_SEED = 569612804 24868 2
--------------------------------------- Ionic step 3154 -------------------------------------------
RANDOM_SEED = 569612804 25510 2
--------------------------------------- Ionic step 3155 -------------------------------------------
RANDOM_SEED = 569612804 26152 2
--------------------------------------- Ionic step 3156 -------------------------------------------
RANDOM_SEED = 569612804 26794 2
--------------------------------------- Ionic step 3157 -------------------------------------------
--------------------------------------------
Iteration 3157( 1) number of electron 520.0000185 magnetization
--------------------------------------------
Iteration 3157( 2) number of electron 520.0000185 magnetization
--------------------------------------------
Iteration 3157( 3) number of electron 520.0000185 magnetization
--------------------------------------------
Iteration 3157( 4) number of electron 519.9999921 magnetization
--------------------------------------------
Iteration 3157( 5) number of electron 519.9999921 magnetization
--------------------------------------------
Iteration 3157( 6) number of electron 519.9999919 magnetization
--------------------------------------------
Iteration 3157( 7) number of electron 519.9999918 magnetization
--------------------------------------------
Iteration 3157( 8) number of electron 519.9999919 magnetization
--------------------------------------------
Iteration 3157( 9) number of electron 519.9999919 magnetization
--------------------------------------------
Iteration 3157( 10) number of electron 519.9999919 magnetization
--------------------------------------------
Iteration 3157( 11) number of electron 519.9999919 magnetization
--------------------------------------------
Iteration 3157( 12) number of electron 519.9999919 magnetization
--------------------------------------------
Iteration 3157( 13) number of electron 519.9999919 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -2.9205575 1.8030656 -11.5252785 -2.8209706 -6.0314591 -14.9982279
in kB -5.4537796 3.3670018 -21.5220310 -5.2678134 -11.2630034 -28.0073343
external PRESSURE = -7.8696029 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.55 kB
total pressure = -1.32 kB
Total+kin. 1.314 10.874 -16.139 -5.421 -11.566 -27.210
energy-cutoff : 400.00
volume of cell : 857.98
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79756 3.97792 10.69538 1.570688 -0.964506 0.573581
1.59219 1.65047 1.31279 -1.123452 0.788191 0.096037
3.67237 3.87065 2.62423 -1.014409 -1.145374 0.849076
1.57263 1.76765 3.98509 0.191164 0.139268 1.020776
4.06810 4.08209 5.30475 -0.009895 0.626470 1.098905
1.69950 1.97778 6.72044 -1.106719 -0.317190 -1.659256
3.83904 3.86520 8.04640 0.308354 -0.514770 0.827508
1.60191 1.81472 9.33019 -0.287715 -0.108439 0.008952
4.55408 8.64963 10.59979 1.040560 -0.358299 0.536631
2.02934 6.23177 1.36069 -0.453838 -0.294409 0.193193
4.26114 8.13830 2.61459 -0.107541 0.264369 0.120857
1.94106 6.25301 4.02913 0.874999 -0.745805 -2.074298
4.63086 8.79025 5.31164 2.805942 -0.695558 1.683397
1.99501 6.15810 6.48185 -0.885894 0.102199 3.215214
4.10558 8.18472 7.85990 -0.587544 -1.792304 3.668836
1.92774 6.20848 9.37130 1.814193 -0.494867 1.498495
8.79948 4.52700 10.77409 1.027601 -0.123702 0.383958
5.82964 2.04790 1.42053 -1.084014 0.723330 0.240866
8.13631 3.95477 2.77342 0.792787 -0.552991 -1.446217
5.95558 1.94645 4.07845 1.153817 -0.665818 0.281735
8.75922 4.47594 5.36329 -0.179372 -0.698025 0.936620
6.12089 1.92380 6.69887 0.041842 0.387439 -1.143618
8.16191 3.96854 8.10043 0.232450 -0.594294 -1.909246
6.09205 1.88082 9.47796 -0.325132 0.284918 -0.007445
9.36839 8.83593 10.89413 0.748985 1.665273 -0.538485
6.08656 5.75301 1.12910 -2.223241 -0.078459 0.426415
9.20604 8.96529 3.03503 -1.027575 0.018292 -2.214571
6.98288 6.71997 3.81542 0.271681 1.130605 -0.858144
9.37144 9.04147 5.58802 -0.778058 -0.449192 0.657106
6.23263 6.12494 6.31867 -0.445259 -0.801625 0.280956
9.05839 8.63810 8.24195 -1.326339 0.280328 -1.081378
6.79955 6.62729 9.12414 -1.095651 -0.038904 -1.967005
0.71991 1.01133 5.39905 1.149471 -0.067253 -0.462357
2.80355 4.60998 1.31292 0.709607 0.163923 -0.316086
4.32514 2.80888 1.26952 0.503343 0.967169 0.416575
2.35568 2.54775 10.66567 0.120834 -0.350249 -0.073228
0.69113 1.02153 2.71280 0.615728 -1.036647 0.026098
3.09304 4.80773 4.09395 -0.476769 -0.817849 -1.496473
4.60475 3.04786 3.99889 -0.595400 -0.138128 0.955135
2.35444 2.52146 2.60498 0.767434 0.711492 1.780009
0.64686 0.94885 10.66306 0.625347 0.041757 0.196583
3.10444 4.79407 6.66795 -0.641446 -0.274331 -1.436056
4.59127 3.07938 6.73235 1.458923 -1.367578 -1.642641
2.33293 2.66376 5.25957 0.367387 -0.542240 0.900695
0.90757 1.30241 7.95308 -1.146082 0.144399 0.598563
2.99700 4.73463 9.46265 -1.294780 -0.207982 -0.603764
4.65850 2.91982 9.41816 -0.976253 0.649732 -0.116507
2.48718 2.76145 8.07580 1.229131 1.147437 -0.651653
0.95935 5.34169 5.23705 0.634850 0.322473 0.043709
2.75746 0.30295 1.31742 -0.162960 0.680967 -0.387091
5.05147 7.58078 1.16205 -0.265705 -0.366053 1.709587
2.89671 6.84531 10.69806 -0.786591 1.025274 -0.570879
1.15371 5.62310 2.62420 -0.526650 0.306598 1.973941
2.84374 0.38338 4.06762 -3.065184 1.953745 -2.279289
5.30805 7.92780 3.93466 0.988253 -1.430557 -0.104739
3.06287 6.97092 2.74068 -0.214659 0.139540 -0.574815
0.95577 5.46017 10.65858 -0.885839 -1.087300 0.483601
2.92876 0.49381 6.74090 -0.256430 0.729355 -1.882519
5.00082 7.55254 6.55778 0.345234 0.869977 -0.911552
2.83114 6.90465 5.33093 0.273703 0.478953 -0.887056
1.20785 5.37182 7.95081 -1.350355 0.871391 -0.273872
2.78056 0.35317 9.28206 -0.910677 0.878314 -0.157602
5.11840 7.65401 9.24919 0.661440 0.429723 -0.861499
2.90246 6.91351 8.04798 -0.044874 1.582262 -0.904183
5.18452 0.92059 5.41366 0.031499 0.511223 -0.643846
7.62395 4.97048 1.35263 0.951691 -1.724472 -0.239764
9.29036 3.40145 1.46533 -1.574869 0.582198 -0.136399
6.69767 2.61901 0.18105 0.332839 -0.894285 -1.195670
5.39040 1.09831 2.64480 0.144249 -1.184251 1.260086
7.84487 5.12583 4.00189 -0.771897 1.517704 -0.044147
9.10758 3.40325 4.09414 1.673152 -1.762996 0.040748
6.76824 2.91535 2.73391 0.923133 0.823976 -0.007678
5.11949 0.83592 10.63788 0.253572 -0.057184 -0.647879
7.71217 4.92447 6.60773 -0.740765 0.853572 -0.351150
9.25415 3.41398 6.76704 0.750711 0.751361 0.353466
6.77160 2.77363 5.37625 -1.342261 -0.559218 0.246096
5.49253 0.94798 7.98693 -0.926124 1.070397 1.064981
7.82093 5.17838 9.23469 1.136270 -0.847933 1.400990
9.24704 3.42522 9.46393 -0.904564 0.895884 0.619442
6.83864 2.87743 8.12948 0.757701 0.077278 -0.279829
5.29598 5.25134 5.31286 0.388342 -0.172325 0.509647
7.78893 8.57365 0.78229 -0.086281 -0.484939 -0.716165
0.96642 7.77567 1.44024 0.466883 -0.042237 -0.547420
6.83761 6.67128 10.69784 1.828012 1.879494 -1.010122
6.03765 5.98058 2.75488 -0.467111 0.190991 -1.510987
7.53501 0.79066 4.23483 0.115753 -0.202896 0.329783
0.96818 7.80250 4.11588 0.416176 -0.551312 -0.140017
7.94390 7.70861 2.90350 -0.757976 -0.777438 0.570123
5.06961 4.94872 0.12502 0.469583 0.106693 1.121484
7.52687 0.73152 6.69714 0.289896 -0.335081 1.401898
9.64840 7.63703 6.68110 -0.128654 1.228984 -0.511235
7.17158 7.10466 5.38653 0.105015 -0.238425 0.229037
6.08432 5.86138 7.87681 -0.134704 0.979399 0.915286
7.59721 0.78472 9.43619 0.008090 0.774251 0.132659
9.61132 7.70731 9.69715 0.973537 -1.006864 0.245720
7.61758 7.81089 8.27309 -1.612867 -1.762326 0.550091
6.99137 8.71816 0.21552 -0.761928 0.191663 0.063428
1.59751 4.48883 7.83575 -0.028257 -0.823343 0.511743
7.80571 1.00136 1.92681 0.182876 -0.277365 0.431940
1.40403 8.60417 8.08182 0.443103 -0.302327 -0.389039
4.75434 4.74261 2.55028 0.509409 0.229251 -0.382929
4.66702 4.91200 8.27232 1.247560 0.754656 -0.110291
7.68995 8.02121 1.66526 -0.320860 -0.442403 1.050298
6.70105 8.92483 8.13897 0.496768 -0.345468 -0.339570
-----------------------------------------------------------------------------------
total drift: 0.000149 0.008351 0.034893
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.6694442908 eV
energy without entropy= -741.6817275633 energy(sigma->0) = -741.67353871
d Force =-0.2364765E+00[-0.103E+02, 0.987E+01] d Energy =-0.1431546E+00-0.933E-01
d Force =-0.7395231E+02[-0.147E+03,-0.540E+00] d Ewald =-0.8347487E+02 0.952E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 27436 2
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 3158 -------------------------------------------
RANDOM_SEED = 569612804 28078 2
--------------------------------------- Ionic step 3159 -------------------------------------------
RANDOM_SEED = 569612804 28720 2
--------------------------------------- Ionic step 3160 -------------------------------------------
RANDOM_SEED = 569612804 29362 2
--------------------------------------- Ionic step 3161 -------------------------------------------
RANDOM_SEED = 569612804 30004 2
--------------------------------------- Ionic step 3162 -------------------------------------------
RANDOM_SEED = 569612804 30646 2
--------------------------------------- Ionic step 3163 -------------------------------------------
RANDOM_SEED = 569612804 31288 2
--------------------------------------- Ionic step 3164 -------------------------------------------
RANDOM_SEED = 569612804 31930 2
--------------------------------------- Ionic step 3165 -------------------------------------------
RANDOM_SEED = 569612804 32572 2
--------------------------------------- Ionic step 3166 -------------------------------------------
RANDOM_SEED = 569612804 33214 2
--------------------------------------- Ionic step 3167 -------------------------------------------
--------------------------------------------
Iteration 3167( 1) number of electron 519.9999919 magnetization
--------------------------------------------
Iteration 3167( 2) number of electron 519.9999919 magnetization
--------------------------------------------
Iteration 3167( 3) number of electron 519.9999919 magnetization
--------------------------------------------
Iteration 3167( 4) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 3167( 5) number of electron 519.9999924 magnetization
--------------------------------------------
Iteration 3167( 6) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 3167( 7) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 3167( 8) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 3167( 9) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 3167( 10) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 3167( 11) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 3167( 12) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 3167( 13) number of electron 519.9999923 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -8.2714805 0.8376340 -17.4796535 7.5244300 0.3546481 -2.9531406
in kB -15.4279952 1.5623579 -32.6031126 14.0345939 0.6614909 -5.5082085
external PRESSURE = -15.4895833 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.52 kB
total pressure = -8.97 kB
Total+kin. -9.363 8.001 -25.550 13.591 0.853 -5.410
energy-cutoff : 400.00
volume of cell : 858.98
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.87758 4.03487 10.67717 -0.122073 -1.750663 -0.282224
1.49069 1.61984 1.31341 0.166385 0.361057 0.549076
3.62824 3.78179 2.64485 1.130103 1.157552 0.363926
1.66868 1.73722 4.00877 -1.896283 0.589914 0.398265
4.09219 4.14718 5.28189 -0.527287 -0.777812 -0.122835
1.67726 1.93948 6.61404 0.108350 -0.274200 2.646303
3.84060 3.93748 8.00239 0.319733 -2.388836 -0.429627
1.59427 1.93696 9.31282 0.400618 -0.725106 -0.933812
4.61148 8.64590 10.59903 -0.794558 0.160288 -0.181411
1.99559 6.25491 1.37244 -1.670045 -0.529611 0.963584
4.15883 8.17355 2.55003 0.359957 0.465283 2.594520
1.96589 6.28135 3.98319 -0.258855 -0.818321 0.569681
4.75558 8.83423 5.31099 -0.360400 -0.715435 -1.457875
1.95145 6.14646 6.55510 0.687971 1.130452 -1.338823
4.14473 8.18849 7.96270 -0.976174 1.100611 -1.843929
1.98177 6.20870 9.38354 -0.344692 1.140970 0.997633
8.88800 4.52992 10.78115 -1.997107 -0.019796 -1.026960
5.84528 2.15633 1.45610 -0.022503 -0.750616 0.367304
8.19236 4.00227 2.67059 -0.747500 0.374239 2.534323
6.04488 1.99037 4.01163 -0.100495 -1.408008 0.435642
8.81390 4.41613 5.32177 -0.935912 1.437440 0.869793
6.09097 1.99389 6.59762 -0.125865 -0.643613 1.194010
8.17723 3.91232 8.02486 0.195066 1.515129 -0.284039
6.16942 1.88529 9.51354 -1.514425 0.192017 -3.195038
9.40948 8.84752 10.80257 -2.017793 0.137081 -0.374254
6.07130 5.78372 1.08476 0.625402 1.330586 0.499544
9.14019 8.93151 2.96604 -0.668307 0.430149 0.111518
6.99406 6.72344 3.74231 -0.206336 0.421621 2.023039
9.44679 9.02433 5.60547 -1.609572 1.479958 -2.346482
6.25019 6.09555 6.30158 1.273770 1.031690 -3.968422
8.94670 8.71866 8.13367 0.513301 -0.130273 0.423546
6.69688 6.61353 9.08848 1.725300 0.605220 1.304138
0.82077 0.98143 5.47439 -0.188701 -0.018111 -1.620462
2.80595 4.65412 1.29307 1.032267 0.068774 -0.154011
4.32825 2.85281 1.23412 0.763710 -0.633941 0.110665
2.39456 2.47064 10.69906 -0.798169 0.806723 -0.208885
0.66422 0.91112 2.71903 1.654088 1.286217 -0.950547
3.17587 4.83413 3.96525 -1.461669 -0.302584 0.365923
4.54130 3.02365 3.97244 0.656457 -0.388587 0.724324
2.33665 2.53795 2.66277 0.050382 0.455161 -0.921929
0.66229 0.92446 10.68372 0.090617 0.687008 -0.079578
3.03588 4.74390 6.64326 0.957104 0.638391 -1.242350
4.68469 3.10199 6.57952 -0.239577 -0.528323 0.774060
2.39826 2.67740 5.28232 -0.523095 -0.363275 -0.540879
0.89464 1.30982 7.98650 1.084190 1.907240 -0.807861
2.89694 4.69729 9.40920 1.357013 0.504741 0.727635
4.65004 2.89141 9.35258 -0.564341 1.302934 1.287634
2.54953 2.83468 8.02378 -0.874982 -1.205588 -0.400966
0.95900 5.38925 5.30521 -0.026210 -0.923460 -0.550383
2.72010 0.30767 1.20348 0.697753 -0.153805 0.917741
5.01574 7.53026 1.22895 -0.548828 0.813180 -0.902290
2.81448 7.02763 10.67815 -0.153484 -1.272276 -0.065481
1.02179 5.65180 2.74694 1.437553 0.005355 -1.617160
2.68991 0.44146 3.92023 3.050861 -2.087821 0.536144
5.21262 7.83158 3.90609 -0.266971 0.851088 0.048282
3.01882 6.96623 2.76419 -0.341382 0.358425 -2.356290
0.94458 5.45464 10.71774 1.295321 0.726336 0.182455
2.96310 0.55820 6.55236 0.539815 -1.495862 1.640973
5.10476 7.58710 6.51757 -1.081178 1.713610 0.476708
2.80112 6.89527 5.28140 0.237017 -0.276397 2.144536
1.18853 5.39247 7.92346 -1.422114 3.269991 1.064111
2.80280 0.34510 9.22889 0.126032 0.192192 0.301822
5.18024 7.69354 9.18539 0.658724 -0.735100 1.159525
2.97449 6.93083 8.04475 -1.105356 0.480186 -0.736792
5.24439 0.98194 5.24065 -0.372422 -0.645320 1.255020
7.62855 4.92746 1.33744 -0.430663 0.388750 -1.797375
9.18764 3.45957 1.45652 2.295545 -2.304673 -1.035726
6.73146 2.67505 0.11303 -0.959887 -1.040534 1.307429
5.44620 1.04620 2.69766 0.049068 1.091821 -1.883453
7.80879 5.15311 3.98317 0.808280 -1.104722 -0.490618
9.16943 3.34630 4.06384 0.309392 -0.297520 -0.332309
6.79342 2.92446 2.66996 1.089145 1.569998 0.663249
5.16354 0.77944 10.54336 -0.583489 -0.042876 0.907541
7.67398 4.87537 6.54362 -0.019710 0.823971 -0.130960
9.31734 3.46792 6.78312 0.718818 0.003020 -0.698487
6.74702 2.78645 5.29317 0.318952 0.774813 0.271611
5.53909 0.96338 8.01266 -0.322254 0.380615 -0.788679
7.97593 5.14724 9.30070 -2.023033 0.487750 -0.863261
9.26725 3.44346 9.44558 0.769223 -0.553156 1.014673
6.87659 2.93211 8.01237 -0.453928 -0.701594 0.775850
5.32642 5.23299 5.29536 0.189486 0.431154 0.310872
7.78644 8.49671 0.68188 0.176874 0.329155 0.892523
0.88585 7.73694 1.39979 1.066736 0.058999 0.249926
6.86580 6.82278 10.68537 -0.317346 -1.853951 -1.297695
6.08536 6.02191 2.66496 -1.153987 -0.426775 -0.764486
7.60630 0.84894 4.26113 0.646950 -1.321107 -0.313429
0.98539 7.77266 4.09909 -0.695401 1.044373 -0.207092
7.90896 7.71391 2.91995 0.227452 0.467896 -1.066340
5.17765 5.05009 10.80435 -0.569055 -0.182885 -0.722843
7.62005 0.83560 6.72931 -0.825662 -0.422394 0.132218
9.60769 7.76486 6.62073 0.795149 -2.011697 1.275590
7.19167 7.13563 5.32789 -0.725179 -1.254773 0.585159
6.08668 5.94272 7.80667 -0.655967 -1.259411 3.241494
7.59378 0.91207 9.41275 0.871516 -1.238923 -0.208123
9.61086 7.68891 9.60134 0.824912 -0.625373 0.650564
7.53640 7.76474 8.22531 0.217983 0.586724 0.108701
6.74770 8.88347 0.35675 1.805144 -0.165268 0.009465
1.40554 4.48031 7.99001 0.718760 -2.380665 -0.090071
7.66155 1.09492 2.03573 0.516579 -1.094545 -0.409734
1.33846 8.71285 8.08526 -0.757461 -0.929989 -0.279001
4.88551 4.55907 2.45576 -0.742984 -0.030569 -0.272374
4.92255 4.75077 8.16009 0.261107 0.933582 0.349353
7.70184 7.82093 1.54045 0.424993 1.553730 -0.550162
6.76310 8.82635 8.09885 -0.202676 1.162734 -0.190358
-----------------------------------------------------------------------------------
total drift: -0.006421 0.011752 -0.024548
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.5127013384 eV
energy without entropy= -740.5244688474 energy(sigma->0) = -740.51662384
d Force =-0.1047775E+01[-0.124E+02, 0.103E+02] d Energy =-0.1156743E+01 0.109E+00
d Force = 0.1671271E+00[-0.849E+02, 0.853E+02] d Ewald =-0.1079399E+02 0.110E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 33856 2
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 3168 -------------------------------------------
RANDOM_SEED = 569612804 34498 2
--------------------------------------- Ionic step 3169 -------------------------------------------
RANDOM_SEED = 569612804 35140 2
--------------------------------------- Ionic step 3170 -------------------------------------------
RANDOM_SEED = 569612804 35782 2
--------------------------------------- Ionic step 3171 -------------------------------------------
RANDOM_SEED = 569612804 36424 2
--------------------------------------- Ionic step 3172 -------------------------------------------
RANDOM_SEED = 569612804 37066 2
--------------------------------------- Ionic step 3173 -------------------------------------------
RANDOM_SEED = 569612804 37708 2
--------------------------------------- Ionic step 3174 -------------------------------------------
RANDOM_SEED = 569612804 38350 2
--------------------------------------- Ionic step 3175 -------------------------------------------
RANDOM_SEED = 569612804 38992 2
--------------------------------------- Ionic step 3176 -------------------------------------------
RANDOM_SEED = 569612804 39634 2
--------------------------------------- Ionic step 3177 -------------------------------------------
--------------------------------------------
Iteration 3177( 1) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 3177( 2) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 3177( 3) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 3177( 4) number of electron 519.9999733 magnetization
--------------------------------------------
Iteration 3177( 5) number of electron 519.9999733 magnetization
--------------------------------------------
Iteration 3177( 6) number of electron 519.9999734 magnetization
--------------------------------------------
Iteration 3177( 7) number of electron 519.9999735 magnetization
--------------------------------------------
Iteration 3177( 8) number of electron 519.9999735 magnetization
--------------------------------------------
Iteration 3177( 9) number of electron 519.9999734 magnetization
--------------------------------------------
Iteration 3177( 10) number of electron 519.9999735 magnetization
--------------------------------------------
Iteration 3177( 11) number of electron 519.9999735 magnetization
--------------------------------------------
Iteration 3177( 12) number of electron 519.9999735 magnetization
--------------------------------------------
Iteration 3177( 13) number of electron 519.9999735 magnetization
--------------------------------------------
Iteration 3177( 14) number of electron 519.9999735 magnetization
--------------------------------------------
Iteration 3177( 15) number of electron 519.9999735 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 7.8076611 11.2654476 -7.3398309 9.1077523 -7.4288244 -5.7741505
in kB 14.5357531 20.9732161 -13.6647797 16.9561711 -13.8304615 -10.7499064
external PRESSURE = 7.2813965 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.53 kB
total pressure = 13.81 kB
Total+kin. 20.145 27.715 -6.420 17.715 -14.685 -10.398
energy-cutoff : 400.00
volume of cell : 860.59
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.91123 4.00521 10.66451 -0.589370 -0.083587 1.346495
1.51608 1.64946 1.29046 0.269046 1.534725 -0.724029
3.59555 3.79715 2.66922 -0.084878 -0.389403 -1.513875
1.63422 1.60856 4.02669 0.028207 2.449068 -1.830332
4.04353 4.11531 5.22838 1.419432 -0.537621 0.907419
1.80557 1.99781 6.69310 -0.676668 -2.075389 -2.068794
3.90768 3.87958 8.03113 0.342467 -0.538556 -1.283583
1.58718 2.01586 9.25620 -0.309087 -1.821845 0.277274
4.56302 8.69615 10.63212 1.579493 -0.180868 -0.200844
1.83607 6.25913 1.42421 1.802652 0.123173 -1.656906
4.08139 8.21240 2.65793 1.328051 -1.285933 -1.586973
1.99822 6.21756 4.06005 -0.560058 0.538245 -2.786448
4.73970 8.72357 5.28054 0.872406 0.921743 1.030490
1.97599 6.16187 6.57646 0.433165 0.927154 0.188884
4.11726 8.23746 7.99838 0.778419 -0.103985 -1.543259
1.99531 6.21065 9.46110 -0.153282 0.853581 0.048428
8.87467 4.59524 10.71968 -0.737979 -0.798541 0.446310
5.84129 2.26915 1.47526 -0.031141 -0.658207 -0.186223
8.23695 3.97558 2.67219 1.259809 0.665509 0.117778
6.06650 1.95179 4.04554 -0.398734 -1.198959 -1.687319
8.84321 4.48246 5.32780 -0.383643 -0.766238 -2.584729
6.09914 1.96962 6.58949 0.084223 0.418380 -1.353395
8.17739 4.02350 7.95790 -0.043865 0.213931 0.634503
6.19830 1.84546 9.33578 -1.305093 -0.139785 2.258412
9.41823 8.87336 10.69709 -0.496017 0.920995 1.540743
6.09166 5.83465 1.07162 -2.136965 -1.062223 1.221894
9.14068 8.91032 2.92468 0.284309 0.107859 -0.626099
6.98286 6.73414 3.74389 -0.321861 -0.218208 -3.185801
9.46678 9.04617 5.55064 -1.156835 0.095223 -0.237918
6.36004 6.03139 6.26092 -2.425910 0.098387 2.828586
8.94064 8.68697 8.06038 1.892793 -0.041701 0.788083
6.73914 6.68553 9.11692 -0.246763 -0.311566 -0.354298
0.87312 0.96461 5.38733 -1.105870 -1.117350 0.643839
2.85314 4.64169 1.29942 -0.549289 0.227273 -0.308284
4.28484 2.75791 1.20710 1.081284 1.285705 0.534046
2.41848 2.50470 10.59839 -0.648568 -0.090107 0.946122
0.70500 1.02781 2.64645 0.407918 -1.910384 1.114611
3.05356 4.76456 3.99888 -0.161516 0.105375 -0.151057
4.56632 2.97752 3.93073 0.206660 0.686051 1.327102
2.37791 2.51317 2.70039 0.110016 -0.010719 -0.607955
0.61703 0.99965 10.56702 1.044651 -0.229667 0.915808
3.10990 4.77992 6.50847 -1.089612 0.097294 1.233540
4.68393 3.08830 6.61337 0.080283 -0.115839 0.671482
2.39302 2.60353 5.21182 0.373854 0.177178 1.096266
0.91194 1.34091 7.91719 1.090088 2.090643 0.352664
2.91153 4.67101 9.45396 -2.006513 1.283291 0.550524
4.56266 2.98811 9.38583 1.528897 -0.470611 -0.950843
2.57219 2.85017 7.90859 -0.356230 -0.140643 1.278227
0.95696 5.41337 5.17843 0.347489 -0.623728 2.129998
2.73895 0.31883 1.24534 -0.589119 1.194241 0.501972
4.87861 7.51858 1.17725 1.048584 0.303054 0.813005
2.77053 6.96997 10.68115 0.915513 -0.000192 0.830783
1.03304 5.72658 2.73694 0.046011 -1.315916 0.464228
2.83552 0.30328 3.95420 -1.650688 1.407665 -0.194365
5.21190 7.81005 3.89039 1.496032 -0.750812 0.040066
2.97977 6.97441 2.64985 -0.518819 0.001525 1.351774
0.83211 5.50311 0.10905 0.264648 -1.713277 -0.398198
3.00405 0.51563 6.63201 -0.877562 0.400055 0.261668
5.10769 7.69509 6.56063 0.327509 -1.269348 0.454859
2.86042 6.81986 5.34811 -0.079778 1.605773 -0.341796
1.10099 5.49168 7.99005 0.123858 1.921845 -0.446056
2.87826 0.37483 9.19304 -0.797708 0.181971 0.715237
5.30323 7.71925 9.23494 -2.399917 0.486404 -0.515774
2.88064 7.05772 8.00508 -0.545732 -0.749583 -0.048834
5.21257 0.96863 5.26793 0.344085 -0.535395 0.006674
7.67959 4.95081 1.26865 0.296755 -1.180884 -0.047817
9.29360 3.36994 1.37669 -0.276835 0.528027 -0.309968
6.67576 2.52276 0.12590 0.677173 0.169140 -1.441904
5.54432 1.10953 2.57280 0.165337 -0.071137 1.285669
7.90925 5.15530 3.93685 -0.565281 0.525285 -0.016943
9.17590 3.33789 3.99155 0.521414 0.243386 1.690295
6.88941 3.01308 2.68971 -1.311163 -0.666849 -0.141811
5.15917 0.77434 10.51202 -0.701138 -0.023649 -0.238968
7.75876 5.04657 6.54637 0.440822 -0.616041 0.155268
9.32092 3.49271 6.70693 0.002212 0.610137 0.105982
6.74239 2.82083 5.25982 0.430770 -0.169727 1.666100
5.54679 0.99242 7.86816 -0.857380 0.386974 2.082684
7.91353 5.16884 9.24028 0.112784 -0.252162 0.137480
9.34070 3.47683 9.42969 -0.891151 1.171813 -0.446528
6.80998 3.02460 7.98601 0.901738 -1.103842 0.764598
5.41882 5.14962 5.30044 -1.111595 -0.023397 -0.106610
7.80983 8.50198 0.60085 0.788333 1.248693 -1.734805
0.93355 7.78279 1.40513 -0.195108 0.853775 -0.430583
6.86450 6.71633 10.69066 2.365545 2.067188 -2.303275
6.05030 5.94282 2.64649 0.301028 0.599044 1.230942
7.69200 0.77834 4.23749 -1.957277 1.294371 -0.228129
0.89366 7.78433 4.09861 2.098949 -0.928712 0.268372
7.84891 7.79680 2.83555 -0.971259 -1.297055 1.152170
5.23105 5.06013 10.73213 -0.940470 -1.113721 0.631869
7.58730 0.83508 6.71899 0.256470 -0.544029 -1.044662
9.57091 7.67189 6.61196 0.465679 0.527823 -0.152903
7.12795 7.05545 5.28400 0.891904 1.131662 1.312450
6.06496 5.89888 7.91096 0.146513 -0.715073 -2.606910
7.65906 0.77754 9.36140 -1.283523 1.940851 -1.118068
9.66630 7.66366 9.65267 0.489874 -0.133499 -1.893571
7.55679 7.85433 8.29311 -1.068141 -1.028028 -0.534622
6.85415 8.87219 0.37310 0.020201 0.827255 -1.140917
1.40511 4.60772 8.03307 0.791909 -2.739476 0.138093
7.80750 0.94284 1.88647 -0.162831 0.148895 -0.042597
1.27750 8.84346 8.03413 -0.749069 -1.643506 -0.235806
4.67742 4.68016 2.41493 0.712060 -0.143118 0.118427
4.39305 5.11090 8.37096 1.935090 1.008921 -0.947817
7.67203 8.19530 1.49004 -0.046266 -1.515453 2.524720
6.65422 8.88192 8.09864 0.493964 0.567892 -0.558588
-----------------------------------------------------------------------------------
total drift: -0.005176 0.008907 0.037133
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.2983208456 eV
energy without entropy= -740.3099972131 energy(sigma->0) = -740.30221297
d Force =-0.3231972E+00[-0.127E+02, 0.121E+02] d Energy =-0.2143805E+00-0.109E+00
d Force =-0.9763553E+02[-0.184E+03,-0.117E+02] d Ewald =-0.1183363E+03 0.207E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 40276 2
maximum distance moved by ions : 0.94E-02
--------------------------------------- Ionic step 3178 -------------------------------------------
RANDOM_SEED = 569612804 40918 2
--------------------------------------- Ionic step 3179 -------------------------------------------
RANDOM_SEED = 569612804 41560 2
--------------------------------------- Ionic step 3180 -------------------------------------------
RANDOM_SEED = 569612804 42202 2
--------------------------------------- Ionic step 3181 -------------------------------------------
RANDOM_SEED = 569612804 42844 2
--------------------------------------- Ionic step 3182 -------------------------------------------
RANDOM_SEED = 569612804 43486 2
--------------------------------------- Ionic step 3183 -------------------------------------------
RANDOM_SEED = 569612804 44128 2
--------------------------------------- Ionic step 3184 -------------------------------------------
RANDOM_SEED = 569612804 44770 2
--------------------------------------- Ionic step 3185 -------------------------------------------
RANDOM_SEED = 569612804 45412 2
--------------------------------------- Ionic step 3186 -------------------------------------------
RANDOM_SEED = 569612804 46054 2
--------------------------------------- Ionic step 3187 -------------------------------------------
--------------------------------------------
Iteration 3187( 1) number of electron 519.9999735 magnetization
--------------------------------------------
Iteration 3187( 2) number of electron 519.9999735 magnetization
--------------------------------------------
Iteration 3187( 3) number of electron 519.9999735 magnetization
--------------------------------------------
Iteration 3187( 4) number of electron 520.0000216 magnetization
--------------------------------------------
Iteration 3187( 5) number of electron 520.0000213 magnetization
--------------------------------------------
Iteration 3187( 6) number of electron 520.0000211 magnetization
--------------------------------------------
Iteration 3187( 7) number of electron 520.0000211 magnetization
--------------------------------------------
Iteration 3187( 8) number of electron 520.0000211 magnetization
--------------------------------------------
Iteration 3187( 9) number of electron 520.0000211 magnetization
--------------------------------------------
Iteration 3187( 10) number of electron 520.0000212 magnetization
--------------------------------------------
Iteration 3187( 11) number of electron 520.0000212 magnetization
--------------------------------------------
Iteration 3187( 12) number of electron 520.0000212 magnetization
--------------------------------------------
Iteration 3187( 13) number of electron 520.0000212 magnetization
--------------------------------------------
Iteration 3187( 14) number of electron 520.0000212 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -19.9390103 -13.0205363 -11.2486483 8.6891597 -3.3246186 -5.5772899
in kB -37.0372460 -24.1859952 -20.8946658 16.1403470 -6.1755682 -10.3599655
external PRESSURE = -27.3726356 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.21 kB
total pressure = -20.17 kB
Total+kin. -29.959 -16.775 -13.764 16.446 -5.313 -10.557
energy-cutoff : 400.00
volume of cell : 862.53
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.87140 3.97939 10.64411 -0.615284 0.087555 0.428289
1.53670 1.74904 1.29276 0.105761 -1.674814 -0.422359
3.61411 3.83267 2.66458 0.642353 1.478996 -0.692969
1.64709 1.72670 3.96320 -0.381500 -1.156940 0.559607
4.11924 4.11894 5.27527 -1.965546 0.051735 0.613872
1.79168 1.94562 6.57143 -2.330232 -0.383173 2.772804
3.98207 3.96097 7.99009 -2.733646 -2.415139 0.877310
1.65355 1.91897 9.21979 -0.147280 -0.584032 0.499618
4.63736 8.66485 10.60989 -0.196976 0.829145 -0.604935
1.88843 6.24643 1.28124 1.008896 -0.047841 3.372995
4.16969 8.19062 2.64540 -0.545563 0.248898 1.378606
2.00157 6.23299 4.05098 0.152471 0.946362 -1.754328
4.76499 8.75461 5.36361 0.143948 -0.038021 -1.875503
1.97351 6.21367 6.60004 0.443584 0.448648 -0.944772
4.09954 8.23616 7.89444 -0.859288 -0.750467 2.014615
1.92505 6.27151 9.48347 1.224800 -0.519719 -1.287604
8.87307 4.53639 10.67239 -1.018669 0.301629 0.460221
5.88465 2.39044 1.44606 0.783230 -1.995334 -0.310038
8.39494 3.98182 2.67760 -1.408836 0.863221 -1.106664
6.14258 1.94338 3.94873 0.142872 -0.640939 1.919231
8.87062 4.42120 5.25449 0.138194 1.728337 2.330097
6.04449 2.03718 6.57361 0.751843 -2.144824 1.235193
8.13660 4.12222 7.96296 1.455891 -1.952061 -0.373804
6.21113 1.80462 9.35563 -0.917161 0.859331 0.782966
9.45038 8.99208 10.75437 -0.762035 0.011238 -1.895815
5.97959 5.86134 1.06359 1.614079 2.075754 -0.246111
9.19060 8.94882 2.87913 -0.339043 -0.103361 0.514665
6.98150 6.68629 3.75474 -0.315457 0.927005 -1.317819
9.43151 9.02986 5.54646 -1.366234 0.692736 -1.888887
6.30952 6.03258 6.32378 0.622777 1.166129 -2.297500
8.98798 8.62808 8.06490 0.268645 1.129211 -0.396941
6.79537 6.68426 9.05319 -1.425696 -0.761264 1.620862
0.78655 0.94687 5.40654 1.221810 0.859599 -0.921727
2.88081 4.74088 1.28374 0.754134 -1.574989 0.610663
4.31241 2.75826 1.16286 0.246504 0.843393 0.700659
2.36145 2.48034 10.61300 1.284047 1.697951 0.414484
0.75318 0.86497 2.69447 1.307749 2.332573 -0.314966
2.99527 4.75966 4.03641 2.126687 -0.661748 -0.615681
4.67401 3.11986 4.03976 -0.272602 -1.469199 -0.772973
2.35504 2.61171 2.63078 0.041815 -0.587041 0.426195
0.72694 0.98264 10.60444 -0.467030 0.134989 -0.414454
3.09845 4.76825 6.57649 0.453671 0.091404 0.345829
4.67544 3.07992 6.65401 -0.085996 0.388747 0.185925
2.44412 2.65528 5.22366 -0.142743 -1.068299 -0.009210
0.91707 1.37040 7.89701 0.228014 0.297298 -0.958572
2.85198 4.76226 9.56444 0.016435 0.423698 -1.645697
4.70056 3.04498 9.42619 -0.542001 0.194759 -1.426787
2.52277 2.88887 8.05851 1.511776 -0.010754 -1.818650
1.01000 5.36879 5.20360 0.252021 0.034791 0.747349
2.80710 0.37888 1.29546 0.815588 -0.597176 -0.321940
4.91884 7.45487 1.29172 1.032884 1.138618 -1.909616
2.85612 6.97867 10.69250 -0.717835 0.360470 -0.249792
1.12437 5.63550 2.67271 -0.500424 0.253952 -0.162710
2.81946 0.37349 3.95197 0.797722 0.073422 0.264953
5.29891 7.80350 3.98968 -0.334083 0.119667 -1.072426
3.01293 6.99157 2.72782 -0.555161 0.038955 0.171702
0.80612 5.47516 0.15716 -0.003930 -0.543803 -1.376010
2.96529 0.44921 6.58364 -0.549325 0.758933 0.449312
5.08424 7.58760 6.61017 0.281361 0.279541 -0.480303
2.89387 6.94241 5.40560 -1.319495 -0.452940 -0.785968
1.13999 5.45350 7.89726 -0.818713 1.028368 1.263308
2.85527 0.38791 9.16945 -0.872437 0.077007 0.344790
5.14241 7.69147 9.16893 0.352909 -1.181974 0.370582
2.79878 7.01398 8.05436 0.793296 0.774946 -1.005058
5.20916 0.90814 5.34137 0.751560 1.166807 -0.353441
7.64952 4.80340 1.21392 0.473998 -0.051529 -0.352988
0.32359 3.07496 1.24433 -0.364403 0.067632 1.088298
6.87548 2.49629 10.76101 -0.815911 0.630597 1.368645
5.56406 1.14591 2.54288 -0.248801 1.021993 0.161885
7.98113 5.16190 3.90215 0.129497 -1.032706 0.125763
9.28221 3.28678 4.08820 -0.405390 -0.059562 -1.704378
6.85862 3.08298 2.70931 1.073768 -0.104999 0.328855
5.12882 0.75331 10.32636 0.140551 -0.883028 1.072780
7.86113 5.06554 6.55033 -2.116958 0.513159 -0.854221
9.35364 3.55763 6.69918 0.713983 -0.984458 -0.216820
6.80036 2.82815 5.38579 0.106830 -0.210170 -2.026913
5.53234 1.10481 7.93963 -0.424168 -1.114318 -0.884418
7.88197 5.24748 9.19615 0.477211 0.652206 1.185736
9.29818 3.53552 9.37714 -0.137321 0.089225 0.392592
6.92144 2.97623 8.12748 0.158467 -0.075794 -1.221028
5.36347 5.15025 5.35034 1.099112 1.473736 0.218161
7.87367 8.67162 0.61631 -1.120631 -0.839953 1.804421
0.97626 7.94431 1.33853 0.399256 -2.256257 1.481877
6.93696 6.86769 10.68340 -1.028366 -1.329913 -0.783207
6.09892 5.91577 2.64631 -0.090874 -0.001250 0.960022
7.53082 0.79217 4.16393 1.130054 -0.409587 0.297250
0.97817 7.78932 4.05699 -0.795219 0.671288 0.013428
7.81140 7.74349 2.82163 0.997451 0.186980 -0.423821
5.12068 4.95445 0.12536 -0.216364 -0.346257 -0.721682
7.57565 0.70727 6.62405 -0.536608 0.401387 1.122373
9.50662 7.66131 6.48440 1.311311 -0.906641 2.234447
7.20780 7.02473 5.31009 -0.720839 -0.239926 1.083557
6.11952 5.80823 7.85059 0.031325 0.341955 1.837280
7.66453 0.75275 9.29877 0.156042 0.911934 -0.933516
9.64562 7.68746 9.62093 0.060514 0.198273 -0.230238
7.42176 7.90550 8.17403 0.860451 -0.295112 -0.363904
7.06040 8.92491 10.78366 0.226011 0.274201 0.570956
1.42700 4.53575 7.87660 0.477563 -1.490078 0.187328
7.71454 1.00101 1.95021 0.550382 -0.046025 -0.091653
1.34261 8.72175 8.01554 -0.644008 -0.816315 -0.586672
4.88361 4.51946 2.32390 -0.826965 -0.247684 0.678766
4.68541 5.05998 8.37298 0.298487 0.966733 -0.100303
7.68995 8.07920 1.58462 -0.060197 0.440243 -0.576570
6.66595 8.89715 7.99663 0.423335 0.977105 0.198320
-----------------------------------------------------------------------------------
total drift: 0.001685 -0.022950 -0.014914
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.7364065221 eV
energy without entropy= -740.7480378852 energy(sigma->0) = -740.74028364
d Force = 0.8448392E+00[-0.113E+02, 0.130E+02] d Energy = 0.4380857E+00 0.407E+00
d Force = 0.8960609E+02[ 0.406E+01, 0.175E+03] d Ewald = 0.6582416E+02 0.238E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 46696 2
maximum distance moved by ions : 0.89E-02
--------------------------------------- Ionic step 3188 -------------------------------------------
RANDOM_SEED = 569612804 47338 2
--------------------------------------- Ionic step 3189 -------------------------------------------
RANDOM_SEED = 569612804 47980 2
--------------------------------------- Ionic step 3190 -------------------------------------------
RANDOM_SEED = 569612804 48622 2
--------------------------------------- Ionic step 3191 -------------------------------------------
RANDOM_SEED = 569612804 49264 2
--------------------------------------- Ionic step 3192 -------------------------------------------
RANDOM_SEED = 569612804 49906 2
--------------------------------------- Ionic step 3193 -------------------------------------------
RANDOM_SEED = 569612804 50548 2
--------------------------------------- Ionic step 3194 -------------------------------------------
RANDOM_SEED = 569612804 51190 2
--------------------------------------- Ionic step 3195 -------------------------------------------
RANDOM_SEED = 569612804 51832 2
--------------------------------------- Ionic step 3196 -------------------------------------------
RANDOM_SEED = 569612804 52474 2
--------------------------------------- Ionic step 3197 -------------------------------------------
--------------------------------------------
Iteration 3197( 1) number of electron 520.0000212 magnetization
--------------------------------------------
Iteration 3197( 2) number of electron 520.0000212 magnetization
--------------------------------------------
Iteration 3197( 3) number of electron 520.0000212 magnetization
--------------------------------------------
Iteration 3197( 4) number of electron 519.9999667 magnetization
--------------------------------------------
Iteration 3197( 5) number of electron 519.9999667 magnetization
--------------------------------------------
Iteration 3197( 6) number of electron 519.9999666 magnetization
--------------------------------------------
Iteration 3197( 7) number of electron 519.9999667 magnetization
--------------------------------------------
Iteration 3197( 8) number of electron 519.9999667 magnetization
--------------------------------------------
Iteration 3197( 9) number of electron 519.9999666 magnetization
--------------------------------------------
Iteration 3197( 10) number of electron 519.9999666 magnetization
--------------------------------------------
Iteration 3197( 11) number of electron 519.9999667 magnetization
--------------------------------------------
Iteration 3197( 12) number of electron 519.9999667 magnetization
--------------------------------------------
Iteration 3197( 13) number of electron 519.9999667 magnetization
--------------------------------------------
Iteration 3197( 14) number of electron 519.9999667 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -21.0111566 -22.0683150 -3.0390658 0.8185956 -3.9576447 0.6253978
in kB -38.9711760 -40.9319774 -5.6368133 1.5183187 -7.3405797 1.1599784
external PRESSURE = -28.5133222 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.59 kB
total pressure = -21.93 kB
Total+kin. -31.710 -34.748 0.680 1.558 -7.700 1.439
energy-cutoff : 400.00
volume of cell : 863.81
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.83328 4.00400 10.69861 0.670380 -0.449716 -1.185916
1.55942 1.71292 1.33780 0.737569 0.711196 0.056912
3.66048 3.88939 2.64800 1.899327 -1.596593 0.592191
1.60496 1.83791 3.96667 0.580100 -0.620487 0.388305
4.01255 4.17393 5.33068 2.004662 -0.972515 -2.334094
1.67769 1.90359 6.63432 -0.030201 0.680388 0.095083
3.90742 3.94834 8.07318 -1.106270 -1.028883 -1.367599
1.69553 1.84458 9.28675 -0.408467 0.734194 -1.125258
4.67135 8.66833 10.55986 -1.104060 1.155589 0.967519
1.99173 6.26461 1.34264 -1.277346 0.139148 -0.167492
4.20113 8.20996 2.69915 -0.233199 1.526562 0.468066
1.92490 6.25135 3.94931 0.720565 -0.443357 1.470980
4.83879 8.81082 5.38639 -1.940504 0.550308 -2.036134
1.98716 6.24960 6.55363 -0.968389 -0.356018 -0.942247
4.03256 8.17932 7.97558 -0.005958 1.405335 -1.344136
1.92191 6.28368 9.41248 -0.668734 0.368821 0.967700
8.80028 4.53723 10.60444 0.921819 1.177646 1.366185
5.99942 2.47911 1.50826 -1.380380 -1.578035 -0.508963
8.29779 4.08417 2.63065 1.683324 -1.394672 -0.838191
6.15861 1.97867 4.03964 -0.882339 0.031718 -0.542688
8.85944 4.47307 5.32442 0.832007 -0.316748 -0.705855
6.01105 2.01687 6.64490 2.592356 0.621564 -1.585950
8.16883 4.19596 7.95823 0.642769 -2.903343 -0.481731
6.18882 1.89394 9.39078 -0.247954 -0.006367 -0.225393
9.41256 9.08726 10.72511 -1.510317 -2.384518 0.785197
5.91508 6.06344 1.05771 0.322621 -1.795488 -0.856553
9.20164 8.89860 2.94424 -0.592614 1.597415 -3.002586
6.99455 6.71918 3.72507 1.264875 1.754702 0.572825
9.37491 9.07217 5.44739 -0.361721 0.798813 3.215524
6.25340 6.14049 6.29139 -0.589004 -0.476917 -0.718742
8.98758 8.69621 8.03817 0.193345 0.050033 -0.308017
6.75537 6.73820 9.03352 0.201885 -0.786167 0.006194
0.77359 1.00132 5.34286 -0.332262 -0.410280 -0.059591
3.01214 4.71571 1.30583 -1.967490 0.867405 0.202061
4.41993 2.73930 1.06491 0.189170 1.256570 1.068693
2.40602 2.55086 10.64254 0.377755 0.797708 -0.046135
0.84138 0.98971 2.69768 0.466000 -0.957243 -0.067457
3.04308 4.78120 3.90214 0.317623 0.568348 2.538304
4.72213 3.15548 4.02432 -0.977354 -1.126502 0.835438
2.44832 2.61119 2.66622 0.734177 0.121027 -0.876192
0.78544 0.99420 10.58896 -1.061266 -0.441224 0.648441
3.11151 4.83151 6.55175 -0.901459 0.641657 0.449177
4.64441 3.08115 6.67802 0.589072 0.678217 0.373968
2.42266 2.61865 5.25771 0.227123 -0.127868 0.584562
0.88749 1.36024 7.96258 -0.243197 -0.167685 -0.159919
2.85063 4.85998 9.51508 1.081146 -1.749977 -0.291191
4.65245 3.09238 9.34694 0.668120 -0.595736 0.413881
2.56745 2.84626 7.97937 -0.091210 -0.388302 0.631744
1.00079 5.41499 5.28055 -0.348630 -0.740753 -1.084372
2.95368 0.34494 1.22384 -0.950051 -0.137933 0.533064
5.10615 7.56526 1.21606 -0.936563 0.132948 0.962333
2.83315 7.07993 10.64336 -0.248731 -0.854537 0.435221
1.11242 5.56012 2.62686 0.353607 1.279827 0.206565
2.87945 0.40434 3.87139 0.868651 -0.422015 1.513121
5.33680 7.83169 3.97577 0.398913 0.102880 -1.084837
3.08635 6.94344 2.80305 -0.425209 0.828506 -2.247626
0.79355 5.48651 0.11371 0.571188 -1.000727 -0.839070
2.91294 0.51099 6.64942 1.118478 -1.656857 0.057315
5.01743 7.56116 6.54605 -0.052888 1.293428 0.582035
2.70614 7.00166 5.28241 1.388749 -0.588307 -0.052601
1.13427 5.41827 7.93357 -0.466232 2.022580 0.396444
2.73877 0.33754 9.20875 1.368395 -0.612949 0.365901
5.14317 7.65841 9.20887 -0.735013 0.034560 -0.793949
2.84366 7.00421 7.93764 -0.271998 0.098048 0.735456
5.23031 0.98782 5.35483 0.279611 -0.009219 -0.100852
7.57996 4.70486 1.10913 0.405803 0.654183 0.915978
0.33506 3.02940 1.39680 -0.622842 1.102902 -1.749458
6.84364 2.34404 0.11452 -0.347934 1.511498 0.606534
5.60277 1.20749 2.47900 0.374984 0.484370 2.368288
8.00833 5.14343 3.88617 -0.897146 1.620177 1.022554
9.32394 3.36418 4.01355 -0.689246 0.732138 1.039650
6.95009 3.06838 2.74868 0.340540 0.151464 0.565586
5.20237 0.67664 10.33764 -1.478787 0.839628 -0.886321
7.72045 5.02688 6.48988 0.162739 -0.175475 0.538221
0.40127 3.30407 6.63413 -1.291739 0.196859 -0.417578
6.83458 2.87051 5.34283 -0.859096 -1.607276 0.719399
5.51022 1.03914 7.97301 -1.023012 1.157998 0.189745
7.82757 5.22369 9.24993 0.192689 0.539740 -0.365665
9.29390 3.55583 9.33663 0.206332 -0.114754 0.967168
6.99547 2.91113 8.10767 -0.823395 0.583465 -0.872180
5.39630 5.23423 5.25111 -1.206563 -0.103585 0.859350
7.80482 8.84367 0.82568 1.408640 0.205991 -2.450711
0.96623 7.80661 1.41470 0.425397 0.659881 -0.670139
6.91179 6.84618 10.61056 0.669571 0.454224 0.650229
6.14564 5.90942 2.66687 -0.743002 0.140207 -1.798902
7.50115 0.74185 4.18789 0.282684 0.149874 -0.086408
0.95946 7.86582 4.07407 0.558240 -1.144511 -0.803317
7.99990 7.71711 2.82116 -2.333147 -2.078050 1.554424
5.07895 4.98585 0.15106 1.154301 1.420463 0.063185
7.51212 0.75756 6.64919 0.822785 -0.405492 -0.207246
9.59901 7.72290 6.53396 -0.490711 0.283511 0.117585
7.15781 7.08396 5.31997 0.727373 0.320812 -0.406469
6.09063 5.87563 7.85357 -0.187043 -0.330987 0.350315
7.69210 0.81525 9.27018 -0.347328 -0.139807 0.022453
9.61809 7.75000 9.57588 0.442519 0.337790 0.865734
7.51290 7.81823 8.06049 0.097669 0.163134 1.010690
6.80566 9.15837 0.35547 1.037755 -0.453344 0.362778
1.42914 4.51140 8.09219 0.566070 -1.146221 -0.243660
7.99670 1.12748 2.05970 -0.145345 -0.758603 -0.236903
1.35772 8.52791 7.90190 0.118075 0.826312 0.026396
4.99738 4.47860 2.43181 -0.794634 -0.187116 -0.260949
4.53708 5.17456 8.21961 0.424146 0.150274 -0.023965
7.63126 8.19536 1.55891 0.501121 -0.407104 0.580772
6.68099 9.05753 8.09198 0.415143 -0.564967 -0.377115
-----------------------------------------------------------------------------------
total drift: 0.001976 -0.001195 0.045117
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.5668403082 eV
energy without entropy= -740.5785454446 energy(sigma->0) = -740.57074202
d Force =-0.2303052E+00[-0.112E+02, 0.107E+02] d Energy =-0.1695662E+00-0.607E-01
d Force = 0.7555720E+01[-0.714E+02, 0.865E+02] d Ewald =-0.8902319E+01 0.165E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 53116 2
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 3198 -------------------------------------------
RANDOM_SEED = 569612804 53758 2
--------------------------------------- Ionic step 3199 -------------------------------------------
RANDOM_SEED = 569612804 54400 2
--------------------------------------- Ionic step 3200 -------------------------------------------
RANDOM_SEED = 569612804 55042 2
--------------------------------------- Ionic step 3201 -------------------------------------------
RANDOM_SEED = 569612804 55684 2
--------------------------------------- Ionic step 3202 -------------------------------------------
RANDOM_SEED = 569612804 56326 2
--------------------------------------- Ionic step 3203 -------------------------------------------
RANDOM_SEED = 569612804 56968 2
--------------------------------------- Ionic step 3204 -------------------------------------------
RANDOM_SEED = 569612804 57610 2
--------------------------------------- Ionic step 3205 -------------------------------------------
RANDOM_SEED = 569612804 58252 2
--------------------------------------- Ionic step 3206 -------------------------------------------
RANDOM_SEED = 569612804 58894 2
--------------------------------------- Ionic step 3207 -------------------------------------------
--------------------------------------------
Iteration 3207( 1) number of electron 519.9999667 magnetization
--------------------------------------------
Iteration 3207( 2) number of electron 519.9999667 magnetization
--------------------------------------------
Iteration 3207( 3) number of electron 519.9999667 magnetization
--------------------------------------------
Iteration 3207( 4) number of electron 519.9999903 magnetization
--------------------------------------------
Iteration 3207( 5) number of electron 519.9999902 magnetization
--------------------------------------------
Iteration 3207( 6) number of electron 519.9999901 magnetization
--------------------------------------------
Iteration 3207( 7) number of electron 519.9999902 magnetization
--------------------------------------------
Iteration 3207( 8) number of electron 519.9999902 magnetization
--------------------------------------------
Iteration 3207( 9) number of electron 519.9999902 magnetization
--------------------------------------------
Iteration 3207( 10) number of electron 519.9999902 magnetization
--------------------------------------------
Iteration 3207( 11) number of electron 519.9999902 magnetization
--------------------------------------------
Iteration 3207( 12) number of electron 519.9999902 magnetization
--------------------------------------------
Iteration 3207( 13) number of electron 519.9999902 magnetization
--------------------------------------------
Iteration 3207( 14) number of electron 519.9999902 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -7.1161299 -11.1512412 -10.5759036 12.0175228 -3.6729931 -6.0243218
in kB -13.1868516 -20.6642885 -19.5981344 22.2695890 -6.8063984 -11.1636294
external PRESSURE = -17.8164248 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.74 kB
total pressure = -11.07 kB
Total+kin. -7.077 -13.429 -12.709 21.312 -6.881 -10.886
energy-cutoff : 400.00
volume of cell : 864.60
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.88093 3.99329 10.65527 0.143657 0.633443 0.234499
1.60395 1.74326 1.25672 -0.551797 -0.195341 1.902180
3.75494 3.87156 2.65601 -1.379653 -0.267331 0.038858
1.56361 1.93439 4.00127 0.496304 -1.371379 -0.320030
4.11852 4.19126 5.28607 -1.321358 -1.665563 1.477746
1.56646 1.94484 6.63155 0.582380 -0.458099 0.810717
3.85350 3.91320 8.05883 0.374531 -0.250937 -1.537285
1.74554 1.82097 9.25414 -0.851494 0.384733 -0.188868
4.62468 8.73502 10.60790 0.029922 -0.387421 -0.445980
2.02441 6.29848 1.41011 -1.240077 -0.524514 -2.432679
4.21127 8.29056 2.71376 0.084003 0.358495 -0.076036
2.00213 6.23047 3.94872 -0.934119 -0.286872 -0.256265
4.80725 8.87312 5.32902 0.686987 0.258085 0.817496
1.96998 6.26284 6.48663 -0.512810 -0.160566 0.716451
4.02526 8.17665 7.90521 0.556310 0.466437 0.376693
1.91885 6.29952 9.42255 0.053035 -0.209459 0.678949
8.85318 4.60190 10.66978 0.294625 -0.387577 -0.614789
5.99455 2.44922 1.59697 -0.590460 -0.681530 0.923120
8.32177 4.12274 2.60911 0.384408 -0.543959 1.154047
6.07093 1.97559 4.10573 1.208101 -0.211611 -0.070545
8.80286 4.59775 5.27559 -1.056360 -0.536901 1.796687
6.16204 2.05619 6.67774 -1.690784 -0.887197 1.304047
8.24578 4.04931 8.01346 -0.949953 -0.674602 -0.697116
6.17563 1.87911 9.42942 -1.090088 0.660269 -1.341859
9.34062 9.02280 10.76058 1.672573 0.127474 -0.268984
5.94345 6.07224 1.05022 2.037274 1.613849 0.859302
9.17315 8.88286 2.87183 -0.043199 1.147189 0.647354
6.98135 6.80748 3.77426 -0.599022 0.423511 0.668116
9.33113 9.11965 5.53091 -0.614948 -1.034098 -1.605396
6.16064 6.16942 6.28793 0.127790 -0.290110 0.538077
9.00043 8.75874 8.08161 0.005428 -1.318677 0.380881
6.73376 6.74602 9.09626 0.112822 -0.602073 -0.218831
0.70618 0.93490 5.39328 1.329840 1.517918 -0.492367
2.90910 4.74473 1.28146 0.978672 -1.103776 0.256338
4.39453 2.78756 1.19403 0.934590 1.458756 0.274275
2.42783 2.60407 10.59172 0.256269 -0.239841 0.611244
0.97631 0.92524 2.75874 -0.560097 1.094561 -1.600676
3.13922 4.80992 4.00142 -0.939887 0.090526 -0.978121
4.64209 3.10438 3.99942 0.699866 -0.240049 1.100368
2.55116 2.61683 2.70637 -1.640112 -0.245688 -0.307201
0.76433 0.96767 10.62297 -0.543508 -0.228805 -0.235460
3.11963 4.90036 6.55751 -0.795224 -0.879630 0.473487
4.71976 3.16717 6.69040 0.064882 -0.047653 -0.930036
2.42754 2.55676 5.35371 -0.574033 0.225768 -1.595079
0.83637 1.39458 7.97685 -0.523268 -1.096499 -0.074199
2.98628 4.80714 9.44803 -0.583209 0.117366 -0.354541
4.57397 2.96019 9.35535 1.336272 0.600062 1.351085
2.58750 2.77918 7.94367 -0.952561 -0.306686 0.406010
0.98922 5.38506 5.21581 0.638572 0.442864 0.061734
2.93359 0.42588 1.26077 -0.057807 -0.264929 -0.117636
5.10164 7.64520 1.24028 -0.447966 -0.155613 -0.109187
2.77767 7.03773 10.70108 0.645785 -0.120741 -0.821976
1.10330 5.57541 2.61422 0.483556 0.719323 1.080177
2.93094 0.28893 4.01259 -1.168902 0.711132 -1.128511
5.48012 7.92675 3.83107 -0.186394 -0.418213 0.186639
3.01932 7.03733 2.61135 0.537928 0.534017 1.160653
0.91156 5.52640 10.68054 0.195226 -0.711283 0.202440
2.97788 0.45425 6.69272 -0.910628 0.739056 -0.762832
4.97681 7.62841 6.48239 0.790140 -0.703102 0.376678
2.78829 6.91706 5.20806 0.534335 0.819526 1.118666
1.14825 5.55462 7.96763 -0.108701 -2.654121 -0.512917
2.77552 0.30021 9.24685 -0.738286 1.208196 -0.396350
5.03660 7.60215 9.22971 0.728136 0.162027 0.278411
2.78210 7.03625 7.93640 1.102528 0.735670 0.408468
5.21966 1.04566 5.26651 -0.649247 -1.222982 1.247001
7.64071 4.75102 1.19478 -0.178333 1.556121 -0.440703
0.28740 3.03957 1.23683 0.973843 0.271499 0.925496
6.77765 2.46937 0.21861 -0.131160 -0.451573 -2.295848
5.61955 1.25499 2.64099 -0.990995 -0.426437 -0.759690
7.88621 5.26469 3.99715 0.520736 -1.097116 -1.129779
9.22132 3.43262 4.07372 0.901579 -0.024315 -0.445893
7.05327 3.01663 2.81829 -0.909985 0.849230 -0.477081
5.19094 0.67559 10.18066 -0.478138 -0.319516 2.202145
7.67102 4.94510 6.53307 -0.378394 0.818888 -0.026429
9.31911 3.57151 6.70673 1.155484 -0.546819 0.045847
6.78398 2.82702 5.42553 0.666998 0.339263 -2.195565
5.42469 1.05891 7.91753 1.260765 -0.229414 0.072837
7.82017 5.15218 9.22634 -0.151769 0.940617 0.794763
9.35641 3.55662 9.40384 -0.415771 0.080802 -0.031353
6.91546 2.87169 8.09752 1.051883 1.145757 0.125612
5.19811 5.35023 5.25468 2.960770 1.587504 0.486799
7.79324 8.79597 0.79086 -1.074565 0.380639 -0.030560
0.88987 7.80856 1.32850 0.640362 -0.199117 0.957321
7.07334 6.92176 10.69537 -1.323174 -1.345215 -0.656566
6.18746 5.93911 2.63236 -0.461748 0.687265 -0.367548
7.43290 0.78978 4.10636 2.319629 -1.048159 1.982866
0.96175 7.84976 4.03998 0.377928 0.163702 0.535741
8.08130 7.62990 2.97901 -1.577078 0.001205 -1.647498
5.15692 5.08368 0.16497 -1.716565 -2.069065 -1.653007
7.55777 0.78538 6.67739 -0.347263 0.069735 0.131589
9.55458 7.74332 6.61054 -0.126559 -0.342363 -2.200138
7.13367 7.14244 5.42838 0.207657 -0.147306 -1.484187
6.06255 5.96474 7.86507 -0.162676 -0.170306 -0.171563
7.66882 0.82655 9.26296 -0.467760 0.915563 1.295370
9.59002 7.79895 9.64503 0.800554 -0.057297 -0.446463
7.48986 7.87192 8.16134 0.553606 0.771957 0.688214
6.81790 9.16839 0.31429 0.321526 -0.625028 0.021095
1.48916 4.57465 7.93812 -0.623797 1.424812 0.260402
7.95679 1.06250 1.94701 0.447676 -0.075180 0.105279
1.37534 8.40676 7.81615 0.185338 1.856896 0.901127
4.89738 4.65219 2.42692 0.487593 0.166895 -0.109939
4.71238 4.97784 8.18201 0.495011 0.327887 0.136366
7.64579 8.00626 1.39019 0.403623 0.491080 0.191756
6.71503 9.04183 8.14688 -0.497468 0.651864 -0.725034
-----------------------------------------------------------------------------------
total drift: 0.020155 -0.010218 -0.007083
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.1230293213 eV
energy without entropy= -741.1348613230 energy(sigma->0) = -741.12697332
d Force = 0.3509185E+00[-0.105E+02, 0.112E+02] d Energy = 0.5561890E+00-0.205E+00
d Force =-0.1649708E+02[-0.111E+03, 0.776E+02] d Ewald =-0.2658074E+02 0.101E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 59536 2
maximum distance moved by ions : 0.91E-02
--------------------------------------- Ionic step 3208 -------------------------------------------
RANDOM_SEED = 569612804 60178 2
--------------------------------------- Ionic step 3209 -------------------------------------------
RANDOM_SEED = 569612804 60820 2
--------------------------------------- Ionic step 3210 -------------------------------------------
RANDOM_SEED = 569612804 61462 2
--------------------------------------- Ionic step 3211 -------------------------------------------
RANDOM_SEED = 569612804 62104 2
--------------------------------------- Ionic step 3212 -------------------------------------------
RANDOM_SEED = 569612804 62746 2
--------------------------------------- Ionic step 3213 -------------------------------------------
RANDOM_SEED = 569612804 63388 2
--------------------------------------- Ionic step 3214 -------------------------------------------
RANDOM_SEED = 569612804 64030 2
--------------------------------------- Ionic step 3215 -------------------------------------------
RANDOM_SEED = 569612804 64672 2
--------------------------------------- Ionic step 3216 -------------------------------------------
RANDOM_SEED = 569612804 65314 2
--------------------------------------- Ionic step 3217 -------------------------------------------
--------------------------------------------
Iteration 3217( 1) number of electron 519.9999902 magnetization
--------------------------------------------
Iteration 3217( 2) number of electron 519.9999902 magnetization
--------------------------------------------
Iteration 3217( 3) number of electron 519.9999902 magnetization
--------------------------------------------
Iteration 3217( 4) number of electron 519.9999898 magnetization
--------------------------------------------
Iteration 3217( 5) number of electron 519.9999901 magnetization
--------------------------------------------
Iteration 3217( 6) number of electron 519.9999903 magnetization
--------------------------------------------
Iteration 3217( 7) number of electron 519.9999903 magnetization
--------------------------------------------
Iteration 3217( 8) number of electron 519.9999903 magnetization
--------------------------------------------
Iteration 3217( 9) number of electron 519.9999903 magnetization
--------------------------------------------
Iteration 3217( 10) number of electron 519.9999903 magnetization
--------------------------------------------
Iteration 3217( 11) number of electron 519.9999903 magnetization
--------------------------------------------
Iteration 3217( 12) number of electron 519.9999903 magnetization
--------------------------------------------
Iteration 3217( 13) number of electron 519.9999903 magnetization
--------------------------------------------
Iteration 3217( 14) number of electron 519.9999903 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -17.1094534 -15.0208713 -10.2338537 2.5173604 -9.5394625 -5.0264092
in kB -31.7118360 -27.8407145 -18.9681274 4.6658487 -17.6810950 -9.3162920
external PRESSURE = -26.1735593 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.56 kB
total pressure = -19.61 kB
Total+kin. -24.682 -21.452 -12.699 4.444 -17.608 -8.856
energy-cutoff : 400.00
volume of cell : 864.42
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.90276 4.02915 10.64300 0.094035 0.294540 1.062349
1.58372 1.78375 1.33417 -0.018742 -0.061439 -0.905680
3.74301 3.82475 2.67415 -1.182410 0.404395 0.187387
1.63353 1.87747 4.03828 -2.053498 -1.666954 -1.785541
4.12769 4.11011 5.35282 -0.795124 1.441136 -2.145241
1.59774 1.95372 6.66417 0.339082 -0.739436 -0.217359
3.87563 3.95157 7.96933 -1.559493 -0.653632 1.179215
1.64392 1.79659 9.22360 -0.336305 0.344356 1.551063
4.53945 8.77969 10.66778 0.802198 -0.111766 -2.621726
2.01467 6.36089 1.38554 0.028281 -1.102565 0.511915
4.20617 8.34017 2.69180 0.095315 -1.564736 0.428911
2.02143 6.18087 3.99089 0.550585 0.788074 -0.430165
4.79471 8.89629 5.32692 -0.970417 -0.260286 -0.131554
1.96143 6.27868 6.53558 0.055030 -0.173542 -0.130900
4.02589 8.20843 7.88638 0.358901 1.015844 1.783524
1.86471 6.25150 9.46885 1.534482 0.136799 -0.224632
8.91078 4.57172 10.68110 -1.996413 0.459548 0.326717
5.98499 2.39960 1.61781 0.078010 -0.475101 -2.210172
8.32936 4.16587 2.66391 0.429771 0.393232 -0.164542
6.15978 1.93993 4.09710 -0.665547 -0.479218 0.289210
8.72483 4.62672 5.35495 1.296712 -0.996930 -0.086292
6.16541 2.04646 6.70440 0.433985 0.113359 -1.352289
8.23374 3.93358 8.06279 -1.071566 1.437758 -0.191264
6.01240 1.93713 9.45656 0.396035 -1.555129 0.733290
9.37943 9.05520 10.83403 0.080284 -0.469785 -0.257827
5.95441 6.11739 1.06886 -0.425615 -2.059397 -0.511463
9.17226 8.92845 2.96371 1.164845 -2.441415 -0.545522
6.90759 6.83910 3.84398 1.141469 0.536084 -2.044651
9.39703 9.09758 5.52085 0.864628 0.043397 1.237518
6.15177 6.19062 6.30540 1.863887 0.694412 0.440206
8.95573 8.67840 8.14712 2.297234 1.999967 -0.197132
6.74468 6.78577 9.06859 -1.364486 -1.435209 -0.458629
0.83319 0.97086 5.37980 -1.568747 -1.184041 -0.818741
2.96894 4.71258 1.31921 -0.270354 -0.104211 -0.307861
4.44966 2.86845 1.27676 -0.557691 0.173632 0.056772
2.44348 2.50789 10.57442 -0.529097 0.705979 1.509843
0.91557 0.99437 2.67842 -1.307905 -0.053334 0.708893
3.15477 4.82629 3.97586 0.010070 -0.797270 0.575448
4.63138 3.01031 4.11244 0.413481 0.092931 -0.569070
2.45667 2.60523 2.71564 0.642208 0.626751 -0.645571
0.74051 0.91546 10.59555 -0.147627 0.586782 0.661409
3.07150 4.80284 6.56684 0.528954 0.061932 0.911486
4.67521 3.16251 6.65208 1.012559 -1.179896 0.158689
2.35514 2.61541 5.28617 1.440538 1.124166 1.493390
0.77728 1.32744 7.93484 0.133824 -0.204366 0.091590
2.97608 4.82103 9.45179 -0.431538 -0.456709 -0.818301
4.60138 2.89558 9.44133 -0.549051 1.930517 -0.986040
2.45172 2.79856 8.00576 1.528560 1.182623 -0.840699
1.10459 5.27358 5.21389 -1.273069 0.795609 1.066083
2.84934 0.38625 1.30335 0.244949 0.702288 -0.771040
5.11803 7.69064 1.20369 -0.669077 -0.764313 1.176886
2.82550 7.02994 10.67137 -0.096713 -0.300110 -0.370290
1.11340 5.65531 2.64507 0.623853 -0.340209 0.266508
2.83964 0.27686 3.96531 0.893274 0.687040 0.107702
5.52722 7.93809 3.77377 -2.081267 0.999476 1.494991
3.04099 7.09738 2.67734 0.588074 -0.491688 0.156305
0.86040 5.54305 10.70808 1.603670 -0.347970 -0.155100
2.93655 0.55284 6.65463 0.196228 -0.890009 -0.285463
4.97148 7.66191 6.49824 0.897742 -0.352706 0.135328
2.90176 6.95045 5.28945 -2.055645 -0.762084 0.337097
1.16547 5.47544 7.98329 -0.132539 -0.889363 -0.448838
2.77624 0.46944 9.21626 0.191167 -1.801346 -0.228757
5.06695 7.64255 9.23034 -1.175149 0.903736 -0.906395
2.75043 7.09697 7.97871 0.762305 -0.079034 -0.519503
5.17712 0.99435 5.27371 1.775082 0.300270 0.234552
7.69603 4.94353 1.20354 0.750724 -0.765669 0.426327
0.34041 3.11430 1.24981 0.268211 -0.116052 0.404669
6.67764 2.55519 0.15805 -0.169455 -0.070836 0.308238
5.65604 1.16260 2.63518 -0.086568 0.635315 0.449657
7.89719 5.25608 3.98558 0.179205 -0.021468 0.006571
9.22650 3.43200 4.13656 -0.092590 0.456081 -0.891497
7.03863 3.06313 2.69264 -0.318229 -0.141501 1.690574
5.11764 0.62775 10.20174 0.466288 0.710889 1.255642
7.62175 5.03865 6.55172 0.882411 -0.515058 -0.043657
9.27191 3.49337 6.78422 -0.075123 1.493452 -1.072270
6.82846 2.82111 5.38136 -0.339593 -0.556507 -0.492826
5.37720 1.07047 7.81510 0.572399 0.522386 1.261107
7.93114 5.16573 9.22288 -0.714300 0.811308 -0.243772
9.26273 3.47765 9.39659 1.153063 -0.665393 1.470376
6.85207 2.96200 8.06604 -0.027005 -0.580572 0.217717
5.29532 5.36561 5.22486 -0.140840 -0.736907 0.667554
7.76832 8.73529 0.80978 0.029503 -0.374347 -0.687561
1.06067 7.80625 1.44722 -1.995000 1.398447 -1.362833
6.95603 6.82635 10.61022 0.786811 0.814926 0.976175
6.18104 5.94304 2.67225 -1.097895 0.552817 -1.354537
7.61080 0.71996 4.17220 -1.525423 1.972518 0.475848
0.93880 7.77341 4.02101 1.318148 -0.244362 1.851541
7.96804 7.68393 2.86087 -1.002670 -0.028239 0.482245
5.16994 5.15208 10.70250 0.963054 0.713652 1.723289
7.55186 0.78899 6.66101 -0.308270 0.093002 0.384312
9.50347 7.74927 6.56031 1.101581 -1.237370 -0.158027
7.22318 7.21749 5.43836 -1.700200 -1.149471 -0.274016
6.04766 5.96124 7.89458 -0.011115 0.458522 -0.872539
7.59804 0.92810 9.45608 0.413995 -0.901732 -2.099853
9.66343 7.81919 9.61508 -0.570082 0.823755 1.173154
7.49283 7.96646 8.27878 -0.075589 -0.441379 -0.456452
7.01327 8.88092 10.87215 -0.221972 0.679907 -0.136232
1.42889 4.49058 8.01379 -0.121896 1.003535 -0.094392
7.93723 0.90234 1.94668 -0.339514 1.773420 -1.145099
1.36413 8.59526 7.84785 -1.483504 0.040892 0.135914
4.88910 4.58809 2.59863 1.182243 0.668519 -0.361378
4.84488 4.93242 8.24668 -0.277386 -0.436357 -0.007300
7.52175 8.12539 1.61856 1.018766 0.010498 0.631135
6.71979 9.17129 7.97297 -0.510160 -0.382786 0.216070
-----------------------------------------------------------------------------------
total drift: -0.011759 -0.000731 0.043897
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.0830859918 eV
energy without entropy= -741.0948417614 energy(sigma->0) = -741.08700458
d Force = 0.3589874E-01[-0.981E+01, 0.988E+01] d Energy =-0.3994333E-01 0.758E-01
d Force = 0.2888331E+02[-0.355E+02, 0.933E+02] d Ewald = 0.2858028E+02 0.303E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 65956 2
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 3218 -------------------------------------------
RANDOM_SEED = 569612804 66598 2
--------------------------------------- Ionic step 3219 -------------------------------------------
RANDOM_SEED = 569612804 67240 2
--------------------------------------- Ionic step 3220 -------------------------------------------
RANDOM_SEED = 569612804 67882 2
--------------------------------------- Ionic step 3221 -------------------------------------------
RANDOM_SEED = 569612804 68524 2
--------------------------------------- Ionic step 3222 -------------------------------------------
RANDOM_SEED = 569612804 69166 2
--------------------------------------- Ionic step 3223 -------------------------------------------
RANDOM_SEED = 569612804 69808 2
--------------------------------------- Ionic step 3224 -------------------------------------------
RANDOM_SEED = 569612804 70450 2
--------------------------------------- Ionic step 3225 -------------------------------------------
RANDOM_SEED = 569612804 71092 2
--------------------------------------- Ionic step 3226 -------------------------------------------
RANDOM_SEED = 569612804 71734 2
--------------------------------------- Ionic step 3227 -------------------------------------------
RANDOM_SEED = 569612804 72376 2
--------------------------------------- Ionic step 3228 -------------------------------------------
RANDOM_SEED = 569612804 73018 2
--------------------------------------- Ionic step 3229 -------------------------------------------
--------------------------------------------
Iteration 3229( 1) number of electron 519.9999903 magnetization
--------------------------------------------
Iteration 3229( 2) number of electron 519.9999903 magnetization
--------------------------------------------
Iteration 3229( 3) number of electron 519.9999903 magnetization
--------------------------------------------
Iteration 3229( 4) number of electron 520.0000040 magnetization
--------------------------------------------
Iteration 3229( 5) number of electron 520.0000041 magnetization
--------------------------------------------
Iteration 3229( 6) number of electron 520.0000041 magnetization
--------------------------------------------
Iteration 3229( 7) number of electron 520.0000040 magnetization
--------------------------------------------
Iteration 3229( 8) number of electron 520.0000040 magnetization
--------------------------------------------
Iteration 3229( 9) number of electron 520.0000040 magnetization
--------------------------------------------
Iteration 3229( 10) number of electron 520.0000040 magnetization
--------------------------------------------
Iteration 3229( 11) number of electron 520.0000040 magnetization
--------------------------------------------
Iteration 3229( 12) number of electron 520.0000040 magnetization
--------------------------------------------
Iteration 3229( 13) number of electron 520.0000040 magnetization
--------------------------------------------
Iteration 3229( 14) number of electron 520.0000040 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -3.4718066 -7.3707533 -1.7875658 -0.1340031 -10.4435353 -3.5860621
in kB -6.4478530 -13.6889924 -3.3198743 -0.2488711 -19.3957755 -6.6600488
external PRESSURE = -7.8189066 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.57 kB
total pressure = -1.25 kB
Total+kin. 1.365 -7.152 2.044 0.451 -20.539 -6.957
energy-cutoff : 400.00
volume of cell : 862.68
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.93832 4.05984 10.70180 -1.493660 -0.495572 -0.212957
1.51658 1.81991 1.34460 0.583004 0.048976 -0.341742
3.66701 3.81645 2.68476 -0.674581 0.461240 0.239818
1.54529 1.77835 3.98203 0.306451 -0.003212 0.777430
4.09878 4.17634 5.40068 0.322518 -0.260418 -0.546769
1.70420 1.89357 6.59759 -0.056218 -0.746091 1.611357
3.83595 3.87330 8.05353 -0.861807 -0.361233 -1.571321
1.57981 1.80126 9.29837 0.832106 1.792668 1.288235
4.54647 8.73624 10.62123 -0.598638 0.194677 -0.336300
1.94510 6.38936 1.40775 1.072938 -1.955587 -0.380559
4.23592 8.31041 2.62119 -1.883726 -0.381015 1.188921
2.09479 6.22171 4.04364 -1.562979 -0.047247 -1.089052
4.75872 8.86678 5.28782 0.058231 -0.197111 1.295092
1.94807 6.19443 6.56064 -0.868802 0.152239 0.693327
3.95888 8.29717 7.97203 0.873730 -0.032152 -2.137882
1.92902 6.29390 9.47033 0.307039 -0.436308 0.576349
8.85814 4.56575 10.69349 0.331280 1.634471 0.332209
6.04201 2.33413 1.55855 -0.470062 0.474965 -1.002752
8.40549 4.19465 2.68512 -2.026432 -0.209477 2.056602
6.03712 1.95203 4.12653 0.638568 -0.197326 -0.524016
8.80667 4.53610 5.41958 -0.152985 1.458827 -1.690769
6.15342 2.01917 6.66044 -0.337107 -0.101565 0.204455
8.13432 4.00185 8.00128 0.648344 0.599687 -0.037857
5.91351 1.88051 9.43172 1.208040 0.116520 -0.202231
9.35656 9.13745 10.86636 -0.455781 -1.169947 -1.251188
5.97759 5.98028 1.07123 0.561598 -0.147361 -1.480211
9.16272 8.90151 3.01211 1.148920 1.325778 0.880460
6.88485 6.76491 3.72643 0.369951 0.359442 0.524129
9.40823 9.08468 5.62072 -0.877351 -0.141685 -0.854184
6.29390 6.21329 6.28751 -1.463102 -0.513159 0.578582
8.89331 8.74013 8.16296 -0.254244 -0.463906 0.846620
6.59060 6.76484 9.08596 -0.287308 -0.725105 0.120476
0.80833 0.88638 5.32747 -0.297057 0.242059 0.679240
2.93754 4.66159 1.26753 0.150713 0.134630 1.328821
4.50357 2.86679 1.15699 -0.290347 -0.727190 1.736227
2.42831 2.55599 10.66030 -0.756786 -0.714665 -0.607410
0.66902 1.07133 2.68223 1.533567 -0.621105 -0.046902
3.08415 4.82422 4.07123 1.445243 -1.582853 -0.289818
4.59551 3.01907 4.14614 -0.073068 0.192277 -1.040472
2.36103 2.61828 2.72064 1.133922 0.237160 -0.780756
0.66593 0.98205 10.64655 0.362406 0.666501 0.590719
3.13611 4.89333 6.66418 -0.450483 -1.021432 -0.513132
4.70660 3.06349 6.66746 -0.455982 0.568536 -0.294365
2.37364 2.61005 5.26795 -0.479548 0.006749 -0.471610
0.89232 1.32858 7.95093 -0.935993 -0.674007 -2.143924
2.94115 4.80843 9.51390 0.284121 -0.250019 -1.710442
4.65023 3.09232 9.31405 0.158188 -1.756897 2.156069
2.57344 2.77821 7.87990 -0.873905 0.159748 1.393122
1.02432 5.31674 5.30885 -0.174034 -0.417838 -0.073562
2.82091 0.42298 1.26606 -0.012484 -0.122895 0.187629
4.98687 7.62902 1.20846 1.318404 -0.977320 0.283035
2.88408 7.04545 10.73233 -0.580114 -0.398375 -0.587751
1.21679 5.58514 2.67832 -0.886814 0.505182 0.580529
2.88032 0.42322 3.92006 -0.938956 0.519575 -0.403222
5.31524 7.95334 3.88093 1.073888 -1.472546 -0.922562
3.06608 7.01217 2.75114 0.441237 1.062544 -0.727111
0.95450 5.48103 10.73893 -0.188839 -0.081611 -0.398179
2.94720 0.52428 6.60298 -1.230842 0.938895 0.190325
5.01199 7.75326 6.56983 0.627682 -0.874722 -0.361631
2.76856 6.94213 5.36045 1.294643 0.557980 0.213263
1.09935 5.44243 7.98101 1.106224 -0.521300 0.496264
2.71642 0.41963 9.21849 0.186022 -0.353805 0.451598
4.97447 7.70107 9.23164 0.914618 -0.510034 0.567881
2.73839 7.13836 7.90164 0.058598 -0.448044 1.627246
5.30892 0.84692 5.26878 0.038570 1.207257 0.495843
7.71315 4.90666 1.27675 -0.950673 1.031559 -0.795910
0.42212 3.27229 1.37143 0.984804 -2.264642 -1.321664
6.72245 2.65885 10.75124 0.275313 -0.984525 0.109415
5.67450 1.16653 2.65779 -1.015597 0.120808 -0.358159
7.91116 5.30296 4.04267 0.212800 -0.582218 -1.886231
9.14607 3.41732 4.13348 0.862832 0.490896 -0.153230
6.98395 3.09423 2.67607 0.628971 0.507628 1.208957
5.11537 0.66382 10.34647 -0.813855 0.725641 0.260164
7.64631 5.06121 6.55771 0.463414 -0.013561 0.453779
9.25677 3.55148 6.71696 0.550671 -0.752418 1.311588
6.78250 2.83425 5.33918 0.118612 -0.715707 0.422547
5.36771 1.04670 7.90335 0.830569 0.253360 1.102326
7.92092 5.10244 9.25157 -1.001984 0.849762 -0.155982
9.29031 3.40520 9.52394 0.138749 0.604576 -0.390708
6.87740 2.96883 8.00820 -0.642463 -1.137866 0.147444
5.31400 5.30946 5.36492 0.154048 0.059797 -0.412135
7.79356 8.71289 0.78639 2.150072 -0.463403 0.725540
1.05513 7.87730 1.45415 -1.513097 0.008821 0.329241
7.01153 6.75854 10.64615 -0.959418 1.011737 -0.342995
6.03253 5.89843 2.65454 0.080902 1.158832 0.533214
7.60922 0.77508 4.24243 0.219111 -0.303101 0.123242
0.94981 7.65647 4.16536 -0.816801 1.632788 -2.180039
7.86161 7.79328 2.86840 -0.130139 -1.116973 0.456936
5.20074 5.10025 10.75989 1.166817 1.323247 0.410830
7.53439 0.75581 6.77329 -0.335521 1.289034 -1.768724
9.48718 7.73198 6.60460 0.439014 -0.380180 0.933187
7.09048 7.18678 5.27923 0.604861 0.435737 0.552994
5.95251 6.01746 7.83144 0.531105 -0.574131 1.295732
7.51712 0.84564 9.30900 0.457642 0.371125 0.783910
9.70364 7.87897 9.78520 -0.386547 0.256325 -0.473555
7.39848 7.88809 8.23978 1.285666 0.399702 0.201122
6.95491 8.88834 0.33537 -1.504559 0.383968 -0.951883
1.50207 4.50239 8.05427 -0.590660 1.020161 -0.079711
7.91434 1.03751 1.96545 -0.236292 -0.482506 -0.030510
1.24057 8.56028 7.98853 0.348378 0.431552 -0.191493
4.83762 4.55810 2.47551 0.355010 0.151160 0.382349
4.69066 4.87825 8.15325 1.485075 1.669860 0.210872
7.77825 8.17223 1.76157 -1.234841 -0.296948 -0.735653
6.68604 9.05758 8.20271 -0.647914 0.375266 -0.866404
-----------------------------------------------------------------------------------
total drift: 0.004802 0.001609 0.019638
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.6958731376 eV
energy without entropy= -741.7094386438 energy(sigma->0) = -741.70039497
d Force = 0.5131369E+00[-0.104E+02, 0.115E+02] d Energy = 0.6127871E+00-0.997E-01
d Force =-0.4359444E+02[-0.108E+03, 0.207E+02] d Ewald =-0.2823783E+02-0.154E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 73660 2
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 3230 -------------------------------------------
RANDOM_SEED = 569612804 74302 2
--------------------------------------- Ionic step 3231 -------------------------------------------
RANDOM_SEED = 569612804 74944 2
--------------------------------------- Ionic step 3232 -------------------------------------------
RANDOM_SEED = 569612804 75586 2
--------------------------------------- Ionic step 3233 -------------------------------------------
RANDOM_SEED = 569612804 76228 2
--------------------------------------- Ionic step 3234 -------------------------------------------
RANDOM_SEED = 569612804 76870 2
--------------------------------------- Ionic step 3235 -------------------------------------------
RANDOM_SEED = 569612804 77512 2
--------------------------------------- Ionic step 3236 -------------------------------------------
RANDOM_SEED = 569612804 78154 2
--------------------------------------- Ionic step 3237 -------------------------------------------
RANDOM_SEED = 569612804 78796 2
--------------------------------------- Ionic step 3238 -------------------------------------------
RANDOM_SEED = 569612804 79438 2
--------------------------------------- Ionic step 3239 -------------------------------------------
--------------------------------------------
Iteration 3239( 1) number of electron 520.0000040 magnetization
--------------------------------------------
Iteration 3239( 2) number of electron 520.0000040 magnetization
--------------------------------------------
Iteration 3239( 3) number of electron 520.0000040 magnetization
--------------------------------------------
Iteration 3239( 4) number of electron 520.0000067 magnetization
--------------------------------------------
Iteration 3239( 5) number of electron 520.0000071 magnetization
--------------------------------------------
Iteration 3239( 6) number of electron 520.0000073 magnetization
--------------------------------------------
Iteration 3239( 7) number of electron 520.0000072 magnetization
--------------------------------------------
Iteration 3239( 8) number of electron 520.0000072 magnetization
--------------------------------------------
Iteration 3239( 9) number of electron 520.0000072 magnetization
--------------------------------------------
Iteration 3239( 10) number of electron 520.0000072 magnetization
--------------------------------------------
Iteration 3239( 11) number of electron 520.0000072 magnetization
--------------------------------------------
Iteration 3239( 12) number of electron 520.0000072 magnetization
--------------------------------------------
Iteration 3239( 13) number of electron 520.0000072 magnetization
--------------------------------------------
Iteration 3239( 14) number of electron 520.0000072 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -7.2631193 -2.2693173 -0.4377934 -5.6946324 -7.5784647 -3.4449725
in kB -13.5004671 -4.2181386 -0.8137573 -10.5850111 -14.0866218 -6.4034110
external PRESSURE = -6.1774543 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.72 kB
total pressure = 0.54 kB
Total+kin. -7.025 2.922 5.736 -11.003 -13.082 -6.203
energy-cutoff : 400.00
volume of cell : 861.96
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.83250 4.03494 10.64880 1.174491 -0.437654 0.135492
1.48348 1.74010 1.33200 0.886069 0.147161 0.499853
3.70163 3.76974 2.66055 0.846664 0.860267 0.689976
1.55941 1.76510 4.01816 -0.075911 -0.557795 -1.099137
4.12332 4.14646 5.40253 -0.364690 -0.821979 -0.536976
1.69558 1.89882 6.62814 -0.940218 -0.273340 0.941775
3.89112 3.88825 7.98690 -1.470770 -1.339218 0.274039
1.64001 1.86069 9.32814 -0.586479 -0.247303 -1.582605
4.50418 8.70826 10.62392 1.152215 0.598904 0.894373
2.02443 6.30178 1.44087 0.721291 0.221458 -0.833290
4.20689 8.26222 2.64354 -0.725671 0.446808 -0.052115
2.02673 6.19646 4.04479 0.759568 0.459439 -0.240483
4.76017 8.87652 5.28370 0.352677 0.479615 -1.273250
1.88118 6.17487 6.57190 2.270061 0.981198 0.520244
3.98094 8.33506 7.79053 0.339761 -1.176549 3.071925
1.98753 6.31155 9.51134 -0.506253 0.449395 -1.854754
8.83817 4.67663 10.62513 0.144579 -0.960310 0.583649
5.98475 2.35691 1.57524 -0.400875 -0.447377 -1.527625
8.25648 4.16182 2.75351 1.780016 -1.122114 -2.297813
5.97956 1.98158 4.09465 1.241293 -0.816703 0.760426
8.84951 4.54686 5.41410 -0.074638 -0.658555 -1.693809
6.15375 2.04407 6.61124 -0.084172 -1.508731 1.671211
8.19484 4.05534 8.00997 -1.030866 -1.359331 0.637401
5.98000 1.91996 9.39188 0.361834 -1.118097 0.981977
9.30087 9.04840 10.85070 1.975467 0.711204 -1.578369
6.07165 5.89771 0.98039 -0.534620 0.156169 1.320528
9.16719 8.90344 2.97263 0.084359 1.201612 0.626179
6.90494 6.78931 3.67197 -1.956480 -0.775042 1.751029
9.29963 9.01403 5.60373 1.353289 1.353158 0.075867
6.27430 6.21564 6.32886 -0.629365 -0.360290 -0.373939
8.88592 8.73881 8.22843 1.473490 0.856916 -0.496514
6.48692 6.81111 9.12983 2.098043 0.740892 -1.686444
0.73753 0.96109 5.36590 -0.217470 -1.050359 -0.002936
2.95523 4.73611 1.29120 0.284281 -0.235587 0.399718
4.41642 2.77926 1.20385 -0.608779 1.438890 0.156248
2.38935 2.53256 10.66071 0.570524 0.990597 0.123034
0.77708 0.93648 2.66988 -0.341366 0.235863 0.824181
3.14693 4.73211 4.15046 -0.849442 0.841616 -2.347058
4.62054 3.01337 4.06495 -0.195297 0.491535 0.562112
2.42026 2.64842 2.69339 -1.014238 -1.188070 -0.054824
0.57238 0.92747 0.05225 -0.424876 -0.691339 -0.941941
3.10380 4.79690 6.72707 0.114235 0.212528 -1.694633
4.67575 2.99644 6.63029 -0.575773 0.849698 -0.203112
2.38873 2.55934 5.23765 -0.026365 0.628759 1.190850
0.86305 1.34384 7.97007 1.156281 0.726353 -0.624238
2.92279 4.86307 9.35290 2.669490 -1.683706 0.822932
4.64886 3.01919 9.37848 -1.346911 0.056857 0.435549
2.58182 2.76189 7.96107 -0.103853 -0.148610 0.545414
1.03835 5.28985 5.31976 -0.057141 0.136021 -0.766748
2.81247 0.37355 1.29994 -0.588430 0.498809 -0.495395
4.98463 7.60217 1.27295 0.488056 0.059800 -1.745517
2.87255 7.03808 10.72638 -0.036460 -0.000800 0.433579
1.16623 5.67377 2.67685 -0.277640 -1.208175 1.190567
2.83726 0.44432 3.88119 1.329074 -1.094819 1.292877
5.35063 7.89202 3.83911 -0.142982 0.735906 1.274656
3.04637 7.05100 2.81328 -0.528087 -0.489087 -1.132006
1.05707 5.39057 10.66513 -1.108857 0.524529 0.645802
2.88155 0.52384 6.56750 0.215419 0.448274 -0.553723
5.04468 7.72308 6.52442 0.040240 0.121197 0.301540
2.81978 6.91168 5.35348 -0.734395 -0.497187 0.410250
1.18756 5.46763 7.98941 -1.699289 1.780323 0.389564
2.75201 0.42559 9.23318 -0.092869 -0.580622 -0.272764
5.07765 7.69657 9.30298 -1.710372 0.643128 -1.535278
2.76846 7.23476 7.96146 -0.208621 -1.478301 0.417771
5.27175 0.95389 5.37643 -0.839393 -0.620131 -1.109052
7.62344 4.95713 1.15443 0.803441 -0.838820 1.443974
0.40690 3.13709 1.37209 -2.422208 1.373165 -0.195673
6.74738 2.58678 10.76293 0.100292 0.127190 1.945818
5.47994 1.18995 2.67536 1.315634 0.635811 -0.291431
7.94989 5.33349 3.88479 -0.465899 0.349090 1.137015
9.17362 3.45220 4.09941 0.336392 0.386840 0.608753
6.93675 3.14654 2.78864 -1.168923 -1.495627 -0.875502
5.05050 0.74893 10.38897 0.492062 -0.221063 0.274438
7.70342 5.03675 6.51511 -0.727706 0.604418 1.228999
9.34059 3.54809 6.77218 -0.454035 1.035439 -0.293360
6.77745 2.82179 5.33974 0.391829 0.582876 -1.164133
5.44121 1.03901 7.92470 -0.601032 0.990878 -0.055728
7.79812 5.11312 9.29120 0.443668 0.269820 -1.026100
9.31213 3.47790 9.42775 -0.319845 1.494314 0.674147
6.84773 2.95765 8.03542 0.817468 0.097239 -0.268417
5.30546 5.27102 5.40313 1.269821 0.925992 0.212266
7.79089 8.68200 0.74312 -1.911257 -0.582066 0.567951
0.94451 7.77278 1.42686 0.176438 -0.092376 -0.255981
6.95720 6.85148 10.62076 0.416277 0.688129 0.645650
5.94828 5.98828 2.59537 1.427436 0.011206 0.618980
7.59558 0.71479 4.28436 -1.684290 0.936977 -2.052622
0.86600 7.69526 4.09257 1.677687 -1.359172 0.902480
7.87004 7.69758 2.82745 0.900918 0.939741 -0.969671
5.22331 5.08310 10.69136 -0.906637 -0.261976 0.146182
7.52880 0.83701 6.66049 -0.275359 -1.159621 1.454520
9.63062 7.71099 6.68026 -1.242653 1.403130 -0.425391
7.10709 7.21200 5.29780 0.276201 -1.054899 -0.165498
5.96059 5.98585 7.89416 0.543201 -0.043402 -1.176513
7.52647 0.80991 9.36444 -0.405014 1.458104 0.440259
9.67413 7.86662 9.68207 0.524580 -0.881862 1.014426
7.51723 7.84839 8.23856 -1.911374 -1.700639 0.176446
6.91785 9.03792 0.24212 -0.382192 -0.246933 0.400245
1.37972 4.54628 8.12402 0.779089 -1.538651 0.066253
7.62644 0.81473 2.01065 0.466777 1.266114 0.042399
1.19338 8.91357 8.13102 -1.026411 -1.586307 -1.067552
4.96224 4.51261 2.41259 -1.100632 -0.429011 0.544249
4.94601 4.70094 8.12825 0.840766 1.039830 0.137348
7.69160 8.01167 1.71939 -0.414523 0.593503 -0.651699
6.54825 9.04320 8.03608 0.649360 0.119271 -0.011525
-----------------------------------------------------------------------------------
total drift: 0.002196 -0.025649 -0.017761
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.2665129068 eV
energy without entropy= -741.2782496440 energy(sigma->0) = -741.27042515
d Force =-0.3634818E+00[-0.106E+02, 0.988E+01] d Energy =-0.4293602E+00 0.659E-01
d Force =-0.2132968E+02[-0.102E+03, 0.594E+02] d Ewald =-0.1455504E+02-0.677E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 80080 2
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 3240 -------------------------------------------
RANDOM_SEED = 569612804 80722 2
--------------------------------------- Ionic step 3241 -------------------------------------------
RANDOM_SEED = 569612804 81364 2
--------------------------------------- Ionic step 3242 -------------------------------------------
RANDOM_SEED = 569612804 82006 2
--------------------------------------- Ionic step 3243 -------------------------------------------
RANDOM_SEED = 569612804 82648 2
--------------------------------------- Ionic step 3244 -------------------------------------------
RANDOM_SEED = 569612804 83290 2
--------------------------------------- Ionic step 3245 -------------------------------------------
RANDOM_SEED = 569612804 83932 2
--------------------------------------- Ionic step 3246 -------------------------------------------
RANDOM_SEED = 569612804 84574 2
--------------------------------------- Ionic step 3247 -------------------------------------------
RANDOM_SEED = 569612804 85216 2
--------------------------------------- Ionic step 3248 -------------------------------------------
RANDOM_SEED = 569612804 85858 2
--------------------------------------- Ionic step 3249 -------------------------------------------
RANDOM_SEED = 569612804 86500 2
--------------------------------------- Ionic step 3250 -------------------------------------------
RANDOM_SEED = 569612804 87142 2
--------------------------------------- Ionic step 3251 -------------------------------------------
RANDOM_SEED = 569612804 87784 2
--------------------------------------- Ionic step 3252 -------------------------------------------
RANDOM_SEED = 569612804 88426 2
--------------------------------------- Ionic step 3253 -------------------------------------------
RANDOM_SEED = 569612804 89068 2
--------------------------------------- Ionic step 3254 -------------------------------------------
RANDOM_SEED = 569612804 89710 2
--------------------------------------- Ionic step 3255 -------------------------------------------
RANDOM_SEED = 569612804 90352 2
--------------------------------------- Ionic step 3256 -------------------------------------------
--------------------------------------------
Iteration 3256( 1) number of electron 520.0000072 magnetization
--------------------------------------------
Iteration 3256( 2) number of electron 520.0000072 magnetization
--------------------------------------------
Iteration 3256( 3) number of electron 520.0000072 magnetization
--------------------------------------------
Iteration 3256( 4) number of electron 519.9999998 magnetization
--------------------------------------------
Iteration 3256( 5) number of electron 519.9999998 magnetization
--------------------------------------------
Iteration 3256( 6) number of electron 519.9999998 magnetization
--------------------------------------------
Iteration 3256( 7) number of electron 519.9999997 magnetization
--------------------------------------------
Iteration 3256( 8) number of electron 519.9999997 magnetization
--------------------------------------------
Iteration 3256( 9) number of electron 519.9999998 magnetization
--------------------------------------------
Iteration 3256( 10) number of electron 519.9999997 magnetization
--------------------------------------------
Iteration 3256( 11) number of electron 519.9999997 magnetization
--------------------------------------------
Iteration 3256( 12) number of electron 519.9999997 magnetization
--------------------------------------------
Iteration 3256( 13) number of electron 519.9999997 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -4.9220723 -6.5573735 -2.2711397 -7.0472253 5.0729342 -4.6690415
in kB -9.1443085 -12.1823984 -4.2193615 -13.0924533 9.4245822 -8.6742236
external PRESSURE = -8.5153561 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.21 kB
total pressure = -1.30 kB
Total+kin. -2.561 -3.747 2.395 -12.072 10.118 -9.075
energy-cutoff : 400.00
volume of cell : 862.40
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.85347 4.02340 10.62429 1.052222 -0.133486 1.298965
1.45229 1.69018 1.33163 0.573182 0.745257 0.180185
3.71766 3.84818 2.68103 -1.138819 -0.490400 -0.356616
1.61942 1.75564 4.00471 0.299802 -0.141783 -0.401686
4.00180 4.04717 5.29235 0.349236 1.244720 1.945692
1.50427 1.91953 6.62912 0.584928 0.096165 1.545717
3.82355 3.88558 8.04327 0.112625 -1.150327 -0.972837
1.68899 1.85793 9.31389 -1.428774 1.305283 -0.012966
4.53771 8.71566 10.63429 0.595289 -0.334545 -0.102441
2.03965 6.23408 1.35633 -0.428765 -0.650424 0.756718
4.20529 8.15752 2.52657 -0.106971 0.724488 2.059304
2.00068 6.18393 4.02854 0.632468 0.798692 0.366282
4.74480 8.82125 5.27801 -0.253982 1.110646 -0.718589
1.99959 6.23411 6.64419 -0.718492 -0.438706 -2.464331
3.97889 8.32720 7.90946 0.163997 -1.345516 0.716341
1.92313 6.29326 9.45237 -0.151134 -1.591676 0.144133
8.74894 4.67818 10.67547 0.261525 -1.496494 -0.474373
5.85227 2.35923 1.55179 1.063384 -0.938169 -0.193800
8.20910 4.07133 2.70812 0.839013 -0.825238 -0.811023
6.07822 1.91545 4.10924 -0.677913 -1.547885 -1.326860
8.74268 4.62799 5.31051 1.815427 -0.474642 0.245611
6.14838 2.02199 6.64573 -1.215855 0.032912 2.169324
8.15413 4.12736 8.02841 -0.325474 -1.866845 0.519577
6.03017 1.83190 9.48007 -0.735677 0.991114 -1.604309
9.31407 9.06860 10.78471 1.052080 -0.090973 -0.807562
6.09265 5.86887 0.93492 -0.694874 0.543764 0.460320
9.17363 8.91597 2.85366 0.169224 0.088752 2.186394
6.86313 6.82777 3.67663 -0.765083 -0.373651 -0.772605
9.35637 9.09528 5.55711 -1.577488 0.270064 -0.613668
6.17341 6.16618 6.29974 -0.854408 -1.126098 -0.697480
8.90902 8.75440 8.13438 0.310481 1.206147 0.427432
6.51123 6.84365 9.03022 1.304649 0.747669 -2.741709
0.70507 0.93745 5.33757 0.338254 0.127676 0.940578
3.01081 4.69465 1.33005 -1.177086 1.169729 -0.874502
4.38086 2.93557 1.19986 0.072911 -1.338971 0.663572
2.32580 2.61450 10.71687 0.132888 -1.124114 -0.294629
0.82259 0.88452 2.75794 -0.645041 0.095723 -1.090468
3.14494 4.83385 3.97251 -0.014068 -0.976538 0.468754
4.54973 3.00982 4.08515 0.440999 -1.047966 -0.459803
2.37001 2.58541 2.64349 0.091180 0.036067 0.246513
0.70240 0.86058 10.66820 0.097506 1.185015 0.418438
2.98215 4.80194 6.55593 1.002774 -1.168063 1.482353
4.63230 3.07963 6.69402 0.362911 -0.610112 -1.345652
2.33687 2.58488 5.31605 0.386928 -0.009731 -0.126086
0.77380 1.40565 8.03261 0.752415 -0.502062 -0.997406
2.99547 4.81320 9.43577 -0.942175 0.208256 -0.813231
4.59512 2.92616 9.40294 -0.696130 1.107271 0.355998
2.52723 2.80440 8.06178 -0.636799 -0.731266 -0.570571
1.07184 5.26269 5.21600 -0.920650 1.203829 0.356394
2.78286 0.29364 1.30458 -0.110394 0.948865 -0.465008
5.03034 7.57025 1.16009 -0.051695 0.534794 -0.542949
2.85872 6.95614 10.67957 -0.126376 0.120580 -0.175097
1.20681 5.64246 2.66577 -1.005380 -0.544799 -0.064883
2.88720 0.40494 3.98290 -0.212967 -0.024656 0.186985
5.29081 7.83634 3.87476 0.698678 0.007433 -0.241745
3.04050 7.00451 2.68776 -0.188382 0.272230 -0.190190
0.86996 5.32570 0.04543 1.193206 1.308661 -0.042829
2.86100 0.48440 6.71508 -0.923374 1.065871 -0.872741
5.01764 7.73794 6.53897 0.786502 -1.235679 0.658108
2.91376 6.89146 5.35845 -1.877429 0.162491 -0.541254
1.03906 5.42333 8.02493 1.040418 0.587303 -0.418658
2.72658 0.35047 9.34095 -0.469314 0.508906 -1.218432
5.00045 7.65422 9.20845 -0.614004 1.081925 -0.685477
2.73644 7.03550 7.98059 1.403960 1.283337 0.843159
5.23702 0.93110 5.34771 -0.495714 -0.249631 0.258963
7.56564 4.96962 1.23426 0.494319 -0.396182 -0.367204
9.12246 3.39974 1.37018 0.426168 -0.205119 1.543827
6.67120 2.57995 10.78826 0.468033 1.039094 2.844526
5.50925 1.13755 2.63634 0.199729 1.194026 -0.101882
7.96881 5.27292 3.84950 -1.411774 0.924434 0.837898
9.24239 3.46409 4.10425 -0.814094 -0.310355 -0.643766
6.79209 3.13043 2.82888 0.175877 -0.725588 -1.015898
5.09225 0.68762 10.44358 -1.351214 -0.011343 -0.119658
7.71064 5.09206 6.59120 -0.659362 0.186582 -0.501565
9.31774 3.61294 6.76042 -0.634205 0.149858 -0.202162
6.82353 2.71589 5.31837 0.269286 1.767228 1.117991
5.37398 1.08111 8.02306 0.309955 -0.253729 -0.991103
7.73506 5.16505 9.30839 0.507717 -0.121685 -0.754874
9.31068 3.57436 9.49384 -0.714800 0.410009 -0.157923
6.85214 2.96336 8.06756 0.702241 0.384364 -0.651134
5.30333 5.17489 5.34491 0.061575 0.454338 0.379323
7.75930 8.94274 0.73018 0.092301 -2.539826 1.602504
0.96945 7.73189 1.34491 -0.937897 1.109367 -0.030953
6.86636 6.84639 10.49825 1.743015 1.684756 4.173089
5.97651 6.02794 2.52128 0.816011 0.482724 2.051294
7.46923 0.70610 4.23460 0.375283 0.039948 0.034051
0.85434 7.74191 4.10086 1.373121 -0.956973 -0.940813
7.88026 7.70969 2.73576 -0.402003 0.176775 0.233578
5.16549 5.13379 10.66581 -0.156322 -0.683307 0.369689
7.47506 0.81456 6.79841 1.081015 -0.684821 -1.451093
9.59505 7.77409 6.64603 -0.276658 -0.244037 -0.574920
7.09603 7.04294 5.30116 0.575124 0.864301 -0.838119
5.97560 5.95705 7.86556 0.075053 -0.092172 -0.884497
7.54592 0.92007 9.39635 1.145837 -1.124238 -0.638340
9.65214 7.82861 9.69303 -0.524293 0.517002 -0.437266
7.50041 7.99208 8.21235 -3.121111 -3.321691 0.814929
6.83887 9.00658 0.20969 -0.231468 0.147533 -0.050547
1.42511 4.50623 7.99866 -0.110101 -0.010657 0.242214
7.77121 1.06333 2.09065 0.628246 -0.043580 -0.283536
1.22137 8.70906 7.88126 1.036172 0.229750 0.382775
4.91423 4.53187 2.49229 0.751302 0.410481 0.261678
4.76900 4.85686 8.11035 0.444856 0.614792 0.205228
7.62035 8.25295 1.59800 -0.137548 0.226453 -0.255489
6.62574 9.10959 8.02970 -0.071387 0.369236 -0.023950
-----------------------------------------------------------------------------------
total drift: -0.001626 -0.001060 -0.024751
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.9937903457 eV
energy without entropy= -742.0056345792 energy(sigma->0) = -741.99773842
d Force = 0.6807832E+00[-0.861E+01, 0.997E+01] d Energy = 0.7272774E+00-0.465E-01
d Force =-0.1314441E+01[-0.708E+02, 0.682E+02] d Ewald =-0.2130462E+01 0.816E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 90994 2
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 3257 -------------------------------------------
RANDOM_SEED = 569612804 91636 2
--------------------------------------- Ionic step 3258 -------------------------------------------
RANDOM_SEED = 569612804 92278 2
--------------------------------------- Ionic step 3259 -------------------------------------------
RANDOM_SEED = 569612804 92920 2
--------------------------------------- Ionic step 3260 -------------------------------------------
RANDOM_SEED = 569612804 93562 2
--------------------------------------- Ionic step 3261 -------------------------------------------
RANDOM_SEED = 569612804 94204 2
--------------------------------------- Ionic step 3262 -------------------------------------------
RANDOM_SEED = 569612804 94846 2
--------------------------------------- Ionic step 3263 -------------------------------------------
RANDOM_SEED = 569612804 95488 2
--------------------------------------- Ionic step 3264 -------------------------------------------
RANDOM_SEED = 569612804 96130 2
--------------------------------------- Ionic step 3265 -------------------------------------------
RANDOM_SEED = 569612804 96772 2
--------------------------------------- Ionic step 3266 -------------------------------------------
RANDOM_SEED = 569612804 97414 2
--------------------------------------- Ionic step 3267 -------------------------------------------
RANDOM_SEED = 569612804 98056 2
--------------------------------------- Ionic step 3268 -------------------------------------------
RANDOM_SEED = 569612804 98698 2
--------------------------------------- Ionic step 3269 -------------------------------------------
RANDOM_SEED = 569612804 99340 2
--------------------------------------- Ionic step 3270 -------------------------------------------
RANDOM_SEED = 569612804 99982 2
--------------------------------------- Ionic step 3271 -------------------------------------------
RANDOM_SEED = 569612804 100624 2
--------------------------------------- Ionic step 3272 -------------------------------------------
RANDOM_SEED = 569612804 101266 2
--------------------------------------- Ionic step 3273 -------------------------------------------
RANDOM_SEED = 569612804 101908 2
--------------------------------------- Ionic step 3274 -------------------------------------------
RANDOM_SEED = 569612804 102550 2
--------------------------------------- Ionic step 3275 -------------------------------------------
RANDOM_SEED = 569612804 103192 2
--------------------------------------- Ionic step 3276 -------------------------------------------
RANDOM_SEED = 569612804 103834 2
--------------------------------------- Ionic step 3277 -------------------------------------------
RANDOM_SEED = 569612804 104476 2
--------------------------------------- Ionic step 3278 -------------------------------------------
RANDOM_SEED = 569612804 105118 2
--------------------------------------- Ionic step 3279 -------------------------------------------
RANDOM_SEED = 569612804 105760 2
--------------------------------------- Ionic step 3280 -------------------------------------------
RANDOM_SEED = 569612804 106402 2
--------------------------------------- Ionic step 3281 -------------------------------------------
RANDOM_SEED = 569612804 107044 2
--------------------------------------- Ionic step 3282 -------------------------------------------
RANDOM_SEED = 569612804 107686 2
--------------------------------------- Ionic step 3283 -------------------------------------------
RANDOM_SEED = 569612804 108328 2
--------------------------------------- Ionic step 3284 -------------------------------------------
RANDOM_SEED = 569612804 108970 2
--------------------------------------- Ionic step 3285 -------------------------------------------
RANDOM_SEED = 569612804 109612 2
--------------------------------------- Ionic step 3286 -------------------------------------------
RANDOM_SEED = 569612804 110254 2
--------------------------------------- Ionic step 3287 -------------------------------------------
RANDOM_SEED = 569612804 110896 2
--------------------------------------- Ionic step 3288 -------------------------------------------
RANDOM_SEED = 569612804 111538 2
--------------------------------------- Ionic step 3289 -------------------------------------------
RANDOM_SEED = 569612804 112180 2
--------------------------------------- Ionic step 3290 -------------------------------------------
--------------------------------------------
Iteration 3290( 1) number of electron 519.9999997 magnetization
--------------------------------------------
Iteration 3290( 2) number of electron 519.9999997 magnetization
--------------------------------------------
Iteration 3290( 3) number of electron 519.9999997 magnetization
--------------------------------------------
Iteration 3290( 4) number of electron 519.9999641 magnetization
--------------------------------------------
Iteration 3290( 5) number of electron 519.9999641 magnetization
--------------------------------------------
Iteration 3290( 6) number of electron 519.9999639 magnetization
--------------------------------------------
Iteration 3290( 7) number of electron 519.9999639 magnetization
--------------------------------------------
Iteration 3290( 8) number of electron 519.9999640 magnetization
--------------------------------------------
Iteration 3290( 9) number of electron 519.9999640 magnetization
--------------------------------------------
Iteration 3290( 10) number of electron 519.9999640 magnetization
--------------------------------------------
Iteration 3290( 11) number of electron 519.9999640 magnetization
--------------------------------------------
Iteration 3290( 12) number of electron 519.9999640 magnetization
--------------------------------------------
Iteration 3290( 13) number of electron 519.9999640 magnetization
--------------------------------------------
Iteration 3290( 14) number of electron 519.9999640 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -23.3490491 -12.8875524 -13.5510385 -2.0143692 8.4247912 -9.1145343
in kB -43.2990378 -23.8989869 -25.1293715 -3.7354946 15.6231352 -16.9022114
external PRESSURE = -30.7757987 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.24 kB
total pressure = -24.54 kB
Total+kin. -35.948 -18.373 -19.300 -4.451 15.336 -17.321
energy-cutoff : 400.00
volume of cell : 863.98
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.90350 3.99061 10.69739 -1.002026 -0.675619 0.087712
1.51490 1.75357 1.26310 -0.403788 -0.729181 0.703877
3.67809 3.79006 2.71949 -0.790669 -0.647039 -0.464407
1.53887 1.73697 3.95993 0.507521 -0.449284 -0.064807
3.93910 4.00339 5.35925 0.017856 0.309741 -0.674961
1.55637 1.93742 6.66410 0.319278 -0.679112 -0.276965
3.81497 3.81994 7.99249 0.551150 0.642485 -0.306521
1.58426 1.74701 9.30599 -0.426752 1.238330 -0.147653
4.42368 8.57536 10.53793 1.646258 -0.814613 0.306864
1.89372 6.14891 1.25731 0.641119 0.238515 1.370404
4.14040 8.21663 2.58322 -0.160195 -0.038923 0.467056
2.00570 6.20855 3.97611 -0.110505 0.039476 -1.640188
4.68895 8.81753 5.32596 -0.084929 0.645440 -0.445906
1.94153 6.23564 6.52513 0.555658 -0.247988 -1.459470
4.02393 8.27146 7.93889 0.309878 -1.381158 -3.744322
2.04426 6.26715 9.30403 -0.615540 -0.757730 1.538380
8.77656 4.51571 10.65944 0.463310 2.169998 1.634398
5.94442 2.07781 1.49042 -1.406758 0.620363 0.447209
8.23736 3.97333 2.61730 -0.983485 0.638467 0.006083
6.04260 1.84523 4.02477 -0.508833 -0.740954 2.082003
8.75129 4.61227 5.19017 0.734074 -0.859355 0.586798
6.11397 1.94745 6.68853 -0.821406 -1.002841 -1.309388
8.18700 3.99704 7.98570 0.495555 0.516449 -0.884857
6.02758 1.90666 9.41850 -0.817886 -1.754644 -0.909544
9.28920 8.84856 10.64215 -0.350630 2.331186 0.709065
5.94119 5.98446 1.00223 0.334754 0.178529 -2.288516
9.14836 8.83716 2.82198 -0.248579 0.358115 0.436824
6.79171 6.85825 3.65459 1.217261 0.714604 -0.236725
9.35032 9.03680 5.46737 -1.415384 0.519168 -0.733561
6.24138 6.00383 6.22625 -0.455634 0.252561 -0.389879
8.91572 8.62968 8.04406 1.276087 0.860845 -0.296847
6.70894 6.62908 8.95732 -0.359705 0.104774 1.344770
0.67898 0.93907 5.30199 0.191747 0.875921 0.538287
2.93051 4.63322 1.29131 -0.486431 0.274344 -0.279893
4.44522 2.84470 1.23340 0.603051 -0.010148 0.443092
2.41555 2.50131 10.63126 -0.326367 -0.427068 -0.387382
0.66555 0.95052 2.61265 1.627506 0.320197 0.481126
2.93400 4.67945 4.01264 0.719499 -0.474405 0.407316
4.53408 2.95761 4.10749 0.564583 -0.324396 -0.740838
2.41063 2.55387 2.64254 -0.834391 -1.127368 -0.413418
0.54864 1.02138 10.58199 1.262798 -1.020486 0.636547
2.99173 4.82825 6.58748 0.328196 -2.110244 -0.053092
4.60356 2.93806 6.63444 -0.227646 1.130194 0.612875
2.39168 2.44631 5.30868 -0.233754 1.460440 -0.678141
0.71899 1.39173 7.96862 -0.143795 0.760925 -0.620797
2.92275 4.74047 9.38281 0.243749 -0.268814 0.134600
4.68651 3.03202 9.33810 -0.497467 -0.530543 1.016861
2.52018 2.72920 7.98375 -0.674036 -0.579804 0.378891
0.94534 5.42480 5.12924 0.193894 0.368602 0.879836
2.76401 0.22054 1.21762 -1.282463 1.797617 0.655250
4.97579 7.51153 1.18376 0.168371 0.525318 -1.260889
2.85276 6.98107 10.63752 0.244284 0.104765 -0.338716
1.08137 5.63910 2.63828 0.193843 -0.003358 -0.466086
2.87633 0.39247 3.97900 -0.940102 -0.322429 -0.714991
5.30997 7.87166 3.82509 0.094092 -0.150605 0.557200
2.97391 7.01043 2.65407 0.006279 -0.104494 -0.179278
0.97130 5.36974 0.03543 -2.130228 -1.411297 -1.175574
2.70512 0.41468 6.67992 0.497057 0.003717 0.055931
4.98941 7.71667 6.57064 0.655744 -0.698525 -0.082372
2.88045 6.86488 5.25860 -0.908985 0.352591 0.646567
1.03780 5.42157 7.78123 0.775273 -0.008381 2.629149
2.75540 0.30881 9.17508 -1.690495 1.694128 2.283416
5.01748 7.58376 9.13419 0.139064 0.375318 0.959533
2.81031 7.00589 7.92660 -0.034208 0.328743 0.177205
5.21913 0.84601 5.42770 -0.361387 0.052342 -0.943887
7.53095 4.76038 1.17419 0.367928 0.682244 -0.240557
9.27521 3.39180 1.34019 0.151674 -0.012584 -0.048812
6.68826 2.38914 0.09020 0.544892 0.376882 0.026321
5.33784 1.06854 2.64425 0.888773 -0.140750 0.053908
7.80362 5.16235 3.89639 -0.459733 -0.611740 -1.245652
9.20789 3.39526 3.90290 0.525591 0.110672 2.086926
6.87213 2.86666 2.73827 0.125766 0.327678 -0.465521
4.98145 0.71277 10.42223 0.186821 -0.263547 0.483574
7.75632 5.05656 6.51861 -2.067808 0.186450 -0.255657
9.34707 3.67073 6.63989 0.438956 -2.389144 0.565240
6.78411 2.59846 5.34624 0.343579 1.831991 -0.311426
5.42193 0.95825 7.93916 0.641972 0.923643 1.082505
7.82083 5.16247 9.22648 -0.311767 0.456167 -0.559702
9.23425 3.52446 9.42780 0.625703 -0.896927 -0.879833
6.85767 2.93982 8.03136 0.433538 -0.550426 0.210479
5.13668 5.18871 5.35159 1.635505 0.494508 0.188098
7.69642 8.71058 0.61055 -0.158190 0.289590 -0.874595
0.86817 7.79930 1.25282 1.071753 -0.648869 0.144075
6.88538 6.84807 10.53971 -0.392822 -0.920169 0.791826
5.96054 6.02548 2.57183 0.586136 -1.089557 0.852176
7.43982 0.62759 4.20238 0.614979 -0.353536 0.051081
0.97904 7.78403 4.05103 -0.200211 0.067659 -0.882031
7.93700 7.60891 2.69909 -1.472293 -0.600561 1.134718
5.07145 4.96460 0.08628 1.498249 1.598947 0.146768
7.54965 0.74631 6.77392 0.219778 -0.694939 -0.576814
9.60036 7.74310 6.57851 -0.064501 -0.137974 -0.606401
7.11656 7.05856 5.25460 -0.745986 -0.438964 0.479592
5.98082 5.82588 7.80301 0.557174 0.238366 -0.424531
7.58357 0.66955 9.33893 -0.886308 1.347801 0.055161
9.67697 7.66871 9.58693 -0.309041 -1.002974 -0.978975
7.43068 7.83330 8.09952 0.570421 -1.012979 -0.152905
6.66814 9.03822 0.15284 0.222386 -0.303542 -0.159363
1.47409 4.53480 7.96945 -0.410633 0.462101 -0.617283
7.66066 0.83704 1.98082 0.101396 0.682602 0.138584
1.28193 8.67542 8.01587 -0.105788 -0.449054 -0.147027
4.72376 4.66746 2.64408 1.282262 0.563649 -0.169389
4.69258 4.90916 8.09137 -0.351241 -0.468774 -0.121925
7.65867 8.13418 1.44516 -0.470832 -0.350609 0.396133
6.79245 8.98173 7.91686 -1.105799 0.246496 0.255868
-----------------------------------------------------------------------------------
total drift: -0.033387 0.003227 0.029884
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -742.2424831965 eV
energy without entropy= -742.2546928097 energy(sigma->0) = -742.24655307
d Force = 0.2489435E+00[-0.868E+01, 0.918E+01] d Energy = 0.2486929E+00 0.251E-03
d Force = 0.3312177E+02[-0.224E+02, 0.886E+02] d Ewald = 0.2975012E+02 0.337E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 112822 2
maximum distance moved by ions : 0.74E-02
--------------------------------------- Ionic step 3291 -------------------------------------------
RANDOM_SEED = 569612804 113464 2
--------------------------------------- Ionic step 3292 -------------------------------------------
RANDOM_SEED = 569612804 114106 2
--------------------------------------- Ionic step 3293 -------------------------------------------
RANDOM_SEED = 569612804 114748 2
--------------------------------------- Ionic step 3294 -------------------------------------------
RANDOM_SEED = 569612804 115390 2
--------------------------------------- Ionic step 3295 -------------------------------------------
RANDOM_SEED = 569612804 116032 2
--------------------------------------- Ionic step 3296 -------------------------------------------
RANDOM_SEED = 569612804 116674 2
--------------------------------------- Ionic step 3297 -------------------------------------------
RANDOM_SEED = 569612804 117316 2
--------------------------------------- Ionic step 3298 -------------------------------------------
RANDOM_SEED = 569612804 117958 2
--------------------------------------- Ionic step 3299 -------------------------------------------
RANDOM_SEED = 569612804 118600 2
--------------------------------------- Ionic step 3300 -------------------------------------------
RANDOM_SEED = 569612804 119242 2
--------------------------------------- Ionic step 3301 -------------------------------------------
RANDOM_SEED = 569612804 119884 2
--------------------------------------- Ionic step 3302 -------------------------------------------
RANDOM_SEED = 569612804 120526 2
--------------------------------------- Ionic step 3303 -------------------------------------------
--------------------------------------------
Iteration 3303( 1) number of electron 519.9999640 magnetization
--------------------------------------------
Iteration 3303( 2) number of electron 519.9999640 magnetization
--------------------------------------------
Iteration 3303( 3) number of electron 519.9999640 magnetization
--------------------------------------------
Iteration 3303( 4) number of electron 520.0000359 magnetization
--------------------------------------------
Iteration 3303( 5) number of electron 520.0000358 magnetization
--------------------------------------------
Iteration 3303( 6) number of electron 520.0000357 magnetization
--------------------------------------------
Iteration 3303( 7) number of electron 520.0000357 magnetization
--------------------------------------------
Iteration 3303( 8) number of electron 520.0000358 magnetization
--------------------------------------------
Iteration 3303( 9) number of electron 520.0000357 magnetization
--------------------------------------------
Iteration 3303( 10) number of electron 520.0000358 magnetization
--------------------------------------------
Iteration 3303( 11) number of electron 520.0000358 magnetization
--------------------------------------------
Iteration 3303( 12) number of electron 520.0000358 magnetization
--------------------------------------------
Iteration 3303( 13) number of electron 520.0000358 magnetization
--------------------------------------------
Iteration 3303( 14) number of electron 520.0000358 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -18.8315381 -13.8394784 -19.2285195 0.2537861 9.6925583 -6.2622439
in kB -34.9923769 -25.7162342 -35.7300397 0.4715800 18.0105125 -11.6363730
external PRESSURE = -32.1462169 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.77 kB
total pressure = -25.37 kB
Total+kin. -28.471 -17.623 -30.021 -0.127 18.407 -11.749
energy-cutoff : 400.00
volume of cell : 862.23
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.80260 3.94885 10.67885 1.009311 0.545417 -0.557902
1.49908 1.74500 1.31347 0.508739 0.718856 -0.107180
3.70038 3.82382 2.63423 0.234600 0.105803 -0.048616
1.62425 1.63148 3.97992 -0.288146 2.675378 0.337386
3.95441 3.93191 5.26855 1.108059 0.097606 -0.417215
1.49259 1.90333 6.64412 1.723309 -0.879375 1.107018
3.74422 3.82386 7.91423 -0.789052 -2.381837 0.904032
1.55617 1.75167 9.38979 -0.111299 -0.259418 -3.225639
4.50813 8.49758 10.59817 -1.091948 1.876540 -2.732837
1.83552 6.17616 1.28318 1.429242 -0.360033 -1.442831
4.06417 8.23269 2.58394 0.575389 -1.453285 -0.282884
1.97283 6.20028 3.94893 -0.661317 -1.521181 -1.380905
4.67050 8.77965 5.20951 0.225064 -0.723502 1.936893
1.96972 6.19616 6.47822 -0.642040 0.091526 0.617686
4.04909 8.20731 7.83939 -0.462795 0.562190 0.320799
1.94348 6.18071 9.30015 1.521079 0.834444 2.496508
8.79504 4.49398 10.69174 -1.295831 -0.588780 -0.123484
5.87707 2.00294 1.46615 -0.391617 1.213769 -0.590682
8.08880 4.04203 2.64344 0.952524 -1.260311 -1.015456
6.08019 1.71059 4.06500 -0.633104 1.148792 -0.528630
8.69610 4.46490 5.23231 0.203284 1.792016 1.133720
6.07737 1.93365 6.62945 0.125489 -0.597845 1.202232
8.24601 3.88530 7.95742 -1.498236 0.348998 0.376782
5.95409 1.88844 9.44552 0.297716 -0.272050 -0.491269
9.32558 8.87986 10.58540 -0.134859 0.079806 0.069557
5.91243 5.93758 0.94347 1.665324 0.256684 0.104659
9.16482 8.78718 2.74879 -2.038818 1.389275 -1.258050
6.85971 6.79047 3.64863 -0.536616 -0.584355 -0.262138
9.30314 9.00030 5.37517 -0.293968 0.476966 1.656500
6.17148 6.01583 6.25803 0.732097 0.552730 -1.168121
8.91744 8.59191 7.98397 -0.399932 0.380764 0.109461
6.70912 6.51015 8.99609 0.618588 0.336763 -0.202166
0.70388 0.95873 5.38085 -0.527316 -0.577468 -1.062387
2.87228 4.69602 1.22517 0.187663 -1.005258 0.491120
4.39357 2.83191 1.22210 1.348689 -0.094023 0.781478
2.40156 2.52363 10.64057 -0.717265 -0.601213 0.574458
0.72414 1.01251 2.67601 -0.081411 -1.159090 -0.121977
2.96065 4.64418 4.06023 0.028371 0.381141 -1.676669
4.60364 2.93533 3.93964 -0.428155 0.048044 0.832224
2.48148 2.50223 2.55160 -1.496411 -0.339498 1.853281
0.72470 0.82728 10.70169 -0.310921 1.173824 0.029875
2.93539 4.58734 6.53374 -0.216961 1.294537 0.464334
4.64244 2.97807 6.58610 -0.393250 -0.821648 0.806313
2.34390 2.54700 5.27375 0.272052 -0.764074 -0.461692
0.66150 1.36007 7.97512 1.206327 1.056943 0.381565
2.91881 4.73675 9.39603 0.661824 -0.881409 -0.506126
4.60814 2.97198 9.42883 -0.082479 -0.471451 -0.559815
2.50168 2.60161 8.00682 0.443997 0.899187 -0.074008
0.89973 5.43013 5.22227 0.139786 -0.390719 -0.287409
2.84202 0.34519 1.30361 -0.123682 -1.108228 0.409857
4.91995 7.40907 1.07160 0.373835 0.526487 1.538415
2.78294 6.92921 10.62815 -0.063729 -0.227517 0.018026
1.03358 5.55259 2.59966 0.208973 0.371067 1.085027
2.70375 0.27559 4.02153 0.846563 -0.267089 -1.028269
5.22637 7.76648 3.85579 -0.661457 0.722683 -1.023583
2.94464 6.93648 2.59717 0.314465 0.749964 0.550682
0.97280 5.33246 10.61779 -0.160421 1.326537 1.012265
2.81961 0.44740 6.61952 0.002821 -0.233057 0.424280
4.94271 7.63004 6.47100 1.152210 -0.204518 -0.236118
2.81761 6.85800 5.23122 0.015779 0.332561 0.041124
1.19468 5.42542 7.94266 -1.061964 -0.038184 -1.564627
2.67124 0.19793 9.29569 -0.573138 1.578142 0.041145
5.06733 7.66385 9.16839 1.334153 -1.199027 -0.359325
2.87628 6.99457 7.88716 -1.058542 -0.810732 -0.379320
5.23266 0.76835 5.31708 -0.301519 0.672669 0.239327
7.51075 4.80337 1.16073 1.442404 -0.578726 0.208848
9.22895 3.34420 1.32829 -0.049180 0.102553 0.565432
6.78862 2.51485 10.77753 -1.022570 -1.006637 0.994552
5.42527 0.91716 2.67802 0.225989 0.784493 -1.108527
7.72745 5.15436 3.89415 0.294359 -0.272456 -0.012034
9.17117 3.41124 4.05044 -0.265099 -0.760211 -1.468204
6.88653 2.81395 2.63218 -0.421097 -0.007248 0.882676
5.03891 0.68748 10.48770 0.426303 0.305149 0.889643
7.64645 4.95355 6.52481 0.221135 -0.413388 -0.695016
9.31020 3.51243 6.65587 -0.036916 0.256496 0.039464
6.66532 2.70504 5.30492 1.189100 -0.405768 -0.573633
5.35722 0.95762 8.04631 0.766401 -0.510650 -1.187473
7.87447 5.12233 9.09239 -0.336644 -0.515391 0.480079
9.26016 3.41609 9.41269 -0.357613 0.278051 0.693556
6.91451 2.84369 7.99119 -0.875635 -0.522293 0.275694
5.20416 5.11534 5.38105 -0.771454 -0.288610 -0.970689
7.75929 8.58317 0.51051 0.119881 0.997009 -0.650927
0.90597 7.71375 1.29289 0.110748 0.411064 -0.670820
7.04454 6.68774 10.59217 -1.756057 0.053971 -0.845592
6.00019 5.92656 2.54595 0.696497 1.108439 0.684710
7.48941 0.62848 4.17240 -0.391331 0.547465 0.137018
0.93033 7.81392 3.93283 1.738525 -1.670016 1.289610
7.85105 7.62768 2.64187 -0.397351 -0.379590 1.445938
5.19824 4.99489 10.75442 -1.555134 -0.734656 -0.858194
7.55685 0.70448 6.73187 -1.671252 0.338430 -1.139035
9.55827 7.75057 6.50992 0.995024 -1.231531 -1.059458
7.08268 7.05195 5.27279 -0.367086 -0.378498 -0.296931
5.85034 5.83099 7.78494 0.879857 0.794031 2.212598
7.56269 0.67366 9.30771 -0.156244 0.795177 0.457785
9.69333 7.66345 9.53825 -0.253049 -0.594006 -0.183945
7.56449 7.62854 8.09814 -1.403941 -0.278226 0.154409
6.92099 9.09032 10.69675 -0.175946 -1.037048 0.827558
1.52961 4.50102 7.84007 -0.217380 -0.089982 0.291982
7.62728 0.85318 1.96593 0.928491 -0.167272 0.105529
1.24651 8.70461 7.93270 0.866731 -0.714467 0.081274
4.75741 4.82645 2.51684 -1.022775 -1.238938 0.281529
4.67713 4.74007 8.16373 1.146317 1.143510 -0.123583
7.67542 7.99760 1.34624 -0.549761 -0.079540 0.262232
6.53483 8.90824 8.05028 0.083365 1.405291 -0.140672
-----------------------------------------------------------------------------------
total drift: 0.016739 -0.012088 0.048082
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.9443080377 eV
energy without entropy= -741.9562030924 energy(sigma->0) = -741.94827306
d Force =-0.3355011E+00[-0.102E+02, 0.957E+01] d Energy =-0.2981752E+00-0.373E-01
d Force = 0.2311260E+02[-0.479E+02, 0.942E+02] d Ewald = 0.4689307E+02-0.238E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 121168 2
maximum distance moved by ions : 0.87E-02
--------------------------------------- Ionic step 3304 -------------------------------------------
RANDOM_SEED = 569612804 121810 2
--------------------------------------- Ionic step 3305 -------------------------------------------
RANDOM_SEED = 569612804 122452 2
--------------------------------------- Ionic step 3306 -------------------------------------------
RANDOM_SEED = 569612804 123094 2
--------------------------------------- Ionic step 3307 -------------------------------------------
RANDOM_SEED = 569612804 123736 2
--------------------------------------- Ionic step 3308 -------------------------------------------
RANDOM_SEED = 569612804 124378 2
--------------------------------------- Ionic step 3309 -------------------------------------------
RANDOM_SEED = 569612804 125020 2
--------------------------------------- Ionic step 3310 -------------------------------------------
RANDOM_SEED = 569612804 125662 2
--------------------------------------- Ionic step 3311 -------------------------------------------
RANDOM_SEED = 569612804 126304 2
--------------------------------------- Ionic step 3312 -------------------------------------------
RANDOM_SEED = 569612804 126946 2
--------------------------------------- Ionic step 3313 -------------------------------------------
RANDOM_SEED = 569612804 127588 2
--------------------------------------- Ionic step 3314 -------------------------------------------
RANDOM_SEED = 569612804 128230 2
--------------------------------------- Ionic step 3315 -------------------------------------------
--------------------------------------------
Iteration 3315( 1) number of electron 520.0000358 magnetization
--------------------------------------------
Iteration 3315( 2) number of electron 520.0000358 magnetization
--------------------------------------------
Iteration 3315( 3) number of electron 520.0000358 magnetization
--------------------------------------------
Iteration 3315( 4) number of electron 519.9999651 magnetization
--------------------------------------------
Iteration 3315( 5) number of electron 519.9999653 magnetization
--------------------------------------------
Iteration 3315( 6) number of electron 519.9999654 magnetization
--------------------------------------------
Iteration 3315( 7) number of electron 519.9999653 magnetization
--------------------------------------------
Iteration 3315( 8) number of electron 519.9999653 magnetization
--------------------------------------------
Iteration 3315( 9) number of electron 519.9999654 magnetization
--------------------------------------------
Iteration 3315( 10) number of electron 519.9999653 magnetization
--------------------------------------------
Iteration 3315( 11) number of electron 519.9999653 magnetization
--------------------------------------------
Iteration 3315( 12) number of electron 519.9999653 magnetization
--------------------------------------------
Iteration 3315( 13) number of electron 519.9999653 magnetization
--------------------------------------------
Iteration 3315( 14) number of electron 519.9999653 magnetization
--------------------------------------------
Iteration 3315( 15) number of electron 519.9999653 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 1.4855653 3.3821537 -2.2101722 14.4874717 6.9879974 -4.3977366
in kB 2.7679427 6.3017140 -4.1180486 26.9934226 13.0202129 -8.1939738
external PRESSURE = 1.6505360 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.08 kB
total pressure = 8.73 kB
Total+kin. 10.880 13.445 1.854 27.374 11.556 -9.270
energy-cutoff : 400.00
volume of cell : 859.89
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.86738 3.98192 10.68226 -0.295666 -1.095282 0.054374
1.54466 1.65995 1.36672 0.126690 -0.058147 -0.135112
3.68157 3.80050 2.56411 1.515359 -0.179895 2.311429
1.49469 1.79636 4.02232 0.192235 -1.196527 -0.372145
4.01512 3.95952 5.20830 -0.216520 -0.312103 1.053239
1.57595 1.85847 6.63618 -1.544752 -1.271718 1.438536
3.73011 3.80483 7.95465 1.348049 0.429682 -0.919883
1.53537 1.81592 9.25215 0.269106 -0.249388 2.131821
4.52042 8.63164 10.44489 0.389592 -0.627693 3.113025
1.81797 6.14726 1.25614 0.732464 0.119543 0.039785
4.04403 8.10922 2.55429 0.257070 -0.284594 0.205999
1.90202 6.17986 3.85797 0.480798 -1.147746 2.065964
4.67927 8.72150 5.16960 -0.678529 -0.176922 -0.436542
1.96770 6.16555 6.46852 -1.595829 -0.722842 -0.163722
4.06961 8.12263 7.81975 -1.083738 -0.064124 -1.037956
1.95322 6.12461 9.38449 -0.946023 -0.084382 -1.523983
8.72883 4.44922 10.65192 0.923393 -1.970577 -0.514489
5.78717 2.02551 1.40702 2.070821 0.338055 0.968755
8.13249 3.90219 2.58507 1.376905 -0.881608 -0.040742
6.02100 1.73406 4.06334 -0.114861 0.520114 -1.891860
8.66690 4.49138 5.22595 0.966193 -2.319539 0.553695
6.04583 1.88830 6.62480 -0.017898 0.197170 -0.974683
8.14068 3.87480 7.95337 1.193146 -1.093647 -2.253036
5.95669 1.90233 9.46125 0.835001 -1.820690 -0.467720
9.30123 8.89195 10.57839 0.272323 -1.697812 0.685086
5.98677 5.88781 0.88517 -0.621650 0.946316 -0.629482
9.13423 8.71457 2.75164 0.325059 -0.662547 1.265741
6.82739 6.67758 3.62609 -0.352138 0.299949 -1.313730
9.22648 8.96659 5.40602 -0.470039 -1.398574 -0.459433
6.14428 5.96676 6.23555 0.688007 1.020670 -0.707872
8.83817 8.57349 8.00850 -0.206617 -0.565837 -1.383619
6.66556 6.51951 8.92588 1.193192 0.552518 1.214919
0.63597 0.90370 5.37807 0.860802 0.484915 0.311088
2.96288 4.72721 1.28273 -0.690723 -1.213720 -1.340006
4.43156 2.84204 1.26883 -2.153185 0.663697 -1.276670
2.44732 2.36736 10.69682 -0.522654 0.884029 -0.514620
0.77703 0.89732 2.72239 -1.147960 -0.663528 -0.811311
3.10119 4.62346 3.93962 -1.584941 1.129505 -0.261320
4.51085 2.80966 4.02078 0.960932 0.542635 -0.227312
2.37841 2.48967 2.70660 0.757820 0.985061 -1.519228
0.71736 0.86308 10.68893 -1.222952 -0.125139 -0.196562
2.87402 4.58545 6.51446 1.754945 0.354470 -0.060883
4.56150 2.90454 6.63501 0.741581 0.391562 -0.302880
2.30731 2.51116 5.34298 0.826906 -0.163212 -1.850423
0.69813 1.23736 7.96462 1.025326 1.369067 -1.058143
2.94983 4.61714 9.36792 -0.721048 0.513719 0.780308
4.57437 2.87164 9.47515 0.192321 0.860369 -1.243016
2.44002 2.64954 7.96973 0.731411 -0.123258 0.885644
0.91822 5.31858 5.17831 0.796266 0.469271 -0.301123
2.80734 0.19479 1.37863 -1.611700 2.567198 -2.141347
4.90578 7.45825 1.05480 1.121038 -1.319171 -0.415501
2.78862 6.86792 10.57353 0.522440 -0.297004 1.256527
1.01173 5.51493 2.60210 0.118226 -0.339609 -0.873377
2.72933 0.24802 3.93255 0.150185 0.613622 1.515623
5.21151 7.79984 3.75824 1.306059 -1.588441 -0.204111
2.87628 6.87261 2.62946 1.432117 0.908008 -1.250152
0.90871 5.34656 10.66436 1.292506 0.576421 -0.212765
2.84688 0.38640 6.61958 0.486432 -1.305728 0.668069
5.06722 7.47912 6.37852 -1.491641 1.914617 1.235085
2.82289 6.74211 5.21946 0.233830 0.726819 -0.707864
1.13406 5.32466 7.84824 -1.037295 1.642294 1.422801
2.67874 0.26545 9.27552 0.335962 -0.453801 -1.189598
5.20254 7.66558 9.07020 -1.692739 0.585348 -0.037786
2.74353 6.91836 7.89834 2.164776 1.194190 -0.037756
5.15504 0.84056 5.30300 -0.301105 -0.858221 0.259741
7.63516 4.79491 1.10967 -1.767195 0.159506 0.926348
0.29637 3.08135 1.28247 -0.046085 -0.740135 0.134792
6.75900 2.33037 0.14989 -0.724762 0.455590 -1.368507
5.48311 1.00222 2.55205 -0.766148 -1.706869 2.051174
7.88352 5.04740 3.84029 -1.824609 0.864617 -0.808241
9.17133 3.21666 4.02689 -0.932777 1.409168 0.314934
6.84715 2.83682 2.71473 -0.358937 0.164048 -0.880969
5.03356 0.70629 10.60626 -0.177823 1.057204 -1.276290
7.50062 4.78047 6.47961 1.049358 0.673277 -0.462081
0.36576 3.25583 6.60200 -1.488902 -0.163027 0.702814
6.79203 2.56635 5.28308 -0.765173 1.052020 1.174913
5.32298 0.95590 7.91603 -0.724961 1.226054 1.479558
7.76377 4.93678 9.12098 -0.363055 1.873351 1.724174
9.21992 3.28694 9.48318 -0.426991 0.862378 -0.602173
6.89347 2.78778 7.96060 -1.439757 -0.823909 1.076383
5.23225 5.13253 5.25857 -1.282936 -1.543733 -0.635292
7.70113 8.57938 0.53903 1.295430 0.391964 -1.019978
0.86748 7.63387 1.23342 -0.351665 1.112483 0.208068
6.91616 6.69857 10.49084 0.551371 0.244580 -0.467515
6.09366 5.86566 2.42334 0.276754 0.965395 3.216528
7.43516 0.61206 4.15523 1.352786 -1.055064 0.945749
0.95855 7.63084 3.94347 -1.458985 2.230753 0.026334
7.73485 7.68525 2.75833 0.265752 -0.827916 -0.484130
5.19251 4.96350 10.72271 -0.213239 -0.162070 -0.805753
7.32201 0.61886 6.66965 1.548264 -1.279376 0.527984
9.50153 7.56930 6.40921 0.032462 1.622343 0.393816
7.02401 6.91790 5.19486 0.794448 -0.129878 0.991542
5.87602 5.78978 7.79929 0.236232 -0.275497 -0.359151
7.39637 0.68582 9.29126 1.334985 -0.277675 0.540679
9.66057 7.57822 9.54653 -1.386393 0.942706 0.687252
7.53669 7.55894 8.07028 -0.011687 0.077848 -0.355667
6.95806 8.82640 10.67743 -0.337035 0.220670 0.434966
1.50484 4.44757 7.68762 -0.022462 -0.968088 0.031855
7.64658 0.75041 2.09985 0.169581 1.246747 -1.726787
1.25725 8.48952 7.99435 -0.199152 0.087869 -0.700212
4.95360 4.58282 2.39786 -1.670770 -1.094969 0.918205
4.70920 4.90056 8.00829 -1.603755 -2.017178 0.298155
7.45342 8.15323 1.41567 0.217714 -0.608703 1.072062
6.46832 8.99311 7.93832 0.566448 -0.730502 -0.097474
-----------------------------------------------------------------------------------
total drift: -0.008585 0.003790 0.005556
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.7364618056 eV
energy without entropy= -740.7484947376 energy(sigma->0) = -740.74047278
d Force =-0.1228389E+01[-0.133E+02, 0.108E+02] d Energy =-0.1207846E+01-0.205E-01
d Force =-0.6086926E+02[-0.146E+03, 0.244E+02] d Ewald =-0.3156821E+02-0.293E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 128872 2
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 3316 -------------------------------------------
RANDOM_SEED = 569612804 129514 2
--------------------------------------- Ionic step 3317 -------------------------------------------
RANDOM_SEED = 569612804 130156 2
--------------------------------------- Ionic step 3318 -------------------------------------------
RANDOM_SEED = 569612804 130798 2
--------------------------------------- Ionic step 3319 -------------------------------------------
RANDOM_SEED = 569612804 131440 2
--------------------------------------- Ionic step 3320 -------------------------------------------
RANDOM_SEED = 569612804 132082 2
--------------------------------------- Ionic step 3321 -------------------------------------------
RANDOM_SEED = 569612804 132724 2
--------------------------------------- Ionic step 3322 -------------------------------------------
RANDOM_SEED = 569612804 133366 2
--------------------------------------- Ionic step 3323 -------------------------------------------
RANDOM_SEED = 569612804 134008 2
--------------------------------------- Ionic step 3324 -------------------------------------------
RANDOM_SEED = 569612804 134650 2
--------------------------------------- Ionic step 3325 -------------------------------------------
--------------------------------------------
Iteration 3325( 1) number of electron 519.9999653 magnetization
--------------------------------------------
Iteration 3325( 2) number of electron 519.9999653 magnetization
--------------------------------------------
Iteration 3325( 3) number of electron 519.9999653 magnetization
--------------------------------------------
Iteration 3325( 4) number of electron 520.0000412 magnetization
--------------------------------------------
Iteration 3325( 5) number of electron 520.0000412 magnetization
--------------------------------------------
Iteration 3325( 6) number of electron 520.0000412 magnetization
--------------------------------------------
Iteration 3325( 7) number of electron 520.0000412 magnetization
--------------------------------------------
Iteration 3325( 8) number of electron 520.0000412 magnetization
--------------------------------------------
Iteration 3325( 9) number of electron 520.0000412 magnetization
--------------------------------------------
Iteration 3325( 10) number of electron 520.0000412 magnetization
--------------------------------------------
Iteration 3325( 11) number of electron 520.0000412 magnetization
--------------------------------------------
Iteration 3325( 12) number of electron 520.0000412 magnetization
--------------------------------------------
Iteration 3325( 13) number of electron 520.0000412 magnetization
--------------------------------------------
Iteration 3325( 14) number of electron 520.0000412 magnetization
--------------------------------------------
Iteration 3325( 15) number of electron 520.0000412 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 4.7916530 0.3928361 -13.3926396 15.6988365 6.3518111 -5.0434473
in kB 8.9489215 0.7336631 -25.0121784 29.3192462 11.8626825 -9.4191741
external PRESSURE = -5.1098646 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.28 kB
total pressure = 2.17 kB
Total+kin. 17.266 7.678 -18.437 30.196 12.928 -8.427
energy-cutoff : 400.00
volume of cell : 857.88
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.86743 3.93903 10.68723 -0.748431 -0.385735 -2.918688
1.58582 1.61449 1.39178 -1.391698 0.734765 -1.560619
3.72911 3.75496 2.61771 -1.375560 0.084627 -0.177366
1.45353 1.77315 4.01686 -0.009295 -1.533899 -1.012311
4.02429 3.98472 5.21595 -1.204767 -0.211985 1.476080
1.53657 1.81188 6.68107 1.384313 -0.004832 -2.209994
3.75849 3.73033 7.94004 1.484414 0.815479 0.789286
1.55883 1.81737 9.30786 0.197334 -0.739393 1.233457
4.50207 8.60050 10.52093 -0.058301 0.513205 -1.203189
1.91614 6.13113 1.22256 0.144106 0.414815 1.245411
4.06258 8.09541 2.58964 0.429969 0.947750 -1.039335
1.95214 6.01392 3.91361 0.373388 2.530032 -1.079978
4.68549 8.67914 5.16724 -1.156659 -0.837030 1.001396
1.88070 6.21696 6.48828 0.900142 -0.114524 -0.091207
4.03387 8.10633 7.80549 -1.154589 0.336184 0.158575
1.88358 6.06225 9.37967 1.496786 2.202214 -0.335256
8.77138 4.37411 10.63822 0.228825 0.309926 -0.873210
5.88208 2.13892 1.43795 -0.414864 -1.508527 0.564023
8.17619 3.85663 2.54900 0.268798 1.162151 -0.214723
5.92010 1.75970 3.97748 0.654068 -0.571360 1.179123
8.67693 4.38058 5.19999 -0.270086 0.846896 0.230346
5.99428 1.93737 6.57185 0.690990 -1.565343 0.848145
8.09818 3.83518 7.91143 -0.986782 0.601812 0.649449
5.99453 1.74675 9.41541 0.147508 0.922075 -0.299618
9.32428 8.87569 10.65394 -1.150512 -1.681979 -0.207916
5.97793 5.90033 0.85642 -0.228531 -0.182557 -0.321581
9.03477 8.70985 2.73916 1.293273 1.088061 -0.328596
6.83517 6.71133 3.60850 -0.838555 -1.094794 0.849833
9.21949 8.90629 5.38120 -0.097180 -0.479144 -1.209173
6.15704 5.93616 6.22017 0.364555 0.620685 -0.014648
8.83741 8.54892 7.94327 1.162183 0.403448 0.706658
6.66041 6.55795 8.89483 -0.314336 -0.847573 0.653829
0.60353 0.93230 5.42458 0.887809 0.107523 -0.539782
2.90948 4.57591 1.22340 0.140341 0.436719 1.115464
4.43310 2.90042 1.21341 0.366777 -1.653493 0.996783
2.42967 2.40516 10.64139 -0.437941 0.200827 0.404532
0.73963 0.84104 2.74533 1.611297 1.336994 0.256099
3.01036 4.64101 3.92085 0.646035 -0.411528 0.469429
4.46467 2.81547 4.00757 0.354960 0.136591 -0.052377
2.31815 2.55562 2.64835 0.599562 -0.480602 0.284584
0.49831 0.88046 0.01078 2.126752 1.062875 -0.306798
3.08832 4.66606 6.54026 -1.652580 -0.159427 -0.485997
4.58964 2.90502 6.62109 -0.209040 0.680203 -0.642318
2.26966 2.49602 5.24370 0.534660 0.216561 1.785994
0.80459 1.29478 7.98191 -2.291496 -1.447441 0.348655
2.86823 4.64002 9.41374 -0.460957 -1.032677 0.219996
4.67673 2.91314 9.36254 -0.974547 0.452330 0.007526
2.49337 2.62192 7.99360 0.237835 0.418415 -0.322443
1.00382 5.34210 5.15737 -2.160474 -2.002500 0.895685
2.68540 0.29730 1.27841 1.904653 -1.995686 0.227545
4.97309 7.43650 1.01027 -0.610413 1.182924 1.068328
2.83902 6.82523 10.61058 0.034800 0.341291 -0.038072
1.09342 5.44607 2.54309 -0.103030 0.451975 0.511952
2.83098 0.25447 3.93172 -0.410584 0.380080 0.211506
5.25101 7.65665 3.74509 0.234984 0.322254 0.987573
2.93845 6.91898 2.60048 -0.432641 -1.086804 -0.363069
0.96527 5.45866 10.68421 -2.424320 -2.613189 0.076644
2.76377 0.28913 6.60711 -0.388038 1.011118 -0.065110
5.08431 7.63610 6.50420 0.221017 -1.465229 -0.865144
2.83799 6.78622 5.22916 -0.802400 0.064920 -0.186593
1.01332 5.29564 7.91151 1.146825 0.679496 -0.468308
2.67260 0.22054 9.23591 -0.347072 0.571822 0.553617
5.13027 7.67867 9.01760 0.624547 -0.727909 1.393774
2.80177 6.86531 7.93734 -0.146635 0.281084 -0.950738
5.08216 0.81632 5.33320 1.453858 0.680519 -0.813588
7.59553 4.71344 1.06627 -0.590027 -0.028315 1.070083
0.32907 3.02349 1.21774 -0.988757 0.309455 1.313083
6.71298 2.34903 0.07346 0.082200 0.281343 0.092045
5.39651 0.92411 2.56197 0.767848 1.937884 -0.623194
7.78184 5.06243 3.76376 1.236221 -0.662814 0.893210
9.06680 3.18106 4.03088 -0.089075 0.757098 -0.763786
6.74389 2.92194 2.72339 0.201492 -0.834441 -1.065875
4.98902 0.82911 10.52218 -0.507677 -1.968529 0.588641
7.49347 4.73896 6.39290 0.995496 0.658686 -0.130756
9.24448 3.47372 6.68000 0.772730 -0.984673 -0.283574
6.69495 2.60855 5.23238 -0.455405 -0.125051 -0.033855
5.38972 0.95709 7.98097 -0.638074 -0.861586 -0.718005
7.73651 4.99545 9.17590 0.842448 -0.710613 -0.746608
9.12070 3.23000 9.39895 0.441827 1.364103 0.201953
6.79555 2.75511 7.93045 1.084497 0.650965 0.450883
5.21908 5.09480 5.25402 -0.211114 -0.127729 -0.927391
7.70338 8.51554 0.48404 -0.502192 0.223437 1.870146
0.86683 7.69433 1.29547 0.176693 -0.147975 -0.223872
6.94243 6.73739 10.45949 -0.610837 -0.711359 0.210897
6.09492 5.88251 2.45278 -0.914583 -0.219126 -1.095033
7.46376 0.54644 4.14495 -1.539926 1.471800 -0.231061
0.88144 7.67882 3.92220 0.426854 -0.603860 0.844591
7.68542 7.68712 2.68704 0.578349 -0.128132 -0.849190
5.13079 4.98642 10.66400 1.183925 1.257090 0.673424
7.38235 0.59161 6.65668 0.030808 0.210383 -0.186462
9.43615 7.59500 6.39082 1.002903 -1.347165 0.424268
7.04772 6.89401 5.23455 0.433639 0.422808 -0.913231
5.93356 5.67693 7.77100 -0.104250 0.497527 0.427280
7.51857 0.68573 9.29561 -0.245596 -0.049428 -0.560794
9.68047 7.67562 9.56724 -0.325607 -0.900802 -0.750428
7.49101 7.56567 7.96203 0.553936 0.518441 0.267835
6.80047 8.94000 0.19779 0.276647 -0.009178 -0.393791
1.52326 4.43654 7.77286 -0.609540 0.431856 0.232718
8.07539 1.03622 1.89089 -1.845688 -1.163002 -0.032153
1.32651 8.42327 7.84594 -0.830540 0.491283 -0.201610
4.95921 4.46557 2.63890 -0.350122 0.484721 -0.035045
4.48785 4.87045 8.23233 0.660329 -0.133084 -0.339030
7.46359 7.92227 1.36565 0.902223 0.846679 -0.479275
6.58721 8.96351 7.90543 -0.388581 0.186622 -0.133070
-----------------------------------------------------------------------------------
total drift: -0.001475 0.000807 0.047524
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.8088241787 eV
energy without entropy= -741.8339380926 energy(sigma->0) = -741.81719548
d Force = 0.1083984E+01[-0.108E+02, 0.130E+02] d Energy = 0.1072362E+01 0.116E-01
d Force = 0.6975042E+02[-0.100E+02, 0.150E+03] d Ewald = 0.9322560E+02-0.235E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 135292 2
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 3326 -------------------------------------------
RANDOM_SEED = 569612804 135934 2
--------------------------------------- Ionic step 3327 -------------------------------------------
RANDOM_SEED = 569612804 136576 2
--------------------------------------- Ionic step 3328 -------------------------------------------
RANDOM_SEED = 569612804 137218 2
--------------------------------------- Ionic step 3329 -------------------------------------------
RANDOM_SEED = 569612804 137860 2
--------------------------------------- Ionic step 3330 -------------------------------------------
RANDOM_SEED = 569612804 138502 2
--------------------------------------- Ionic step 3331 -------------------------------------------
RANDOM_SEED = 569612804 139144 2
--------------------------------------- Ionic step 3332 -------------------------------------------
RANDOM_SEED = 569612804 139786 2
--------------------------------------- Ionic step 3333 -------------------------------------------
RANDOM_SEED = 569612804 140428 2
--------------------------------------- Ionic step 3334 -------------------------------------------
RANDOM_SEED = 569612804 141070 2
--------------------------------------- Ionic step 3335 -------------------------------------------
--------------------------------------------
Iteration 3335( 1) number of electron 520.0000412 magnetization
--------------------------------------------
Iteration 3335( 2) number of electron 520.0000412 magnetization
--------------------------------------------
Iteration 3335( 3) number of electron 520.0000412 magnetization
--------------------------------------------
Iteration 3335( 4) number of electron 520.0000040 magnetization
--------------------------------------------
Iteration 3335( 5) number of electron 520.0000036 magnetization
--------------------------------------------
Iteration 3335( 6) number of electron 520.0000033 magnetization
--------------------------------------------
Iteration 3335( 7) number of electron 520.0000035 magnetization
--------------------------------------------
Iteration 3335( 8) number of electron 520.0000035 magnetization
--------------------------------------------
Iteration 3335( 9) number of electron 520.0000035 magnetization
--------------------------------------------
Iteration 3335( 10) number of electron 520.0000035 magnetization
--------------------------------------------
Iteration 3335( 11) number of electron 520.0000035 magnetization
--------------------------------------------
Iteration 3335( 12) number of electron 520.0000035 magnetization
--------------------------------------------
Iteration 3335( 13) number of electron 520.0000035 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -11.5766374 -0.5416394 -10.1297629 12.7532561 8.3809187 4.4895224
in kB -21.6592695 -1.0133784 -18.9522447 23.8606603 15.6802507 8.3996563
external PRESSURE = -13.8749642 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.37 kB
total pressure = -6.51 kB
Total+kin. -13.952 6.190 -11.759 24.710 16.051 7.982
energy-cutoff : 400.00
volume of cell : 856.35
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.82114 3.91771 10.60094 -0.248720 -0.530671 1.582836
1.52220 1.62628 1.40610 -0.139651 0.668331 -1.267105
3.68449 3.70467 2.61833 -2.560594 -1.097648 0.252181
1.44599 1.71100 4.02045 1.137456 0.710587 -0.593813
3.98240 3.95094 5.30889 -0.880682 0.783260 -1.242251
1.57302 1.73847 6.66634 -0.712314 1.593886 0.921905
3.81694 3.77413 8.04600 -1.101763 -0.123352 -2.301442
1.65250 1.81915 9.37361 -2.882031 -0.002638 -2.719626
4.48701 8.61099 10.46282 1.299851 -0.778306 2.247499
1.96753 6.11744 1.29019 0.058822 -0.199669 -0.635771
4.11601 8.11451 2.60865 -0.289678 0.451549 -1.480495
1.98592 5.99351 3.90164 0.187901 1.116913 0.984976
4.66708 8.68887 5.24449 -0.654956 -0.397920 -0.296568
1.87658 6.21238 6.48610 0.283080 -0.359138 -1.287182
3.96154 8.06285 7.84542 2.099019 0.973634 -0.167489
1.92771 6.18759 9.36533 -0.281816 -0.923251 0.381542
8.74748 4.38514 10.56763 -0.676395 0.021618 0.542653
5.92685 2.11544 1.42814 0.360679 0.550064 -1.786395
8.18585 3.93830 2.48120 -1.050549 -0.425691 1.786974
5.82356 1.79102 3.98898 1.838358 -0.052466 -0.082769
8.72184 4.32339 5.21718 -0.602058 -0.167717 0.076892
6.03502 1.95441 6.60163 1.089770 -0.686713 -1.971201
8.02361 3.93801 7.91277 2.781229 -0.262153 -0.917456
6.04529 1.71695 9.33725 -0.412854 0.159720 1.379485
9.35592 8.81786 10.68559 -0.923294 0.277289 -0.606591
5.97232 5.87391 0.81918 0.237385 0.611026 0.747886
9.02991 8.83376 2.79006 0.851235 -1.129207 -0.379953
6.71592 6.56627 3.67133 1.746205 0.560755 -1.692177
9.21995 8.91609 5.28162 -0.344024 -1.317802 2.067112
6.18474 5.96675 6.18070 0.365759 0.145669 -0.275393
8.86878 8.52980 7.94817 1.911861 1.096705 -0.776773
6.64075 6.52008 8.91290 1.141546 0.899173 -0.487206
0.64111 0.92806 5.36693 0.396966 -0.123727 -0.079061
2.84768 4.52240 1.25837 0.136846 0.783525 -1.312674
4.46351 2.87879 1.27054 -0.290150 0.015258 -1.756734
2.39395 2.52815 10.67026 1.043193 -0.214704 0.565974
0.70369 0.82152 2.72200 0.167925 1.001352 0.236403
2.99140 4.56852 4.00885 -0.504185 0.819586 -0.011734
4.46861 2.85917 3.97861 0.386177 0.001556 0.266227
2.29828 2.52517 2.62541 0.455674 -0.528146 0.713073
0.58207 1.03162 0.03766 -0.849352 -3.164477 -0.986380
3.07748 4.72785 6.54833 -0.706799 0.148625 0.825131
4.62842 2.99351 6.53235 0.195904 -0.871404 2.024631
2.27847 2.51619 5.25796 0.403146 -0.545109 1.627299
0.71539 1.28688 8.05376 1.869709 0.942192 -0.300853
2.79511 4.59367 9.35181 0.673788 0.685971 0.275030
4.62008 2.90955 9.28679 0.020432 -1.099958 1.849610
2.50478 2.65861 7.97686 0.314292 -0.977494 -0.134181
0.94176 5.24724 5.18970 1.276391 1.403177 -0.363060
2.69372 0.26837 1.31368 0.116420 0.151543 -0.393191
4.95306 7.54077 1.08482 0.684005 -0.686247 0.238176
2.88436 6.82559 10.63496 -1.092054 -0.287974 -0.281664
1.10477 5.47822 2.55301 -0.874246 0.053411 1.009002
2.85793 0.41922 3.96612 0.190451 -2.059206 -0.556422
5.22423 7.62913 3.85798 -0.595210 0.752503 -0.252550
3.03248 6.79193 2.59232 -0.152066 0.824299 0.525375
0.85063 5.39854 10.64792 1.893016 1.044877 0.622832
2.74147 0.30306 6.59296 0.554006 -0.326738 0.883031
5.15779 7.60118 6.50689 -1.702080 0.124699 0.180817
2.76216 6.92659 5.22194 -0.148725 -1.706895 -0.274198
1.04786 5.41772 7.83733 1.537248 -0.233013 0.719729
2.62000 0.19355 9.24727 0.281776 0.512842 -0.123762
5.11438 7.52544 9.14304 -1.616061 1.102322 -1.098603
2.82181 6.90963 7.93640 -0.489151 -0.808270 -0.287246
5.08844 0.84056 5.27475 0.625849 0.091018 0.137794
7.51693 4.66382 1.04720 0.125825 0.897852 -0.751581
9.14804 3.15500 1.34729 0.597215 1.091151 -0.298359
6.80595 2.41330 10.69045 -1.373461 0.106572 1.350839
5.36029 1.01849 2.47242 0.121339 -1.013315 2.048579
7.78523 5.04294 3.76300 0.256189 -0.105239 0.542267
9.16022 3.25987 3.97569 -0.474402 -0.553592 -0.722684
6.72748 2.96037 2.63057 0.951089 -0.441442 0.362624
4.96979 0.72794 10.45795 0.377312 0.282254 -0.738394
7.57304 4.79640 6.37869 -0.422147 0.544666 0.459366
9.27308 3.45430 6.69981 -0.614897 -0.753388 -0.288479
6.73461 2.60338 5.20493 -1.149956 0.270612 0.868410
5.37530 0.93563 7.87455 -0.405149 0.495382 0.365781
7.92126 5.12553 9.12136 -2.419485 0.192420 -1.133628
9.15228 3.36134 9.34384 0.601887 -0.848679 0.117160
6.76991 2.85144 7.96245 -0.105977 -0.757108 0.058300
5.23841 5.07980 5.22703 0.078163 0.573905 -0.550408
7.73148 8.51241 0.53670 1.614591 -0.510535 1.296679
0.93805 7.72907 1.35358 -0.080858 0.267519 -1.098060
6.96235 6.72697 10.44726 -0.705615 -0.604118 1.574521
6.02318 5.82899 2.42209 -0.578847 0.373131 -0.438809
7.39629 0.66178 4.10769 -0.196850 -0.128331 -0.227034
0.90559 7.75970 3.96424 -0.228877 -0.529757 -0.274481
7.75497 7.59153 2.74455 -0.988267 -0.162674 -0.548479
5.09226 5.04305 10.59808 -0.187353 -0.211350 0.267898
7.45553 0.61444 6.57873 -0.558757 -0.128997 0.826618
9.53808 7.54978 6.41547 -1.132403 0.712053 -0.856213
7.11206 6.92448 5.21196 -0.079128 -0.007917 0.145312
5.96954 5.69447 7.72592 0.144990 0.200666 0.831708
7.52106 0.71298 9.23419 0.235943 -0.706055 -0.199342
0.73654 7.43716 9.42211 -0.418807 0.714341 1.311415
7.47756 7.65192 8.01205 -0.946580 -0.905100 0.518888
6.84457 8.77174 0.22427 -0.709350 0.568481 -1.030509
1.61769 4.58492 7.81323 -1.180819 -0.007286 0.038538
7.55503 0.81513 1.87412 0.620801 0.589255 0.024318
1.36504 8.50502 7.76239 -1.215724 0.000939 0.193139
4.61802 4.63929 2.57014 2.107327 1.780262 0.061498
4.73323 4.75657 8.28431 0.092608 0.764569 -0.362012
7.50894 7.96399 1.67975 0.247680 -0.528855 0.018373
6.57664 8.93252 7.86038 0.168207 -0.510913 -0.256926
-----------------------------------------------------------------------------------
total drift: -0.000623 0.002614 -0.001067
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.3923107776 eV
energy without entropy= -741.4041397661 energy(sigma->0) = -741.39625377
d Force =-0.2279873E+00[-0.100E+02, 0.959E+01] d Energy =-0.4165134E+00 0.189E+00
d Force = 0.5354298E+02[-0.192E+02, 0.126E+03] d Ewald = 0.6897590E+02-0.154E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 141712 2
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 3336 -------------------------------------------
RANDOM_SEED = 569612804 142354 2
--------------------------------------- Ionic step 3337 -------------------------------------------
RANDOM_SEED = 569612804 142996 2
--------------------------------------- Ionic step 3338 -------------------------------------------
RANDOM_SEED = 569612804 143638 2
--------------------------------------- Ionic step 3339 -------------------------------------------
RANDOM_SEED = 569612804 144280 2
--------------------------------------- Ionic step 3340 -------------------------------------------
RANDOM_SEED = 569612804 144922 2
--------------------------------------- Ionic step 3341 -------------------------------------------
RANDOM_SEED = 569612804 145564 2
--------------------------------------- Ionic step 3342 -------------------------------------------
RANDOM_SEED = 569612804 146206 2
--------------------------------------- Ionic step 3343 -------------------------------------------
RANDOM_SEED = 569612804 146848 2
--------------------------------------- Ionic step 3344 -------------------------------------------
RANDOM_SEED = 569612804 147490 2
--------------------------------------- Ionic step 3345 -------------------------------------------
--------------------------------------------
Iteration 3345( 1) number of electron 520.0000035 magnetization
--------------------------------------------
Iteration 3345( 2) number of electron 520.0000035 magnetization
--------------------------------------------
Iteration 3345( 3) number of electron 520.0000035 magnetization
--------------------------------------------
Iteration 3345( 4) number of electron 519.9999764 magnetization
--------------------------------------------
Iteration 3345( 5) number of electron 519.9999767 magnetization
--------------------------------------------
Iteration 3345( 6) number of electron 519.9999767 magnetization
--------------------------------------------
Iteration 3345( 7) number of electron 519.9999766 magnetization
--------------------------------------------
Iteration 3345( 8) number of electron 519.9999766 magnetization
--------------------------------------------
Iteration 3345( 9) number of electron 519.9999767 magnetization
--------------------------------------------
Iteration 3345( 10) number of electron 519.9999767 magnetization
--------------------------------------------
Iteration 3345( 11) number of electron 519.9999766 magnetization
--------------------------------------------
Iteration 3345( 12) number of electron 519.9999766 magnetization
--------------------------------------------
Iteration 3345( 13) number of electron 519.9999766 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 4.9515982 1.6514673 13.3477535 12.1180244 -1.8802825 -0.8316726
in kB 9.2819480 3.0957346 25.0208413 22.7156702 -3.5246568 -1.5590000
external PRESSURE = 12.4661746 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.59 kB
total pressure = 19.05 kB
Total+kin. 16.687 9.516 30.957 22.480 -3.819 -0.706
energy-cutoff : 400.00
volume of cell : 854.71
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.81733 3.90801 10.68594 -0.119254 -0.488582 -1.119900
1.44494 1.67733 1.33224 0.900284 -0.347847 -0.405399
3.63227 3.72403 2.65869 -0.623376 -0.812781 0.251087
1.52839 1.73347 4.02952 0.107092 0.084480 0.158643
3.95050 3.96684 5.36222 -0.301681 -0.491825 -1.027219
1.56212 1.72670 6.75014 0.048472 0.725208 -1.596570
3.75688 3.79157 8.01803 1.052967 1.127349 0.896518
1.59751 1.80467 9.32364 0.146999 -0.519459 1.547488
4.53944 8.56985 10.53116 -0.367990 1.643080 0.110028
1.90231 6.12632 1.28792 0.036436 -0.035588 1.801314
4.12182 8.12939 2.57005 0.507838 0.022774 -0.743466
2.06610 6.11312 3.92416 -1.892421 -1.889389 -1.403908
4.63485 8.69136 5.23347 0.542427 -0.139630 -0.066320
1.90082 6.15466 6.45616 -1.416546 -0.871167 1.215625
4.03629 8.11636 7.90994 -2.009751 -0.715351 -0.568926
1.99071 6.16291 9.41889 -0.682720 0.082336 -1.652363
8.75538 4.42860 10.55117 -0.608548 1.683634 1.530642
5.91572 2.09982 1.41258 -1.142153 -0.778266 1.766582
8.07163 3.91523 2.53425 2.700065 1.751995 0.520325
5.89540 1.75450 4.03258 0.510853 1.140079 -1.108057
8.68122 4.35539 5.19243 1.103559 0.386275 2.016569
6.08314 1.89834 6.53647 -0.652877 0.137830 2.179080
8.11218 3.95993 7.90664 -1.363260 -1.085570 -0.850947
6.06537 1.75004 9.35068 -0.803442 0.821220 0.360272
9.28070 8.80309 10.62471 -0.359668 0.764871 1.152794
5.97590 5.81315 0.85915 0.127469 0.870706 -1.703851
9.06215 8.85086 2.76231 0.073380 -0.657740 0.081932
6.69969 6.45098 3.70046 0.386788 1.815084 -1.592447
9.15188 8.83650 5.37667 0.491074 2.161260 -1.551263
6.15720 6.02123 6.19825 -0.321610 -0.672168 2.915534
8.92633 8.56311 7.98312 -0.068899 0.323507 0.816067
6.67852 6.56354 8.97891 0.573795 -0.609755 1.099051
0.78073 0.76996 5.32049 -1.041822 0.549498 1.191585
2.88484 4.58350 1.22231 -0.651871 0.058549 1.731099
4.48245 2.87572 1.23727 -0.603409 0.240889 -0.237335
2.33279 2.42786 0.01997 -1.161111 -0.386218 -0.726619
0.65946 1.00230 2.71350 -0.113841 -1.019307 -0.478164
2.90311 4.51988 4.03300 0.560050 0.960853 0.320278
4.48324 2.82749 4.03373 -0.032716 1.416484 0.463389
2.38546 2.49364 2.63025 -0.936150 -0.419487 0.183598
0.67755 0.89221 10.63759 -0.309962 1.332420 0.942158
2.95686 4.73342 6.61213 1.201247 -1.758698 -0.942596
4.64114 2.97020 6.69180 -1.046540 1.197129 -1.053898
2.29033 2.49156 5.39878 0.585589 -0.474685 -0.474025
0.74334 1.26616 8.06738 -1.297919 -1.230349 -0.801543
2.80471 4.64525 9.42913 -0.155791 -0.794969 -0.265579
4.52133 2.90787 9.37988 0.838165 0.523593 0.235762
2.51172 2.55632 8.05288 0.512637 1.237868 -0.956121
0.94573 5.29606 5.18439 -0.037891 -0.007278 0.665458
2.67311 0.18355 1.25952 0.012436 1.421340 0.002538
4.96425 7.50070 1.07957 0.534277 -0.197167 0.662161
2.79983 6.81195 10.68533 1.458456 1.344567 -0.504179
1.08345 5.56345 2.70060 0.173130 0.105755 -1.997372
2.82733 0.33516 3.85667 0.091695 -0.557916 1.236447
5.24961 7.66826 3.87663 -0.512512 0.193216 -0.335850
3.06538 6.82720 2.65004 -0.685618 0.171148 0.104073
0.89009 5.41591 0.06391 -2.343521 -1.973662 -1.354357
2.83552 0.31150 6.70479 -0.338586 0.946588 -1.394964
5.04368 7.53766 6.48938 0.126838 0.259251 -0.170162
2.72367 6.78418 5.21383 2.451950 2.177696 0.632215
1.09551 5.42820 7.82163 -1.095127 -0.724051 1.906618
2.58842 0.29069 9.28403 2.182910 -1.669297 -0.068002
4.98200 7.51072 9.11913 1.234330 0.439902 1.048923
2.78445 6.88668 7.91127 1.201764 1.180878 0.204345
5.09581 0.90167 5.21839 -0.843811 -2.247484 2.521577
7.48633 4.80204 0.98212 0.872749 -0.995788 1.239531
9.04772 3.19597 1.34399 1.534643 0.936182 -1.318720
6.74017 2.31246 0.08337 -0.022038 0.605012 -1.787709
5.31653 1.06883 2.59273 0.974983 -0.269628 -0.911192
7.84257 5.09813 3.88580 -1.789466 -1.323423 -2.917737
9.11226 3.23658 4.03480 -0.001525 -0.354190 -1.089011
6.81864 2.97755 2.57400 -2.812677 -2.134716 1.004660
5.06049 0.70974 10.30332 -1.172230 -1.212808 1.026019
7.61473 4.80673 6.43669 -0.636484 0.718260 -0.294399
9.19359 3.34507 6.73260 0.973142 -0.163540 -1.016862
6.68652 2.68383 5.25152 0.065056 0.283596 -0.397648
5.30322 1.00106 7.88447 1.060302 -1.930603 -0.242764
7.87270 5.16516 9.09280 -0.166421 -0.500994 1.013206
9.14042 3.37556 9.32992 0.838766 -0.277033 0.613347
6.76397 2.87003 7.96431 0.874902 -0.463863 0.664544
5.17354 5.17991 5.25993 -0.478903 -0.906463 -0.798842
7.74875 8.51772 0.64156 2.583242 0.555644 0.683378
0.98799 7.74424 1.29708 -1.000526 0.533523 1.179924
6.95008 6.80024 10.58942 -1.306333 -1.090205 -2.560828
5.90247 5.86160 2.40375 0.896425 -0.330333 3.308076
7.32859 0.72978 4.12049 1.172116 -1.511202 0.336357
0.81230 7.80721 3.96066 1.153904 -1.163830 0.384340
7.69352 7.49481 2.78183 0.432832 0.149544 0.696186
5.02096 5.07563 10.66218 0.796151 -0.036650 -0.216360
7.43104 0.61150 6.67368 -0.390423 0.551067 -1.282512
9.47496 7.59688 6.35657 -0.312748 -1.912233 0.459057
7.13112 6.82842 5.22755 0.157986 1.836009 -0.139245
6.02961 5.71763 7.78421 -0.324642 0.529001 -0.457224
7.54402 0.76684 9.25708 0.116691 -0.952460 -0.884325
9.66670 7.73921 9.46526 0.547854 -2.081506 0.467398
7.53914 7.63333 8.15973 -0.374909 1.051645 -0.826250
6.99703 8.68322 0.09395 -1.689763 0.412522 -0.928697
1.24712 4.43544 7.84714 0.344703 0.989336 -0.290159
7.48163 0.83055 1.96790 0.297762 0.746916 -0.651029
1.37455 8.29258 7.73284 0.246960 1.363209 0.033921
4.67197 4.60586 2.66702 0.891752 0.679909 -0.023952
4.51349 5.04093 8.23924 -0.458592 -1.578530 -0.444922
7.48452 7.65009 1.82366 -0.346166 0.243873 -0.807407
6.47396 8.94085 7.95045 -0.080729 1.267366 -0.163121
-----------------------------------------------------------------------------------
total drift: 0.000925 -0.013753 -0.020597
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.4485472125 eV
energy without entropy= -740.4614750013 energy(sigma->0) = -740.45285648
d Force =-0.1296353E+01[-0.130E+02, 0.104E+02] d Energy =-0.9437636E+00-0.353E+00
d Force =-0.7986314E+02[-0.163E+03, 0.287E+01] d Ewald =-0.6234921E+02-0.175E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 148132 2
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 3346 -------------------------------------------
RANDOM_SEED = 569612804 148774 2
--------------------------------------- Ionic step 3347 -------------------------------------------
RANDOM_SEED = 569612804 149416 2
--------------------------------------- Ionic step 3348 -------------------------------------------
RANDOM_SEED = 569612804 150058 2
--------------------------------------- Ionic step 3349 -------------------------------------------
RANDOM_SEED = 569612804 150700 2
--------------------------------------- Ionic step 3350 -------------------------------------------
RANDOM_SEED = 569612804 151342 2
--------------------------------------- Ionic step 3351 -------------------------------------------
RANDOM_SEED = 569612804 151984 2
--------------------------------------- Ionic step 3352 -------------------------------------------
RANDOM_SEED = 569612804 152626 2
--------------------------------------- Ionic step 3353 -------------------------------------------
RANDOM_SEED = 569612804 153268 2
--------------------------------------- Ionic step 3354 -------------------------------------------
RANDOM_SEED = 569612804 153910 2
--------------------------------------- Ionic step 3355 -------------------------------------------
RANDOM_SEED = 569612804 154552 2
--------------------------------------- Ionic step 3356 -------------------------------------------
RANDOM_SEED = 569612804 155194 2
--------------------------------------- Ionic step 3357 -------------------------------------------
RANDOM_SEED = 569612804 155836 2
--------------------------------------- Ionic step 3358 -------------------------------------------
RANDOM_SEED = 569612804 156478 2
--------------------------------------- Ionic step 3359 -------------------------------------------
RANDOM_SEED = 569612804 157120 2
--------------------------------------- Ionic step 3360 -------------------------------------------
RANDOM_SEED = 569612804 157762 2
--------------------------------------- Ionic step 3361 -------------------------------------------
RANDOM_SEED = 569612804 158404 2
--------------------------------------- Ionic step 3362 -------------------------------------------
RANDOM_SEED = 569612804 159046 2
--------------------------------------- Ionic step 3363 -------------------------------------------
RANDOM_SEED = 569612804 159688 2
--------------------------------------- Ionic step 3364 -------------------------------------------
RANDOM_SEED = 569612804 160330 2
--------------------------------------- Ionic step 3365 -------------------------------------------
RANDOM_SEED = 569612804 160972 2
--------------------------------------- Ionic step 3366 -------------------------------------------
RANDOM_SEED = 569612804 161614 2
--------------------------------------- Ionic step 3367 -------------------------------------------
--------------------------------------------
Iteration 3367( 1) number of electron 519.9999766 magnetization
--------------------------------------------
Iteration 3367( 2) number of electron 519.9999766 magnetization
--------------------------------------------
Iteration 3367( 3) number of electron 519.9999766 magnetization
--------------------------------------------
Iteration 3367( 4) number of electron 520.0000048 magnetization
--------------------------------------------
Iteration 3367( 5) number of electron 520.0000049 magnetization
--------------------------------------------
Iteration 3367( 6) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 3367( 7) number of electron 520.0000050 magnetization
--------------------------------------------
Iteration 3367( 8) number of electron 520.0000049 magnetization
--------------------------------------------
Iteration 3367( 9) number of electron 520.0000049 magnetization
--------------------------------------------
Iteration 3367( 10) number of electron 520.0000049 magnetization
--------------------------------------------
Iteration 3367( 11) number of electron 520.0000049 magnetization
--------------------------------------------
Iteration 3367( 12) number of electron 520.0000049 magnetization
--------------------------------------------
Iteration 3367( 13) number of electron 520.0000049 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -0.6030488 -4.3242411 -8.2554592 4.3115042 -14.7428822 -2.1073199
in kB -1.1298240 -8.1015525 -15.4667686 8.0776897 -27.6210857 -3.9481061
external PRESSURE = -8.2327150 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.97 kB
total pressure = -1.27 kB
Total+kin. 5.875 -0.260 -9.414 7.362 -27.432 -2.866
energy-cutoff : 400.00
volume of cell : 855.17
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.83186 3.98585 10.72807 0.547879 -0.663742 -1.077354
1.49928 1.73414 1.36153 -0.468098 -0.885080 -1.291196
3.61981 3.73083 2.71245 0.232820 0.564443 -1.470202
1.52561 1.78111 3.97622 0.083027 -1.427411 0.075172
3.94367 3.92780 5.35843 -0.006853 1.502877 0.086925
1.60634 1.78651 6.67094 -0.019882 0.816588 -1.326518
3.79041 3.76361 8.02237 0.611915 0.854621 0.341046
1.49414 1.79238 9.31406 0.353674 0.326136 1.098851
4.40309 8.64797 10.62757 1.801671 -0.552388 0.198790
1.79725 6.24205 1.24930 0.854418 -0.613410 2.470187
4.18575 8.14196 2.62730 -0.654596 0.966832 -0.628358
1.93902 6.14653 3.94787 0.548400 -0.029578 0.114897
4.67353 8.78769 5.26551 0.169795 -0.673642 0.029586
1.85194 6.17825 6.50608 -0.850819 -1.442593 1.543389
4.00340 8.10912 7.90035 0.398728 -0.341890 -0.154094
1.88312 6.20016 9.42864 1.328533 -0.124057 -0.530302
8.64252 4.47714 10.62953 1.471045 0.629600 0.057238
5.84851 2.06155 1.35175 -0.800576 -1.058084 3.108382
8.16228 3.90909 2.59998 0.348074 0.496731 0.056312
5.98804 1.96116 4.11017 -0.505797 -2.844073 -3.386289
8.59905 4.47251 5.22146 0.507541 0.151535 0.618198
6.05489 1.87586 6.63705 -0.794106 -0.523687 1.087030
8.15152 3.91018 7.95309 -1.111660 0.669950 -1.277153
6.02510 1.81956 9.36013 -1.593131 0.100243 -0.570495
9.15787 8.86282 10.58299 2.879891 1.137758 1.235373
6.02072 5.78566 1.06666 0.173580 1.396195 -0.779551
9.05412 8.76977 2.86009 -0.384087 0.984092 -0.510698
6.81243 6.73387 3.63104 -0.626497 -0.440089 4.153180
9.24121 8.91238 5.40406 -1.114889 0.746750 0.751350
6.06922 6.12942 6.30251 0.451113 -0.996629 -1.653721
8.83282 8.62059 7.94308 -1.480578 -1.660066 1.080433
6.64891 6.63952 9.04559 -1.153119 -1.400098 0.081289
0.76326 0.89031 5.26982 -1.090907 -0.219840 1.620370
2.80849 4.50629 1.21870 -0.575280 1.473948 2.267614
4.40770 2.80151 1.21926 -0.868728 0.977351 0.342318
2.35348 2.43711 10.69311 -0.317349 -0.300974 -1.123936
0.66667 0.93272 2.68328 1.064282 0.278719 0.123244
3.00930 4.67837 4.04297 -0.421810 -0.018609 -0.469763
4.50040 2.85066 4.04131 0.229239 1.260175 0.501183
2.35581 2.51442 2.67666 0.244898 0.095898 -0.472755
0.49767 0.99629 10.63470 0.701120 -0.929702 0.058210
2.94583 4.70917 6.62563 0.287997 -1.327289 0.022349
4.65330 2.98450 6.70221 -0.977210 -0.095601 -0.481119
2.44020 2.49068 5.23421 -0.781422 0.052357 2.093262
0.64478 1.34321 7.97065 0.817044 0.732905 -0.601569
2.83677 4.74857 9.50767 0.389527 -1.248893 -1.185585
4.59561 2.92768 9.35499 -0.293905 0.303559 0.858534
2.52512 2.60188 8.05037 -1.088317 -0.116031 -0.886798
0.94989 5.33853 5.18896 -0.833364 -0.483685 0.676978
2.71666 0.31105 1.22525 -0.282339 -0.220832 0.102325
5.17104 7.65327 1.19370 -2.273557 -0.049737 0.632887
2.83092 6.93136 10.67020 -0.357866 0.436189 0.468547
0.99764 5.56369 2.64814 1.154597 0.335188 -0.733187
2.79732 0.34323 3.91956 -0.245352 0.239763 -0.701674
5.17900 7.74230 3.93757 1.298453 -0.278896 -0.363023
2.92685 7.02974 2.64646 -0.203459 -1.334856 0.242108
0.90109 5.50330 10.72859 -1.455722 -1.572262 0.623791
2.79242 0.32625 6.54734 -0.176082 0.205074 1.011619
5.15230 7.63423 6.49748 -2.310497 0.457513 1.193613
2.69730 6.85404 5.34775 1.611902 0.978392 -1.629444
1.01028 5.38885 7.90318 0.284794 -0.367966 1.122803
2.68905 0.26488 9.10264 -0.598540 0.444581 1.595062
5.06270 7.58035 9.16459 -0.142601 0.773091 0.954962
2.77516 6.90267 7.96338 0.007971 0.821328 -0.213800
5.16512 0.84072 5.30835 0.417597 0.943051 0.368511
7.50181 4.72820 1.13761 -0.534939 0.502336 1.641988
9.21765 3.33070 1.32079 -0.578194 0.428808 -0.281930
6.65504 2.52813 10.70550 2.003467 0.388977 0.516343
5.42764 1.04487 2.63273 0.019834 0.436883 -0.469049
7.71821 5.10712 3.88589 0.188403 -1.074195 -1.259841
9.12569 3.30675 3.90813 -0.171932 0.437637 1.092477
6.83353 2.88001 2.64743 -0.501544 0.179017 0.367580
5.01504 0.80359 10.53509 -0.047095 -0.732929 -0.700334
7.54954 4.93724 6.53916 1.677507 -1.042305 -0.474312
9.20727 3.41459 6.47824 0.149344 -0.303144 2.002056
6.64914 2.71532 5.40745 1.629631 1.160744 -1.723943
5.34853 0.97872 7.94708 -0.153204 -0.644483 -0.102313
7.73426 5.08005 9.23940 0.210122 -0.559697 -0.856552
9.17375 3.41866 9.41953 0.277908 -0.159729 -1.238695
6.88319 2.74028 8.02280 0.351697 0.998627 -0.024685
5.15488 5.13889 5.38530 -0.197645 -0.165334 -0.187740
7.70007 8.53526 0.58319 -1.137944 1.545774 -0.952725
0.87957 7.75673 1.45310 0.017028 0.302558 -1.955015
6.91018 6.67042 10.65442 0.271103 0.633100 -1.396327
5.85216 5.90502 2.66071 0.388661 -0.375809 -1.191125
7.36859 0.66492 4.13812 1.294949 -0.625297 0.411883
0.88317 7.67334 4.15699 -0.329580 0.746983 -2.046212
7.78389 7.57170 2.72459 0.442928 0.812660 -0.165370
5.06239 5.00512 0.09748 -1.388658 -1.124876 -0.491198
7.41377 0.64950 6.63913 -0.160727 1.376710 -1.806239
9.28721 7.58654 6.49637 1.672977 -0.176291 -0.302056
7.07677 6.96872 5.29319 -0.062055 0.047073 -1.960097
5.95206 5.77607 7.83616 0.083470 0.981023 2.189194
7.44696 0.68245 9.21525 0.101803 0.192014 -0.077779
9.56629 7.65067 9.56781 -0.202973 0.188742 -1.038888
7.36810 7.75496 8.07994 0.657468 -0.145343 0.865769
6.74860 8.95610 0.33492 -0.621265 0.003596 -0.687110
1.50332 4.51925 7.95977 -0.263746 0.352601 -0.197492
7.60623 0.93985 2.00787 0.059051 -0.521396 -0.797261
1.24035 8.52133 7.93212 1.801430 0.118313 0.032601
4.72582 4.59877 2.59347 -0.056697 -0.359116 -0.182181
4.66186 4.83768 8.27494 -0.461176 -0.048137 -0.339154
7.61245 8.08299 1.42617 -0.367298 -1.507459 2.014577
6.61581 8.96728 8.00945 -0.479538 -0.172629 0.275363
-----------------------------------------------------------------------------------
total drift: -0.004897 0.007750 0.053545
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.1873142017 eV
energy without entropy= -741.1989729634 energy(sigma->0) = -741.19120046
d Force = 0.2586462E+00[-0.121E+02, 0.126E+02] d Energy = 0.7387670E+00-0.480E+00
d Force = 0.3207406E+02[-0.800E+02, 0.144E+03] d Ewald = 0.2908123E+02 0.299E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 162256 2
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 3368 -------------------------------------------
RANDOM_SEED = 569612804 162898 2
--------------------------------------- Ionic step 3369 -------------------------------------------
RANDOM_SEED = 569612804 163540 2
--------------------------------------- Ionic step 3370 -------------------------------------------
RANDOM_SEED = 569612804 164182 2
--------------------------------------- Ionic step 3371 -------------------------------------------
RANDOM_SEED = 569612804 164824 2
--------------------------------------- Ionic step 3372 -------------------------------------------
RANDOM_SEED = 569612804 165466 2
--------------------------------------- Ionic step 3373 -------------------------------------------
RANDOM_SEED = 569612804 166108 2
--------------------------------------- Ionic step 3374 -------------------------------------------
RANDOM_SEED = 569612804 166750 2
--------------------------------------- Ionic step 3375 -------------------------------------------
RANDOM_SEED = 569612804 167392 2
--------------------------------------- Ionic step 3376 -------------------------------------------
RANDOM_SEED = 569612804 168034 2
--------------------------------------- Ionic step 3377 -------------------------------------------
RANDOM_SEED = 569612804 168676 2
--------------------------------------- Ionic step 3378 -------------------------------------------
RANDOM_SEED = 569612804 169318 2
--------------------------------------- Ionic step 3379 -------------------------------------------
RANDOM_SEED = 569612804 169960 2
--------------------------------------- Ionic step 3380 -------------------------------------------
RANDOM_SEED = 569612804 170602 2
--------------------------------------- Ionic step 3381 -------------------------------------------
RANDOM_SEED = 569612804 171244 2
--------------------------------------- Ionic step 3382 -------------------------------------------
RANDOM_SEED = 569612804 171886 2
--------------------------------------- Ionic step 3383 -------------------------------------------
RANDOM_SEED = 569612804 172528 2
--------------------------------------- Ionic step 3384 -------------------------------------------
RANDOM_SEED = 569612804 173170 2
--------------------------------------- Ionic step 3385 -------------------------------------------
RANDOM_SEED = 569612804 173812 2
--------------------------------------- Ionic step 3386 -------------------------------------------
RANDOM_SEED = 569612804 174454 2
--------------------------------------- Ionic step 3387 -------------------------------------------
RANDOM_SEED = 569612804 175096 2
--------------------------------------- Ionic step 3388 -------------------------------------------
RANDOM_SEED = 569612804 175738 2
--------------------------------------- Ionic step 3389 -------------------------------------------
RANDOM_SEED = 569612804 176380 2
--------------------------------------- Ionic step 3390 -------------------------------------------
RANDOM_SEED = 569612804 177022 2
--------------------------------------- Ionic step 3391 -------------------------------------------
RANDOM_SEED = 569612804 177664 2
--------------------------------------- Ionic step 3392 -------------------------------------------
RANDOM_SEED = 569612804 178306 2
--------------------------------------- Ionic step 3393 -------------------------------------------
RANDOM_SEED = 569612804 178948 2
--------------------------------------- Ionic step 3394 -------------------------------------------
--------------------------------------------
Iteration 3394( 1) number of electron 520.0000049 magnetization
--------------------------------------------
Iteration 3394( 2) number of electron 520.0000049 magnetization
--------------------------------------------
Iteration 3394( 3) number of electron 520.0000049 magnetization
--------------------------------------------
Iteration 3394( 4) number of electron 520.0000626 magnetization
--------------------------------------------
Iteration 3394( 5) number of electron 520.0000624 magnetization
--------------------------------------------
Iteration 3394( 6) number of electron 520.0000623 magnetization
--------------------------------------------
Iteration 3394( 7) number of electron 520.0000624 magnetization
--------------------------------------------
Iteration 3394( 8) number of electron 520.0000624 magnetization
--------------------------------------------
Iteration 3394( 9) number of electron 520.0000624 magnetization
--------------------------------------------
Iteration 3394( 10) number of electron 520.0000624 magnetization
--------------------------------------------
Iteration 3394( 11) number of electron 520.0000624 magnetization
--------------------------------------------
Iteration 3394( 12) number of electron 520.0000624 magnetization
--------------------------------------------
Iteration 3394( 13) number of electron 520.0000624 magnetization
--------------------------------------------
Iteration 3394( 14) number of electron 520.0000624 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -5.8417108 5.7730412 -21.3345395 9.9099617 -17.2636260 10.5186343
in kB -10.9347640 10.8062254 -39.9349032 18.5498900 -32.3147933 19.6892293
external PRESSURE = -13.3544806 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 5.80 kB
total pressure = -7.56 kB
Total+kin. -4.561 15.816 -33.932 17.970 -32.360 19.102
energy-cutoff : 400.00
volume of cell : 855.94
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.82369 4.05688 10.69804 0.840108 -2.226453 0.548711
1.40033 1.69044 1.23311 -0.153163 0.092532 0.410942
3.61402 3.81731 2.68116 0.645516 -0.567600 -0.752314
1.62781 1.70258 3.88022 -1.394183 -0.036825 2.495072
3.88598 4.07732 5.31555 1.255298 -0.288557 0.723579
1.54737 1.86085 6.63918 0.129851 -0.332197 -0.883735
3.79200 3.75859 8.02503 -0.191770 -0.784727 -0.700187
1.63192 1.75978 9.28787 -2.132348 0.947824 -0.637619
4.47883 8.66857 10.70645 -0.684299 1.467144 -1.663186
1.90248 6.19671 1.32596 -1.269636 0.022193 0.916092
4.09819 8.18158 2.62526 0.515235 2.206123 1.929511
1.94750 6.23790 3.93354 -0.620943 0.685336 3.319748
4.73837 8.80398 5.34622 -0.525489 0.067544 -0.539207
1.87477 6.22696 6.58773 -1.162687 -1.011567 -1.065781
3.91303 8.19622 7.95733 0.540185 0.796831 0.020636
1.84080 6.12531 9.44802 0.205115 1.275723 0.334144
8.61963 4.49434 10.66945 0.474767 -0.173372 -0.575569
5.82631 2.06537 1.38187 -0.538801 0.493091 1.646464
8.05052 3.92328 2.60743 0.791643 1.514047 1.785340
5.94199 1.92639 4.03610 0.678612 -0.968426 -0.706968
8.57869 4.40675 5.27724 0.955023 1.006506 -2.427689
6.05190 2.00919 6.64011 -0.167245 -0.556577 -1.374124
8.02624 4.05386 7.92099 1.061566 -0.615423 1.846345
6.02366 1.84250 9.34778 -0.654054 0.146244 0.386703
9.22174 8.85340 10.70826 -0.961607 0.024145 0.896660
5.94707 5.91226 1.05084 -0.011225 -0.718043 1.700129
9.04585 8.95206 2.88165 0.017169 -1.019039 0.269164
6.74564 6.80741 3.78365 -0.072896 -0.677333 -0.980943
9.20371 9.00634 5.44614 0.454962 -0.846712 2.474762
6.10667 6.10410 6.39066 -0.128870 0.930692 -2.154166
8.79525 8.55679 8.07655 -0.870843 0.595426 -0.592648
6.51259 6.69279 9.11315 -0.255945 -0.444854 0.206410
0.67885 0.94093 5.28625 0.637093 0.721542 1.525774
2.87417 4.61535 1.28244 -1.971460 1.396237 0.299416
4.42331 2.90178 1.25701 -1.082415 0.258905 -0.645051
2.28156 2.47801 10.65526 0.855365 0.969958 0.339988
0.61872 0.94954 2.67103 1.277579 0.839050 -1.184195
2.97487 4.82623 4.01309 0.582807 -1.999096 -0.209034
4.55797 3.01857 3.99669 -0.964577 0.009488 0.809535
2.34601 2.51183 2.56961 0.146710 0.317131 0.245922
0.57649 0.94776 10.64598 -0.437910 -0.202845 -0.025475
2.95000 4.69150 6.67258 -0.581217 0.283544 -0.522567
4.53562 2.89403 6.53125 0.010002 0.856493 0.032733
2.36199 2.48085 5.24453 -0.091649 1.160364 -0.017133
0.69238 1.40479 7.97493 0.137165 -0.358853 -0.273957
2.89119 4.74234 9.44856 0.765144 -0.812804 -0.963713
4.59868 2.99854 9.47195 -0.825175 0.466644 -0.851361
2.52647 2.56691 8.00056 1.082321 1.802219 -0.011579
0.89082 5.29871 5.25997 0.509363 0.835958 0.622955
2.54611 0.30622 1.17118 1.663883 -0.471188 0.357957
4.94880 7.66724 1.27705 0.588561 -0.731573 -1.158011
2.76181 6.87861 10.66723 -0.157854 0.448528 0.658087
1.00680 5.67735 2.71789 0.602441 -0.371992 -2.155233
2.81087 0.36221 3.93488 -0.687690 0.378828 -1.124520
5.21685 7.83692 3.92048 0.465957 -0.467074 0.463391
2.95418 7.05115 2.73777 -0.917898 -1.646938 -0.812205
0.82371 5.50535 10.74110 0.243477 -1.548704 1.256929
2.80154 0.44627 6.55718 0.038088 -0.801386 0.753243
5.09044 7.69542 6.58940 -1.181350 -0.655895 0.975608
2.75691 6.86985 5.36992 -0.135651 0.188645 -0.696573
1.08030 5.42649 8.02493 -1.023470 -0.041811 -0.480521
2.65059 0.37938 9.18922 -0.078507 -0.930952 0.715729
4.97236 7.75490 9.28107 0.009886 -1.778943 -0.733566
2.64511 7.06027 8.03675 1.167020 -0.123919 -0.486220
5.26810 0.84089 5.23615 -1.007231 0.692297 -0.044503
7.43591 4.87224 1.22737 0.482683 -0.326910 -0.441224
9.08557 3.36335 1.33476 0.297419 -0.166390 -1.162615
6.66015 2.55369 10.76907 1.094445 -0.326175 -0.444968
5.28191 1.02331 2.52381 0.636774 0.392176 0.956520
7.68795 5.13971 3.89643 -0.178723 -0.493222 -0.233887
9.10557 3.38012 3.90437 0.002746 -0.396026 0.452228
6.76284 2.86924 2.71717 -0.636132 -0.293136 -0.984437
5.02504 0.72734 10.27494 -0.826473 -0.119855 2.099820
7.48795 4.97006 6.53991 0.888987 -0.356295 0.578508
9.24114 3.52993 6.64273 -1.154640 0.382589 0.105140
6.79134 2.73683 5.30891 -0.678966 0.509751 0.190804
5.27005 1.09542 7.89039 1.391740 -1.104788 0.378591
7.68590 5.16217 9.29165 -0.001432 -0.464499 -1.265618
9.17068 3.43210 9.35598 -1.154059 1.643434 0.336896
6.75707 2.97277 8.02639 -0.078496 -1.292348 -0.169160
5.16921 5.23947 5.36384 -0.338185 -0.214427 0.540996
7.61585 8.50847 0.66458 1.439331 1.644613 0.016369
0.91662 7.77351 1.44029 -0.793579 0.574975 -0.987285
6.76985 6.81660 10.66064 0.053482 -0.190720 -0.137044
5.81688 5.95947 2.68098 1.223038 1.024137 -0.931235
7.48873 0.75183 4.13765 -2.673383 1.510285 -2.028379
0.93804 7.89906 4.11447 0.979806 -2.665616 -0.099389
7.67884 7.81161 2.86065 0.161354 -1.095188 0.621807
5.00742 5.02370 0.10109 0.659635 1.180036 -0.118789
7.33279 0.67894 6.61698 0.768118 0.046880 0.003794
9.36468 7.59159 6.49243 0.405816 0.807311 0.491077
7.09088 7.06939 5.36409 -0.940902 -0.704223 0.389596
5.81522 5.85778 7.95667 0.256851 0.565115 -0.104215
7.48732 0.73016 9.27960 -0.989913 1.008188 -1.000690
9.40893 7.65978 9.51966 1.142967 -0.582666 0.125544
7.22499 7.82417 8.19177 1.530002 0.463313 -0.383281
6.70462 8.87572 0.27248 0.758080 -0.023892 -0.326046
1.28093 4.47300 7.89820 0.276200 -0.263918 0.169190
7.41980 0.91034 1.93575 0.476904 0.613351 -0.952388
1.17177 8.73251 7.97060 0.348585 -0.573037 -0.145759
4.73814 4.64454 2.58075 -0.096570 0.061665 -0.171455
4.83907 4.65381 7.82248 -0.559047 -0.456581 0.882427
7.48958 8.19404 1.68410 -0.196131 -0.722002 -0.138145
6.51408 8.98948 8.00865 -0.399486 0.736283 0.357561
-----------------------------------------------------------------------------------
total drift: -0.013302 0.017742 -0.011015
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.2938176377 eV
energy without entropy= -741.3056862030 energy(sigma->0) = -741.29777383
d Force = 0.1953557E+00[-0.967E+01, 0.101E+02] d Energy = 0.1065034E+00 0.889E-01
d Force = 0.2407900E+02[-0.586E+02, 0.107E+03] d Ewald = 0.1545732E+02 0.862E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 179590 2
maximum distance moved by ions : 0.94E-02
--------------------------------------- Ionic step 3395 -------------------------------------------
RANDOM_SEED = 569612804 180232 2
--------------------------------------- Ionic step 3396 -------------------------------------------
RANDOM_SEED = 569612804 180874 2
--------------------------------------- Ionic step 3397 -------------------------------------------
RANDOM_SEED = 569612804 181516 2
--------------------------------------- Ionic step 3398 -------------------------------------------
RANDOM_SEED = 569612804 182158 2
--------------------------------------- Ionic step 3399 -------------------------------------------
RANDOM_SEED = 569612804 182800 2
--------------------------------------- Ionic step 3400 -------------------------------------------
RANDOM_SEED = 569612804 183442 2
--------------------------------------- Ionic step 3401 -------------------------------------------
RANDOM_SEED = 569612804 184084 2
--------------------------------------- Ionic step 3402 -------------------------------------------
RANDOM_SEED = 569612804 184726 2
--------------------------------------- Ionic step 3403 -------------------------------------------
RANDOM_SEED = 569612804 185368 2
--------------------------------------- Ionic step 3404 -------------------------------------------
--------------------------------------------
Iteration 3404( 1) number of electron 520.0000624 magnetization
--------------------------------------------
Iteration 3404( 2) number of electron 520.0000624 magnetization
--------------------------------------------
Iteration 3404( 3) number of electron 520.0000624 magnetization
--------------------------------------------
Iteration 3404( 4) number of electron 520.0000403 magnetization
--------------------------------------------
Iteration 3404( 5) number of electron 520.0000400 magnetization
--------------------------------------------
Iteration 3404( 6) number of electron 520.0000399 magnetization
--------------------------------------------
Iteration 3404( 7) number of electron 520.0000399 magnetization
--------------------------------------------
Iteration 3404( 8) number of electron 520.0000400 magnetization
--------------------------------------------
Iteration 3404( 9) number of electron 520.0000399 magnetization
--------------------------------------------
Iteration 3404( 10) number of electron 520.0000399 magnetization
--------------------------------------------
Iteration 3404( 11) number of electron 520.0000400 magnetization
--------------------------------------------
Iteration 3404( 12) number of electron 520.0000400 magnetization
--------------------------------------------
Iteration 3404( 13) number of electron 520.0000400 magnetization
--------------------------------------------
Iteration 3404( 14) number of electron 520.0000400 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 6.3261559 10.7835211 -19.6470693 11.1837483 -12.0335159 9.4638470
in kB 11.8479541 20.1959396 -36.7960540 20.9455060 -22.5369949 17.7243852
external PRESSURE = -1.5840534 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.43 kB
total pressure = 4.84 kB
Total+kin. 18.326 26.110 -29.910 21.234 -22.117 17.948
energy-cutoff : 400.00
volume of cell : 855.47
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84208 3.97285 10.66617 -0.883708 0.587392 0.952729
1.40367 1.71559 1.30605 1.577749 1.201709 -0.708699
3.67491 3.79074 2.62047 -1.808383 0.716117 1.594919
1.51678 1.75882 3.97314 1.094848 0.369843 -0.911880
3.98747 4.17248 5.30991 -2.049247 -2.168675 -0.774379
1.55501 1.81579 6.63483 0.913504 0.957296 -0.278074
3.70620 3.80273 7.97865 3.200355 1.706274 0.389217
1.55859 1.79922 9.30193 0.890870 1.341865 0.489755
4.45305 8.74314 10.68639 0.909765 0.070567 0.785468
1.79791 6.16964 1.35720 1.426179 0.125093 1.010070
4.10836 8.20556 2.64154 -0.691720 -0.383161 0.793813
1.90492 6.29888 4.04467 1.095790 -1.957577 -1.801263
4.77889 8.74941 5.32667 -1.432890 0.617889 -0.548615
1.88069 6.21252 6.59130 -0.277025 -0.318362 -0.595572
3.94984 8.18302 7.99231 0.335701 0.212125 -0.025730
1.85238 6.18515 9.49841 0.841321 -0.165079 0.011112
8.62825 4.53042 10.62061 -0.618454 -0.405031 1.119374
5.82320 2.08574 1.40527 0.526156 0.176361 -1.001043
8.05431 4.02039 2.62195 0.594384 -1.624906 -1.079535
5.93799 1.90795 4.00754 -0.136998 0.831041 -0.584559
8.63617 4.48109 5.24265 0.442004 -0.389659 0.552010
6.00929 2.01569 6.62300 -0.152425 0.076137 -0.299215
8.06446 4.09391 8.00971 -0.842391 -1.664499 -2.223394
6.00494 1.90431 9.42089 -0.971697 -0.594783 -0.889974
9.25141 8.88741 10.71970 -0.050905 0.037634 -1.044503
5.95920 5.87322 1.06587 -0.817598 0.359061 0.390952
8.99609 8.92403 2.93392 1.338393 -0.648674 -1.309640
6.75565 6.77547 3.76327 0.928460 1.134123 0.632611
9.20848 9.04460 5.54426 -0.175912 -0.353177 -2.317608
6.07504 6.10130 6.34326 0.205919 -0.224413 1.434568
8.77027 8.57445 8.06035 -0.444550 0.247235 0.242863
6.50070 6.64946 9.13782 0.775241 0.782125 0.140122
0.71161 0.93729 5.32436 -0.985767 -1.253381 0.606314
2.81146 4.71930 1.33560 1.503547 -1.610161 -1.148214
4.40325 2.87740 1.22500 -1.091941 0.987209 0.199347
2.32511 2.53678 10.69594 -1.107314 -0.622480 -0.540725
0.74938 0.93010 2.65214 -0.611809 -0.341047 0.834872
2.99560 4.77640 4.04150 -0.306797 -0.388053 -0.094639
4.43646 2.97604 4.10821 0.989407 -0.067292 -1.414973
2.35490 2.57438 2.58644 -0.524841 -0.602515 0.813205
0.52059 1.01134 10.56802 0.914715 0.246900 0.790951
2.97084 4.69498 6.66050 -1.005139 0.887881 -0.870037
4.56593 3.02791 6.53349 0.295164 -0.087530 1.463094
2.24122 2.54018 5.27809 0.603279 0.327438 0.500232
0.73583 1.42129 7.96810 -0.713553 -0.929036 0.211187
2.84864 4.74305 9.45943 -0.457384 0.387394 -0.118012
4.51195 2.94374 9.47560 0.671459 0.313980 -0.849022
2.58243 2.67835 8.09076 -2.905065 -1.980332 -1.071490
0.91494 5.39806 5.27694 -0.758670 -0.876754 0.297266
2.62002 0.31955 1.19911 0.271637 0.495390 -0.439556
4.94338 7.63127 1.21212 0.015655 -0.204214 0.196929
2.69731 6.91491 10.79256 -0.020808 0.235866 -1.646557
1.04688 5.64951 2.70092 -1.050486 -0.464653 0.757516
2.77324 0.34513 3.87532 0.980667 -0.201353 0.958755
5.30768 7.81613 3.92739 -1.203275 1.189598 0.675339
3.00911 6.94574 2.76923 -0.425584 0.859391 -0.344249
0.81422 5.43044 10.83275 0.227184 0.469347 -0.492270
2.80188 0.41109 6.65502 -0.502284 1.149932 -0.932915
5.04419 7.68589 6.65195 -0.229159 -0.376402 -0.760178
2.78359 6.84701 5.36806 -0.096207 1.010320 0.713529
1.02517 5.42759 7.90096 -0.066849 0.012282 1.519168
2.69555 0.37787 9.19617 -1.129783 0.270476 0.639944
4.97243 7.69038 9.32836 0.136899 -0.405492 -0.468492
2.70857 7.02900 7.96404 0.412683 -0.245354 1.039892
5.22297 0.91370 5.21324 -0.967438 -1.144811 1.533637
7.36092 4.78636 1.17486 1.117745 0.777034 -0.083176
9.13504 3.41761 1.28968 -0.797816 -0.236399 0.032058
6.74682 2.60334 10.74093 -0.159300 -0.511870 1.531707
5.34482 1.08899 2.62559 0.001992 -0.568269 -0.653979
7.74871 5.16507 3.81879 -0.042408 -0.110691 1.330103
9.08063 3.28205 3.90834 -0.944958 1.653783 0.621998
6.63763 2.99321 2.63153 1.423640 0.227307 0.778227
5.03319 0.85816 10.55983 -0.850354 -0.677556 -0.169524
7.46969 4.90606 6.55669 0.214469 0.717393 -0.738800
9.16472 3.53104 6.65988 0.208144 -0.072562 -0.520016
6.72402 2.70312 5.25677 0.074885 1.126765 1.142622
5.26794 1.05301 7.95489 0.403895 0.075947 -0.746303
7.68732 5.21607 9.22290 -0.764989 0.550280 0.736922
9.15345 3.62300 9.26395 0.659534 -1.342573 1.389679
6.68374 2.89383 8.09431 1.767223 1.099555 -1.073524
5.14274 5.25668 5.37634 1.134910 1.011916 -0.336337
7.67718 8.65393 0.68293 1.595545 -0.122750 0.915220
0.91908 7.82201 1.43781 -1.041626 -0.021695 -0.586737
6.82890 6.85655 10.70413 0.187055 -0.603962 -0.237709
5.82933 6.05538 2.70830 0.497558 -1.364735 -3.163000
7.46703 0.86690 4.01046 0.800400 -1.082015 2.016319
0.83996 7.65698 4.12581 -0.207460 2.991035 0.748740
7.75270 7.76360 2.94091 -0.746380 -0.568855 -1.289300
5.14166 5.06515 10.74336 -0.389813 0.565680 0.462258
7.44932 0.71115 6.59610 -2.117047 1.754068 0.735912
9.29104 7.68362 6.51282 1.642723 -1.336206 0.252604
6.98245 6.98284 5.38060 1.393241 0.806366 -1.443306
5.84651 5.91884 7.90706 -0.626069 -0.930058 -0.074649
7.45238 0.76450 9.19876 0.168148 -0.536901 0.707332
9.50691 7.65575 9.50708 -0.383139 0.256808 1.481045
7.26861 7.76771 8.15785 1.063107 0.181381 0.617220
6.73955 8.72565 0.38471 -0.813065 0.894150 -1.268085
1.44060 4.53055 7.88307 -0.286772 -0.168438 0.026156
7.82079 1.08365 1.84005 -0.888914 -0.167836 -0.460270
1.20373 8.58428 8.01081 0.294613 0.390020 -0.201901
4.73637 4.71868 2.65308 0.246948 -0.478975 -0.517929
4.62386 4.89010 8.17492 -0.482498 -1.261541 -0.009248
7.62366 8.10052 1.51729 -0.057753 -0.614290 1.030289
6.44981 9.02424 8.03699 0.112126 0.006820 0.378809
-----------------------------------------------------------------------------------
total drift: 0.012424 0.002570 0.067177
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.4296746611 eV
energy without entropy= -741.4535864257 energy(sigma->0) = -741.43764525
d Force = 0.1614620E-01[-0.112E+02, 0.112E+02] d Energy = 0.1358570E+00-0.120E+00
d Force =-0.1529306E+02[-0.927E+02, 0.621E+02] d Ewald =-0.1157615E+02-0.372E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 186010 2
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 3405 -------------------------------------------
RANDOM_SEED = 569612804 186652 2
--------------------------------------- Ionic step 3406 -------------------------------------------
RANDOM_SEED = 569612804 187294 2
--------------------------------------- Ionic step 3407 -------------------------------------------
RANDOM_SEED = 569612804 187936 2
--------------------------------------- Ionic step 3408 -------------------------------------------
RANDOM_SEED = 569612804 188578 2
--------------------------------------- Ionic step 3409 -------------------------------------------
RANDOM_SEED = 569612804 189220 2
--------------------------------------- Ionic step 3410 -------------------------------------------
RANDOM_SEED = 569612804 189862 2
--------------------------------------- Ionic step 3411 -------------------------------------------
RANDOM_SEED = 569612804 190504 2
--------------------------------------- Ionic step 3412 -------------------------------------------
RANDOM_SEED = 569612804 191146 2
--------------------------------------- Ionic step 3413 -------------------------------------------
RANDOM_SEED = 569612804 191788 2
--------------------------------------- Ionic step 3414 -------------------------------------------
RANDOM_SEED = 569612804 192430 2
--------------------------------------- Ionic step 3415 -------------------------------------------
RANDOM_SEED = 569612804 193072 2
--------------------------------------- Ionic step 3416 -------------------------------------------
--------------------------------------------
Iteration 3416( 1) number of electron 520.0000400 magnetization
--------------------------------------------
Iteration 3416( 2) number of electron 520.0000400 magnetization
--------------------------------------------
Iteration 3416( 3) number of electron 520.0000400 magnetization
--------------------------------------------
Iteration 3416( 4) number of electron 519.9999805 magnetization
--------------------------------------------
Iteration 3416( 5) number of electron 519.9999806 magnetization
--------------------------------------------
Iteration 3416( 6) number of electron 519.9999806 magnetization
--------------------------------------------
Iteration 3416( 7) number of electron 519.9999806 magnetization
--------------------------------------------
Iteration 3416( 8) number of electron 519.9999806 magnetization
--------------------------------------------
Iteration 3416( 9) number of electron 519.9999806 magnetization
--------------------------------------------
Iteration 3416( 10) number of electron 519.9999806 magnetization
--------------------------------------------
Iteration 3416( 11) number of electron 519.9999806 magnetization
--------------------------------------------
Iteration 3416( 12) number of electron 519.9999806 magnetization
--------------------------------------------
Iteration 3416( 13) number of electron 519.9999806 magnetization
--------------------------------------------
Iteration 3416( 14) number of electron 519.9999806 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -1.1951194 -5.9437374 -10.8767718 -0.2433640 -16.3249081 2.8683069
in kB -2.2398602 -11.1395906 -20.3849495 -0.4561061 -30.5956980 5.3757026
external PRESSURE = -11.2548001 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.03 kB
total pressure = -4.23 kB
Total+kin. 5.475 -5.609 -12.549 -1.289 -30.407 4.775
energy-cutoff : 400.00
volume of cell : 854.87
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.86056 3.99098 10.66417 -0.675536 0.139746 -0.329448
1.48022 1.81009 1.35826 -0.375278 -1.268497 -1.063056
3.60534 3.80652 2.69701 0.529657 -0.148962 -1.552839
1.49878 1.91310 4.01589 -1.349774 -2.541626 1.134177
3.94951 4.10689 5.30429 1.272964 -0.177655 -0.192245
1.56693 1.83491 6.70004 -1.215355 0.602412 -0.098596
3.76502 3.84522 7.96260 -1.615300 -1.602089 0.816089
1.50423 1.87003 9.32730 -0.468829 0.511237 0.675839
4.49559 8.72624 10.75121 -1.396234 0.770713 -1.368318
1.89177 6.12982 1.45705 0.866185 1.104138 -2.239305
4.15539 8.20324 2.67812 -0.633404 0.660587 0.296621
1.93958 6.18270 4.04052 0.527944 0.822115 1.367310
4.64268 8.78390 5.38743 0.059643 0.237276 -0.279419
1.94894 6.17834 6.61079 -1.372726 -0.111737 0.166649
3.92636 8.20915 8.04966 0.877809 0.670494 0.488497
1.90559 6.25822 9.54779 -0.051387 -0.259596 -0.621288
8.70441 4.55843 10.70842 0.211245 0.632511 -0.584128
5.80910 2.13977 1.42140 -1.846218 0.322559 1.687997
8.09578 4.00113 2.67574 -0.614189 0.053937 -0.648929
5.99914 1.96162 4.03558 -0.415045 0.198354 0.496103
8.63018 4.49558 5.28058 -0.152646 0.889980 0.471623
5.92637 2.00758 6.63411 1.135586 -1.049932 0.609267
7.97982 4.01285 7.90570 2.109914 1.737562 0.383708
5.98347 1.85857 9.45564 -0.003498 0.047012 -0.298226
9.29086 8.95331 10.72240 0.574800 0.152422 0.374374
5.99101 5.96780 0.97549 -0.613738 -1.128762 0.944786
9.05271 8.84138 2.85485 0.356463 1.501080 0.917964
6.72128 6.81847 3.78868 1.240990 -0.420343 0.046680
9.17647 9.02606 5.50107 0.109368 0.841517 1.049842
6.07554 6.14079 6.36058 0.982289 0.242246 0.248288
8.82019 8.68598 8.01310 -0.450322 -0.287835 1.975276
6.60824 6.64031 9.14766 0.532149 -0.019089 -0.571588
0.67623 0.93733 5.42212 0.595726 0.306463 -0.513277
2.92481 4.65363 1.24233 -2.151665 1.374746 2.036081
4.29337 2.89439 1.16562 1.986494 -1.432469 1.654438
2.32072 2.57353 10.69374 -0.438312 0.145136 0.160511
0.69214 0.98056 2.72725 1.168573 0.260718 -0.072971
3.04834 4.74564 4.01844 -1.566933 1.197369 -0.193891
4.51031 3.06319 4.03757 0.344124 -1.239162 0.617407
2.33534 2.55840 2.71588 0.922696 1.432709 -0.700690
0.54725 1.08796 10.69452 0.377567 -0.948488 0.461013
2.93598 4.73339 6.51292 0.760882 -0.154076 2.136940
4.64422 3.15228 6.66122 -1.199046 -0.708685 0.043480
2.27510 2.68682 5.34481 0.001729 -1.522906 -0.378878
0.57980 1.39164 8.00132 1.935787 0.717379 0.056727
2.87360 4.76534 9.54327 -0.670934 0.230508 -1.317219
4.51199 2.91475 9.34748 0.802339 0.577784 0.880817
2.44320 2.70933 8.02619 -0.003012 0.511586 -0.868218
0.94283 5.38132 5.25509 -0.671081 -0.773250 0.638679
2.70339 0.45289 1.21427 0.725686 -1.550435 1.306331
4.92939 7.58809 1.19165 0.339744 -0.505679 1.564835
2.72836 7.08184 10.72216 0.469328 -0.940246 1.406998
1.01540 5.57060 2.78418 0.756613 0.056428 -1.068402
2.83774 0.34597 3.91694 -0.348731 0.059096 0.058587
5.32520 7.77361 4.00067 -1.929447 1.091793 -0.915031
3.05288 6.92007 2.72107 -1.212147 -0.017119 0.618343
0.91400 5.48777 10.81554 -0.711856 -1.097877 1.110491
2.79372 0.51451 6.65082 0.223297 -0.975157 0.453736
4.93559 7.63072 6.59595 0.026241 0.189354 0.668304
2.78321 6.91161 5.41414 -0.048723 0.035803 -1.437539
1.12932 5.45838 7.98152 -0.639521 -0.044268 1.038959
2.66685 0.48910 9.27936 0.414519 -1.660582 -0.555872
5.02628 7.69605 9.36871 -0.779041 0.876675 -0.804109
2.74464 7.00608 8.07622 0.826981 0.514735 -0.456951
5.07353 0.94867 5.35220 0.653933 0.567679 -0.055086
7.43390 4.79191 1.12881 0.599378 0.264746 0.574215
9.16193 3.44793 1.43722 0.480887 -0.026565 -0.682365
6.63435 2.51273 0.11662 0.290090 0.092044 -1.528188
5.32470 1.13525 2.65330 0.508440 -0.041312 -0.294466
7.72058 5.06048 3.95783 -0.664267 1.515095 -0.327409
9.01830 3.30327 4.03091 0.961321 0.253244 -0.199646
6.68941 3.05398 2.70002 -0.054247 -1.141987 0.057930
5.00437 0.81808 10.64976 1.359432 0.471743 -0.825731
7.49891 5.02478 6.60095 0.497371 0.530454 -1.305596
9.09692 3.51804 6.57135 0.625687 -0.247389 1.772496
6.62046 2.84317 5.38281 0.152361 -0.888721 -1.469703
5.33443 1.02295 8.03160 -0.100341 0.283187 -0.152278
7.76307 5.25065 9.16396 0.193619 -1.272875 0.534660
9.25971 3.58658 9.42076 -1.214176 0.152825 -0.405163
6.82107 2.93752 8.00381 -2.161655 -1.840777 1.105690
5.22992 5.22433 5.33954 -0.594786 0.368267 -0.041517
7.81141 8.61877 0.77132 -0.812486 0.575809 -0.080827
0.95016 7.72347 1.48432 -0.343262 0.884744 0.141731
6.99065 6.84544 10.68684 -0.672878 0.133288 -0.010757
6.06486 6.03281 2.57702 -1.389174 -1.016944 -0.848327
7.40510 0.81736 4.14115 -0.515102 -0.474744 -0.520016
0.85650 7.76557 4.23980 0.334261 -0.311204 -3.024681
7.75626 7.62017 2.78785 1.339861 1.100032 1.528574
5.11288 5.12587 10.73637 0.792376 0.515544 0.221321
7.34093 0.84317 6.68910 0.934391 -1.511315 -1.256220
9.39374 7.68788 6.54345 -0.346810 0.598216 0.739992
7.10568 7.08516 5.36313 -0.654623 -0.609501 0.611934
5.81886 5.92893 7.95904 -0.030760 0.175960 -1.088117
7.52192 0.85728 9.37463 -1.070398 0.143167 -1.976362
9.49028 7.70917 9.64499 0.576148 0.030996 -0.323506
7.37012 7.86441 8.34144 -0.257973 0.052982 -0.956075
6.88215 8.94523 0.46362 0.147515 -0.235925 -0.150904
1.31677 4.51328 8.19282 0.064150 -0.106709 -0.349270
7.73461 1.18825 1.94135 -0.162844 -1.340819 0.089911
1.26451 8.47925 8.07547 0.558553 0.578860 -0.212251
4.71860 4.58318 2.46855 1.263651 0.964717 0.028663
4.55511 4.85631 8.34365 1.007894 1.409709 -0.374308
7.76067 7.94180 1.61984 -0.990804 -0.229984 -0.417988
6.55633 8.91362 8.27160 0.252182 0.481139 -0.434482
-----------------------------------------------------------------------------------
total drift: 0.002321 -0.022662 0.029213
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.3718697699 eV
energy without entropy= -741.3837244439 energy(sigma->0) = -741.37582133
d Force =-0.2285066E-03[-0.123E+02, 0.123E+02] d Energy =-0.5780489E-01 0.576E-01
d Force = 0.1747342E+02[-0.900E+02, 0.125E+03] d Ewald = 0.2142756E+02-0.395E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 193714 2
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 3417 -------------------------------------------
RANDOM_SEED = 569612804 194356 2
--------------------------------------- Ionic step 3418 -------------------------------------------
RANDOM_SEED = 569612804 194998 2
--------------------------------------- Ionic step 3419 -------------------------------------------
RANDOM_SEED = 569612804 195640 2
--------------------------------------- Ionic step 3420 -------------------------------------------
RANDOM_SEED = 569612804 196282 2
--------------------------------------- Ionic step 3421 -------------------------------------------
RANDOM_SEED = 569612804 196924 2
--------------------------------------- Ionic step 3422 -------------------------------------------
RANDOM_SEED = 569612804 197566 2
--------------------------------------- Ionic step 3423 -------------------------------------------
RANDOM_SEED = 569612804 198208 2
--------------------------------------- Ionic step 3424 -------------------------------------------
RANDOM_SEED = 569612804 198850 2
--------------------------------------- Ionic step 3425 -------------------------------------------
RANDOM_SEED = 569612804 199492 2
--------------------------------------- Ionic step 3426 -------------------------------------------
RANDOM_SEED = 569612804 200134 2
--------------------------------------- Ionic step 3427 -------------------------------------------
RANDOM_SEED = 569612804 200776 2
--------------------------------------- Ionic step 3428 -------------------------------------------
RANDOM_SEED = 569612804 201418 2
--------------------------------------- Ionic step 3429 -------------------------------------------
RANDOM_SEED = 569612804 202060 2
--------------------------------------- Ionic step 3430 -------------------------------------------
--------------------------------------------
Iteration 3430( 1) number of electron 519.9999806 magnetization
--------------------------------------------
Iteration 3430( 2) number of electron 519.9999806 magnetization
--------------------------------------------
Iteration 3430( 3) number of electron 519.9999806 magnetization
--------------------------------------------
Iteration 3430( 4) number of electron 520.0000112 magnetization
--------------------------------------------
Iteration 3430( 5) number of electron 520.0000112 magnetization
--------------------------------------------
Iteration 3430( 6) number of electron 520.0000112 magnetization
--------------------------------------------
Iteration 3430( 7) number of electron 520.0000112 magnetization
--------------------------------------------
Iteration 3430( 8) number of electron 520.0000112 magnetization
--------------------------------------------
Iteration 3430( 9) number of electron 520.0000112 magnetization
--------------------------------------------
Iteration 3430( 10) number of electron 520.0000112 magnetization
--------------------------------------------
Iteration 3430( 11) number of electron 520.0000112 magnetization
--------------------------------------------
Iteration 3430( 12) number of electron 520.0000112 magnetization
--------------------------------------------
Iteration 3430( 13) number of electron 520.0000112 magnetization
--------------------------------------------
Iteration 3430( 14) number of electron 520.0000112 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -0.4991712 7.1239250 2.1494990 -5.9765181 -13.0795708 3.6025242
in kB -0.9361490 13.3602561 4.0311845 -11.2084015 -24.5295134 6.7561978
external PRESSURE = 5.4850972 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.72 kB
total pressure = 12.20 kB
Total+kin. 5.010 19.736 11.858 -11.940 -24.617 7.005
energy-cutoff : 400.00
volume of cell : 854.31
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78679 4.02651 10.69058 1.007490 0.556697 0.411063
1.49899 1.80267 1.36980 -0.217012 -0.786117 0.156643
3.62891 3.81585 2.65804 -0.013008 1.945557 0.899675
1.49396 1.80742 4.04762 0.779884 0.679014 -0.554200
4.01082 4.02203 5.33699 -1.042041 1.704163 0.755892
1.51663 1.97048 6.68419 0.586741 -0.142550 2.120491
3.85238 3.90271 7.99899 -1.612881 -1.547316 0.415655
1.55786 1.89905 9.38577 -1.547392 -0.875070 -2.857187
4.47438 8.61470 10.78488 0.776542 -0.058670 -0.593197
1.96884 6.26734 1.39746 -1.126186 -0.615486 0.411329
4.09705 8.27319 2.79127 1.096435 -0.697854 0.045528
1.88251 6.17784 3.94771 0.679303 -0.172917 2.894830
4.55341 8.89340 5.49067 2.122030 -1.167391 0.642745
1.87801 6.16671 6.61328 -0.471029 0.142572 -0.268158
3.95389 8.24910 8.14638 1.100656 -0.107108 -1.762107
1.95340 6.28367 9.47057 0.938253 -0.343336 0.858408
8.71697 4.60390 10.68462 1.418781 -0.251474 0.231439
5.80967 2.19447 1.45658 -0.480725 1.143832 1.160231
8.10577 4.11005 2.65855 0.475565 -0.363154 0.562946
5.86719 1.94571 4.03763 1.952298 0.776841 1.110663
8.62816 4.60460 5.33805 -0.031111 -1.808765 -1.328206
6.06023 1.91542 6.62270 -1.328349 0.952586 0.503780
7.92612 4.07417 7.94646 1.356335 -2.036324 0.514486
5.95645 1.88089 9.45934 -0.325486 -0.676367 -1.108951
9.31614 8.93192 10.86438 1.352937 0.647523 -2.091713
5.98352 5.97341 0.99088 -1.111019 -0.295622 1.233528
9.00008 8.93567 2.97030 2.001492 -0.608611 0.106626
6.77877 6.80229 3.79866 -0.170554 0.482040 0.302761
9.23792 9.11792 5.46364 -0.823785 -2.063941 2.380457
6.12586 6.14601 6.30583 -0.580456 1.086090 -2.222526
8.86443 8.77010 8.13533 0.688529 -0.656107 -0.321389
6.72982 6.57580 9.10617 -0.401140 2.615063 -0.007558
0.74109 0.90854 5.39929 -0.288750 1.234816 0.208555
2.82195 4.72218 1.31941 0.925048 -0.331364 0.040366
4.30727 2.93762 1.25239 1.083947 -0.579279 -0.112047
2.36530 2.48972 10.64538 1.175146 1.829677 2.126062
0.77433 0.94330 2.76114 -0.383263 1.080079 -0.743040
2.91009 4.67408 4.05486 0.408025 0.586741 -0.563986
4.45184 3.00429 4.05522 1.292080 -0.825772 -0.076474
2.40019 2.63587 2.66823 -1.662189 -1.832021 0.359857
0.58533 0.91509 0.07416 -0.590874 -0.070588 -1.012058
3.01167 4.72156 6.65087 0.071995 0.420749 -0.579980
4.64445 3.03645 6.74429 -0.086898 0.171754 -2.001732
2.37358 2.57205 5.34060 -1.292502 -0.292736 -0.106961
0.72633 1.44472 8.05183 0.270914 -1.008411 -0.568376
2.90704 4.78254 9.48135 0.026796 -0.095763 -0.432135
4.63006 3.05191 9.48282 -0.863533 -0.311277 -0.846418
2.47222 2.80557 7.95984 0.304012 0.119637 1.773955
0.78339 5.43538 5.32893 1.539344 -0.215295 -0.088603
2.73891 0.38471 1.33653 0.830659 -0.385799 -0.356296
5.12447 7.58959 1.38078 -1.988665 1.133469 -1.425989
2.84132 7.09278 10.82524 0.215292 -1.056105 -1.505559
0.96234 5.58706 2.69424 0.899967 0.791571 -0.692929
2.76529 0.40991 4.02841 -0.110152 -0.076353 -0.825941
5.25902 7.81304 3.97492 -0.778616 0.635961 0.032306
2.94664 7.05232 2.76026 -0.376877 -1.291104 0.003020
0.96293 5.46220 10.79135 -0.667591 -0.204495 -0.342111
2.86948 0.53267 6.74492 -0.988091 0.078069 -0.321169
4.94118 7.65848 6.59285 -0.000084 -0.023142 0.013878
2.67144 6.76393 5.34470 1.328061 1.294394 -0.564172
1.16234 5.46691 8.05413 -1.057995 -0.662686 0.057228
2.66765 0.36069 9.26782 -0.426042 0.765435 1.136493
5.00319 7.65360 9.33471 0.712385 0.005291 0.667331
2.87575 6.95329 8.06826 -0.814405 0.676988 -0.087396
5.11399 0.98584 5.28468 -0.668944 -0.772899 0.505960
7.47840 4.80066 1.15206 0.252205 0.286360 -0.197748
0.32013 3.14808 1.34551 -0.761265 0.046025 0.231379
6.61000 2.50793 0.12399 0.792358 -0.084208 -0.581727
5.34997 1.15936 2.62232 -0.043343 -0.513529 -0.174043
7.63428 5.16460 4.00110 1.170264 -0.031587 -0.215689
9.09506 3.49179 4.04299 0.942069 -0.901419 0.345587
6.82564 3.00655 2.76578 -1.421419 -1.082657 -1.301954
5.05269 0.75843 10.52115 -0.444973 0.261634 0.482139
7.57644 4.98778 6.54435 -2.560990 1.461603 0.814069
9.10709 3.55210 6.79252 1.455515 0.020738 -2.255964
6.70180 2.76297 5.34131 -0.796211 0.017604 -0.870086
5.35851 1.00720 7.96792 0.666260 -0.487161 0.289568
7.77058 5.21724 9.21303 -0.219782 -0.394350 -0.301170
9.11162 3.51616 9.42046 0.136915 0.680647 1.316419
6.74606 2.88116 8.02882 0.864652 1.082734 0.518218
5.21191 5.24944 5.28587 -0.159292 -0.346744 0.726009
7.79199 8.59646 0.80403 -0.370453 -0.375192 -1.233454
1.01185 7.75950 1.44631 -1.432714 0.182480 0.809255
6.97010 6.80033 10.64432 0.020235 0.616230 0.847359
6.15060 5.97052 2.59783 -1.103953 -0.483525 -1.280849
7.39187 0.79110 4.08668 0.391924 0.504404 1.080308
0.97212 7.80457 4.15042 -0.979306 0.230956 -0.843133
7.76513 7.79726 2.95254 -0.171608 -0.977527 -0.560822
5.06659 5.19110 10.70663 0.575575 0.129853 1.335282
7.33199 0.77466 6.56334 1.850096 -1.091716 0.944480
9.40002 7.75151 6.63680 0.817190 0.881316 -0.510059
7.12494 7.09995 5.38040 -0.685255 -0.199948 0.300183
6.00720 6.02962 7.84570 -0.935240 -1.324719 0.800294
7.50691 0.89897 9.29427 0.595386 -0.815686 0.897671
9.60919 7.75336 9.61383 -0.511129 1.367939 1.481306
7.46113 7.85397 8.33250 -0.098507 0.157930 -0.288101
6.92542 8.99624 0.53557 -1.491565 0.280036 -1.270105
1.46441 4.52042 8.14182 -0.213736 -0.031113 -0.196720
7.68957 0.90242 1.84294 0.074424 1.560561 -0.204350
1.32569 8.59841 8.09603 0.019021 0.422720 -0.572341
4.84408 4.61030 2.58200 -0.572105 0.186519 0.053970
4.75770 4.88760 8.21083 0.653473 0.885729 0.123554
7.61637 8.04694 1.66258 0.092211 -0.585549 0.924976
6.77629 8.94117 8.17001 -1.483509 0.209825 0.288908
-----------------------------------------------------------------------------------
total drift: 0.002714 -0.005440 0.028239
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.2368402411 eV
energy without entropy= -741.2486708178 energy(sigma->0) = -741.24078377
d Force =-0.1820747E+00[-0.115E+02, 0.111E+02] d Energy =-0.1350295E+00-0.470E-01
d Force =-0.6378454E+02[-0.148E+03, 0.206E+02] d Ewald =-0.6255742E+02-0.123E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 202702 2
maximum distance moved by ions : 0.77E-02
--------------------------------------- Ionic step 3431 -------------------------------------------
RANDOM_SEED = 569612804 203344 2
--------------------------------------- Ionic step 3432 -------------------------------------------
RANDOM_SEED = 569612804 203986 2
--------------------------------------- Ionic step 3433 -------------------------------------------
RANDOM_SEED = 569612804 204628 2
--------------------------------------- Ionic step 3434 -------------------------------------------
RANDOM_SEED = 569612804 205270 2
--------------------------------------- Ionic step 3435 -------------------------------------------
RANDOM_SEED = 569612804 205912 2
--------------------------------------- Ionic step 3436 -------------------------------------------
RANDOM_SEED = 569612804 206554 2
--------------------------------------- Ionic step 3437 -------------------------------------------
RANDOM_SEED = 569612804 207196 2
--------------------------------------- Ionic step 3438 -------------------------------------------
RANDOM_SEED = 569612804 207838 2
--------------------------------------- Ionic step 3439 -------------------------------------------
RANDOM_SEED = 569612804 208480 2
--------------------------------------- Ionic step 3440 -------------------------------------------
RANDOM_SEED = 569612804 209122 2
--------------------------------------- Ionic step 3441 -------------------------------------------
--------------------------------------------
Iteration 3441( 1) number of electron 520.0000112 magnetization
--------------------------------------------
Iteration 3441( 2) number of electron 520.0000112 magnetization
--------------------------------------------
Iteration 3441( 3) number of electron 520.0000112 magnetization
--------------------------------------------
Iteration 3441( 4) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 3441( 5) number of electron 519.9999922 magnetization
--------------------------------------------
Iteration 3441( 6) number of electron 519.9999921 magnetization
--------------------------------------------
Iteration 3441( 7) number of electron 519.9999922 magnetization
--------------------------------------------
Iteration 3441( 8) number of electron 519.9999921 magnetization
--------------------------------------------
Iteration 3441( 9) number of electron 519.9999921 magnetization
--------------------------------------------
Iteration 3441( 10) number of electron 519.9999921 magnetization
--------------------------------------------
Iteration 3441( 11) number of electron 519.9999921 magnetization
--------------------------------------------
Iteration 3441( 12) number of electron 519.9999921 magnetization
--------------------------------------------
Iteration 3441( 13) number of electron 519.9999921 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 5.0796097 -0.8762965 -1.0883427 -11.0176447 -13.6815702 1.6907671
in kB 9.5261176 -1.6433750 -2.0410389 -20.6620952 -25.6579253 3.1708038
external PRESSURE = 1.9472346 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.02 kB
total pressure = 8.97 kB
Total+kin. 16.686 6.560 3.670 -22.547 -25.797 3.760
energy-cutoff : 400.00
volume of cell : 854.33
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78063 4.11549 10.70798 0.334408 -1.845567 0.532363
1.47586 1.79863 1.36166 0.156668 -0.798172 -1.564238
3.58397 3.86123 2.61447 1.640972 0.147145 2.171327
1.58331 1.77516 4.01471 -0.611562 0.109919 0.531008
3.92793 4.11457 5.34218 -0.201834 -1.887755 -1.266650
1.58421 1.90576 6.71050 0.084251 -0.017599 -0.452552
3.83707 3.83978 8.07174 -1.047045 0.045628 -2.016332
1.61843 1.87670 9.32825 -0.838770 -0.069923 0.600794
4.50327 8.55735 10.76357 -0.479319 2.037392 -0.535668
1.85862 6.23889 1.38096 0.462125 0.882845 0.378470
4.19288 8.23396 2.74695 -2.647615 -0.058017 -0.064082
1.86563 6.14183 4.07223 1.706547 1.595217 -3.526141
4.57523 8.87076 5.47390 0.501365 -0.079635 -0.442051
1.86501 6.15630 6.58977 0.511593 1.549721 -0.767655
4.04725 8.19714 8.09918 -0.470096 1.739843 -1.249781
2.07201 6.30955 9.43169 -2.638727 0.350828 0.165302
8.79688 4.61946 10.74550 -1.014549 -1.222605 -0.152808
5.83402 2.20642 1.54359 1.367346 -1.972397 -0.489867
8.09284 4.13082 2.69664 0.550080 -1.076333 -0.677570
5.85361 1.87499 4.03398 1.091986 0.191854 1.321016
8.65220 4.54663 5.37320 -0.579393 0.540602 -1.085959
6.02345 1.94727 6.61172 -0.016061 -0.153497 -0.638231
8.03812 4.01572 8.05764 0.771623 -0.273347 -1.032136
5.91740 1.95863 9.43970 0.209109 -1.521442 -1.149309
9.29173 9.07841 10.80974 -0.698704 -0.984513 -0.277752
5.91869 6.00513 1.02563 0.143511 -0.549791 -0.434704
9.09578 8.93636 2.96437 -1.292071 1.452548 -0.889478
6.73654 6.79378 3.79411 0.869706 1.051231 -0.993001
9.25305 9.03792 5.57227 0.198092 1.948989 -1.837602
6.06966 6.11756 6.28076 -0.606204 -0.883071 0.560297
8.87964 8.78924 8.21053 1.952652 0.584766 0.484468
6.72583 6.62498 9.09870 0.222533 0.873507 -1.131714
0.70145 0.99086 5.40812 -0.026793 -0.295779 -0.231494
2.90477 4.75130 1.28446 -1.541930 -0.247241 0.900608
4.44855 2.92679 1.36799 -2.880530 2.100821 -1.971563
2.42433 2.58769 10.75756 -1.026199 0.169626 -1.024117
0.76980 0.97614 2.68874 -0.896798 -0.322488 0.150112
2.89711 4.69397 4.00198 0.172330 -0.352962 0.544217
4.47641 2.95070 4.01309 -0.691577 0.904459 0.745480
2.30296 2.59983 2.59720 1.255921 0.791943 1.686397
0.68030 0.97986 10.63861 0.422953 0.681988 0.898572
3.00582 4.79862 6.66613 -0.436577 -0.490106 -0.176318
4.63440 3.02669 6.66727 -1.041839 0.837374 0.642049
2.39098 2.54842 5.37541 -0.159692 0.691993 -0.743285
0.71577 1.39110 7.97515 0.790233 0.982912 1.415039
2.89176 4.78890 9.44312 -0.361797 0.522989 -0.443864
4.44566 3.05612 9.42390 2.448995 -1.538227 1.297400
2.44319 2.83463 8.07369 -0.032135 -0.603635 -0.458767
0.94280 5.37225 5.21439 -2.219338 -1.064964 2.480018
2.81834 0.36958 1.25980 -0.258101 -0.366124 0.843302
5.03666 7.58642 1.36369 0.191862 -0.202998 -1.164469
2.92110 6.93684 10.71951 -0.799437 0.945892 0.988080
0.95988 5.60785 2.63872 0.409698 -0.233374 1.125715
2.78948 0.41605 3.98357 -0.308221 0.418588 0.181901
5.17917 7.81317 4.04598 0.543421 -0.649234 -0.971758
2.88899 7.01839 2.75562 0.985282 0.080975 -0.842196
0.93334 5.44478 10.74359 0.988358 1.125713 0.426575
2.82182 0.59458 6.78357 0.707274 -1.454390 -0.502713
4.83231 7.65205 6.60186 0.631958 -0.251950 0.663461
2.80264 6.82086 5.29149 -0.921499 -0.221575 1.721276
0.97826 5.45419 8.06589 2.244084 0.538764 -0.821760
2.74527 0.43312 9.37611 0.059334 -1.163725 -1.599681
5.03370 7.57573 9.33977 -0.299224 1.188596 0.058933
2.77497 7.09031 7.99072 -0.219134 -0.922351 1.059410
5.15882 0.87882 5.33443 -0.561226 0.017290 0.343152
7.50334 4.81845 1.15615 -0.734421 1.184168 0.358430
9.16556 3.46090 1.36890 0.655286 -0.366457 0.737291
6.56899 2.47272 0.09726 -0.016206 0.717849 0.630609
5.23400 1.06606 2.69938 1.535794 0.386901 -1.855057
7.67594 5.18550 4.00109 0.329586 0.036880 -0.217820
9.18254 3.50264 4.10964 -0.583126 -0.368802 -1.063760
6.82002 2.94557 2.62881 0.463686 0.711336 1.873708
5.05900 0.77512 10.43259 -1.559020 -0.370435 0.055181
7.45616 5.01873 6.52060 1.092425 -0.726366 0.401856
9.21356 3.70317 6.75235 0.093178 -0.863574 0.461866
6.63390 2.77067 5.24482 0.134765 -0.299183 1.643630
5.35316 0.94982 7.90498 0.819307 0.721987 0.549202
7.72255 5.18307 9.21450 -0.038353 0.470286 0.664508
9.15173 3.50686 9.47673 -0.163466 0.818879 0.039405
6.77166 2.90618 8.10860 -0.007025 0.134713 -0.600323
5.20029 5.14714 5.26379 0.550384 1.758104 0.915804
7.73786 8.66014 0.68208 -1.044615 -0.138394 0.809889
0.85824 7.78844 1.44565 1.557347 -0.328905 -0.380270
6.87567 6.81344 10.65856 0.660162 0.617269 -0.117964
6.03935 5.96632 2.57571 0.487226 0.322984 2.381150
7.43256 0.81862 4.16334 0.514609 -0.720719 -0.077297
1.00328 7.84551 4.11798 -0.032815 -1.170634 1.026547
7.81931 7.74597 2.95376 -1.117831 -0.631502 0.096990
4.96914 5.25236 10.81124 1.364798 -0.536401 -0.191897
7.46362 0.71351 6.65797 -1.330939 1.871490 0.301105
9.50247 7.78263 6.59124 1.016944 -1.990824 0.408991
6.93819 7.15422 5.38940 0.990941 -0.304994 -0.024528
5.91072 5.99172 7.87947 0.271486 0.449696 -0.331846
7.48508 0.86816 9.35235 0.315769 0.904592 -1.064486
9.60140 7.85535 9.67583 1.255109 -0.803980 0.643162
7.55921 7.88815 8.28302 -3.588389 -3.059146 0.315360
6.82286 9.20151 10.88162 0.625073 -1.151582 1.078335
1.51338 4.61302 8.14603 -0.798788 -0.244289 -0.077021
7.59283 1.00192 1.84481 0.787994 -0.170686 0.898322
1.28819 8.65196 8.10200 0.553045 -0.293836 -0.721144
4.74728 4.74685 2.71063 -0.882958 -0.588594 -0.312298
4.62943 4.94997 8.18547 0.682763 0.259496 -0.047735
7.66092 8.21331 1.64589 -0.516267 -0.096895 -1.044441
6.80872 8.89447 8.03561 -1.123947 0.504402 0.560934
-----------------------------------------------------------------------------------
total drift: 0.021788 -0.027997 0.013867
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.7113099979 eV
energy without entropy= -740.7229839950 energy(sigma->0) = -740.71520133
d Force =-0.6317960E+00[-0.129E+02, 0.116E+02] d Energy =-0.5255302E+00-0.106E+00
d Force = 0.1842061E+02[-0.829E+02, 0.120E+03] d Ewald = 0.1588161E+02 0.254E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 209764 2
maximum distance moved by ions : 0.18E-01
--------------------------------------- Ionic step 3442 -------------------------------------------
RANDOM_SEED = 569612804 210406 2
--------------------------------------- Ionic step 3443 -------------------------------------------
RANDOM_SEED = 569612804 211048 2
--------------------------------------- Ionic step 3444 -------------------------------------------
RANDOM_SEED = 569612804 211690 2
--------------------------------------- Ionic step 3445 -------------------------------------------
RANDOM_SEED = 569612804 212332 2
--------------------------------------- Ionic step 3446 -------------------------------------------
RANDOM_SEED = 569612804 212974 2
--------------------------------------- Ionic step 3447 -------------------------------------------
RANDOM_SEED = 569612804 213616 2
--------------------------------------- Ionic step 3448 -------------------------------------------
RANDOM_SEED = 569612804 214258 2
--------------------------------------- Ionic step 3449 -------------------------------------------
RANDOM_SEED = 569612804 214900 2
--------------------------------------- Ionic step 3450 -------------------------------------------
RANDOM_SEED = 569612804 215542 2
--------------------------------------- Ionic step 3451 -------------------------------------------
RANDOM_SEED = 569612804 216184 2
--------------------------------------- Ionic step 3452 -------------------------------------------
RANDOM_SEED = 569612804 216826 2
--------------------------------------- Ionic step 3453 -------------------------------------------
RANDOM_SEED = 569612804 217468 2
--------------------------------------- Ionic step 3454 -------------------------------------------
RANDOM_SEED = 569612804 218110 2
--------------------------------------- Ionic step 3455 -------------------------------------------
RANDOM_SEED = 569612804 218752 2
--------------------------------------- Ionic step 3456 -------------------------------------------
RANDOM_SEED = 569612804 219394 2
--------------------------------------- Ionic step 3457 -------------------------------------------
RANDOM_SEED = 569612804 220036 2
--------------------------------------- Ionic step 3458 -------------------------------------------
RANDOM_SEED = 569612804 220678 2
--------------------------------------- Ionic step 3459 -------------------------------------------
--------------------------------------------
Iteration 3459( 1) number of electron 519.9999921 magnetization
--------------------------------------------
Iteration 3459( 2) number of electron 519.9999921 magnetization
--------------------------------------------
Iteration 3459( 3) number of electron 519.9999921 magnetization
--------------------------------------------
Iteration 3459( 4) number of electron 520.0000098 magnetization
--------------------------------------------
Iteration 3459( 5) number of electron 520.0000096 magnetization
--------------------------------------------
Iteration 3459( 6) number of electron 520.0000094 magnetization
--------------------------------------------
Iteration 3459( 7) number of electron 520.0000094 magnetization
--------------------------------------------
Iteration 3459( 8) number of electron 520.0000095 magnetization
--------------------------------------------
Iteration 3459( 9) number of electron 520.0000095 magnetization
--------------------------------------------
Iteration 3459( 10) number of electron 520.0000095 magnetization
--------------------------------------------
Iteration 3459( 11) number of electron 520.0000095 magnetization
--------------------------------------------
Iteration 3459( 12) number of electron 520.0000095 magnetization
--------------------------------------------
Iteration 3459( 13) number of electron 520.0000095 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 4.0330908 1.8164104 -7.6601690 -3.6589818 -1.2671649 5.4819636
in kB 7.5650051 3.4071026 -14.3684387 -6.8632762 -2.3768643 10.2827049
external PRESSURE = -1.1321103 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.88 kB
total pressure = 5.75 kB
Total+kin. 14.470 10.037 -7.251 -7.714 -3.210 11.501
energy-cutoff : 400.00
volume of cell : 854.16
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.72935 4.07519 10.70385 1.845026 -1.573232 1.507987
1.46741 1.77345 1.28774 -0.333647 -1.018809 0.602789
3.59226 3.78944 2.73729 1.425965 -0.153533 -1.661112
1.51882 1.76723 3.96182 -0.214032 -0.653314 0.301037
3.92011 4.06556 5.30046 0.223181 -1.210946 -0.123872
1.62773 1.93464 6.70600 0.395546 -2.095026 -1.835596
3.78126 3.79182 8.00532 1.540532 2.308368 0.356258
1.53485 1.86418 9.29490 0.142508 0.447135 0.911067
4.32245 8.62289 10.58902 1.149982 -0.259625 1.257000
1.85899 6.17447 1.37109 -0.370719 0.542397 0.006973
3.96654 8.21618 2.64536 1.642116 0.638521 0.331299
1.89960 6.22517 3.95849 -0.251212 0.089608 0.055241
4.61408 8.80069 5.28760 0.798500 -0.039554 0.799909
1.85363 6.16837 6.49829 0.071591 0.788427 -0.401650
3.96146 8.22887 7.97266 1.175243 0.019687 -0.771367
1.96663 6.23535 9.43874 -0.616649 0.491341 0.453489
8.78014 4.55983 10.70959 -1.991310 1.845472 0.374555
5.81074 2.27063 1.54138 -2.116533 -1.637280 2.528791
8.08493 3.98683 2.66564 -0.835995 1.368242 1.550092
6.04759 1.84112 4.10941 -1.694174 0.621686 -0.119111
8.65623 4.48602 5.32364 -0.592110 0.124330 -1.314650
6.02335 1.99247 6.69272 0.413484 1.323378 -2.816558
8.07185 4.04476 7.91001 1.116279 0.881778 1.085897
5.93766 1.87167 9.39313 -0.684266 0.817278 2.077751
9.20910 9.14801 10.79742 -1.010537 -2.284206 0.896171
5.91344 5.97533 1.10981 0.057271 -0.103721 -1.461942
9.04183 8.97858 2.88294 1.075750 -0.799462 1.095619
6.77863 6.84801 3.71746 -0.545343 -0.335173 3.060065
9.28289 9.14660 5.56277 0.897708 -0.678381 -0.598255
6.01831 6.11377 6.31430 0.381263 0.927064 -0.268733
8.93740 8.73490 8.19258 0.416054 0.784684 -0.293831
6.71036 6.66516 9.13013 0.303088 0.551597 0.039753
0.79597 0.91001 5.32396 -1.095586 -0.591295 1.339452
2.83171 4.70043 1.36897 -1.040208 -0.417167 -0.904840
4.28456 2.85026 1.26397 -0.011679 0.623416 0.308192
2.33950 2.56651 10.62059 -0.603161 0.130297 0.916291
0.69564 1.01670 2.67876 -1.349631 -1.495726 -0.736576
2.91820 4.62508 4.04196 -1.116680 1.837676 -0.323460
4.46173 2.91341 3.97014 0.144232 0.518052 1.454956
2.24383 2.53345 2.59912 1.841737 2.309533 0.571455
0.61690 0.99317 10.66727 0.213122 0.266299 -0.068529
2.94108 4.81240 6.60750 0.255556 -1.164442 -0.047130
4.57220 3.07569 6.62799 -0.278698 -0.435070 0.612946
2.34499 2.52448 5.22737 0.490301 0.846754 1.622136
0.76081 1.30161 8.01620 -0.353842 -0.550304 -1.526870
2.88192 4.73518 9.46053 -1.192431 0.812430 -0.601064
4.49123 2.98214 9.41357 1.172313 -0.214179 -0.385522
2.45814 2.75200 8.00507 -0.103681 0.063633 -0.117972
0.89918 5.22001 5.29252 0.940921 1.669627 -0.543553
2.60849 0.36905 1.28423 0.273308 -0.350862 -1.182651
4.88402 7.63349 1.25407 0.555816 -0.869773 -0.289440
2.77831 6.92819 10.74434 0.358284 0.652288 -0.402966
0.92704 5.69390 2.65239 0.726107 -1.200734 1.117747
2.80435 0.40449 3.87022 -1.786469 1.056495 0.456901
5.14539 7.89232 3.91813 1.501915 -1.806184 -0.509761
2.99719 6.87863 2.67364 -1.076328 -0.034208 0.365640
0.85408 5.45689 10.71663 0.973086 0.132744 0.274002
2.93179 0.51603 6.62745 -1.617159 0.114777 0.648482
4.94060 7.62475 6.60254 0.039259 -0.422378 -0.679057
2.80404 6.88668 5.27186 -1.190771 -0.830572 0.370313
1.10745 5.53851 8.04838 -0.543340 -0.570136 -1.137590
2.74822 0.50187 9.15283 -0.859277 -1.111068 1.139523
5.00122 7.67199 9.26119 -0.595714 0.215870 -0.099124
2.78235 7.04561 8.08440 0.408966 0.046978 -0.774969
5.11336 0.92185 5.39322 1.207603 0.390170 -0.474034
7.53099 4.94293 1.27803 -0.539154 -0.460745 -0.713437
9.07842 3.45992 1.36867 1.895474 -1.424897 -0.085077
6.49013 2.51760 0.15463 1.400722 -0.104142 -2.334261
5.46337 1.05521 2.68501 -0.191712 0.758419 -1.092975
7.70077 5.07377 3.97630 0.292508 1.276864 -0.178213
9.03518 3.34468 4.06447 1.082216 -0.224843 -0.249843
6.70292 2.96514 2.80286 1.566774 1.300190 -1.091829
4.87798 0.70849 10.45801 0.537876 1.034989 -0.198002
7.59938 5.03593 6.57522 0.755395 -0.946511 -0.432984
0.40606 3.11700 6.61641 -3.392306 2.549037 0.288435
6.62077 2.91674 5.30644 -0.055064 -2.459691 1.448336
5.29873 1.09923 7.97126 1.050187 -0.938326 0.157189
7.81708 5.22581 9.16572 -0.073562 -0.123437 0.835099
9.16503 3.51244 9.46540 0.117654 -0.154646 -0.806322
6.85590 2.97089 7.95930 -1.642165 -1.104038 1.068174
5.17337 5.15378 5.27459 0.582152 1.373855 1.236590
7.62002 8.74742 0.72989 1.178976 1.146742 -0.131359
0.87769 7.76652 1.45897 -0.351300 1.302600 -1.581836
6.93675 6.84854 10.71369 -1.197434 -0.701161 -0.272281
5.95506 5.92977 2.72475 -0.590793 0.652242 -1.392450
7.45631 0.77440 4.27213 -0.753271 0.675128 -0.448792
0.95414 7.80675 4.01832 0.352577 -0.526003 0.703997
7.74103 7.77490 2.91165 1.138946 0.956712 -0.893596
5.03790 5.13888 10.77891 1.061848 0.652177 0.940915
7.49858 0.87336 6.76225 -0.083954 -0.567517 -0.551738
9.47872 7.73369 6.44053 -0.325845 -0.361626 0.502321
7.00304 7.12920 5.35414 -0.821930 -1.362661 -0.125525
5.94620 5.93086 7.94564 0.145630 0.074912 -1.709483
7.48689 0.93170 9.33175 0.225601 0.534656 0.091333
9.60702 7.91611 9.67624 0.119032 0.381772 -0.132504
7.46177 7.95677 8.31283 -1.154163 -1.274802 -0.275936
6.40168 9.06700 0.37223 0.867760 -0.178987 -0.137557
1.54403 4.66322 7.94235 -0.421294 -0.586356 0.352998
7.55980 1.13434 2.12914 0.454590 -0.099361 -0.945305
1.38900 8.38142 7.75742 -0.872725 0.709424 0.491781
4.72307 4.72470 2.51688 -1.019003 -1.148979 0.294246
4.57911 5.00307 8.16659 -0.590431 -1.445172 -0.238514
7.58482 8.28371 1.64857 -0.526549 -0.384105 -0.657892
6.65422 9.03199 8.06865 -0.315794 -0.157795 0.282073
-----------------------------------------------------------------------------------
total drift: 0.009903 -0.004411 0.033775
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.0371727382 eV
energy without entropy= -741.0719371206 energy(sigma->0) = -741.04876087
d Force = 0.2560293E+00[-0.116E+02, 0.121E+02] d Energy = 0.3258627E+00-0.698E-01
d Force =-0.2867755E+02[-0.111E+03, 0.538E+02] d Ewald =-0.3223242E+02 0.355E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 221320 2
maximum distance moved by ions : 0.75E-02
--------------------------------------- Ionic step 3460 -------------------------------------------
RANDOM_SEED = 569612804 221962 2
--------------------------------------- Ionic step 3461 -------------------------------------------
RANDOM_SEED = 569612804 222604 2
--------------------------------------- Ionic step 3462 -------------------------------------------
RANDOM_SEED = 569612804 223246 2
--------------------------------------- Ionic step 3463 -------------------------------------------
RANDOM_SEED = 569612804 223888 2
--------------------------------------- Ionic step 3464 -------------------------------------------
RANDOM_SEED = 569612804 224530 2
--------------------------------------- Ionic step 3465 -------------------------------------------
RANDOM_SEED = 569612804 225172 2
--------------------------------------- Ionic step 3466 -------------------------------------------
RANDOM_SEED = 569612804 225814 2
--------------------------------------- Ionic step 3467 -------------------------------------------
RANDOM_SEED = 569612804 226456 2
--------------------------------------- Ionic step 3468 -------------------------------------------
RANDOM_SEED = 569612804 227098 2
--------------------------------------- Ionic step 3469 -------------------------------------------
RANDOM_SEED = 569612804 227740 2
--------------------------------------- Ionic step 3470 -------------------------------------------
RANDOM_SEED = 569612804 228382 2
--------------------------------------- Ionic step 3471 -------------------------------------------
RANDOM_SEED = 569612804 229024 2
--------------------------------------- Ionic step 3472 -------------------------------------------
RANDOM_SEED = 569612804 229666 2
--------------------------------------- Ionic step 3473 -------------------------------------------
RANDOM_SEED = 569612804 230308 2
--------------------------------------- Ionic step 3474 -------------------------------------------
RANDOM_SEED = 569612804 230950 2
--------------------------------------- Ionic step 3475 -------------------------------------------
RANDOM_SEED = 569612804 231592 2
--------------------------------------- Ionic step 3476 -------------------------------------------
RANDOM_SEED = 569612804 232234 2
--------------------------------------- Ionic step 3477 -------------------------------------------
RANDOM_SEED = 569612804 232876 2
--------------------------------------- Ionic step 3478 -------------------------------------------
RANDOM_SEED = 569612804 233518 2
--------------------------------------- Ionic step 3479 -------------------------------------------
RANDOM_SEED = 569612804 234160 2
--------------------------------------- Ionic step 3480 -------------------------------------------
RANDOM_SEED = 569612804 234802 2
--------------------------------------- Ionic step 3481 -------------------------------------------
RANDOM_SEED = 569612804 235444 2
--------------------------------------- Ionic step 3482 -------------------------------------------
RANDOM_SEED = 569612804 236086 2
--------------------------------------- Ionic step 3483 -------------------------------------------
RANDOM_SEED = 569612804 236728 2
--------------------------------------- Ionic step 3484 -------------------------------------------
RANDOM_SEED = 569612804 237370 2
--------------------------------------- Ionic step 3485 -------------------------------------------
RANDOM_SEED = 569612804 238012 2
--------------------------------------- Ionic step 3486 -------------------------------------------
RANDOM_SEED = 569612804 238654 2
--------------------------------------- Ionic step 3487 -------------------------------------------
RANDOM_SEED = 569612804 239296 2
--------------------------------------- Ionic step 3488 -------------------------------------------
RANDOM_SEED = 569612804 239938 2
--------------------------------------- Ionic step 3489 -------------------------------------------
RANDOM_SEED = 569612804 240580 2
--------------------------------------- Ionic step 3490 -------------------------------------------
RANDOM_SEED = 569612804 241222 2
--------------------------------------- Ionic step 3491 -------------------------------------------
RANDOM_SEED = 569612804 241864 2
--------------------------------------- Ionic step 3492 -------------------------------------------
--------------------------------------------
Iteration 3492( 1) number of electron 520.0000095 magnetization
--------------------------------------------
Iteration 3492( 2) number of electron 520.0000095 magnetization
--------------------------------------------
Iteration 3492( 3) number of electron 520.0000095 magnetization
--------------------------------------------
Iteration 3492( 4) number of electron 520.0000168 magnetization
--------------------------------------------
Iteration 3492( 5) number of electron 520.0000167 magnetization
--------------------------------------------
Iteration 3492( 6) number of electron 520.0000169 magnetization
--------------------------------------------
Iteration 3492( 7) number of electron 520.0000169 magnetization
--------------------------------------------
Iteration 3492( 8) number of electron 520.0000168 magnetization
--------------------------------------------
Iteration 3492( 9) number of electron 520.0000168 magnetization
--------------------------------------------
Iteration 3492( 10) number of electron 520.0000168 magnetization
--------------------------------------------
Iteration 3492( 11) number of electron 520.0000168 magnetization
--------------------------------------------
Iteration 3492( 12) number of electron 520.0000168 magnetization
--------------------------------------------
Iteration 3492( 13) number of electron 520.0000168 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -12.1032995 15.8742694 -8.9917475 -5.1989815 -3.6527897 -10.5791310
in kB -22.6493918 29.7061596 -16.8266193 -9.7290634 -6.8356124 -19.7971540
external PRESSURE = -3.2566172 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.50 kB
total pressure = 4.24 kB
Total+kin. -16.529 37.493 -8.244 -10.679 -6.843 -19.430
energy-cutoff : 400.00
volume of cell : 856.17
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.82265 4.08267 10.75435 -0.618933 -0.736071 -0.950464
1.48912 1.69151 1.30253 -0.520008 0.266978 -0.607201
3.65055 3.77253 2.70837 -0.000356 0.747193 0.315171
1.60105 1.73544 3.98875 -0.392898 0.017184 0.757487
3.90781 4.06258 5.38274 1.419488 -0.146723 -0.456100
1.46388 1.92056 6.63401 1.721947 -0.786706 -0.295610
3.83314 3.70861 8.04918 0.751463 2.476132 -0.858635
1.54823 1.91466 9.26907 0.068882 -0.915747 0.325922
4.53022 8.60276 10.54753 -0.734941 1.432339 0.621508
1.81287 6.11813 1.32418 -0.282108 0.047962 1.177422
4.03786 8.13355 2.59820 2.130956 1.278475 1.274241
1.93525 6.15556 4.01509 0.106509 -0.240710 -0.621154
4.65474 8.84172 5.37011 -0.723642 -0.214020 -1.246282
1.89567 6.12540 6.54213 0.295115 1.027121 0.645491
3.94570 8.15856 7.88935 0.687294 1.504774 0.109390
1.91697 6.19235 9.44889 -0.498498 -0.536409 -1.057965
8.63625 4.57111 10.73648 2.064811 0.494941 1.001072
5.89680 2.21754 1.51109 -0.757430 0.840055 1.699097
8.18463 4.07805 2.77406 0.354589 -1.273310 -1.912013
6.02722 1.86224 4.10002 -0.392444 1.498362 0.703956
8.68876 4.55576 5.34757 0.408563 -0.111789 -0.367916
6.09887 2.00468 6.73818 -0.005269 0.143287 -2.619928
8.08429 4.02885 8.03234 0.687364 -1.375110 -2.737140
5.94441 1.86292 9.54687 -0.184126 -0.198122 -2.032749
9.28815 8.86786 10.75877 -0.583067 2.692332 2.082692
5.97510 6.08910 1.03562 -1.881930 -2.929542 0.094133
9.02580 8.88129 2.91865 -0.000599 1.090261 -1.202228
6.70564 6.82316 3.73861 0.124884 0.162727 1.532077
9.23121 8.97361 5.50296 0.159478 1.252941 1.235689
6.13528 6.17671 6.30401 -1.032613 -1.469841 0.371071
8.89343 8.68717 8.17241 1.653819 1.134521 -1.417908
6.67039 6.71374 9.03252 -0.422210 -0.628480 -0.998319
0.57556 1.01219 5.37442 0.663818 -0.257720 -0.530201
2.79403 4.66735 1.28511 0.822923 -0.283775 0.370215
4.36783 2.91435 1.22010 0.852559 -0.778289 0.678022
2.31959 2.55000 10.65900 -0.155401 -1.111752 0.143059
0.79006 0.93407 2.70515 -0.612274 -0.133139 -0.471621
2.96988 4.71544 4.08438 -0.021297 -0.125549 -0.735936
4.61371 3.09480 4.07680 -0.364709 -1.550913 -0.095818
2.35190 2.60808 2.64991 0.084808 -0.709393 0.203825
0.46831 0.84643 0.02111 1.187458 0.146385 -0.769759
2.89057 4.65724 6.69242 0.460761 0.575132 -0.695233
4.62975 3.01155 6.57169 -0.336850 0.185449 2.305826
2.48615 2.47575 5.34789 -2.035089 0.092816 -0.856214
0.69652 1.39545 7.95711 -0.586763 0.100565 0.966768
2.83584 4.69377 9.42984 0.335678 0.337433 0.570921
4.54489 2.92187 9.40493 0.838426 0.387502 1.365021
2.52266 2.66437 7.99884 -0.705038 -0.439974 0.191252
0.95175 5.37282 5.28797 -1.644051 -1.628226 -0.710911
2.77545 0.32622 1.30941 -0.285445 0.758893 -1.402638
4.98796 7.51401 1.16596 -0.848830 1.011335 -0.867532
2.66861 6.94346 10.70261 1.155617 0.574082 0.375485
1.01317 5.48852 2.72762 0.639546 1.045515 -0.580578
2.74904 0.35109 4.01944 0.001742 -0.107329 -0.878031
5.26502 7.84589 3.85206 -1.039235 0.759343 0.539223
2.97139 6.94570 2.59004 -2.267268 -1.668687 1.155999
0.82027 5.37188 0.06278 -1.734644 -1.025026 -1.211424
2.68983 0.41231 6.62527 1.031228 -0.634269 -0.111507
5.07619 7.67955 6.50114 -1.405917 -0.123100 1.502211
2.75625 6.87097 5.32084 0.565517 -0.256864 -0.402458
0.98003 5.52677 7.96954 0.987697 -0.800157 0.599829
2.64501 0.34225 9.16510 0.019387 0.086992 1.790883
5.08972 7.74600 9.16343 0.166123 -0.930665 -0.005590
2.78617 7.01603 8.01562 -0.571380 -1.676697 -0.059143
5.16873 0.86786 5.35036 0.670659 1.410152 -0.543919
7.54275 4.92166 1.34279 -0.753543 1.077597 -1.515809
9.20443 3.44614 1.27957 -0.457544 -0.183755 2.106228
6.69389 2.51069 0.15371 -0.243325 -0.055958 -1.344026
5.43623 1.14207 2.63234 -0.482700 -0.509890 0.260119
7.74540 5.12946 4.00574 -0.894845 1.535940 -0.360685
9.16406 3.42802 4.04902 0.983054 0.051241 0.877759
6.91410 2.89094 2.77337 -0.198362 1.157310 -0.734799
5.00587 0.76477 10.49571 0.014826 0.701647 -0.112271
7.56426 4.93808 6.54453 -0.146057 0.854942 0.697026
9.30778 3.62570 6.73907 -0.394961 0.625473 -0.166974
6.75526 2.80420 5.36255 -0.516716 -1.553274 0.603570
5.30140 1.09456 7.97490 1.603071 -2.044334 0.553671
7.75062 5.18946 9.10855 -0.922086 1.933638 3.369912
9.20964 3.60043 9.42913 -0.288700 -0.265241 0.162597
6.88426 2.86866 8.01634 -0.056346 0.498471 1.105521
5.16202 5.22983 5.44019 -0.314108 0.322415 -0.342339
7.65625 8.62156 0.69660 4.471158 -0.573308 1.335924
0.76035 7.66177 1.39033 1.065272 -0.633446 -0.139029
6.86826 6.87212 10.59852 0.930393 -0.894974 -0.568585
5.83172 6.02592 2.65301 1.146046 -0.970919 -0.776499
7.41739 0.79552 4.18484 0.898878 -1.251763 0.119489
0.85270 7.70904 4.04995 0.557820 -0.409337 -0.302397
7.73296 7.71220 2.84223 0.057655 -0.355837 -0.455146
5.11565 5.08959 10.81502 1.563375 1.747433 0.696867
7.35731 0.61506 6.67397 0.551315 1.382157 -0.134789
9.63309 7.73632 6.58271 -1.107297 0.226192 -0.355363
7.07918 7.08964 5.36919 0.764960 0.216280 -2.099824
5.87826 5.95924 7.87078 0.496710 0.094459 0.161719
7.58928 0.89520 9.33949 -1.396967 -0.441733 0.535311
9.49780 7.75741 9.60614 0.967255 -1.547657 -0.197103
7.48898 7.82784 8.11275 -1.921494 -1.104724 1.169037
6.96322 8.98415 0.17844 -2.894272 0.110195 -0.831083
1.32870 4.60235 7.99691 -0.185077 -0.182514 0.027887
7.75220 1.04658 1.91452 0.210185 -0.418573 0.414076
1.30542 8.54856 7.87285 -0.491933 0.195476 0.618239
4.77730 4.61511 2.63914 -0.209486 0.333224 -0.608142
4.68535 4.90432 8.24717 -0.934136 -1.638404 -0.467967
7.57078 7.96983 1.59632 -0.411925 0.731373 0.060619
6.62471 8.91185 7.98578 -0.524789 1.450532 0.255154
-----------------------------------------------------------------------------------
total drift: 0.009148 -0.014576 0.012727
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.2873581930 eV
energy without entropy= -741.2992673869 energy(sigma->0) = -741.29132792
d Force =-0.1010869E+00[-0.117E+02, 0.115E+02] d Energy = 0.2501855E+00-0.351E+00
d Force = 0.8946471E+01[-0.715E+02, 0.894E+02] d Ewald =-0.5028300E+01 0.140E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 242506 2
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 3493 -------------------------------------------
RANDOM_SEED = 569612804 243148 2
--------------------------------------- Ionic step 3494 -------------------------------------------
RANDOM_SEED = 569612804 243790 2
--------------------------------------- Ionic step 3495 -------------------------------------------
RANDOM_SEED = 569612804 244432 2
--------------------------------------- Ionic step 3496 -------------------------------------------
RANDOM_SEED = 569612804 245074 2
--------------------------------------- Ionic step 3497 -------------------------------------------
RANDOM_SEED = 569612804 245716 2
--------------------------------------- Ionic step 3498 -------------------------------------------
RANDOM_SEED = 569612804 246358 2
--------------------------------------- Ionic step 3499 -------------------------------------------
RANDOM_SEED = 569612804 247000 2
--------------------------------------- Ionic step 3500 -------------------------------------------
RANDOM_SEED = 569612804 247642 2
--------------------------------------- Ionic step 3501 -------------------------------------------
RANDOM_SEED = 569612804 248284 2
--------------------------------------- Ionic step 3502 -------------------------------------------
RANDOM_SEED = 569612804 248926 2
--------------------------------------- Ionic step 3503 -------------------------------------------
RANDOM_SEED = 569612804 249568 2
--------------------------------------- Ionic step 3504 -------------------------------------------
RANDOM_SEED = 569612804 250210 2
--------------------------------------- Ionic step 3505 -------------------------------------------
--------------------------------------------
Iteration 3505( 1) number of electron 520.0000168 magnetization
--------------------------------------------
Iteration 3505( 2) number of electron 520.0000168 magnetization
--------------------------------------------
Iteration 3505( 3) number of electron 520.0000168 magnetization
--------------------------------------------
Iteration 3505( 4) number of electron 520.0000234 magnetization
--------------------------------------------
Iteration 3505( 5) number of electron 520.0000234 magnetization
--------------------------------------------
Iteration 3505( 6) number of electron 520.0000233 magnetization
--------------------------------------------
Iteration 3505( 7) number of electron 520.0000233 magnetization
--------------------------------------------
Iteration 3505( 8) number of electron 520.0000233 magnetization
--------------------------------------------
Iteration 3505( 9) number of electron 520.0000233 magnetization
--------------------------------------------
Iteration 3505( 10) number of electron 520.0000233 magnetization
--------------------------------------------
Iteration 3505( 11) number of electron 520.0000233 magnetization
--------------------------------------------
Iteration 3505( 12) number of electron 520.0000233 magnetization
--------------------------------------------
Iteration 3505( 13) number of electron 520.0000233 magnetization
--------------------------------------------
Iteration 3505( 14) number of electron 520.0000233 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -4.1181938 9.0714254 -26.1485708 5.5941907 -6.4674210 -4.5280212
in kB -7.6773569 16.9114360 -48.7475628 10.4289892 -12.0569119 -8.4413791
external PRESSURE = -13.1711612 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.08 kB
total pressure = -6.09 kB
Total+kin. 0.334 23.545 -42.140 10.475 -11.951 -8.921
energy-cutoff : 400.00
volume of cell : 859.42
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.87850 3.95697 10.66960 -2.128019 -1.010177 1.846825
1.50402 1.71301 1.34025 0.869543 0.821376 -0.906346
3.64346 3.85491 2.66142 0.754824 -0.303853 -0.839956
1.58849 1.70753 3.98123 -0.106850 1.137470 0.580821
3.98830 4.13044 5.33087 -1.460186 -1.197292 -0.013077
1.57880 1.85493 6.64424 -0.756647 1.012231 0.273607
3.86725 3.76450 8.03759 -2.055522 -0.287203 -0.007300
1.55191 1.86343 9.30094 -0.647347 0.274755 -0.521609
4.52793 8.59829 10.65169 -0.598977 0.359183 -1.436740
1.86356 6.13544 1.35846 0.672717 -0.061494 -1.416526
4.09716 8.17810 2.59061 0.108879 -1.300428 0.652640
1.93079 6.14510 3.96217 -0.771856 0.682744 0.995491
4.63454 8.83437 5.34300 1.568047 -0.686374 0.475350
1.92561 6.16270 6.62269 0.322125 0.174563 -1.218452
3.92089 8.28885 7.98692 1.174385 -1.644397 0.357542
1.86848 6.19494 9.45625 1.931780 0.382112 1.651350
8.68601 4.60955 10.79334 1.458260 -0.872138 -2.121161
5.92633 2.22111 1.51425 -0.736614 0.466288 -0.384933
8.19987 4.00801 2.72513 0.402524 1.331723 0.954778
5.97448 1.90912 4.10875 0.418378 0.606312 -0.902530
8.73653 4.62702 5.34803 -1.846041 -1.278006 0.005494
6.05049 2.00437 6.61121 0.659089 -0.719561 1.553849
8.07285 3.96229 7.91320 0.280609 1.007816 1.331873
6.00977 1.76926 9.46350 -0.909913 1.420257 -0.289496
9.33569 9.04152 10.87406 -1.008553 -3.250738 -1.101394
5.93843 5.82440 0.98964 0.963000 1.846882 0.788340
8.94299 8.80735 2.86835 0.833180 -0.919208 1.177688
6.77165 6.67720 3.79060 0.331949 1.322613 -2.311410
9.28665 9.05202 5.49914 -0.625555 -0.106072 0.284116
6.06893 6.21930 6.33287 -0.071293 -0.538491 0.634049
8.92162 8.64751 8.16185 -0.683452 0.534139 -0.494756
6.70652 6.63536 9.03122 -0.745385 -0.262927 -0.332615
0.67915 0.93082 5.34485 0.038956 0.210616 -0.033143
2.93900 4.67697 1.26656 -1.646734 0.056231 0.101031
4.40915 2.85082 1.33668 -0.356540 0.169146 -1.232587
2.41879 2.45437 10.65754 -0.956010 0.416506 0.883435
0.81256 0.94280 2.68135 -0.946469 -0.724704 0.240374
3.02098 4.78198 3.96811 0.032883 -0.675111 0.946727
4.51658 3.02859 4.06575 0.441379 0.069747 0.089582
2.34589 2.63142 2.61643 -0.236311 -0.616900 0.988831
0.69818 0.87800 10.63941 -0.142155 1.374042 0.958391
2.89205 4.65022 6.58732 0.716869 0.582544 0.063619
4.57825 2.94609 6.70120 0.208458 1.099775 -0.760070
2.27852 2.57563 5.28396 0.249539 0.079904 -0.223188
0.67511 1.31918 7.95129 1.432382 1.457090 0.579470
2.91288 4.72114 9.50929 0.088366 -0.434785 -0.887755
4.59902 2.94499 9.45655 0.236004 -0.400558 -1.260081
2.46562 2.72179 7.98472 0.019873 -0.652176 0.960411
0.85945 5.39425 5.24000 1.187890 0.435810 0.155068
2.74051 0.34394 1.26019 0.050283 0.075935 0.391072
4.98984 7.55241 1.13459 -0.459393 -0.856275 1.544410
2.74873 6.96575 10.69805 -0.325598 -0.610850 0.792446
1.00546 5.52234 2.65391 0.046614 -0.634393 0.471286
2.84172 0.45915 4.05857 -1.738132 0.410604 -2.447025
5.20385 7.86272 3.91783 0.342148 -0.762393 -0.196051
2.86539 6.90861 2.68003 1.969814 1.981526 -0.485081
0.87187 5.40758 10.73818 0.030448 -0.560249 0.790081
2.78330 0.53221 6.60824 0.255365 -0.725785 1.229652
4.94235 7.67589 6.58636 0.243772 0.428122 -0.571212
2.75000 6.81459 5.32178 0.098004 0.337514 -0.108809
1.14148 5.45323 8.09108 -1.175412 -0.955289 -1.197773
2.65315 0.32028 9.29510 -0.278323 0.991029 -0.657672
5.09135 7.70161 9.20113 -0.655780 0.602146 0.414173
2.81629 6.97676 8.03734 -0.184383 0.425264 -0.812192
5.17498 1.00276 5.36072 -0.794586 -1.409499 -0.182242
7.60227 4.96489 1.27031 -0.949471 -0.418308 0.441843
9.15756 3.33083 1.49689 0.743585 0.467971 -1.831241
6.64189 2.71998 10.79362 0.478079 -1.467568 0.733281
5.45354 1.09937 2.63170 0.686381 0.337149 0.647423
7.68077 5.20376 3.91424 0.904470 -0.696701 0.808877
9.07611 3.45969 4.16354 0.718399 -0.577495 -1.333682
6.89734 2.99671 2.70819 -1.668968 -0.958979 0.054893
5.02730 0.74742 10.57578 0.488458 0.813896 -1.192798
7.52796 4.98400 6.55678 0.595543 0.238363 -0.201817
9.31977 3.65563 6.77179 -0.436684 -0.065654 -0.312802
6.72500 2.83418 5.34572 -0.724581 -0.495339 -0.348396
5.43836 0.98888 7.93993 -1.025619 0.296725 0.569286
7.75590 5.13990 9.23169 -0.223731 0.046033 -0.974201
9.24484 3.56490 9.49679 0.222227 -0.817777 0.322557
6.91261 2.81754 8.00339 -1.092862 0.471792 0.418168
5.13870 5.26663 5.41187 1.034845 0.731206 -0.216578
7.69142 8.54823 0.62202 1.558139 2.059563 -1.758496
0.80115 7.59025 1.39624 -0.488139 2.457468 -0.674731
6.86616 6.72559 10.59367 -0.384898 -0.015604 1.323349
5.89338 6.00797 2.58721 0.322884 0.374815 0.387529
7.43270 0.83378 4.19133 0.714902 -1.118051 -0.842495
0.85905 7.70124 4.03694 -0.523307 1.000445 -0.264335
7.77999 7.59650 2.83385 -0.836184 0.368286 0.462584
5.05295 5.03373 10.82924 2.012769 0.957402 -0.611691
7.42854 0.78313 6.72291 1.382214 -0.819079 -1.229753
9.58053 7.76453 6.55164 -0.301392 -0.705481 1.070416
7.06327 7.09601 5.35344 -0.455014 -0.063039 0.278924
5.83340 5.93062 7.89793 0.996519 -0.129757 -0.455005
7.46214 0.85948 9.42066 1.656968 -0.859265 -0.194729
9.60410 7.75011 9.69009 -1.146991 1.404562 -0.032248
7.41456 7.83358 8.12141 1.057901 -1.297008 0.629455
6.88998 8.89707 10.84079 -0.362147 -0.046905 0.751106
1.26441 4.45488 8.20259 0.055177 0.701489 -0.307998
7.78538 1.07554 1.86015 0.335489 -0.543540 0.087746
1.28252 8.52775 7.95879 0.179990 -0.053995 0.240007
4.80059 4.67651 2.40174 -0.474426 -0.676882 0.862403
4.63705 4.90122 8.14572 0.173505 -0.007504 -0.044264
7.57905 7.89872 1.29282 -0.447062 -1.830783 2.316950
6.64684 8.86636 7.90453 -0.170219 0.808459 0.627690
-----------------------------------------------------------------------------------
total drift: -0.002952 -0.002399 0.017920
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.7223104739 eV
energy without entropy= -741.7344946218 energy(sigma->0) = -741.72637186
d Force = 0.4240814E+00[-0.116E+02, 0.125E+02] d Energy = 0.4349523E+00-0.109E-01
d Force = 0.5474906E+01[-0.893E+02, 0.100E+03] d Ewald =-0.2698512E+02 0.325E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 250852 2
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 3506 -------------------------------------------
RANDOM_SEED = 569612804 251494 2
--------------------------------------- Ionic step 3507 -------------------------------------------
RANDOM_SEED = 569612804 252136 2
--------------------------------------- Ionic step 3508 -------------------------------------------
RANDOM_SEED = 569612804 252778 2
--------------------------------------- Ionic step 3509 -------------------------------------------
RANDOM_SEED = 569612804 253420 2
--------------------------------------- Ionic step 3510 -------------------------------------------
RANDOM_SEED = 569612804 254062 2
--------------------------------------- Ionic step 3511 -------------------------------------------
RANDOM_SEED = 569612804 254704 2
--------------------------------------- Ionic step 3512 -------------------------------------------
RANDOM_SEED = 569612804 255346 2
--------------------------------------- Ionic step 3513 -------------------------------------------
RANDOM_SEED = 569612804 255988 2
--------------------------------------- Ionic step 3514 -------------------------------------------
RANDOM_SEED = 569612804 256630 2
--------------------------------------- Ionic step 3515 -------------------------------------------
RANDOM_SEED = 569612804 257272 2
--------------------------------------- Ionic step 3516 -------------------------------------------
RANDOM_SEED = 569612804 257914 2
--------------------------------------- Ionic step 3517 -------------------------------------------
RANDOM_SEED = 569612804 258556 2
--------------------------------------- Ionic step 3518 -------------------------------------------
RANDOM_SEED = 569612804 259198 2
--------------------------------------- Ionic step 3519 -------------------------------------------
RANDOM_SEED = 569612804 259840 2
--------------------------------------- Ionic step 3520 -------------------------------------------
RANDOM_SEED = 569612804 260482 2
--------------------------------------- Ionic step 3521 -------------------------------------------
RANDOM_SEED = 569612804 261124 2
--------------------------------------- Ionic step 3522 -------------------------------------------
--------------------------------------------
Iteration 3522( 1) number of electron 520.0000233 magnetization
--------------------------------------------
Iteration 3522( 2) number of electron 520.0000233 magnetization
--------------------------------------------
Iteration 3522( 3) number of electron 520.0000233 magnetization
--------------------------------------------
Iteration 3522( 4) number of electron 519.9999980 magnetization
--------------------------------------------
Iteration 3522( 5) number of electron 519.9999984 magnetization
--------------------------------------------
Iteration 3522( 6) number of electron 519.9999987 magnetization
--------------------------------------------
Iteration 3522( 7) number of electron 519.9999986 magnetization
--------------------------------------------
Iteration 3522( 8) number of electron 519.9999985 magnetization
--------------------------------------------
Iteration 3522( 9) number of electron 519.9999986 magnetization
--------------------------------------------
Iteration 3522( 10) number of electron 519.9999986 magnetization
--------------------------------------------
Iteration 3522( 11) number of electron 519.9999986 magnetization
--------------------------------------------
Iteration 3522( 12) number of electron 519.9999986 magnetization
--------------------------------------------
Iteration 3522( 13) number of electron 519.9999986 magnetization
--------------------------------------------
Iteration 3522( 14) number of electron 519.9999986 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -12.7916627 4.8205523 -10.4199553 -0.7107363 -6.2033486 2.5493618
in kB -23.8372148 8.9830808 -19.4175470 -1.3244543 -11.5599165 4.7507260
external PRESSURE = -11.4238937 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.11 kB
total pressure = -4.31 kB
Total+kin. -17.311 16.753 -12.376 -1.077 -11.736 4.393
energy-cutoff : 400.00
volume of cell : 859.77
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.75593 3.87000 10.67532 1.510083 1.032548 0.537158
1.48931 1.74734 1.35643 -0.080569 0.005489 -0.795027
3.60550 3.89540 2.65081 -0.443326 -0.393013 -0.020242
1.56134 1.75651 3.97605 -0.727620 -0.274729 0.187406
3.98834 4.05682 5.29870 0.034704 0.671163 0.675461
1.61592 1.85514 6.63366 -0.844715 0.405336 1.282198
3.79527 3.80330 7.95705 -0.608079 -0.124464 0.497899
1.47683 1.85066 9.29555 0.206380 0.465623 0.199106
4.43282 8.69194 10.62545 1.168323 0.510427 -0.514081
1.82208 6.21215 1.37736 1.406168 -0.534203 -0.178376
4.14566 8.15087 2.57638 -0.507694 0.641331 0.248363
1.91779 6.16158 4.02616 -0.501298 0.183131 -1.588311
4.72516 8.77837 5.29771 -0.566941 -0.952371 -0.600905
1.88979 6.14923 6.51408 -1.348622 -0.867508 2.302370
3.98698 8.20734 7.98573 -0.494606 -0.702395 0.002248
1.97323 6.21556 9.47687 0.070095 -0.446795 0.109328
8.80874 4.53799 10.65031 -1.343950 0.921167 2.139405
5.87039 2.23290 1.48166 0.453467 1.142610 -0.963013
8.24063 3.95593 2.71382 -0.873622 1.861273 -0.599809
5.93836 1.98165 4.07824 -0.159114 -1.480107 -3.096065
8.63366 4.58321 5.32099 0.900533 -0.015321 0.884831
6.13593 1.93477 6.61201 -1.375135 -0.246250 1.713627
8.02704 3.99942 7.96383 0.470432 -0.317100 -0.083441
5.93955 1.79953 9.37694 1.253545 1.640625 1.358942
9.28806 8.98782 10.78978 -1.328330 -1.299877 -1.448571
5.98579 5.84552 0.97476 0.151464 -0.420545 0.788236
9.07750 8.75918 2.88516 -0.399533 1.723167 -1.122131
6.70989 6.71104 3.72701 1.147220 -0.423310 -0.585066
9.30984 9.00658 5.45159 -0.403483 -0.844210 -0.370361
6.09678 6.17051 6.31005 0.612549 -0.779559 0.077578
8.93328 8.65669 8.02290 -1.413270 -0.654256 1.583122
6.67829 6.54383 9.05205 1.953556 2.131280 1.868748
0.67212 0.88444 5.35319 1.752134 1.034666 -0.270888
2.83446 4.67258 1.29024 0.659243 -0.340187 0.329566
4.36483 2.90958 1.28528 -0.069852 -0.367753 0.072886
2.39556 2.52747 10.66102 -1.277748 -0.354873 0.103730
0.70185 0.99869 2.68953 0.015341 -0.648351 0.234324
2.97133 4.78839 4.08963 0.521157 -1.262215 -1.159671
4.52390 2.98616 4.05440 -0.843312 -0.028258 -0.138958
2.30980 2.59308 2.67660 0.987025 0.932850 -0.075366
0.49215 1.10545 10.68000 1.330464 -1.258617 0.165473
2.92500 4.70670 6.54322 0.714685 -0.178398 0.408533
4.55628 2.94490 6.54702 0.001688 0.129278 1.281846
2.22598 2.63208 5.28694 0.710246 -1.186311 -0.171472
0.71603 1.37978 7.92635 -0.647784 -0.777813 -0.712068
2.92661 4.62879 9.45867 -1.080017 2.397635 -1.431432
4.59484 3.05497 9.34426 0.581993 -2.058739 0.140099
2.42622 2.71386 8.02117 1.020361 0.557244 -0.813189
0.83759 5.38734 5.29071 0.275423 -0.418097 -0.759831
2.79786 0.41609 1.27782 -1.452200 1.008717 -0.380865
4.87395 7.57543 1.16013 1.860761 -0.928526 0.042955
2.78707 6.90325 0.09435 -1.097461 -0.955681 -1.623974
1.03555 5.49752 2.68792 0.413210 0.875657 0.097136
2.88232 0.39374 3.83899 -0.035420 0.362763 2.139118
5.24230 7.68327 3.81394 0.006703 1.393379 1.705237
2.96963 7.02653 2.72431 -1.748117 -1.668849 -0.239951
0.99888 5.33768 10.73864 -1.157181 -0.281377 0.038633
2.91091 0.48052 6.67582 -0.535071 0.110431 -1.273201
5.07019 7.59929 6.60427 -0.894930 1.184548 -1.245607
2.66730 6.92155 5.31986 1.542588 0.505457 0.373822
1.02824 5.37925 7.93526 0.714233 1.542348 0.758460
2.60182 0.39752 9.19533 -0.419125 0.146258 1.269098
5.00262 7.75777 9.24706 0.661745 -0.923315 -0.476461
2.76493 6.94942 8.01084 0.793487 0.774788 -0.479146
5.22583 0.86648 5.25402 0.013545 -0.178019 0.387499
7.55238 4.88558 1.21752 1.903574 -0.693421 -0.932239
9.22126 3.37627 1.41054 0.303650 0.401823 -0.182846
6.69108 2.39293 0.08842 -0.529874 0.698726 0.411360
5.43939 1.12044 2.54753 0.277118 -0.405142 2.175333
7.73816 5.14889 3.97171 -0.046108 -0.076211 -0.876077
9.18786 3.46792 4.10902 -0.189368 -1.202607 -0.718165
6.75812 3.11658 2.73185 -0.106158 -1.762689 0.125952
5.00411 0.88959 10.38809 -2.102087 -2.213145 1.506668
7.45330 4.90721 6.54597 -0.081512 0.988605 -0.392481
9.23178 3.68336 6.77012 0.127724 -1.387769 -0.764921
6.63467 2.74630 5.32597 2.093233 1.280968 -0.151610
5.40684 0.97068 7.89458 -0.064136 -0.165440 -0.276354
7.76376 5.15321 9.19652 0.047894 0.034112 0.420880
9.16070 3.48170 9.40182 0.659956 -0.187124 0.295773
6.77178 2.84510 8.10129 0.644632 0.601380 -1.448918
5.22076 5.21707 5.32677 -0.414656 0.190349 0.039343
7.68663 8.56974 0.73810 2.351679 -0.872499 0.079075
0.84284 7.71397 1.37275 0.113870 0.086790 0.275120
6.84627 6.80915 10.64019 0.098626 0.069062 -1.678389
5.95800 5.89126 2.58217 -0.134610 0.298570 -0.969003
7.50815 0.75206 4.11228 0.242258 -0.530398 1.004544
0.92406 7.64196 3.98067 -1.232659 1.461678 0.956312
7.80941 7.57153 2.79587 -0.497887 -0.282730 0.460611
5.20583 4.94722 10.76719 -1.575989 -0.258929 -0.121641
7.56398 0.82015 6.67077 -1.006355 -0.081220 -0.343037
9.47446 7.67907 6.52682 0.387989 1.354654 0.373868
7.09945 7.06074 5.26799 -0.747319 -0.101273 1.509537
5.87938 5.87226 7.90378 -0.095725 0.386391 -1.133134
7.52840 0.81375 9.34725 0.460436 -0.728415 -1.144782
9.69343 7.65519 9.71351 -0.465679 1.779069 0.450021
7.60027 7.71139 8.24298 -2.123173 -0.956755 -0.199037
6.86802 8.98764 0.46155 -1.352164 0.362743 -1.048191
1.32612 4.45276 7.94521 0.148546 -0.447181 -0.093989
7.68322 0.91204 1.88041 0.873274 0.031369 0.731682
1.21021 8.53640 8.09943 1.808340 0.147393 -0.267924
4.79141 4.64555 2.68452 -0.284838 0.113132 -0.183156
4.71278 4.83750 8.07543 -0.525072 -0.157266 -0.415882
7.58203 7.81430 1.68911 0.052255 0.798302 -0.282692
6.68429 8.95298 8.02466 -0.248312 -0.290185 0.066329
-----------------------------------------------------------------------------------
total drift: 0.007798 -0.015484 0.044904
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.5793972415 eV
energy without entropy= -741.6036131267 energy(sigma->0) = -741.58746920
d Force = 0.3360740E+00[-0.113E+02, 0.119E+02] d Energy =-0.1429132E+00 0.479E+00
d Force = 0.1258826E+02[-0.885E+02, 0.114E+03] d Ewald = 0.3200273E+01 0.939E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 261766 2
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 3523 -------------------------------------------
RANDOM_SEED = 569612804 262408 2
--------------------------------------- Ionic step 3524 -------------------------------------------
RANDOM_SEED = 569612804 263050 2
--------------------------------------- Ionic step 3525 -------------------------------------------
RANDOM_SEED = 569612804 263692 2
--------------------------------------- Ionic step 3526 -------------------------------------------
RANDOM_SEED = 569612804 264334 2
--------------------------------------- Ionic step 3527 -------------------------------------------
RANDOM_SEED = 569612804 264976 2
--------------------------------------- Ionic step 3528 -------------------------------------------
RANDOM_SEED = 569612804 265618 2
--------------------------------------- Ionic step 3529 -------------------------------------------
RANDOM_SEED = 569612804 266260 2
--------------------------------------- Ionic step 3530 -------------------------------------------
RANDOM_SEED = 569612804 266902 2
--------------------------------------- Ionic step 3531 -------------------------------------------
RANDOM_SEED = 569612804 267544 2
--------------------------------------- Ionic step 3532 -------------------------------------------
RANDOM_SEED = 569612804 268186 2
--------------------------------------- Ionic step 3533 -------------------------------------------
RANDOM_SEED = 569612804 268828 2
--------------------------------------- Ionic step 3534 -------------------------------------------
RANDOM_SEED = 569612804 269470 2
--------------------------------------- Ionic step 3535 -------------------------------------------
RANDOM_SEED = 569612804 270112 2
--------------------------------------- Ionic step 3536 -------------------------------------------
RANDOM_SEED = 569612804 270754 2
--------------------------------------- Ionic step 3537 -------------------------------------------
RANDOM_SEED = 569612804 271396 2
--------------------------------------- Ionic step 3538 -------------------------------------------
RANDOM_SEED = 569612804 272038 2
--------------------------------------- Ionic step 3539 -------------------------------------------
RANDOM_SEED = 569612804 272680 2
--------------------------------------- Ionic step 3540 -------------------------------------------
RANDOM_SEED = 569612804 273322 2
--------------------------------------- Ionic step 3541 -------------------------------------------
RANDOM_SEED = 569612804 273964 2
--------------------------------------- Ionic step 3542 -------------------------------------------
RANDOM_SEED = 569612804 274606 2
--------------------------------------- Ionic step 3543 -------------------------------------------
RANDOM_SEED = 569612804 275248 2
--------------------------------------- Ionic step 3544 -------------------------------------------
RANDOM_SEED = 569612804 275890 2
--------------------------------------- Ionic step 3545 -------------------------------------------
RANDOM_SEED = 569612804 276532 2
--------------------------------------- Ionic step 3546 -------------------------------------------
RANDOM_SEED = 569612804 277174 2
--------------------------------------- Ionic step 3547 -------------------------------------------
RANDOM_SEED = 569612804 277816 2
--------------------------------------- Ionic step 3548 -------------------------------------------
RANDOM_SEED = 569612804 278458 2
--------------------------------------- Ionic step 3549 -------------------------------------------
RANDOM_SEED = 569612804 279100 2
--------------------------------------- Ionic step 3550 -------------------------------------------
RANDOM_SEED = 569612804 279742 2
--------------------------------------- Ionic step 3551 -------------------------------------------
RANDOM_SEED = 569612804 280384 2
--------------------------------------- Ionic step 3552 -------------------------------------------
RANDOM_SEED = 569612804 281026 2
--------------------------------------- Ionic step 3553 -------------------------------------------
RANDOM_SEED = 569612804 281668 2
--------------------------------------- Ionic step 3554 -------------------------------------------
RANDOM_SEED = 569612804 282310 2
--------------------------------------- Ionic step 3555 -------------------------------------------
--------------------------------------------
Iteration 3555( 1) number of electron 519.9999986 magnetization
--------------------------------------------
Iteration 3555( 2) number of electron 519.9999986 magnetization
--------------------------------------------
Iteration 3555( 3) number of electron 519.9999986 magnetization
--------------------------------------------
Iteration 3555( 4) number of electron 520.0000099 magnetization
--------------------------------------------
Iteration 3555( 5) number of electron 520.0000098 magnetization
--------------------------------------------
Iteration 3555( 6) number of electron 520.0000096 magnetization
--------------------------------------------
Iteration 3555( 7) number of electron 520.0000097 magnetization
--------------------------------------------
Iteration 3555( 8) number of electron 520.0000097 magnetization
--------------------------------------------
Iteration 3555( 9) number of electron 520.0000097 magnetization
--------------------------------------------
Iteration 3555( 10) number of electron 520.0000097 magnetization
--------------------------------------------
Iteration 3555( 11) number of electron 520.0000097 magnetization
--------------------------------------------
Iteration 3555( 12) number of electron 520.0000097 magnetization
--------------------------------------------
Iteration 3555( 13) number of electron 520.0000097 magnetization
--------------------------------------------
Iteration 3555( 14) number of electron 520.0000097 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -21.7580257 -1.6182071 9.8505085 -5.0891888 0.6598705 3.9708835
in kB -40.6324121 -3.0219497 18.3955074 -9.5038962 1.2322870 7.4154970
external PRESSURE = -8.4196181 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.84 kB
total pressure = -1.58 kB
Total+kin. -33.376 5.247 23.375 -9.782 1.337 8.518
energy-cutoff : 400.00
volume of cell : 857.94
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.72233 3.99782 10.60962 2.171576 -1.248389 -0.637416
1.53372 1.70742 1.35585 -0.914761 0.153717 -0.569871
3.58747 3.74328 2.61164 2.402528 1.825106 -0.246308
1.47430 1.72462 4.00007 0.685515 0.209003 1.405949
3.96444 4.00401 5.16077 0.049967 0.130267 2.289247
1.57305 1.90529 6.63115 -0.146611 -0.436379 -1.415839
3.83765 3.85153 7.85446 -1.557921 -2.002589 0.167955
1.54068 1.90137 9.19605 -0.851258 -0.319289 0.493837
4.44794 8.65402 10.44970 -0.199284 -0.681234 1.770916
1.89063 6.13476 1.31013 -0.183781 1.118932 0.526485
4.13674 8.17137 2.54858 -0.812954 -0.588402 1.042726
1.92653 6.11812 3.90887 0.650837 1.489085 2.122551
4.55627 8.69916 5.22760 0.540100 0.420033 0.251258
1.91049 6.16857 6.56655 0.561035 0.742514 -2.210440
4.07474 8.20917 7.82878 -1.351653 -0.306170 0.153732
1.90552 6.16562 9.39628 -0.078644 1.830069 -0.368903
8.69216 4.52292 10.64184 1.598605 -0.210369 -0.148816
5.79733 2.16967 1.51821 0.232146 -0.077776 -1.488206
8.15574 3.94999 2.63084 0.635618 0.253351 0.291697
5.96196 1.76630 4.03486 0.623132 -0.556167 1.540349
8.66512 4.53587 5.24134 1.410517 1.205582 -1.086104
6.01910 1.86321 6.62920 -1.120895 -1.282658 -0.064483
8.08371 3.91112 7.80732 -0.382326 0.138933 1.362949
5.94744 1.79517 9.35298 -0.973262 0.386333 -0.531013
9.41882 9.05058 10.72327 -1.611772 -3.182926 -0.770031
5.99872 5.93738 0.99085 -1.477699 -0.387027 -1.341111
9.17544 8.88030 2.82567 0.039406 -0.111344 -0.035759
6.84327 6.80950 3.62151 -0.407456 -0.514690 -0.831276
9.32654 8.92954 5.40116 -0.168435 -0.499700 0.752683
6.13386 6.11192 6.19518 -1.003289 -0.867368 -0.736028
8.94985 8.67235 8.07752 2.846035 0.175406 -1.106503
6.77458 6.47334 8.98168 0.692023 1.888571 1.479117
0.65649 0.90683 5.33135 0.102742 0.577548 0.356460
2.87424 4.64122 1.23948 -1.623643 0.449554 0.562150
4.29037 2.78019 1.32312 -0.119105 0.175698 -1.138779
2.33739 2.51169 10.60571 0.165509 0.875168 0.066068
0.67738 0.94707 2.75515 0.023746 -0.496476 -1.569385
3.03158 4.72563 3.92632 -0.614593 -0.352519 0.111256
4.50002 2.95440 3.91942 0.966680 -1.087258 0.871462
2.29573 2.53718 2.68141 0.227831 0.436068 -0.202202
0.63433 1.03330 10.65685 0.132421 -0.121262 -0.462190
2.94093 4.62469 6.53227 0.333059 1.456825 0.291045
4.48519 2.89994 6.51058 1.089637 0.481491 0.902899
2.28099 2.60359 5.26838 -0.560171 -0.446585 -0.792933
0.58735 1.43689 7.84735 1.133588 0.286218 2.077538
2.85409 4.75640 9.35513 0.870477 -0.462318 -0.057629
4.47495 2.97010 9.37259 0.579378 -0.601190 -0.686342
2.44378 2.73267 7.93790 -0.336445 -0.049628 0.251088
0.92631 5.37759 5.20940 -1.209020 -2.083243 -0.116652
2.68603 0.32952 1.29167 0.207423 0.330809 -0.623905
5.01095 7.60021 1.14343 -0.350955 -0.195210 -0.239860
2.72927 7.03581 10.60687 0.614867 -1.709489 0.313085
1.04389 5.52784 2.65324 -0.213887 -0.287792 -1.275149
2.72831 0.39006 3.97885 0.346837 -0.274808 -1.357564
5.16110 7.73815 3.91251 0.330666 0.185640 -1.520798
2.93748 6.95824 2.65325 0.313642 -0.112187 -0.802430
0.80154 5.31050 0.03675 -0.145707 0.132896 -0.390048
2.77633 0.46584 6.50436 0.415075 -0.739854 2.154766
4.83795 7.48442 6.42568 1.208639 1.332302 -0.019215
2.76791 6.84893 5.22986 -0.394837 -0.668210 0.569207
1.06510 5.40398 7.98355 -0.416541 0.792388 -0.471440
2.66983 0.44265 9.15505 -0.366498 -0.364218 -0.268762
5.06242 7.71197 9.17969 -0.518112 -0.497881 -1.336550
2.83713 6.99679 7.91840 -0.540547 -0.622943 0.161688
5.15227 0.77233 5.33483 -0.397194 0.204924 -1.089166
7.52733 4.77443 1.17459 -0.324420 0.122666 0.505350
9.30096 3.35188 1.39414 -1.573421 0.950442 0.046131
6.57928 2.61479 10.69794 0.047980 -0.979711 1.714723
5.39661 0.96389 2.63043 0.359931 0.833554 -0.823730
7.71297 5.19735 3.82573 1.277381 -1.598391 -0.248088
9.11208 3.41623 4.02404 -0.052350 -0.519408 -0.421101
6.85511 2.81808 2.68323 -0.280593 0.802360 0.217667
4.97563 0.70434 10.42813 1.669507 1.542741 0.298957
7.52875 4.89794 6.43814 -0.500665 0.937873 0.277932
9.19967 3.53257 6.59534 1.031016 0.181218 -0.172080
6.69343 2.57265 5.34751 0.091619 1.392508 -1.384755
5.36621 0.93304 7.90108 0.155996 0.536199 0.904249
7.69682 5.08963 9.07269 1.018933 -0.784239 0.211121
9.14323 3.50604 9.38564 0.907451 -0.866578 -0.697227
6.83219 2.84483 7.95835 -0.900277 -0.758255 -0.171327
5.20759 5.11158 5.32632 0.003779 0.110459 -0.141323
7.79778 8.64763 0.59120 -1.415842 1.081343 -0.786834
0.92072 7.66701 1.33651 -1.137453 1.849685 0.546202
6.97846 6.73328 10.52818 -0.178092 0.361108 0.672027
5.94257 5.97260 2.56283 0.676953 0.753577 0.666170
7.53241 0.73888 4.14440 -0.196902 -0.185782 -0.782507
0.87235 7.66717 4.00781 -0.016688 0.449524 -0.364580
7.80483 7.77632 2.77526 -0.066035 -0.392143 -0.138872
5.02256 4.98034 0.10507 0.334896 0.374157 -0.282199
7.42007 0.46102 6.57013 -0.298503 2.200966 1.123620
9.58339 7.61010 6.47860 0.512038 0.149688 0.959322
7.09825 6.97648 5.18483 -0.231255 0.805278 2.349246
5.94967 6.04343 7.77653 -1.514505 -1.421742 -1.742452
7.50791 0.80435 9.28626 0.818196 0.252495 -0.501421
9.68791 7.75013 9.53975 -1.002451 0.604162 0.432358
7.54211 7.72490 8.09013 -1.450482 -0.751583 1.068617
6.76814 9.05844 0.25187 0.552932 -0.889825 -0.198701
1.25444 4.44451 8.00828 0.399262 -0.217863 0.006315
7.84388 1.04572 1.85318 0.282997 -0.660054 0.099971
1.39887 8.53978 7.89339 -1.624566 0.035793 -0.117200
4.79298 4.69076 2.40608 -1.712300 -1.718312 0.579457
4.79312 4.74978 8.20446 0.935168 1.096454 -0.362370
7.63005 8.38231 1.53806 -0.265117 -1.116824 0.444538
6.78218 8.47678 7.98624 0.519350 0.202690 -0.135295
-----------------------------------------------------------------------------------
total drift: 0.005473 0.005110 -0.017035
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.5177883314 eV
energy without entropy= -741.5296169149 energy(sigma->0) = -741.52173119
d Force = 0.2913444E-01[-0.109E+02, 0.109E+02] d Energy =-0.6160891E-01 0.907E-01
d Force =-0.3638179E+02[-0.137E+03, 0.642E+02] d Ewald =-0.2723234E+02-0.915E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 282952 2
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 3556 -------------------------------------------
RANDOM_SEED = 569612804 283594 2
--------------------------------------- Ionic step 3557 -------------------------------------------
RANDOM_SEED = 569612804 284236 2
--------------------------------------- Ionic step 3558 -------------------------------------------
RANDOM_SEED = 569612804 284878 2
--------------------------------------- Ionic step 3559 -------------------------------------------
RANDOM_SEED = 569612804 285520 2
--------------------------------------- Ionic step 3560 -------------------------------------------
RANDOM_SEED = 569612804 286162 2
--------------------------------------- Ionic step 3561 -------------------------------------------
RANDOM_SEED = 569612804 286804 2
--------------------------------------- Ionic step 3562 -------------------------------------------
RANDOM_SEED = 569612804 287446 2
--------------------------------------- Ionic step 3563 -------------------------------------------
RANDOM_SEED = 569612804 288088 2
--------------------------------------- Ionic step 3564 -------------------------------------------
RANDOM_SEED = 569612804 288730 2
--------------------------------------- Ionic step 3565 -------------------------------------------
RANDOM_SEED = 569612804 289372 2
--------------------------------------- Ionic step 3566 -------------------------------------------
RANDOM_SEED = 569612804 290014 2
--------------------------------------- Ionic step 3567 -------------------------------------------
RANDOM_SEED = 569612804 290656 2
--------------------------------------- Ionic step 3568 -------------------------------------------
--------------------------------------------
Iteration 3568( 1) number of electron 520.0000097 magnetization
--------------------------------------------
Iteration 3568( 2) number of electron 520.0000097 magnetization
--------------------------------------------
Iteration 3568( 3) number of electron 520.0000097 magnetization
--------------------------------------------
Iteration 3568( 4) number of electron 520.0000332 magnetization
--------------------------------------------
Iteration 3568( 5) number of electron 520.0000329 magnetization
--------------------------------------------
Iteration 3568( 6) number of electron 520.0000327 magnetization
--------------------------------------------
Iteration 3568( 7) number of electron 520.0000328 magnetization
--------------------------------------------
Iteration 3568( 8) number of electron 520.0000328 magnetization
--------------------------------------------
Iteration 3568( 9) number of electron 520.0000328 magnetization
--------------------------------------------
Iteration 3568( 10) number of electron 520.0000328 magnetization
--------------------------------------------
Iteration 3568( 11) number of electron 520.0000328 magnetization
--------------------------------------------
Iteration 3568( 12) number of electron 520.0000328 magnetization
--------------------------------------------
Iteration 3568( 13) number of electron 520.0000328 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -10.2712947 3.9356708 3.6238791 -8.0187857 -2.4773085 -4.6308394
in kB -19.1367971 7.3326816 6.7517719 -14.9400714 -4.6155574 -8.6278737
external PRESSURE = -1.6841145 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 5.87 kB
total pressure = 4.19 kB
Total+kin. -13.213 13.112 12.671 -15.424 -3.573 -7.787
energy-cutoff : 400.00
volume of cell : 859.94
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.81514 3.94544 10.56407 -2.072158 0.068813 0.879294
1.55297 1.63393 1.36271 0.354756 1.397352 -1.449460
3.66746 3.74954 2.65099 1.197317 2.001472 -0.066728
1.44884 1.84409 3.96771 0.790305 -0.431293 0.992111
4.02440 4.05258 5.26757 -1.138015 -1.049828 -0.224946
1.63731 1.89630 6.61319 -1.745594 -0.401278 2.389967
3.81341 3.80299 7.88794 -1.181993 0.727771 0.848361
1.53990 1.88916 9.32791 -0.044474 0.518937 -1.046459
4.56593 8.67537 10.47701 -1.596434 -1.610962 -0.652168
1.94027 6.15875 1.30845 -1.663661 -2.017717 1.669779
4.14605 8.22365 2.57243 -0.743432 -1.213351 -0.375448
1.95886 6.23787 3.93086 -1.236664 -1.372062 -0.127063
4.60487 8.69077 5.23207 0.407403 0.987060 -0.037404
1.87547 6.25932 6.52119 -0.212780 -1.390306 -0.051541
4.07462 8.24049 7.84689 -1.050633 -1.094803 1.267459
1.86158 6.31163 9.36638 0.979009 -2.239010 0.515389
8.81223 4.51712 10.71926 -0.023577 0.970664 -2.184118
5.79687 2.18590 1.46359 1.585037 -0.095950 1.934243
8.22357 3.98711 2.60110 -1.640583 0.048786 0.166142
5.99484 1.78337 4.03804 0.551967 0.720891 1.019076
8.66608 4.51694 5.18263 1.710407 1.630668 1.577335
5.99055 1.77911 6.63106 0.540725 0.853094 0.284222
8.14679 3.91551 7.85764 -1.629872 0.609977 1.543722
5.82353 1.80927 9.35699 1.891146 0.404223 0.350963
9.29159 8.93988 10.69987 1.792833 1.143877 -0.975826
5.93600 5.92384 0.96861 0.860374 0.402942 -1.530183
9.11485 8.84450 2.85728 -0.966034 -1.443610 -0.074408
6.82686 6.73957 3.67113 0.484724 0.284703 -1.096693
9.26254 8.98063 5.49459 1.263748 -0.715360 -1.713499
6.15745 6.05871 6.14418 0.412157 -0.602531 3.698583
9.01080 8.69208 8.05657 1.452717 -0.137561 0.480586
6.72896 6.47925 8.98066 -0.122098 -0.132342 0.127044
0.62974 0.89372 5.51450 0.675308 0.776901 -1.985530
2.81747 4.55806 1.23772 0.876579 1.318592 0.675968
4.35235 2.80802 1.23593 -1.077005 0.244408 0.025485
2.36816 2.62622 10.66045 -0.701675 -1.580770 -0.408907
0.70890 1.00914 2.71624 0.011514 -0.429906 -0.381671
2.98622 4.65561 4.02879 1.015293 0.608795 -0.992790
4.48531 2.82788 4.07689 0.469908 0.726572 -0.526793
2.38112 2.61747 2.63743 -1.930021 -2.195033 0.654082
0.76510 0.94098 10.62816 -1.804067 -0.308687 0.648170
3.02741 4.77823 6.50995 0.311085 -0.311735 0.957690
4.58259 2.96372 6.63054 0.121378 -0.290244 -0.736588
2.27931 2.60433 5.24432 -0.400535 -0.980271 0.154076
0.74349 1.42758 7.96460 0.179364 -0.175546 -0.439300
2.84757 4.78995 9.42409 0.104847 -0.022490 -0.654027
4.53057 2.90103 9.32921 -0.428213 0.240273 0.220762
2.44434 2.81527 7.99883 0.096845 -0.554334 -0.939842
0.91176 5.40606 5.10509 -0.789094 -1.182581 1.344364
2.71856 0.28624 1.24845 0.359178 0.401627 0.649960
5.11475 7.63153 1.11210 -1.820910 -0.368001 0.786182
2.62073 6.90454 0.03527 1.515834 0.731371 -1.638582
1.07241 5.50202 2.65977 0.128671 0.807871 -1.222317
2.75329 0.27605 3.91799 -1.115826 1.521877 0.366905
5.22008 7.85279 3.85716 1.479999 -1.885213 -0.322062
2.93502 6.88436 2.58420 1.892599 1.743011 0.534167
0.79776 5.53660 10.64574 0.018036 -1.307957 0.929762
2.87318 0.47935 6.66083 0.033801 -0.098085 -1.206805
4.99385 7.56511 6.47551 -0.325744 0.447051 -0.731184
2.71677 6.93765 5.27504 1.308377 0.423705 -0.305423
1.00156 5.50978 7.88824 0.276895 -0.521939 0.338489
2.71698 0.39844 9.17888 0.623856 -0.616893 0.657248
5.06483 7.59293 9.07046 -0.584572 1.252407 1.341949
2.73536 6.98927 8.00001 1.529972 1.340262 -1.478551
5.19359 0.75903 5.25996 -0.707512 0.254135 1.406409
7.54054 4.87003 1.17527 0.177726 -0.405011 0.388735
9.23838 3.37492 1.34859 0.044434 -0.014040 0.442350
6.57849 2.37328 0.09099 0.652649 0.176389 -0.966929
5.48368 1.02972 2.61234 -0.625174 -0.175122 -0.769938
7.76409 5.11851 3.83368 -0.128633 0.019777 -0.606772
9.07675 3.32738 4.03287 1.067769 -0.485350 -0.560634
6.84259 2.91079 2.71251 -0.035050 0.084416 -0.606507
4.96333 0.76659 10.49072 1.688755 0.958771 -0.116839
7.61416 4.99411 6.41033 -0.392388 -0.615634 0.620200
9.26246 3.59812 6.65689 1.257534 -0.704561 -1.175839
6.71173 2.63862 5.35632 -0.434906 -0.982664 -0.421456
5.34466 0.90061 8.02304 0.371642 0.443800 -1.859816
7.71282 5.10971 9.13628 1.060332 -1.077831 -0.149507
9.23411 3.52422 9.36114 0.060889 -0.025571 1.026384
6.85602 2.83676 7.97229 -0.487010 -0.706370 -0.070243
5.28628 5.07453 5.27258 0.004673 0.705665 -0.898995
7.73720 8.71359 0.66650 -0.832695 1.182398 -1.195824
0.83107 7.82121 1.41819 0.298564 -0.153752 -1.361843
6.91625 6.87286 10.49625 -0.953232 -1.516178 2.106537
5.87972 6.01898 2.57068 0.252448 -0.273355 0.135372
7.42672 0.52624 4.20913 -0.351038 1.604502 0.579818
0.89134 7.74258 3.97282 1.243289 -0.435726 1.399561
7.81734 7.56843 2.71545 0.358417 0.644263 0.232651
5.13991 4.91584 10.71074 1.781146 2.528212 0.855472
7.42338 0.53280 6.67802 -1.347704 1.564862 0.905160
9.56969 7.66752 6.51621 -0.393682 -0.157278 -0.400184
7.16788 6.96073 5.26358 -0.765179 1.380168 -1.005980
5.95787 5.87346 7.76227 -0.571476 -0.351242 -2.218058
7.62241 0.74624 9.29371 -0.462055 1.014517 0.499271
9.64023 7.78693 9.54834 0.276815 -0.131144 -0.332629
7.57693 7.68769 8.20725 -0.180493 0.554490 -1.117049
6.79516 9.09181 0.42419 0.026606 -0.379936 -0.923183
1.27855 4.55921 7.89101 0.118687 0.060796 0.240815
7.70547 0.94331 2.12454 -0.121561 1.035119 -1.035069
1.39846 8.57627 7.81084 -0.912505 0.199868 0.266583
4.98445 4.56306 2.52026 -2.180536 -1.411567 0.439215
4.67564 4.77975 8.33318 0.622933 0.685559 -0.585512
7.63321 8.12382 1.42595 -0.374286 -1.708721 2.172071
6.91460 8.42686 7.96022 -0.375096 0.024885 0.247509
-----------------------------------------------------------------------------------
total drift: -0.008607 -0.010161 0.038527
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.9411041757 eV
energy without entropy= -740.9529139715 energy(sigma->0) = -740.94504077
d Force =-0.4792004E+00[-0.107E+02, 0.978E+01] d Energy =-0.5766842E+00 0.975E-01
d Force =-0.9063360E+01[-0.750E+02, 0.569E+02] d Ewald =-0.3183544E+02 0.228E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 291298 2
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 3569 -------------------------------------------
RANDOM_SEED = 569612804 291940 2
--------------------------------------- Ionic step 3570 -------------------------------------------
RANDOM_SEED = 569612804 292582 2
--------------------------------------- Ionic step 3571 -------------------------------------------
RANDOM_SEED = 569612804 293224 2
--------------------------------------- Ionic step 3572 -------------------------------------------
RANDOM_SEED = 569612804 293866 2
--------------------------------------- Ionic step 3573 -------------------------------------------
RANDOM_SEED = 569612804 294508 2
--------------------------------------- Ionic step 3574 -------------------------------------------
RANDOM_SEED = 569612804 295150 2
--------------------------------------- Ionic step 3575 -------------------------------------------
RANDOM_SEED = 569612804 295792 2
--------------------------------------- Ionic step 3576 -------------------------------------------
RANDOM_SEED = 569612804 296434 2
--------------------------------------- Ionic step 3577 -------------------------------------------
RANDOM_SEED = 569612804 297076 2
--------------------------------------- Ionic step 3578 -------------------------------------------
RANDOM_SEED = 569612804 297718 2
--------------------------------------- Ionic step 3579 -------------------------------------------
RANDOM_SEED = 569612804 298360 2
--------------------------------------- Ionic step 3580 -------------------------------------------
RANDOM_SEED = 569612804 299002 2
--------------------------------------- Ionic step 3581 -------------------------------------------
RANDOM_SEED = 569612804 299644 2
--------------------------------------- Ionic step 3582 -------------------------------------------
RANDOM_SEED = 569612804 300286 2
--------------------------------------- Ionic step 3583 -------------------------------------------
RANDOM_SEED = 569612804 300928 2
--------------------------------------- Ionic step 3584 -------------------------------------------
RANDOM_SEED = 569612804 301570 2
--------------------------------------- Ionic step 3585 -------------------------------------------
RANDOM_SEED = 569612804 302212 2
--------------------------------------- Ionic step 3586 -------------------------------------------
RANDOM_SEED = 569612804 302854 2
--------------------------------------- Ionic step 3587 -------------------------------------------
RANDOM_SEED = 569612804 303496 2
--------------------------------------- Ionic step 3588 -------------------------------------------
RANDOM_SEED = 569612804 304138 2
--------------------------------------- Ionic step 3589 -------------------------------------------
RANDOM_SEED = 569612804 304780 2
--------------------------------------- Ionic step 3590 -------------------------------------------
RANDOM_SEED = 569612804 305422 2
--------------------------------------- Ionic step 3591 -------------------------------------------
RANDOM_SEED = 569612804 306064 2
--------------------------------------- Ionic step 3592 -------------------------------------------
RANDOM_SEED = 569612804 306706 2
--------------------------------------- Ionic step 3593 -------------------------------------------
--------------------------------------------
Iteration 3593( 1) number of electron 520.0000328 magnetization
--------------------------------------------
Iteration 3593( 2) number of electron 520.0000328 magnetization
--------------------------------------------
Iteration 3593( 3) number of electron 520.0000328 magnetization
--------------------------------------------
Iteration 3593( 4) number of electron 520.0000510 magnetization
--------------------------------------------
Iteration 3593( 5) number of electron 520.0000507 magnetization
--------------------------------------------
Iteration 3593( 6) number of electron 520.0000506 magnetization
--------------------------------------------
Iteration 3593( 7) number of electron 520.0000507 magnetization
--------------------------------------------
Iteration 3593( 8) number of electron 520.0000506 magnetization
--------------------------------------------
Iteration 3593( 9) number of electron 520.0000506 magnetization
--------------------------------------------
Iteration 3593( 10) number of electron 520.0000506 magnetization
--------------------------------------------
Iteration 3593( 11) number of electron 520.0000506 magnetization
--------------------------------------------
Iteration 3593( 12) number of electron 520.0000506 magnetization
--------------------------------------------
Iteration 3593( 13) number of electron 520.0000506 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -9.1709207 -7.1113625 4.0909131 -2.9298673 15.4786196 9.5201060
in kB -17.0207896 -13.1983481 7.5925388 -5.4376934 28.7275766 17.6688609
external PRESSURE = -7.5421997 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.01 kB
total pressure = -0.53 kB
Total+kin. -10.398 -6.292 15.087 -6.151 30.211 16.683
energy-cutoff : 400.00
volume of cell : 863.26
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.77265 4.04676 10.53836 1.220121 -0.596540 0.042705
1.47411 1.84004 1.32272 -0.848049 -0.798558 -0.619216
3.55516 3.80985 2.53353 0.482263 -0.446150 2.067908
1.56807 1.59870 3.94055 -0.247673 1.417711 0.468715
3.86689 4.09178 5.13706 1.417267 -1.382824 1.569369
1.58460 1.83470 6.59108 0.702331 -0.172793 -0.688222
3.67020 3.88368 7.88491 2.197720 -0.173678 -1.325301
1.41585 1.83699 9.24342 0.272083 -0.578669 -1.057580
4.58340 8.76077 10.48924 0.256110 -0.153248 -1.701900
1.88958 6.23008 1.22550 0.411928 0.195538 -0.478693
4.07949 8.30646 2.47262 -0.037285 -1.815372 0.571393
1.84789 6.22381 3.83540 1.848077 0.489442 0.773676
4.65351 8.74163 5.17658 -0.080487 2.049608 -0.663151
1.91533 6.21422 6.40033 -0.326785 0.587939 -0.170274
4.03845 8.19115 7.84929 0.287271 1.036147 -1.198064
1.92592 6.28597 9.28757 -0.678212 -0.575110 -0.672198
8.75017 4.51312 10.60406 0.890754 0.403863 -0.987490
5.83070 2.26202 1.38294 0.285723 -1.820393 0.646725
8.12972 4.08844 2.64623 -0.599185 -2.006302 -1.900019
5.97826 1.82628 4.01130 -1.574708 -0.270349 -1.224411
8.78120 4.48593 5.15654 -0.872874 -0.013665 1.208714
5.93826 1.92467 6.55742 -0.203899 -0.101797 0.708556
8.13610 3.99362 7.86092 -0.477307 -1.959403 -1.154563
5.97385 1.92675 9.25852 -0.405621 -1.188942 -0.172307
9.26346 9.00702 10.50227 0.813444 0.197510 -0.542611
5.96867 5.95183 0.93767 0.597684 1.440818 2.534518
9.18356 8.84205 2.64507 -1.434638 0.987509 -0.395514
6.78810 6.81849 3.57965 1.206994 1.690996 -0.613019
9.29423 9.07211 5.28280 0.047295 0.602243 -0.605623
6.18728 6.02286 6.08978 -0.915951 0.316998 0.149879
8.98523 8.78537 7.86829 -0.251896 0.367061 -0.089155
6.69923 6.53703 8.91601 0.588370 1.521038 2.086519
0.72078 0.93181 5.35255 -2.228471 -1.691017 -1.676302
2.75073 4.60109 1.20936 1.230191 0.424342 -0.378802
4.36106 2.89228 1.17620 -1.715026 0.059268 -0.937554
2.22294 2.62465 10.58184 0.565919 -0.620198 -0.634727
0.78568 0.91983 2.58902 -0.511754 -0.638012 0.841630
2.98384 4.80713 3.89581 -1.115630 -0.241350 -0.913146
4.38330 2.92144 4.00209 0.908484 0.335588 -1.243397
2.27701 2.58081 2.67404 0.596404 0.613050 -1.699423
0.53024 1.01531 10.55575 0.355913 -0.774171 0.516989
2.82611 4.69802 6.43643 -0.164820 0.076425 -0.299182
4.62086 3.07400 6.49528 -1.411413 0.508342 1.121167
2.27803 2.49371 5.15666 0.212093 1.068766 1.760761
0.68189 1.29393 7.83684 -0.002196 -0.100418 1.195118
2.88637 4.78819 9.25326 0.256556 -0.679454 -0.042148
4.49562 2.95379 9.25321 -0.631084 1.929211 0.356557
2.36390 2.70622 7.85800 1.649684 0.874920 1.285693
0.75517 5.46366 5.10905 2.003249 0.131458 -0.026923
2.85106 0.40761 1.28729 -0.857791 0.641086 -0.567110
4.90165 7.52968 1.05448 0.520697 0.558942 0.668521
2.78825 6.95140 10.52282 0.158854 -0.415959 0.873066
1.07830 5.61121 2.50983 -1.873211 -0.836106 0.376108
2.76179 0.37234 3.93693 0.822428 -1.604052 -0.380867
5.29940 7.95435 3.65276 -0.705868 0.163275 0.868105
2.90053 7.01245 2.55243 1.311140 0.837459 -0.860837
0.97471 5.32667 10.57291 -1.548304 0.566444 -0.294520
2.84848 0.39555 6.59014 -1.172604 0.693504 0.862396
4.95947 7.67017 6.37014 1.052955 -2.144506 1.333242
2.80220 6.90163 5.15401 -1.182091 -0.603310 0.113577
0.97967 5.51902 7.80452 0.932730 0.030031 0.369049
2.63948 0.27797 9.20815 0.753712 0.261777 0.876625
5.13714 7.64753 9.09105 -1.139633 1.284097 -0.149897
2.78305 7.03717 7.86216 -0.020031 -0.698084 -0.472302
5.06732 0.93243 5.34949 0.603514 -1.009699 -1.346950
7.54239 4.98740 1.11847 0.464490 -1.142131 0.955171
9.10268 3.38103 1.29760 0.509612 0.205304 0.854086
6.71626 2.63720 10.63431 -0.212589 -0.137821 0.397889
5.47265 1.10889 2.57575 -0.608073 -0.479566 -1.137481
7.79298 5.15280 3.85847 -0.607719 0.981929 -0.131514
9.16156 3.38820 3.90882 -0.253073 -0.383694 0.152130
6.73042 2.94542 2.62110 2.315180 2.251469 0.699030
5.07294 0.81196 10.45993 -0.524353 0.425026 -0.223601
7.58600 5.01769 6.36625 1.226242 -1.523345 0.102665
9.29168 3.51463 6.64046 -1.129645 1.535479 -1.485099
6.70562 2.64485 5.19652 0.701536 0.639518 1.417104
5.44956 1.01261 7.92957 -1.060476 0.499284 -0.934060
7.82795 5.13625 9.02579 -0.507118 1.055714 1.358257
9.22461 3.40925 9.25359 -1.313193 2.107792 1.048783
6.83259 2.88507 7.99417 0.833519 1.224846 -1.021098
5.13200 5.18790 5.20293 0.792534 0.776030 0.217297
7.71961 8.70564 0.59287 3.375618 0.111559 -0.688707
0.83902 7.78614 1.17887 0.420596 -0.214638 0.232066
6.91484 6.81041 10.47399 0.536533 0.378253 -0.575227
5.93024 5.94383 2.61120 -0.987371 -1.079986 -2.989150
7.38878 0.45852 4.08138 0.830663 1.466265 0.804319
0.99350 7.75019 3.79129 -0.757648 1.172006 1.681218
7.84932 7.59888 2.57898 0.140436 -0.301290 0.857686
5.05181 5.08130 0.02958 -2.101481 -2.187960 -1.359486
7.45679 0.73706 6.58405 0.719685 -0.881053 0.290196
9.61423 7.82765 6.30400 -0.121145 -0.896907 0.797361
6.99712 7.14188 5.14253 0.218282 -0.830333 1.068086
5.96598 5.99899 7.68888 -0.876421 -1.642156 -2.070234
7.45979 0.73918 9.22316 1.856202 -0.274591 0.653581
9.71293 7.76731 9.44594 -1.589554 0.237295 0.595567
7.52151 7.74769 8.03135 3.525419 -2.224480 0.687793
6.92110 9.00682 0.18353 -2.873422 0.781071 -1.292568
1.30645 4.57812 7.83979 -0.271636 0.251826 -0.167973
7.89923 1.08987 1.90626 -0.065015 -1.134699 0.340658
1.35795 8.53103 7.87936 -0.475060 0.011048 -0.235558
4.76524 4.49513 2.40065 0.312679 0.925904 0.372302
4.55253 5.05384 7.74265 -0.746155 -1.402572 0.797968
7.68423 8.14041 1.43330 -1.057785 -1.161309 0.948182
6.90728 8.35924 7.69849 -2.864083 2.603321 -1.078685
-----------------------------------------------------------------------------------
total drift: 0.001671 -0.005316 0.002836
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.7988597357 eV
energy without entropy= -740.8107318326 energy(sigma->0) = -740.80281710
d Force =-0.3583475E+00[-0.126E+02, 0.118E+02] d Energy =-0.1422444E+00-0.216E+00
d Force =-0.2710056E+02[-0.114E+03, 0.603E+02] d Ewald =-0.7122940E+02 0.441E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 307348 2
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 3594 -------------------------------------------
RANDOM_SEED = 569612804 307990 2
--------------------------------------- Ionic step 3595 -------------------------------------------
RANDOM_SEED = 569612804 308632 2
--------------------------------------- Ionic step 3596 -------------------------------------------
RANDOM_SEED = 569612804 309274 2
--------------------------------------- Ionic step 3597 -------------------------------------------
RANDOM_SEED = 569612804 309916 2
--------------------------------------- Ionic step 3598 -------------------------------------------
RANDOM_SEED = 569612804 310558 2
--------------------------------------- Ionic step 3599 -------------------------------------------
RANDOM_SEED = 569612804 311200 2
--------------------------------------- Ionic step 3600 -------------------------------------------
RANDOM_SEED = 569612804 311842 2
--------------------------------------- Ionic step 3601 -------------------------------------------
RANDOM_SEED = 569612804 312484 2
--------------------------------------- Ionic step 3602 -------------------------------------------
RANDOM_SEED = 569612804 313126 2
--------------------------------------- Ionic step 3603 -------------------------------------------
--------------------------------------------
Iteration 3603( 1) number of electron 520.0000506 magnetization
--------------------------------------------
Iteration 3603( 2) number of electron 520.0000506 magnetization
--------------------------------------------
Iteration 3603( 3) number of electron 520.0000506 magnetization
--------------------------------------------
Iteration 3603( 4) number of electron 519.9999925 magnetization
--------------------------------------------
Iteration 3603( 5) number of electron 519.9999925 magnetization
--------------------------------------------
Iteration 3603( 6) number of electron 519.9999924 magnetization
--------------------------------------------
Iteration 3603( 7) number of electron 519.9999924 magnetization
--------------------------------------------
Iteration 3603( 8) number of electron 519.9999924 magnetization
--------------------------------------------
Iteration 3603( 9) number of electron 519.9999924 magnetization
--------------------------------------------
Iteration 3603( 10) number of electron 519.9999924 magnetization
--------------------------------------------
Iteration 3603( 11) number of electron 519.9999924 magnetization
--------------------------------------------
Iteration 3603( 12) number of electron 519.9999924 magnetization
--------------------------------------------
Iteration 3603( 13) number of electron 519.9999924 magnetization
--------------------------------------------
Iteration 3603( 14) number of electron 519.9999924 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -15.7044324 -10.0958334 -6.0577408 0.0847558 12.6005905 -3.8375386
in kB -29.1355000 -18.7301995 -11.2385664 0.1572424 23.3771266 -7.1195572
external PRESSURE = -19.7014220 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.65 kB
total pressure = -13.05 kB
Total+kin. -23.684 -11.236 -4.244 0.200 23.618 -7.095
energy-cutoff : 400.00
volume of cell : 863.60
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.73605 4.09058 10.53421 1.541656 -1.579597 0.428216
1.40462 1.78548 1.28592 0.486945 -0.570047 0.738456
3.57377 3.87716 2.64391 -0.105273 -1.532560 -2.054043
1.54139 1.74701 3.91720 -1.084338 -0.683985 -0.551741
3.86714 4.09452 5.16772 0.079975 -0.053155 -0.599163
1.64521 1.84333 6.63952 -2.144567 0.124882 -1.072699
3.77027 3.84764 7.82845 -1.020879 0.861695 1.755145
1.41741 1.86421 9.25808 -0.421137 -0.247607 -0.710973
4.57079 8.79294 10.44195 -0.124188 -0.003156 -0.911527
1.92483 6.15305 1.16287 -2.151620 0.892985 1.414641
4.05189 8.27009 2.48549 -0.164569 0.225998 0.368901
1.82239 6.29561 3.82866 -0.294961 -0.517914 -0.845694
4.68062 8.83771 5.11406 -1.054011 -1.748288 -0.625955
1.92464 6.26214 6.43027 -0.704281 -0.264875 -1.504515
4.04617 8.26306 7.70231 -0.255444 -0.623117 2.641196
1.90325 6.20346 9.20150 -0.697101 0.839343 1.277463
8.70083 4.57974 10.57832 -0.450383 0.130077 0.366954
5.85670 2.27144 1.42743 -0.455041 1.036852 -1.463159
8.11688 4.13150 2.57228 0.862661 -0.498060 0.635069
5.99504 1.79832 3.90536 0.678815 0.758760 1.611139
8.74179 4.57189 5.14575 -0.224729 -0.475070 -0.262272
5.91275 1.91835 6.52719 1.394778 0.703288 -1.573782
8.11850 3.96025 7.82357 -0.107187 1.083931 -0.340231
5.98063 2.00263 9.14649 -0.047923 -0.867710 2.010682
9.25618 8.99797 10.40573 0.740447 0.798146 1.599526
5.91932 6.05565 0.93193 -0.827661 -1.249553 0.480332
9.09716 8.92310 2.60252 1.013713 -1.427290 1.011224
6.81689 6.83538 3.56466 0.310964 0.460306 -0.947266
9.32104 9.07861 5.22585 -0.359170 -0.109366 0.231507
6.10382 6.11663 6.09573 0.947505 -0.536566 -0.822065
9.01640 8.73125 7.73968 1.179892 0.659538 1.073689
6.72490 6.59614 8.92226 -1.420296 -0.729759 0.374508
0.67294 0.87645 5.22996 0.931904 1.525607 1.195054
2.82870 4.64297 1.24624 -0.203890 0.848937 -0.502177
4.28781 2.85935 1.21953 1.358738 0.978115 -0.822856
2.22991 2.56717 10.53777 0.638822 0.505042 0.492736
0.76634 0.85193 2.63132 0.059887 1.341573 0.074353
2.83705 4.78553 3.83217 0.210023 0.313797 1.773256
4.37502 2.99413 3.87409 1.281358 -1.343668 2.563512
2.31722 2.56931 2.59175 -0.608557 -0.229869 -0.186275
0.61042 0.97673 10.63283 -1.281265 -0.330026 -1.315893
2.86268 4.76859 6.41536 0.449395 -0.935079 0.296476
4.60365 3.12538 6.56217 -0.603722 -0.656604 -1.352896
2.32660 2.54816 5.16879 -0.293439 0.060747 2.161777
0.62129 1.27850 7.91040 2.017642 1.686512 -0.628746
2.77387 4.67320 9.26131 -0.020732 0.573680 -0.462150
4.56428 3.06151 9.26150 -0.426530 0.464570 -0.276618
2.34912 2.78344 7.92801 0.855610 -0.859673 -0.846749
0.85728 5.45631 5.08059 -0.247029 -0.565116 0.319556
2.74622 0.40866 1.22479 0.852598 -1.010943 0.210146
4.97138 7.62859 1.13326 0.150862 0.525765 -1.585560
2.78981 6.86321 10.44983 0.150601 0.087148 0.679114
0.90272 5.60810 2.45757 1.791805 1.013987 0.736683
2.79568 0.32309 3.96185 -1.026040 0.697482 -1.172137
5.24402 7.87539 3.73601 -0.399085 0.098381 -0.589337
2.86618 7.07952 2.48424 0.329772 -0.891156 0.449753
0.91524 5.32047 10.53991 -0.206740 1.202728 -0.107889
2.80840 0.48960 6.58010 0.937754 -1.306298 0.401697
4.93884 7.59155 6.34350 -0.428765 2.213943 -0.282682
2.71279 6.92767 5.17611 0.794528 0.344628 -1.016666
0.95052 5.59967 7.70533 0.095307 -0.684949 2.143096
2.74953 0.28780 9.18172 -1.208201 0.844076 -0.469573
5.16121 7.74432 9.04331 0.153763 -0.237694 -0.318096
2.76385 7.01119 7.83670 1.292509 0.403058 -0.598831
5.09358 0.85162 5.17670 1.348580 1.566166 1.160479
7.45898 4.93369 1.17754 0.658535 -0.636796 -1.121301
9.17625 3.52963 1.37976 0.548524 -1.417498 -1.613126
6.73569 2.54882 10.62257 -0.403445 0.143452 0.564080
5.46688 1.08129 2.48407 0.097060 -0.188735 0.354064
7.72213 5.17875 3.83715 0.270147 0.484136 0.217577
9.15582 3.39642 3.87011 -0.307630 0.699547 1.202753
6.81626 3.04127 2.68530 -1.270085 -1.533537 -0.915795
5.07668 0.81210 10.33746 -1.060708 0.510057 0.138012
7.59436 4.98708 6.36621 -1.078687 1.133863 0.033372
9.16188 3.54688 6.53308 2.111853 -1.043210 0.288457
6.64922 2.64696 5.22108 -0.508728 -0.086577 -0.242434
5.32845 1.16611 7.83915 -0.413103 -1.606214 0.302852
7.73795 5.12486 9.09870 -0.748691 0.998252 -0.816015
9.15115 3.54784 9.26083 0.875402 -1.333717 0.249891
6.85981 2.93694 7.91823 -1.015923 -0.769531 -0.136220
5.15036 5.17177 5.19721 0.167948 0.651379 -0.092660
7.71040 8.82523 0.50796 0.754755 -1.086615 -0.181051
0.88161 7.80855 1.23469 -0.525958 0.168078 -1.565350
7.00154 6.78503 10.51218 -0.375683 1.269393 -1.215060
5.92370 5.99975 2.55100 -0.728425 -0.485043 -1.320014
7.43961 0.57123 4.09873 -1.400184 1.699261 -1.040046
0.92328 7.84407 3.88385 0.060177 -1.111759 -1.156729
7.85172 7.62231 2.59792 -0.022456 0.818650 -0.307639
5.02968 5.18365 10.57023 0.871712 0.695715 1.159056
7.46229 0.69304 6.56090 -0.181181 -0.578580 0.063839
9.55842 7.77870 6.29471 -0.587824 -0.085069 -0.318018
7.03022 7.20170 5.11121 -0.385446 -1.448271 2.582453
5.88822 5.97840 7.66912 1.086290 -0.148930 1.162440
7.61676 0.73775 9.06586 -0.437438 0.284919 1.306507
9.61908 7.73191 9.47730 0.791684 -0.884240 -1.758707
7.67667 7.61527 7.96391 -1.989693 1.944719 -1.593338
5.87206 0.21286 0.19236 0.490373 -0.428608 -0.287449
1.18320 4.66515 7.88529 0.095001 -0.692500 -0.558467
7.82442 0.97667 1.83965 -0.374927 0.919114 0.078817
1.40958 8.47873 7.64929 -0.301590 0.146991 0.946030
4.74624 4.60769 2.70257 0.724096 1.041391 -1.126753
4.42280 5.08539 7.99071 0.365167 -0.331548 -0.095177
7.71040 8.07423 1.24387 -0.614458 0.476143 -0.112123
7.00089 8.24985 7.44401 0.878642 -1.283280 1.084384
-----------------------------------------------------------------------------------
total drift: -0.014843 0.007796 0.017228
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.7518427407 eV
energy without entropy= -740.7639393264 energy(sigma->0) = -740.75587494
d Force = 0.2351037E+00[-0.116E+02, 0.121E+02] d Energy =-0.4701700E-01 0.282E+00
d Force = 0.6439927E+02[-0.241E+02, 0.153E+03] d Ewald = 0.5951228E+02 0.489E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 313768 2
maximum distance moved by ions : 0.94E-02
--------------------------------------- Ionic step 3604 -------------------------------------------
RANDOM_SEED = 569612804 314410 2
--------------------------------------- Ionic step 3605 -------------------------------------------
RANDOM_SEED = 569612804 315052 2
--------------------------------------- Ionic step 3606 -------------------------------------------
RANDOM_SEED = 569612804 315694 2
--------------------------------------- Ionic step 3607 -------------------------------------------
RANDOM_SEED = 569612804 316336 2
--------------------------------------- Ionic step 3608 -------------------------------------------
RANDOM_SEED = 569612804 316978 2
--------------------------------------- Ionic step 3609 -------------------------------------------
RANDOM_SEED = 569612804 317620 2
--------------------------------------- Ionic step 3610 -------------------------------------------
RANDOM_SEED = 569612804 318262 2
--------------------------------------- Ionic step 3611 -------------------------------------------
RANDOM_SEED = 569612804 318904 2
--------------------------------------- Ionic step 3612 -------------------------------------------
RANDOM_SEED = 569612804 319546 2
--------------------------------------- Ionic step 3613 -------------------------------------------
--------------------------------------------
Iteration 3613( 1) number of electron 519.9999924 magnetization
--------------------------------------------
Iteration 3613( 2) number of electron 519.9999924 magnetization
--------------------------------------------
Iteration 3613( 3) number of electron 519.9999924 magnetization
--------------------------------------------
Iteration 3613( 4) number of electron 519.9999695 magnetization
--------------------------------------------
Iteration 3613( 5) number of electron 519.9999695 magnetization
--------------------------------------------
Iteration 3613( 6) number of electron 519.9999694 magnetization
--------------------------------------------
Iteration 3613( 7) number of electron 519.9999693 magnetization
--------------------------------------------
Iteration 3613( 8) number of electron 519.9999694 magnetization
--------------------------------------------
Iteration 3613( 9) number of electron 519.9999694 magnetization
--------------------------------------------
Iteration 3613( 10) number of electron 519.9999694 magnetization
--------------------------------------------
Iteration 3613( 11) number of electron 519.9999694 magnetization
--------------------------------------------
Iteration 3613( 12) number of electron 519.9999694 magnetization
--------------------------------------------
Iteration 3613( 13) number of electron 519.9999694 magnetization
--------------------------------------------
Iteration 3613( 14) number of electron 519.9999694 magnetization
--------------------------------------------
Iteration 3613( 15) number of electron 519.9999694 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -19.7390416 -9.9916878 5.7415081 3.2166594 10.0318056 0.7662958
in kB -36.6484409 -18.5510415 10.6599563 5.9722024 18.6255261 1.4227411
external PRESSURE = -14.8465087 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.71 kB
total pressure = -8.13 kB
Total+kin. -29.185 -13.042 17.829 5.819 17.797 0.152
energy-cutoff : 400.00
volume of cell : 862.94
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79847 4.01337 10.56113 -0.757797 1.816167 -0.875523
1.36466 1.71546 1.26607 1.433253 1.507275 -0.486102
3.62241 3.87604 2.62101 -0.886346 -0.805402 -0.473444
1.50049 1.77889 3.90156 0.827225 0.123857 1.052086
3.88847 4.15426 5.17449 1.438577 -1.614202 2.016845
1.59910 1.88687 6.60753 0.914903 -0.122442 -0.105155
3.75371 3.88206 7.86727 0.019076 1.115023 -0.193555
1.42345 1.79267 9.25666 0.680306 1.936821 -0.371297
4.55058 8.85493 10.39936 -0.492936 -1.341660 0.307487
1.77236 6.15742 1.20837 2.373102 1.084119 -2.646462
4.00326 8.29082 2.49972 0.372904 -1.224232 -1.563228
1.80554 6.18567 3.76707 2.915389 1.584507 3.515525
4.68070 8.74460 5.07121 -0.613420 1.893831 1.080762
1.88376 6.23823 6.32935 0.361167 -0.334716 0.684543
3.96570 8.30060 7.83575 0.743621 -1.032596 -1.950165
1.91942 6.19811 9.22551 0.341840 -0.028130 0.405792
8.63162 4.65067 10.57128 2.486677 -2.030695 -1.734363
5.86768 2.27552 1.37912 -0.235926 0.925770 -0.088201
8.16033 4.11781 2.62273 -0.706771 -1.011182 -2.114806
6.03498 1.84524 3.92805 -1.071777 0.339269 -1.157637
8.67814 4.57116 5.20348 -0.429211 0.389952 0.189212
5.91096 1.97637 6.47997 -0.102283 -0.680624 1.311597
8.04438 3.96190 7.83648 0.869021 0.030400 -0.581826
5.95545 1.96586 9.21078 -0.996130 -0.728515 -1.032868
9.26488 9.00516 10.40682 0.149503 -1.099428 -0.339679
5.88300 6.09013 1.00358 -0.761944 0.279309 -6.483720
9.12334 8.92347 2.62598 -0.522232 1.092649 -1.196039
6.81718 6.85664 3.58909 0.318827 0.113873 0.996048
9.26555 9.10272 5.21243 -0.009305 0.588008 0.103767
6.10977 6.16614 6.15502 -1.244139 -0.791828 -0.729940
9.07845 8.71863 7.76262 0.918724 0.547359 1.201129
6.74677 6.59024 8.94537 -1.679325 -0.473444 -0.385764
0.67097 0.92288 5.28198 0.133499 0.352916 -0.809842
2.79927 4.68890 1.19142 0.018617 -0.810734 1.204350
4.35536 2.96570 1.18289 0.626990 -0.432754 0.916431
2.24759 2.50186 10.55951 0.218373 -0.233537 -0.319493
0.67089 0.97264 2.60467 -0.649450 -0.809177 1.001864
2.87024 4.68171 3.98759 -1.250971 1.063423 -2.505699
4.49697 3.04901 3.95347 0.187937 -0.948985 -0.786618
2.28464 2.57838 2.58108 0.424270 0.166284 0.342719
0.54000 0.90275 10.58131 0.403265 1.120086 -0.199620
2.83144 4.72641 6.43653 0.585058 0.034462 -0.217354
4.57162 3.01563 6.50229 -1.267760 1.773526 -0.099631
2.34896 2.51786 5.24287 -0.949307 -0.293325 -1.181274
0.72328 1.34573 7.87299 -0.961971 -0.111481 -0.102828
2.75156 4.64392 9.20984 1.179610 0.763098 1.077351
4.55389 3.14006 9.26698 0.768745 -0.532240 0.398403
2.48644 2.74802 7.90195 -1.238994 -1.620586 -0.517626
0.84254 5.41410 5.10924 -0.172445 0.019243 -0.506055
2.75820 0.40626 1.21986 -0.458482 -0.757677 0.267288
4.99916 7.66842 1.09428 -0.462076 0.751735 -0.102578
2.84098 6.82514 10.52177 -1.269945 0.301388 -0.729140
0.96206 5.65399 2.53531 -2.136797 -1.550730 -0.818140
2.78116 0.38881 3.79347 0.691826 -0.704717 1.594492
5.23191 7.77355 3.76634 -0.575545 0.958593 -1.013868
2.87864 7.00573 2.54041 0.263218 0.121409 -0.422820
0.91534 5.34011 10.57389 -1.252607 1.097713 0.110111
2.84387 0.41715 6.60743 -0.844963 0.686808 -0.346448
4.88330 7.64739 6.29591 1.499784 -1.159318 1.488045
2.73096 6.90681 5.04107 -0.727073 -0.352653 0.636582
0.96781 5.52362 7.77303 0.346997 -0.670884 0.274248
2.58808 0.35923 9.16947 1.228246 -1.291310 0.886286
5.21914 7.79622 9.03213 -2.204518 1.048754 -0.088795
2.84044 6.93681 7.76918 0.316248 0.829815 0.718952
5.17207 0.85903 5.18390 -0.666916 -0.245729 0.109625
7.48068 4.83349 1.10057 -0.176553 0.230368 1.582338
9.29298 3.45654 1.30937 -2.218561 0.587254 0.506482
6.67279 2.57889 10.60913 0.840047 0.102944 -0.305195
5.56516 1.07585 2.38059 -1.618773 -0.586542 2.044095
7.67220 5.27667 3.81993 1.264139 -0.645632 -0.028110
9.10290 3.53328 3.91338 0.786658 -1.208883 0.539041
6.79876 2.98541 2.65258 0.737632 0.963800 -0.667822
4.96902 0.89911 10.33441 0.916478 0.233124 0.728692
7.53569 5.06240 6.36416 1.207051 -1.676860 0.885607
9.21712 3.51981 6.53950 -0.763973 0.969517 0.313936
6.65427 2.74609 5.15347 0.409865 -0.003859 2.012877
5.30589 1.14756 7.90412 0.588736 -0.550988 -1.561865
7.67283 5.10525 9.07747 -0.345698 1.005870 0.274640
9.15536 3.56294 9.26365 -0.038322 -0.962903 0.151586
6.77081 2.89935 7.86723 0.939683 0.708530 0.243656
5.14659 5.24131 5.27874 -0.258438 -0.043600 -0.761628
7.71153 8.78367 0.41747 -1.413565 -0.485230 1.325329
0.89806 7.77455 1.12503 -1.038290 0.311331 1.342225
6.97418 6.83208 10.50041 -0.492289 -0.386356 0.666782
5.99395 5.99219 2.48683 0.360545 0.374275 4.104005
7.36791 0.75236 4.02231 2.467033 -1.344335 1.190527
0.88586 7.85166 3.85028 -0.280330 -0.238713 0.103309
7.81865 7.76935 2.63713 -0.807824 -0.883906 -0.115174
4.97103 5.13117 0.07049 0.374882 -0.045645 -0.206357
7.55457 0.71759 6.57814 -1.037280 -0.265639 -0.123324
9.51944 7.75939 6.28400 0.533264 0.400708 -0.206835
7.07431 7.11781 5.26590 0.218865 1.031603 -2.354356
5.91210 5.94448 7.70076 0.734447 1.039256 2.040497
7.63268 0.73238 9.09113 -0.278920 0.285380 0.268704
9.60750 7.70511 9.40124 0.569054 -0.047343 -0.447331
7.69024 7.56389 7.93491 0.802066 0.427377 0.651068
6.70684 9.20168 0.08172 0.926951 -0.411224 -0.092065
1.19293 4.54081 7.79256 0.107985 0.817386 -0.112968
7.62036 0.95423 1.87476 1.177089 -0.291782 -0.023995
1.50809 8.46831 7.77834 -0.915362 0.246373 -0.060311
4.67468 4.81357 2.61331 -0.051357 0.040713 -0.330399
4.56978 5.12131 7.89113 -1.129055 -1.792499 0.102750
7.61179 8.22112 1.37822 -0.303701 0.511699 -1.175988
7.07226 7.99000 7.34949 -1.264204 0.968745 -1.095202
-----------------------------------------------------------------------------------
total drift: -0.012589 -0.003178 0.023160
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.7445370396 eV
energy without entropy= -740.7674842451 energy(sigma->0) = -740.75218611
d Force =-0.1798605E+00[-0.113E+02, 0.110E+02] d Energy =-0.7305701E-02-0.173E+00
d Force =-0.9501661E+01[-0.917E+02, 0.727E+02] d Ewald =-0.1726904E+01-0.777E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 320188 2
maximum distance moved by ions : 0.89E-02
--------------------------------------- Ionic step 3614 -------------------------------------------
RANDOM_SEED = 569612804 320830 2
--------------------------------------- Ionic step 3615 -------------------------------------------
RANDOM_SEED = 569612804 321472 2
--------------------------------------- Ionic step 3616 -------------------------------------------
RANDOM_SEED = 569612804 322114 2
--------------------------------------- Ionic step 3617 -------------------------------------------
RANDOM_SEED = 569612804 322756 2
--------------------------------------- Ionic step 3618 -------------------------------------------
RANDOM_SEED = 569612804 323398 2
--------------------------------------- Ionic step 3619 -------------------------------------------
RANDOM_SEED = 569612804 324040 2
--------------------------------------- Ionic step 3620 -------------------------------------------
RANDOM_SEED = 569612804 324682 2
--------------------------------------- Ionic step 3621 -------------------------------------------
RANDOM_SEED = 569612804 325324 2
--------------------------------------- Ionic step 3622 -------------------------------------------
RANDOM_SEED = 569612804 325966 2
--------------------------------------- Ionic step 3623 -------------------------------------------
--------------------------------------------
Iteration 3623( 1) number of electron 519.9999694 magnetization
--------------------------------------------
Iteration 3623( 2) number of electron 519.9999694 magnetization
--------------------------------------------
Iteration 3623( 3) number of electron 519.9999694 magnetization
--------------------------------------------
Iteration 3623( 4) number of electron 519.9999775 magnetization
--------------------------------------------
Iteration 3623( 5) number of electron 519.9999777 magnetization
--------------------------------------------
Iteration 3623( 6) number of electron 519.9999778 magnetization
--------------------------------------------
Iteration 3623( 7) number of electron 519.9999778 magnetization
--------------------------------------------
Iteration 3623( 8) number of electron 519.9999778 magnetization
--------------------------------------------
Iteration 3623( 9) number of electron 519.9999778 magnetization
--------------------------------------------
Iteration 3623( 10) number of electron 519.9999778 magnetization
--------------------------------------------
Iteration 3623( 11) number of electron 519.9999778 magnetization
--------------------------------------------
Iteration 3623( 12) number of electron 519.9999778 magnetization
--------------------------------------------
Iteration 3623( 13) number of electron 519.9999778 magnetization
--------------------------------------------
Iteration 3623( 14) number of electron 519.9999778 magnetization
--------------------------------------------
Iteration 3623( 15) number of electron 519.9999778 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -6.9762250 -4.3840080 -7.0848592 -3.8535374 2.8933868 1.9356155
in kB -12.9671972 -8.1488622 -13.1691232 -7.1628395 5.3781403 3.5978640
external PRESSURE = -11.4283942 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.37 kB
total pressure = -5.06 kB
Total+kin. -7.570 -1.367 -6.232 -7.638 5.529 4.055
energy-cutoff : 400.00
volume of cell : 861.96
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79571 4.00901 10.57338 -0.261780 0.823285 0.317273
1.35554 1.79783 1.27043 0.730085 -0.998829 0.623232
3.63964 3.83813 2.59599 -2.284459 1.350095 -0.685975
1.53347 1.79014 3.97537 -0.081221 -0.408864 -2.202299
3.91804 4.08464 5.23492 -1.415084 -0.223044 -1.699556
1.54611 1.84913 6.50337 0.455296 -0.156162 2.674275
3.62378 3.84515 7.86779 1.124059 0.914435 1.036235
1.36379 1.89166 9.19277 1.995666 -0.768226 0.844051
4.52874 8.86071 10.42938 -0.623709 0.282619 -0.502734
1.79588 6.21564 1.16523 -0.575524 -1.380568 1.078404
4.01389 8.28154 2.40122 -0.189738 -0.870977 1.920265
1.84800 6.22049 3.81451 -0.360810 -0.320507 -1.182340
4.69527 8.73018 5.11342 0.341518 0.698438 0.106532
1.89042 6.21958 6.32970 -1.034046 -0.211487 1.142451
3.94356 8.26942 7.84509 0.621128 -0.026957 -0.030137
1.97571 6.25778 9.19105 -1.711885 -1.474570 1.143688
8.68039 4.60576 10.49598 -0.756434 0.695415 1.714628
5.86987 2.27145 1.29520 -0.602351 -2.206282 2.598532
8.13877 4.02146 2.52150 1.155458 1.739072 0.952170
6.02392 1.90063 3.85470 -0.083797 -0.307530 2.729810
8.68026 4.54433 5.19873 0.139331 -0.015648 -0.312879
5.91734 2.00466 6.59496 0.365524 -0.735573 -1.843809
8.07962 3.98804 7.88034 -0.218298 1.057708 -0.809877
5.92601 1.91142 9.22625 -0.510176 -0.014297 -0.230589
9.26034 9.01848 10.42705 0.455256 -1.670122 0.529824
5.87710 6.05702 0.90098 0.704243 0.506323 3.155396
9.08428 8.99871 2.60180 1.428985 -1.711404 0.272786
6.88756 6.89625 3.66340 -1.138365 -0.963464 -2.783609
9.22062 9.10627 5.21596 1.301255 -0.374017 1.247799
6.12253 6.14764 6.20129 -1.334646 -1.315468 0.917056
9.15279 8.73104 7.84797 -2.959934 -0.055830 -0.476373
6.65323 6.61721 8.93762 1.447129 1.282256 0.457608
0.68039 0.96391 5.27358 -0.027955 -0.337814 0.469990
2.72808 4.61935 1.18094 0.814330 -0.351384 0.125757
4.40314 2.93331 1.21604 -1.530450 0.478810 0.057174
2.26682 2.42134 10.52839 0.009548 1.644817 -0.029418
0.65968 0.92416 2.66198 1.005340 0.626968 -0.573668
2.80701 4.76176 3.86430 1.838912 -1.366449 1.073177
4.41889 3.02094 3.85499 1.865382 -0.821672 2.203923
2.26169 2.60414 2.59731 0.144458 -0.772189 -0.355336
0.53097 0.95271 10.57218 -0.511854 0.357775 -0.498271
2.82580 4.71217 6.43763 -0.281915 0.448258 0.446860
4.45394 3.07381 6.53081 1.747315 -0.755234 -0.458477
2.38668 2.57321 5.24301 -0.936019 -0.864623 -0.473520
0.68142 1.35589 7.85104 -1.289308 0.002961 -1.042183
2.83959 4.74568 9.35133 -0.651434 -0.808636 -1.300068
4.53281 3.05585 9.31732 -0.037837 0.561358 -0.748863
2.51873 2.56893 7.88824 -1.291043 0.740234 0.466865
0.84353 5.39896 5.18235 -0.221418 -0.041717 -0.598870
2.67764 0.37545 1.17915 0.034316 0.012098 0.975932
4.90129 7.65083 1.05386 0.474660 0.098120 -0.539019
2.73024 6.90685 10.49171 0.503844 0.262394 0.819154
0.88923 5.54852 2.54177 1.316967 1.700642 -0.769985
2.79685 0.32800 3.89933 -0.778449 0.868624 -0.118008
5.18992 7.80127 3.67820 0.904707 0.409409 1.695897
2.92041 6.98225 2.58757 -0.665446 0.359903 -1.759552
0.78059 5.45577 10.59704 0.472281 0.024114 -0.335317
2.79705 0.34356 6.64091 -0.002910 0.228128 -1.781483
5.07637 7.59757 6.47641 -0.911326 0.977439 -0.944246
2.72591 6.89000 5.08764 0.678645 0.470383 1.204087
0.92759 5.48648 7.77987 1.143518 2.031072 0.131611
2.56411 0.26786 9.20097 -0.550934 1.396923 0.459135
5.02975 7.87380 9.09238 2.191357 -1.766692 -0.515260
2.77117 7.01186 7.89271 0.857341 -0.465105 -2.034381
5.21078 0.84278 5.17843 -1.046002 0.093087 0.286727
7.48067 4.80339 1.11102 0.229031 0.880413 -0.789466
9.12807 3.35883 1.27103 0.687510 -0.018819 -0.352558
6.66247 2.69400 10.59751 1.524503 -0.445413 -1.766498
5.48713 1.08003 2.48679 0.154694 1.037424 -1.007439
7.80536 5.22022 3.81933 -0.647533 -0.192904 0.498127
9.16461 3.41572 3.96797 -0.452224 -0.011743 -0.344752
6.86356 2.95220 2.62641 -1.240932 -0.387668 -0.227371
5.05130 0.95399 10.46203 -1.470244 -0.866763 -0.418521
7.58130 5.00000 6.50471 0.092072 0.340152 -1.666776
9.24660 3.53433 6.59233 0.031014 0.772483 -0.260848
6.70695 2.66571 5.27131 -0.855933 0.614941 -0.985044
5.31449 1.13813 7.84746 -0.133321 -0.233923 1.177342
7.73029 5.22312 9.12849 0.271837 -1.318461 -0.369724
9.06981 3.51032 9.24769 1.349012 -0.805608 0.464360
6.85582 2.91098 7.85798 -0.998611 -0.531930 1.097810
5.11653 5.19978 5.33574 1.456630 1.162645 -0.327843
7.65199 8.73068 0.43813 2.317404 -0.247399 0.330300
0.83986 7.76592 1.11368 -0.660746 0.616075 1.135208
6.85169 6.88898 10.46689 0.107253 -0.039451 0.668489
6.02363 6.03789 2.51736 0.536561 0.171842 -0.465755
7.59607 0.79080 3.99897 -2.724831 1.648863 0.261715
0.85748 7.81220 3.85534 0.191557 -0.715122 -0.001456
7.75524 7.80164 2.62126 0.556772 0.406750 0.553428
4.99756 5.04668 0.12213 -0.881567 -0.534002 -1.558102
7.45446 0.66344 6.61339 0.854561 -0.465372 -0.486752
9.54624 7.78079 6.27884 0.868160 0.799746 1.238140
7.12519 7.18913 5.29813 -0.733993 -1.203470 -0.997903
5.92306 5.85217 7.83022 -1.308219 -0.247075 -2.537297
7.51276 0.65946 9.19930 0.261577 1.466669 -1.373233
9.62926 7.72221 9.28996 -0.131513 0.676089 1.428493
7.70342 7.58295 7.96844 -0.015674 -0.092199 1.858302
6.79876 9.04048 0.05681 -0.947989 0.516264 -0.676528
1.02672 4.59588 7.43500 0.651700 -1.417332 0.134645
7.79302 0.99861 1.73732 -0.337678 0.484820 -0.443268
1.48906 8.56501 7.90727 1.109467 0.304916 -0.720000
4.65597 4.80208 2.50576 0.225912 0.241642 -0.120173
4.41824 5.03585 7.95921 -0.102970 -0.875051 -0.180665
7.51027 8.22107 1.27638 -0.168658 -0.717851 1.199561
7.36449 7.70805 7.10541 -1.038987 0.649729 -2.224360
-----------------------------------------------------------------------------------
total drift: 0.016899 0.005728 -0.014207
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.3025186643 eV
energy without entropy= -740.3363185056 energy(sigma->0) = -740.31378528
d Force =-0.2093659E+00[-0.124E+02, 0.120E+02] d Energy =-0.4420184E+00 0.233E+00
d Force =-0.2265157E+02[-0.112E+03, 0.666E+02] d Ewald =-0.1111820E+02-0.115E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 326608 2
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 3624 -------------------------------------------
RANDOM_SEED = 569612804 327250 2
--------------------------------------- Ionic step 3625 -------------------------------------------
RANDOM_SEED = 569612804 327892 2
--------------------------------------- Ionic step 3626 -------------------------------------------
RANDOM_SEED = 569612804 328534 2
--------------------------------------- Ionic step 3627 -------------------------------------------
RANDOM_SEED = 569612804 329176 2
--------------------------------------- Ionic step 3628 -------------------------------------------
RANDOM_SEED = 569612804 329818 2
--------------------------------------- Ionic step 3629 -------------------------------------------
RANDOM_SEED = 569612804 330460 2
--------------------------------------- Ionic step 3630 -------------------------------------------
RANDOM_SEED = 569612804 331102 2
--------------------------------------- Ionic step 3631 -------------------------------------------
RANDOM_SEED = 569612804 331744 2
--------------------------------------- Ionic step 3632 -------------------------------------------
RANDOM_SEED = 569612804 332386 2
--------------------------------------- Ionic step 3633 -------------------------------------------
--------------------------------------------
Iteration 3633( 1) number of electron 519.9999778 magnetization
--------------------------------------------
Iteration 3633( 2) number of electron 519.9999778 magnetization
--------------------------------------------
Iteration 3633( 3) number of electron 519.9999778 magnetization
--------------------------------------------
Iteration 3633( 4) number of electron 520.0000226 magnetization
--------------------------------------------
Iteration 3633( 5) number of electron 520.0000223 magnetization
--------------------------------------------
Iteration 3633( 6) number of electron 520.0000222 magnetization
--------------------------------------------
Iteration 3633( 7) number of electron 520.0000223 magnetization
--------------------------------------------
Iteration 3633( 8) number of electron 520.0000223 magnetization
--------------------------------------------
Iteration 3633( 9) number of electron 520.0000223 magnetization
--------------------------------------------
Iteration 3633( 10) number of electron 520.0000223 magnetization
--------------------------------------------
Iteration 3633( 11) number of electron 520.0000223 magnetization
--------------------------------------------
Iteration 3633( 12) number of electron 520.0000223 magnetization
--------------------------------------------
Iteration 3633( 13) number of electron 520.0000223 magnetization
--------------------------------------------
Iteration 3633( 14) number of electron 520.0000223 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -23.3796452 -2.3724522 -9.7348030 0.2494594 7.6712219 0.5535912
in kB -43.4994654 -4.4141132 -18.1122821 0.4641366 14.2728449 1.0299952
external PRESSURE = -22.0086202 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.26 kB
total pressure = -14.74 kB
Total+kin. -37.852 4.065 -10.447 1.363 14.065 2.330
energy-cutoff : 400.00
volume of cell : 861.12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.77971 3.93256 10.64378 -0.748667 0.666118 -0.101233
1.34987 1.70602 1.25681 0.625656 0.345922 -0.586433
3.51969 3.88467 2.61901 1.358146 -0.574465 -0.394162
1.58205 1.70304 3.87380 -0.629476 0.237091 2.206776
3.83883 3.97502 5.18464 1.173699 0.854139 2.523530
1.52071 1.76149 6.61995 1.072714 0.574680 -2.370357
3.62225 3.92592 8.00025 1.491810 -0.482938 -2.786101
1.44728 1.88894 9.23440 -1.105123 -1.471786 -0.853848
4.50031 8.81049 10.50392 -1.301968 0.103248 -1.459398
1.80687 6.15811 1.15570 0.220363 1.252534 0.689767
3.98618 8.21655 2.49723 1.001277 0.453886 0.794176
1.83834 6.23492 3.82655 1.192666 0.304436 0.477197
4.73989 8.70705 5.16870 -0.742072 0.973928 0.287603
1.83676 6.21363 6.39686 2.520227 1.265502 -1.915979
3.93118 8.23280 7.82406 0.409042 1.037921 -0.671501
1.87465 6.21231 9.25130 0.446601 1.859306 0.318009
8.67167 4.62606 10.54426 -0.257580 -0.306117 0.340470
5.85321 2.17287 1.36780 0.744155 1.724595 -1.679209
8.13336 4.01835 2.54168 0.448791 -0.197789 0.209625
6.01105 1.86759 3.97525 -0.686553 0.311044 -0.534834
8.73761 4.46755 5.13714 0.107221 1.036487 0.093450
5.91102 1.98096 6.57800 -1.407645 -0.845219 0.460510
8.05010 4.00887 7.84722 -0.342557 -0.654996 0.053542
5.83896 1.92493 9.22687 0.708555 -1.153068 -0.472568
9.21095 8.95197 10.43684 -0.631783 1.973662 1.711833
5.79498 5.97952 0.92194 2.333961 2.668346 2.320953
9.09439 8.97212 2.59297 -0.432915 1.292857 0.391686
6.84453 6.86619 3.60992 -0.138698 0.663086 -0.337171
9.23267 9.05724 5.27161 0.180222 0.587644 -1.577930
6.09448 6.05874 6.21444 -1.007807 0.303023 -1.137105
9.06908 8.80140 7.82415 0.809531 1.244756 1.665485
6.62556 6.67267 8.93741 -0.412050 0.799892 2.498976
0.66127 0.88847 5.28676 -0.252722 0.069877 0.029437
2.67191 4.64639 1.18087 1.596653 -1.036918 -0.480175
4.32840 2.94708 1.29037 0.653073 -0.732203 -1.246465
2.29488 2.55744 10.55138 -0.642245 -0.505502 0.976820
0.70260 0.89137 2.65050 -0.654010 -0.692289 -0.670037
2.87827 4.69417 3.97267 -0.431643 0.629040 -1.263052
4.50001 3.03652 3.94205 -0.045331 -0.605531 -0.667039
2.28310 2.52697 2.54394 0.504802 0.591354 0.515461
0.50451 0.93768 10.52613 0.755243 0.955731 1.000651
2.85932 4.80260 6.47454 0.085592 -1.275070 0.687554
4.49871 3.10261 6.57889 -0.226945 -0.325246 -0.064445
2.34724 2.52143 5.20453 -0.652792 -0.409244 0.928489
0.50713 1.39157 7.83823 0.334801 0.736136 1.516695
2.78752 4.68877 9.31868 -1.136310 0.812073 0.501801
4.51387 3.08166 9.32176 -0.317955 -0.106104 0.062423
2.35794 2.62729 7.94811 1.206080 1.280488 -0.564066
0.89562 5.41874 5.10592 -1.476102 -0.876834 0.032069
2.63325 0.36790 1.26452 0.655336 -0.406790 -0.660916
4.88388 7.61757 1.06414 -0.186822 0.212783 0.416898
2.71928 6.95206 10.52256 -0.294334 -0.928368 -0.410549
1.03720 5.57258 2.49677 -1.145959 0.124803 1.150169
2.75016 0.33476 3.95517 0.629606 -0.955143 -1.302052
5.28763 7.85100 3.74758 -1.488079 0.284139 -0.082820
2.94796 6.93197 2.47111 -0.810188 0.027438 1.089937
0.70272 5.61297 10.60692 0.830534 -1.310923 -1.083751
2.74728 0.35845 6.52468 0.180823 -0.020223 1.210034
5.08527 7.66491 6.52227 -0.418654 -0.169824 -1.384017
2.76625 6.93161 5.16008 -0.936762 -0.550927 -0.927074
0.98637 5.62611 7.76768 -0.904674 -2.109917 1.891776
2.53821 0.40622 9.21117 1.052487 -1.155137 -0.032375
5.05106 7.84095 9.04240 0.178091 -0.221476 1.094315
2.75761 7.00715 7.81500 0.897137 -0.642052 0.845768
5.19199 0.84145 5.19270 -0.798460 0.237818 0.624257
7.56531 4.88801 1.12450 -0.698201 0.310064 -0.124754
9.15817 3.36599 1.35406 0.926159 -0.081626 -1.388171
6.72201 2.61375 10.54614 -1.666238 -0.500753 2.156834
5.41691 1.20066 2.55003 -0.809526 -2.110282 0.256663
7.80147 5.11679 3.80020 0.288226 0.422543 0.340323
9.15350 3.26384 3.98098 -0.494533 1.369275 -0.541149
6.84140 2.98240 2.60345 -1.083566 -0.234937 -0.121981
4.93292 0.91837 10.46215 0.450007 0.052666 0.099987
7.56937 5.07795 6.48149 0.992247 -0.721079 -0.570146
9.25797 3.62119 6.55429 -0.471585 0.101759 0.736154
6.58900 2.71049 5.26909 1.442945 0.885063 0.590230
5.22129 1.09660 7.83922 0.787245 0.800518 0.946524
7.70772 5.22169 9.11307 0.938796 -1.320138 -0.107279
9.15857 3.51294 9.32792 -0.333621 1.142873 -0.258720
6.81373 2.85136 7.91312 0.380752 1.118810 -0.372587
5.20528 5.15008 5.21210 -0.591538 0.464169 0.592723
7.64738 8.64544 0.48333 1.015421 0.560530 -0.486452
0.79925 7.77180 1.23513 -0.033456 0.282168 -1.057495
6.77987 6.88016 10.52836 -0.288439 -1.205798 -1.206217
6.07043 6.08002 2.50467 -1.176784 -1.478942 -1.828113
7.44668 0.83299 3.97906 1.449155 -0.888450 1.321033
0.77118 7.71612 3.81527 0.222609 0.626988 1.313688
7.66327 7.92065 2.63836 0.754955 -0.935330 0.671451
5.00655 4.99669 0.07354 -2.355449 -1.854213 -1.901888
7.39007 0.52686 6.56885 -0.280835 1.695945 -1.043740
9.63250 7.80106 6.34338 -0.960647 -0.795829 -0.133179
7.08223 7.05994 5.18693 -0.195321 -0.298069 1.179836
5.87002 5.86974 7.83756 0.133210 0.039019 -1.805584
7.49182 0.78475 9.15131 0.071989 -0.836907 -0.429641
9.64646 7.89539 9.31270 1.098609 -2.506773 0.284151
7.66186 7.63216 8.04717 0.469276 -1.956032 -2.028700
6.78123 8.96352 0.07133 0.257644 0.032906 0.068630
1.17519 4.64911 7.74517 -0.201675 -0.006893 -0.200383
7.70274 1.10666 1.68258 0.559198 -0.689808 0.632617
1.54745 8.52983 7.77055 -1.215820 0.347823 -0.323780
4.70294 4.72795 2.39734 -0.863467 0.252988 0.477106
4.58380 4.99781 8.00897 -1.261220 -1.064876 0.176371
7.56509 8.10977 1.48397 -0.811844 -0.116014 -0.400295
7.97233 6.88573 7.39188 -0.181237 1.325007 0.596617
-----------------------------------------------------------------------------------
total drift: 0.003456 0.002047 0.012158
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.8162703476 eV
energy without entropy= -740.8281859702 energy(sigma->0) = -740.82024222
d Force =-0.7102840E+00[-0.116E+02, 0.102E+02] d Energy = 0.5137517E+00-0.122E+01
d Force = 0.1272336E+02[-0.271E+02, 0.526E+02] d Ewald = 0.3515619E+02-0.224E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 333028 2
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 3634 -------------------------------------------
RANDOM_SEED = 569612804 333670 2
--------------------------------------- Ionic step 3635 -------------------------------------------
RANDOM_SEED = 569612804 334312 2
--------------------------------------- Ionic step 3636 -------------------------------------------
RANDOM_SEED = 569612804 334954 2
--------------------------------------- Ionic step 3637 -------------------------------------------
RANDOM_SEED = 569612804 335596 2
--------------------------------------- Ionic step 3638 -------------------------------------------
RANDOM_SEED = 569612804 336238 2
--------------------------------------- Ionic step 3639 -------------------------------------------
RANDOM_SEED = 569612804 336880 2
--------------------------------------- Ionic step 3640 -------------------------------------------
RANDOM_SEED = 569612804 337522 2
--------------------------------------- Ionic step 3641 -------------------------------------------
RANDOM_SEED = 569612804 338164 2
--------------------------------------- Ionic step 3642 -------------------------------------------
RANDOM_SEED = 569612804 338806 2
--------------------------------------- Ionic step 3643 -------------------------------------------
--------------------------------------------
Iteration 3643( 1) number of electron 520.0000223 magnetization
--------------------------------------------
Iteration 3643( 2) number of electron 520.0000223 magnetization
--------------------------------------------
Iteration 3643( 3) number of electron 520.0000223 magnetization
--------------------------------------------
Iteration 3643( 4) number of electron 519.9999785 magnetization
--------------------------------------------
Iteration 3643( 5) number of electron 519.9999789 magnetization
--------------------------------------------
Iteration 3643( 6) number of electron 519.9999792 magnetization
--------------------------------------------
Iteration 3643( 7) number of electron 519.9999791 magnetization
--------------------------------------------
Iteration 3643( 8) number of electron 519.9999791 magnetization
--------------------------------------------
Iteration 3643( 9) number of electron 519.9999791 magnetization
--------------------------------------------
Iteration 3643( 10) number of electron 519.9999791 magnetization
--------------------------------------------
Iteration 3643( 11) number of electron 519.9999791 magnetization
--------------------------------------------
Iteration 3643( 12) number of electron 519.9999791 magnetization
--------------------------------------------
Iteration 3643( 13) number of electron 519.9999791 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -3.8416971 10.1278360 -2.7482699 -0.3714241 -1.2424084 -5.6304262
in kB -7.1720763 18.9076888 -5.1307537 -0.6934127 -2.3194562 -10.5114603
external PRESSURE = 2.2016196 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.78 kB
total pressure = 9.98 kB
Total+kin. 1.520 25.151 3.276 -0.483 -1.622 -10.989
energy-cutoff : 400.00
volume of cell : 858.20
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.73800 3.89910 10.64227 0.613578 1.648412 -2.331573
1.43884 1.71674 1.19631 -1.279638 -0.067209 2.566215
3.51905 3.84613 2.52955 0.367380 0.035992 2.220234
1.53452 1.64797 3.87669 -0.516043 0.578513 1.140688
3.85579 4.01793 5.25508 0.733766 -0.447809 -1.178280
1.52881 1.83475 6.58081 -0.785195 -0.575947 0.295116
3.63894 3.85121 7.95864 0.976968 0.917080 0.030144
1.50056 1.90524 9.23354 -1.092157 -0.079218 -0.634128
4.47662 8.75225 10.49864 0.414497 0.531464 0.518935
1.83122 6.22072 1.17199 -1.112941 -1.909156 2.119365
3.98015 8.18455 2.57664 0.726917 0.548655 -1.733618
1.86067 6.23372 3.85232 -0.436008 -1.375743 0.181097
4.74435 8.72965 5.23503 -1.816122 0.743465 -2.018472
1.87656 6.24723 6.39050 -0.839130 -0.732868 0.425731
3.97837 8.19696 7.82726 0.777845 0.773296 0.268741
1.92694 6.24681 9.30548 0.003452 -1.250894 -0.370268
8.66062 4.64013 10.57500 0.728778 0.052362 0.447685
5.85916 2.18607 1.43724 -1.409408 -1.185577 0.230227
8.14314 3.96959 2.57608 0.137036 0.775289 -0.803995
5.91974 1.87993 3.96804 0.716660 1.159271 1.083725
8.68666 4.46456 5.15393 0.410704 1.028447 0.105330
5.89829 1.92630 6.59693 1.379542 0.987061 -0.938356
8.06590 4.00499 7.82326 -0.380732 -0.320256 0.921624
5.85547 1.88183 9.25780 0.608602 0.688354 0.927915
9.26816 8.99083 10.52358 -0.978618 -0.977170 -0.019000
5.81488 6.06827 0.91948 -2.089920 -2.400867 2.188391
9.08832 8.99825 2.62790 -0.052618 -0.556776 1.088777
6.82942 6.79411 3.58905 -0.473632 -0.796960 0.285300
9.20179 9.05966 5.24073 0.633276 -0.993877 2.060705
6.03899 5.97727 6.19302 0.368653 0.050697 0.816840
9.02919 8.93985 7.92683 -0.046674 -0.739708 -1.654000
6.55639 6.66514 9.02659 -0.251053 -0.362317 -1.880121
0.63626 0.83701 5.30933 1.290696 1.276488 -0.357337
2.68657 4.51191 1.11211 -0.108392 1.931620 2.348482
4.39483 2.96868 1.25250 -0.199593 -1.160690 0.585692
2.24317 2.56391 10.62121 1.549435 -0.532322 -1.381392
0.67825 0.85202 2.61622 -0.005681 0.351183 -0.956709
2.86257 4.60477 3.96138 -0.233286 0.725123 0.199718
4.50800 2.96257 3.94509 -0.283794 -0.315829 -0.002581
2.28770 2.54331 2.58426 -0.151143 -1.048439 -0.572968
0.52595 0.98296 10.60835 0.372402 0.107256 -0.745745
2.87733 4.69027 6.54296 -0.205255 0.571183 -1.410181
4.47974 2.99793 6.57513 -0.355295 1.059420 0.238117
2.22508 2.45358 5.20692 1.155303 0.572881 0.030116
0.56136 1.43290 7.90570 0.929590 0.691340 0.815416
2.61854 4.61914 9.41562 2.057198 0.046137 -0.726612
4.53042 3.04716 9.33485 -0.810052 0.136636 -0.335157
2.41702 2.70529 7.92230 -1.085488 -1.318271 0.196840
0.86906 5.36745 5.08929 -0.220173 -0.008751 1.089674
2.57520 0.28405 1.16270 0.969417 0.001103 0.656587
5.00476 7.64639 1.09385 -1.664200 0.388672 0.986463
2.79325 6.96242 10.58475 0.129054 -0.658079 -0.870694
1.01555 5.55176 2.61591 0.015659 0.695840 -2.640148
2.77994 0.34734 3.82768 -1.137815 0.860542 1.343912
5.15438 7.86868 3.72572 2.227606 -1.600715 1.602536
2.93565 6.88029 2.54912 -0.170012 0.702728 -0.197565
0.81164 5.51398 10.58565 -0.014179 0.534219 0.698410
2.75993 0.39937 6.66529 -0.170654 0.882048 -1.432502
5.01879 7.66021 6.43943 -0.167417 -1.081922 0.844180
2.72686 6.88233 5.12939 0.802028 0.289786 0.313302
1.08885 5.51621 7.85265 -1.062199 2.121153 -0.434559
2.71460 0.44700 9.20647 -1.444681 0.092631 -0.547798
4.97435 7.72089 9.15161 1.685065 -0.211276 -0.020356
2.89921 6.93944 7.85081 -1.279690 -0.096626 0.212391
5.14566 0.87545 5.27234 0.322027 0.235703 -0.200697
7.54996 4.93903 1.12913 0.179606 -1.110290 0.441205
9.19021 3.39835 1.32699 -0.176165 -0.232132 -0.061543
6.59625 2.53737 10.69488 1.591030 0.523382 -1.172529
5.43398 0.98556 2.56686 -0.038694 1.789570 -0.644302
7.73054 5.08611 3.83961 -0.006711 0.460974 -0.632084
9.10414 3.33032 3.91042 0.401540 -0.524935 0.534537
6.79173 2.90988 2.62849 0.257806 0.824290 0.246957
4.99361 0.94183 10.51804 -1.657400 -1.947899 -0.599511
7.66694 5.02849 6.46992 -2.048833 0.503460 0.006856
9.25504 3.60358 6.60012 0.867019 -0.973780 -0.180232
6.63526 2.80383 5.32913 -0.660808 -1.645550 -1.068568
5.27166 1.13180 7.89561 -0.182908 -1.154556 0.616938
7.78505 5.25816 9.04011 -0.595998 -0.388471 0.533597
9.15357 3.53207 9.43265 -0.171282 -0.379233 -1.833993
6.82448 2.88234 7.89956 0.000076 0.607694 0.818706
5.15753 5.12168 5.16323 -0.771262 0.119666 1.070855
7.65617 8.62987 0.46809 2.266082 -1.244543 1.047852
0.85598 7.69786 1.17492 -1.136365 1.581763 0.957126
6.79985 6.82453 10.58797 2.360014 0.963169 -3.721074
6.02543 5.96373 2.48508 -0.675434 0.159928 0.689321
7.51863 0.82148 4.02503 -2.040515 1.181152 -0.689317
0.76468 7.75668 3.89664 1.331508 -0.730440 -0.850209
7.73595 7.79799 2.70860 0.593727 -0.190311 -0.869856
5.01668 4.98153 0.04028 -0.948344 0.494792 -0.132462
7.42490 0.72013 6.52963 -0.370291 0.081568 0.611576
9.55217 7.79288 6.33894 -0.174978 -1.154819 0.433646
6.95329 6.89172 5.21391 0.642859 1.885537 -1.148978
5.76330 5.92023 7.80962 1.393248 -0.110081 -0.588352
7.49217 0.78110 9.18079 0.193402 0.801980 0.414129
9.67071 7.80122 9.36134 0.099925 1.079254 0.499194
7.59299 7.67266 8.01150 -2.411142 1.668091 1.511869
6.75318 9.11033 0.22801 -0.044923 -0.238415 -0.100903
1.16958 4.57272 7.72602 0.460422 -1.234590 0.099081
7.56631 1.00813 1.66896 1.198751 -0.286214 0.717782
1.43616 8.59031 7.66389 0.023997 -0.343998 0.279669
4.57071 4.81363 2.60867 -0.111249 0.007659 -0.549224
4.31404 5.07575 8.19860 0.347359 -0.705468 -0.242137
7.69897 7.96388 1.41103 -1.122137 0.953199 -0.630206
8.18851 7.00376 7.80797 2.347338 -3.075418 -1.515061
-----------------------------------------------------------------------------------
total drift: -0.015485 0.002767 -0.009838
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.3104270614 eV
energy without entropy= -740.3228039832 energy(sigma->0) = -740.31455270
d Force =-0.2498859E+00[-0.113E+02, 0.108E+02] d Energy =-0.5058433E+00 0.256E+00
d Force =-0.4718532E+02[-0.131E+03, 0.369E+02] d Ewald =-0.1522090E+02-0.320E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 339448 2
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 3644 -------------------------------------------
RANDOM_SEED = 569612804 340090 2
--------------------------------------- Ionic step 3645 -------------------------------------------
RANDOM_SEED = 569612804 340732 2
--------------------------------------- Ionic step 3646 -------------------------------------------
RANDOM_SEED = 569612804 341374 2
--------------------------------------- Ionic step 3647 -------------------------------------------
RANDOM_SEED = 569612804 342016 2
--------------------------------------- Ionic step 3648 -------------------------------------------
RANDOM_SEED = 569612804 342658 2
--------------------------------------- Ionic step 3649 -------------------------------------------
RANDOM_SEED = 569612804 343300 2
--------------------------------------- Ionic step 3650 -------------------------------------------
RANDOM_SEED = 569612804 343942 2
--------------------------------------- Ionic step 3651 -------------------------------------------
RANDOM_SEED = 569612804 344584 2
--------------------------------------- Ionic step 3652 -------------------------------------------
RANDOM_SEED = 569612804 345226 2
--------------------------------------- Ionic step 3653 -------------------------------------------
--------------------------------------------
Iteration 3653( 1) number of electron 519.9999791 magnetization
--------------------------------------------
Iteration 3653( 2) number of electron 519.9999791 magnetization
--------------------------------------------
Iteration 3653( 3) number of electron 519.9999791 magnetization
--------------------------------------------
Iteration 3653( 4) number of electron 520.0000036 magnetization
--------------------------------------------
Iteration 3653( 5) number of electron 520.0000034 magnetization
--------------------------------------------
Iteration 3653( 6) number of electron 520.0000033 magnetization
--------------------------------------------
Iteration 3653( 7) number of electron 520.0000034 magnetization
--------------------------------------------
Iteration 3653( 8) number of electron 520.0000034 magnetization
--------------------------------------------
Iteration 3653( 9) number of electron 520.0000034 magnetization
--------------------------------------------
Iteration 3653( 10) number of electron 520.0000034 magnetization
--------------------------------------------
Iteration 3653( 11) number of electron 520.0000034 magnetization
--------------------------------------------
Iteration 3653( 12) number of electron 520.0000034 magnetization
--------------------------------------------
Iteration 3653( 13) number of electron 520.0000034 magnetization
--------------------------------------------
Iteration 3653( 14) number of electron 520.0000034 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -17.8890921 4.8332242 -0.3981199 -0.8539132 -0.2201644 1.1117894
in kB -33.4328421 9.0327905 -0.7440444 -1.5958744 -0.4114643 2.0778181
external PRESSURE = -8.3813653 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.65 kB
total pressure = -1.73 kB
Total+kin. -26.792 15.951 5.650 -0.535 0.405 2.554
energy-cutoff : 400.00
volume of cell : 857.29
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78687 3.96610 10.51090 -0.843158 -0.655374 2.016928
1.44443 1.69402 1.27709 -0.461232 0.301360 -1.244882
3.52323 3.81575 2.57935 0.857574 -0.512679 -0.556591
1.41371 1.73620 3.94758 1.727285 0.330093 -1.281489
3.84453 3.93971 5.22218 0.049710 0.094631 -0.492764
1.52529 1.81891 6.57773 0.980858 0.136380 -0.137693
3.67995 3.77066 7.81013 1.174660 2.566332 2.186274
1.49578 1.88388 9.28131 -0.533460 -0.727484 -1.097451
4.49330 8.83376 10.51947 -1.188536 -2.567480 -0.454190
1.80535 6.12567 1.21592 0.605698 0.277518 0.524232
4.00952 8.17287 2.53232 0.087480 -0.229444 1.415775
1.87555 6.16377 3.83667 0.525543 -0.015974 -0.122776
4.64362 8.77378 5.17430 0.494377 -0.983810 1.550181
1.84857 6.17041 6.37615 1.628319 0.287005 1.331387
4.04346 8.21915 7.82649 -0.019898 -0.926269 0.774924
1.90092 6.21858 9.27802 1.402512 0.378871 0.849514
8.65933 4.66631 10.52263 0.043037 -0.276334 1.259425
5.80442 2.09234 1.39444 0.821769 2.381856 -0.214953
8.22456 3.98418 2.53564 -0.979578 0.004873 0.056599
5.96813 1.98646 4.02025 -0.451898 -1.626991 -2.556637
8.68213 4.57216 5.16445 -0.870685 -1.149883 0.056546
5.97860 1.93432 6.59332 -1.328681 -1.206493 1.830835
8.12730 3.89693 7.83595 -1.419346 1.050448 1.476799
5.92069 1.89889 9.31897 0.132275 -0.264324 -0.533753
9.27193 8.90933 10.59667 1.565497 0.888706 -0.165420
5.77287 5.98791 0.97711 1.240904 0.799531 -2.420255
9.04183 8.90515 2.66052 0.861195 -0.465072 1.919466
6.82459 6.75118 3.61441 -0.738234 0.254149 -1.322131
9.22755 8.96091 5.26868 0.477444 1.270859 -0.762812
6.12985 5.95504 6.18716 -1.607536 1.087562 0.166759
9.02249 8.98788 7.93032 1.212526 -1.101124 2.018711
6.51398 6.58984 8.98273 0.549430 0.606994 0.060155
0.69923 0.86372 5.22659 -1.052891 0.409398 1.564691
2.68014 4.58607 1.24195 1.713094 -0.719821 -0.499187
4.39547 2.94151 1.25718 -0.924113 0.296278 -0.457911
2.37278 2.46595 10.56037 -0.137806 0.721381 1.146068
0.65993 0.91209 2.59695 -0.615116 -0.087353 0.236592
2.80467 4.55342 3.91607 -0.576068 1.261966 1.115519
4.42757 2.80651 4.01058 0.535380 0.993595 -0.232813
2.28062 2.44764 2.57389 0.997728 0.885454 0.208778
0.55226 0.98289 10.52082 -0.037102 -0.004122 0.963935
2.86131 4.68883 6.42486 -0.643866 -0.339900 0.364190
4.52556 3.01368 6.61170 0.779066 -0.885449 -1.741761
2.33324 2.54314 5.21695 -1.315004 -1.013390 0.852194
0.63744 1.36899 7.93642 -0.304262 0.436519 -0.566173
2.74065 4.66220 9.41115 -0.054606 -0.034020 -1.283596
4.61937 2.99258 9.35647 -2.070939 1.771453 -0.813181
2.41960 2.70234 7.91785 -1.228845 -0.931698 -0.050896
0.83249 5.40106 5.21330 -0.203600 -0.783267 -1.762400
2.56692 0.25940 1.08376 -0.042021 0.785529 2.190541
4.95755 7.67141 1.21632 0.659555 -0.601565 -2.222268
2.74074 6.86369 10.60352 0.358910 0.412166 0.009717
0.93398 5.53114 2.54385 -0.079223 0.426870 0.974344
2.71690 0.37918 3.90191 0.466647 -0.773970 -0.948316
5.19549 7.77273 3.85952 -0.864965 0.904305 -0.900372
2.94883 6.82655 2.56209 -0.171316 0.891597 -0.032088
0.83490 5.58058 10.64486 -2.238504 -1.988290 -1.056099
2.76212 0.44407 6.57961 -0.135266 -0.114942 -0.083558
5.00835 7.58856 6.51632 -0.855124 1.380253 -1.186079
2.73986 6.84796 5.15882 0.100112 -0.515050 -0.383071
1.02948 5.47229 7.85780 -0.451108 0.736925 -0.254528
2.65248 0.42850 9.18363 0.224816 -0.980008 -0.882729
5.04782 7.67455 9.21319 -0.292050 0.377100 -0.790601
2.88244 6.86748 7.90037 -0.530844 1.242333 -0.452848
5.12363 0.88829 5.36721 0.650849 0.077277 -1.088112
7.53867 4.85850 1.20591 0.338284 0.293831 -1.415839
9.21329 3.35837 1.27778 0.270520 0.145170 -0.364558
6.66150 2.59811 10.72439 0.244169 -0.972607 -0.311563
5.43716 1.03298 2.49845 -0.359117 -0.660962 1.958545
7.66887 5.08953 3.82241 1.156553 0.391313 0.265174
9.18709 3.38127 3.96219 -0.538944 0.624596 -0.166794
6.84460 2.96228 2.70082 -1.082893 -0.824897 -0.900728
4.96185 0.82898 10.40391 2.093721 1.101684 1.147303
7.55896 5.01723 6.45501 1.333095 -1.026961 -0.367767
9.20953 3.53625 6.54693 0.278596 -0.364993 0.147232
6.75429 2.64232 5.27010 -0.564525 1.973600 2.102468
5.30899 1.07439 7.99428 0.765848 0.455981 -1.972892
7.79430 5.16511 9.10080 -0.996163 0.028477 -0.759175
9.14160 3.50296 9.28211 1.197360 -0.093572 0.827783
6.75780 2.94280 7.99315 1.075278 0.014364 -0.923484
5.13185 5.05163 5.31676 -0.084318 0.195279 -0.706016
7.69222 8.52564 0.46295 0.266485 0.850494 -0.646084
0.79329 7.74879 1.33187 1.001873 -0.417825 -2.138990
6.91018 6.75438 10.51404 -2.138982 -1.558044 1.919235
5.85395 6.01331 2.53385 0.862356 -0.553216 1.214786
7.44365 0.87688 3.97799 1.526471 -2.893925 0.993459
0.97539 7.77445 3.84737 -2.036188 0.561227 0.463562
7.78118 7.69528 2.66787 -0.679893 -0.616687 0.986081
4.99255 5.08370 10.67091 1.169558 1.709225 0.782954
7.49767 0.82609 6.60903 -0.090946 -0.877271 -1.512928
9.56639 7.69526 6.27846 -1.538200 0.400353 1.090254
6.96028 7.01358 5.19833 0.965847 -0.233420 0.820850
5.84881 5.84213 7.77238 0.174257 -0.599466 0.099823
7.49279 0.79458 9.23038 0.371621 0.506537 -0.071249
9.74901 7.87710 9.39360 -0.282675 -0.205232 -0.114635
7.54330 7.60368 8.08186 2.378859 0.179091 -1.381787
6.91869 8.91772 10.71209 -0.755137 0.115101 -0.084334
1.24588 4.52044 7.82006 0.306190 -0.338903 0.168586
7.74303 0.88827 1.64846 -0.537179 1.405979 -0.372207
1.46646 8.51601 7.62251 -1.074007 -0.405554 -0.133098
4.66689 4.69661 2.81077 -0.547182 -0.588468 -0.839086
4.40530 5.01079 7.94241 -0.501224 -1.236349 0.482185
7.56647 7.98719 1.28714 -0.342725 -0.649254 1.300575
8.22352 7.05918 7.55662 -1.288011 -0.075314 0.374906
-----------------------------------------------------------------------------------
total drift: -0.003997 0.005373 0.031241
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.2968405031 eV
energy without entropy= -740.3235978282 energy(sigma->0) = -740.30575961
d Force =-0.3203827E-02[-0.129E+02, 0.129E+02] d Energy =-0.1358656E-01 0.104E-01
d Force = 0.3607699E+02[-0.547E+02, 0.127E+03] d Ewald = 0.4957132E+02-0.135E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 345868 2
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 3654 -------------------------------------------
RANDOM_SEED = 569612804 346510 2
--------------------------------------- Ionic step 3655 -------------------------------------------
RANDOM_SEED = 569612804 347152 2
--------------------------------------- Ionic step 3656 -------------------------------------------
RANDOM_SEED = 569612804 347794 2
--------------------------------------- Ionic step 3657 -------------------------------------------
RANDOM_SEED = 569612804 348436 2
--------------------------------------- Ionic step 3658 -------------------------------------------
RANDOM_SEED = 569612804 349078 2
--------------------------------------- Ionic step 3659 -------------------------------------------
RANDOM_SEED = 569612804 349720 2
--------------------------------------- Ionic step 3660 -------------------------------------------
RANDOM_SEED = 569612804 350362 2
--------------------------------------- Ionic step 3661 -------------------------------------------
RANDOM_SEED = 569612804 351004 2
--------------------------------------- Ionic step 3662 -------------------------------------------
RANDOM_SEED = 569612804 351646 2
--------------------------------------- Ionic step 3663 -------------------------------------------
--------------------------------------------
Iteration 3663( 1) number of electron 520.0000034 magnetization
--------------------------------------------
Iteration 3663( 2) number of electron 520.0000034 magnetization
--------------------------------------------
Iteration 3663( 3) number of electron 520.0000034 magnetization
--------------------------------------------
Iteration 3663( 4) number of electron 519.9999986 magnetization
--------------------------------------------
Iteration 3663( 5) number of electron 519.9999986 magnetization
--------------------------------------------
Iteration 3663( 6) number of electron 519.9999985 magnetization
--------------------------------------------
Iteration 3663( 7) number of electron 519.9999984 magnetization
--------------------------------------------
Iteration 3663( 8) number of electron 519.9999984 magnetization
--------------------------------------------
Iteration 3663( 9) number of electron 519.9999985 magnetization
--------------------------------------------
Iteration 3663( 10) number of electron 519.9999985 magnetization
--------------------------------------------
Iteration 3663( 11) number of electron 519.9999984 magnetization
--------------------------------------------
Iteration 3663( 12) number of electron 519.9999985 magnetization
--------------------------------------------
Iteration 3663( 13) number of electron 519.9999985 magnetization
--------------------------------------------
Iteration 3663( 14) number of electron 519.9999985 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -17.9673237 8.8261603 -7.4843958 -2.4426361 -3.1477775 0.5059465
in kB -33.5778968 16.4946046 -13.9870730 -4.5648748 -5.8826651 0.9455287
external PRESSURE = -10.3567884 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.90 kB
total pressure = -3.45 kB
Total+kin. -27.288 23.665 -6.734 -3.844 -4.959 0.553
energy-cutoff : 400.00
volume of cell : 857.32
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.77287 3.98331 10.65644 -0.487064 0.934255 -2.134473
1.38365 1.69659 1.26748 0.081086 0.368094 0.398186
3.54000 3.74205 2.64797 0.791043 2.208876 0.600754
1.49552 1.78024 3.93881 -0.601204 -0.745876 0.588126
3.83166 3.92044 5.20510 -0.146541 0.321246 1.661113
1.50182 1.80947 6.61651 0.124181 0.433741 -0.677968
3.73426 3.76474 7.82397 -0.446918 0.077061 0.832114
1.51066 1.79932 9.26282 -0.711394 0.771694 -1.272198
4.43737 8.79016 10.58099 0.208864 -1.653134 -0.193261
1.79686 6.09358 1.25394 -0.343651 0.383933 -0.062625
4.03245 8.13621 2.63509 -0.209971 0.502738 -1.391904
1.96662 6.20309 3.88831 -2.656552 -0.985839 -1.777040
4.60801 8.73056 5.19992 0.305089 0.213777 0.845279
1.91400 6.13839 6.40519 -1.060213 -0.015343 0.636474
4.05245 8.19793 7.87050 -0.769866 -0.509775 -1.676961
1.92033 6.26534 9.29838 0.227590 -0.242847 0.056885
8.64328 4.62924 10.54944 -0.266404 -0.614533 0.963304
5.77055 2.11936 1.36865 1.563637 -0.402538 1.817213
8.23946 4.01248 2.57585 -0.911131 -0.495172 0.117586
5.95619 1.91949 4.00267 0.882950 -0.968310 0.065481
8.66189 4.55303 5.21694 1.003116 -0.953004 -0.257116
5.98544 1.81729 6.64511 0.066376 0.769473 -2.623803
8.07334 3.92372 7.93773 0.796932 -0.593834 -1.506414
5.95574 1.89771 9.26082 0.005155 -0.131540 0.137228
9.29734 8.91724 10.64359 -0.911078 -1.089206 -1.202230
5.77648 5.97975 0.97487 -0.121953 0.344247 0.434076
9.06529 8.85712 2.68994 0.084178 0.192264 0.166374
6.81653 6.73187 3.60698 -0.641840 -0.568478 2.066639
9.27619 8.92715 5.27163 0.588584 0.359054 1.053165
6.13758 5.95368 6.22715 -1.414368 0.541785 -1.740888
9.05451 8.89611 7.93559 0.954980 -1.077489 1.141029
6.50142 6.55131 8.98920 0.101080 0.791497 -1.437338
0.57428 0.97402 5.31185 1.134193 0.087621 -0.865919
2.79975 4.60782 1.27360 -1.060673 0.205249 -0.439530
4.38306 2.98761 1.29204 0.228671 -1.063203 -1.160405
2.33676 2.43725 10.61021 0.207081 0.021108 -0.018850
0.61549 0.95014 2.66469 0.101215 0.765496 -1.356774
2.70415 4.60266 4.01453 1.977786 -1.244759 -0.703892
4.45873 2.87447 3.97526 -0.407704 0.562508 -0.455842
2.35092 2.51174 2.54896 -1.062003 -0.836937 1.214220
0.56246 0.90501 10.52694 1.202536 1.827305 1.167729
2.69671 4.55823 6.51921 1.066675 0.537612 -1.045248
4.51590 2.91371 6.50639 -0.543207 0.701007 1.078131
2.37699 2.44763 5.29926 -0.749081 0.191994 -1.607143
0.58057 1.36629 7.91479 0.266318 1.085127 1.143934
2.85595 4.72271 9.36338 -1.373404 0.207754 0.217196
4.52466 3.05274 9.25155 0.776134 -0.583600 1.670814
2.44554 2.64859 7.98025 -1.086653 -1.239849 -0.381517
0.75497 5.43236 5.18076 1.660771 0.244345 -0.432555
2.62379 0.33341 1.27580 0.878070 -0.306548 -1.351621
4.92680 7.55696 1.10228 -0.389770 0.988028 0.816529
2.71996 6.87739 10.64041 0.416895 -0.195391 -0.155160
0.93410 5.60175 2.61518 0.770516 -0.203402 -0.192293
2.63717 0.28511 3.81030 0.661558 0.783832 1.579980
5.17401 7.81090 3.82270 0.803261 -0.834575 -0.177448
2.93852 6.90001 2.60433 -0.210183 -0.689204 -0.536467
0.68229 5.55111 10.67271 1.463020 -0.389285 -0.703876
2.69791 0.38060 6.49091 0.179364 0.130348 1.229987
4.97614 7.62179 6.48910 0.195932 0.069265 0.072211
2.82448 6.80741 5.12349 -0.206595 0.134232 2.447038
0.92297 5.50525 7.87986 1.759728 -0.760622 1.233877
2.55540 0.30089 9.10351 0.843884 0.682489 1.591866
5.00103 7.70175 9.22201 1.067906 -0.321168 -0.951866
2.88728 6.89740 7.81671 -0.786973 0.043784 0.786426
5.14099 0.86001 5.19004 -0.611568 -0.672695 0.717560
7.58142 4.87343 1.21125 -0.148670 -0.447786 -0.315536
9.26999 3.37854 1.31603 -0.435128 -0.123467 -0.186025
6.66780 2.61237 10.71474 -0.434300 -0.577174 -0.479090
5.45952 0.97448 2.57222 -0.301456 1.711827 -1.273702
7.72624 5.08779 3.86314 -0.546003 0.901612 -0.545191
9.17843 3.40548 3.99017 0.410368 -0.325656 -0.674264
6.80936 2.92392 2.69806 -0.137690 -0.198825 -0.677059
5.09800 0.78933 10.47333 -2.782376 1.343278 -0.092898
7.57593 4.98327 6.42397 -0.988506 0.029305 1.422048
9.20058 3.54769 6.57015 0.167300 -0.530743 1.111497
6.67116 2.62699 5.37956 0.189474 0.822848 -1.593982
5.34195 1.03682 7.88795 -0.823256 -1.060848 1.772351
7.59485 5.03541 9.10902 1.055725 -0.053577 0.777463
9.23851 3.53945 9.36762 -0.437844 -0.172265 -0.483114
6.75879 2.85935 8.00591 1.093559 0.929272 -0.970453
5.09725 5.06324 5.36472 -0.337909 0.316796 -0.596372
7.67968 8.47546 0.44874 0.546029 -1.860776 1.170978
0.83903 7.65918 1.23220 -0.639628 1.453445 1.392342
6.76713 6.57008 10.49279 1.797294 2.019878 2.032232
5.88123 5.91382 2.55218 0.578100 0.514629 0.603221
7.44506 0.64093 4.03796 -0.536058 0.896979 -0.768200
0.96140 7.78824 3.85267 0.105276 -0.922835 1.174117
7.77334 7.64461 2.73106 0.447139 0.330447 -1.308407
4.95553 5.18268 10.69489 -0.906002 -1.863769 -0.109312
7.57475 0.71833 6.52080 -2.349383 0.443554 0.755627
9.48465 7.65092 6.35084 0.759094 0.100052 0.127709
6.96063 7.04794 5.26775 0.122548 -0.947230 -1.390031
5.84611 5.79246 7.78387 -0.185614 0.401046 0.181073
7.52338 0.87497 9.16312 0.326526 -1.039579 0.555805
9.76640 7.87128 9.41604 -0.553133 0.342038 0.280061
7.62374 7.52628 8.13051 -0.683712 1.527215 1.284294
6.73640 8.86248 0.20793 0.432678 0.168551 -0.543498
1.39653 4.62020 8.08380 -0.935775 0.597274 -0.675514
7.71948 0.98718 1.58436 0.447070 -0.530453 0.824183
1.45879 8.49060 7.69445 -0.386366 -0.476909 -0.474776
4.63330 4.73312 2.75561 -1.174909 -0.850817 -0.202630
4.35923 5.00513 7.87499 0.317591 -0.269622 -0.066367
7.53843 7.89164 1.33704 0.636196 0.633228 -0.421881
8.02162 6.96815 7.48492 1.035168 -1.335890 -1.731829
-----------------------------------------------------------------------------------
total drift: 0.001810 -0.010264 -0.057231
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.7241825065 eV
energy without entropy= -740.7361270502 energy(sigma->0) = -740.72816402
d Force = 0.4065894E+00[-0.106E+02, 0.114E+02] d Energy = 0.4273420E+00-0.208E-01
d Force = 0.4040568E+02[-0.328E+02, 0.114E+03] d Ewald = 0.4251044E+02-0.210E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 352288 2
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 3664 -------------------------------------------
RANDOM_SEED = 569612804 352930 2
--------------------------------------- Ionic step 3665 -------------------------------------------
RANDOM_SEED = 569612804 353572 2
--------------------------------------- Ionic step 3666 -------------------------------------------
RANDOM_SEED = 569612804 354214 2
--------------------------------------- Ionic step 3667 -------------------------------------------
RANDOM_SEED = 569612804 354856 2
--------------------------------------- Ionic step 3668 -------------------------------------------
RANDOM_SEED = 569612804 355498 2
--------------------------------------- Ionic step 3669 -------------------------------------------
RANDOM_SEED = 569612804 356140 2
--------------------------------------- Ionic step 3670 -------------------------------------------
RANDOM_SEED = 569612804 356782 2
--------------------------------------- Ionic step 3671 -------------------------------------------
RANDOM_SEED = 569612804 357424 2
--------------------------------------- Ionic step 3672 -------------------------------------------
RANDOM_SEED = 569612804 358066 2
--------------------------------------- Ionic step 3673 -------------------------------------------
--------------------------------------------
Iteration 3673( 1) number of electron 519.9999985 magnetization
--------------------------------------------
Iteration 3673( 2) number of electron 519.9999985 magnetization
--------------------------------------------
Iteration 3673( 3) number of electron 519.9999985 magnetization
--------------------------------------------
Iteration 3673( 4) number of electron 520.0000262 magnetization
--------------------------------------------
Iteration 3673( 5) number of electron 520.0000262 magnetization
--------------------------------------------
Iteration 3673( 6) number of electron 520.0000262 magnetization
--------------------------------------------
Iteration 3673( 7) number of electron 520.0000261 magnetization
--------------------------------------------
Iteration 3673( 8) number of electron 520.0000262 magnetization
--------------------------------------------
Iteration 3673( 9) number of electron 520.0000262 magnetization
--------------------------------------------
Iteration 3673( 10) number of electron 520.0000261 magnetization
--------------------------------------------
Iteration 3673( 11) number of electron 520.0000262 magnetization
--------------------------------------------
Iteration 3673( 12) number of electron 520.0000262 magnetization
--------------------------------------------
Iteration 3673( 13) number of electron 520.0000262 magnetization
--------------------------------------------
Iteration 3673( 14) number of electron 520.0000262 magnetization
--------------------------------------------
Iteration 3673( 15) number of electron 520.0000262 magnetization
--------------------------------------------
Iteration 3673( 16) number of electron 520.0000262 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -21.2772809 9.4199358 -6.6881152 -1.5270137 -4.8387774 -2.5965812
in kB -39.7644495 17.6046256 -12.4992107 -2.8537885 -9.0430408 -4.8526699
external PRESSURE = -11.5530116 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.25 kB
total pressure = -5.30 kB
Total+kin. -33.569 24.845 -7.180 -1.803 -9.055 -4.462
energy-cutoff : 400.00
volume of cell : 857.30
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.68516 3.98334 10.61423 -0.212616 -0.189936 1.018136
1.35605 1.77917 1.24893 2.105108 0.285201 1.539032
3.59094 3.80059 2.67151 -0.681616 -0.366826 -1.196133
1.44874 1.71269 3.97229 0.417014 0.366290 -1.356889
3.83818 3.92005 5.28438 0.656329 -0.139332 -0.396764
1.54825 1.79555 6.67467 -0.824559 -0.357602 -1.529415
3.69484 3.72651 7.92188 -0.473770 -0.322690 0.233931
1.47942 1.75068 9.23236 0.228962 1.264277 1.251203
4.47789 8.67136 10.61997 -0.052130 1.078141 -0.382119
1.75603 6.15892 1.22950 0.850758 -0.985057 0.877807
4.01158 8.13670 2.62910 -0.326615 0.071297 0.083534
1.87037 6.19520 3.89772 0.297392 -1.734440 -0.739456
4.57489 8.64242 5.26077 0.454009 0.722012 -0.506440
1.88823 6.15643 6.42955 0.182311 -0.581792 0.532143
4.04923 8.13263 7.84715 -0.408469 0.023226 1.778639
1.92331 6.28204 9.29815 0.137992 -1.176898 0.036692
8.61873 4.61337 10.63884 1.395340 -0.467629 -0.311490
5.82890 2.16292 1.40064 -1.555019 0.768279 -0.279080
8.18060 3.99883 2.61542 -0.830969 -0.136893 0.246585
5.98014 1.82212 3.95403 -1.007540 0.402472 -0.181312
8.68839 4.46407 5.23050 0.589606 0.972266 -0.090170
5.97059 1.70915 6.54116 -1.110903 1.021067 0.492087
8.06966 3.94440 7.91369 -1.206938 -1.929145 0.283710
5.92611 1.89197 9.25504 -1.517812 -1.540167 -1.292050
9.31145 8.95298 10.63601 -0.145594 -0.593609 0.765591
5.74163 6.00715 0.99258 0.467674 -1.059658 -0.164500
9.06514 8.77095 2.73385 -0.204892 1.487972 0.714684
6.77707 6.72501 3.69214 0.186467 -0.145092 -3.485899
9.27582 8.93379 5.37888 -1.398350 0.832084 -0.340646
6.11253 5.98820 6.20651 -0.983327 -0.704027 -1.158140
9.07324 8.79949 8.01596 -0.961087 0.508864 -0.013553
6.53518 6.56155 8.96281 0.429587 0.523711 3.438576
0.54800 0.98898 5.31164 -0.203517 -0.944162 0.073237
2.76987 4.65500 1.25756 -1.369844 -0.207628 -0.262065
4.34415 2.98052 1.22115 0.661057 -1.226189 0.902832
2.34846 2.45640 10.60257 -0.233957 0.927276 -0.334039
0.62798 1.01275 2.60087 -0.883698 -1.824993 0.757061
2.85299 4.56490 4.02056 -1.123325 1.501558 -0.322661
4.49481 2.98722 3.91779 0.171862 -1.340256 1.747818
2.26281 2.53378 2.65363 0.720349 -0.040637 -0.640077
0.71018 0.94908 10.60120 -2.748635 -0.432405 -0.038404
2.67800 4.49879 6.49149 1.175516 0.640224 1.010164
4.48809 2.87528 6.60614 -0.377624 0.458398 -0.759733
2.29949 2.38315 5.26169 0.433824 0.676059 0.819472
0.49314 1.34771 7.92520 0.981473 0.081851 1.011300
2.76086 4.71735 9.32622 -0.142937 -0.433958 0.024498
4.51904 3.04971 9.39871 -0.448917 -0.441235 -2.172946
2.43768 2.51116 7.97404 0.018402 0.073065 0.182453
0.86276 5.41495 5.21944 -1.017912 -1.110377 -0.798732
2.71646 0.36836 1.26506 0.352126 -0.895327 -0.072132
4.95281 7.53953 1.16509 -0.557646 0.201392 0.521956
2.73371 6.90928 10.60944 0.261250 0.011367 0.213014
0.87398 5.60743 2.57541 1.126211 -0.041133 0.603803
2.64922 0.23234 3.94561 -0.344497 0.434722 -0.927225
5.17917 7.71633 3.87299 -0.159424 -0.045206 -0.749278
2.89213 6.84623 2.57764 0.610305 0.897442 0.399995
0.75173 5.56171 10.66611 -0.264951 -0.572184 -0.527739
2.64113 0.31175 6.58852 0.153957 0.926259 -0.413549
5.02765 7.65310 6.53793 0.762177 -1.348035 -0.336922
2.85425 6.77320 5.21011 -1.194512 0.244294 0.170646
0.93777 5.60532 7.89607 0.157149 -0.846338 0.028178
2.52756 0.22050 9.23025 1.234214 0.104586 -0.884158
5.09927 7.67135 9.18963 -0.054130 -0.485517 -0.656697
2.86576 6.85238 7.80190 0.178150 0.671321 1.251668
5.13450 0.74712 5.12871 -0.680410 0.490037 1.317427
7.54416 4.82875 1.24376 0.048582 -0.414052 -0.752719
9.16289 3.31417 1.38568 0.208385 0.566598 -1.618720
6.52603 2.59978 10.62577 2.457864 0.475098 1.356430
5.39381 1.07143 2.55089 -0.637882 -0.904552 -0.725448
7.77486 5.13566 3.84928 0.408950 -0.961998 0.818874
9.22466 3.39666 3.99065 -1.078482 -0.024797 0.157535
6.70501 2.93842 2.71969 1.900828 0.913436 -1.027090
5.04595 0.81858 10.51004 -0.904866 -1.135877 -0.213368
7.54985 4.93482 6.46647 0.507724 -0.048565 -0.053990
9.19979 3.50637 6.69972 0.871620 0.549243 -1.344184
6.58299 2.62862 5.25585 0.654691 0.207416 0.823393
5.33171 0.87358 7.89025 -0.170299 1.591880 0.928320
7.71813 5.04148 9.18209 -1.450349 0.768022 -0.873384
9.27168 3.55483 9.35987 -0.340035 -0.766660 0.134666
6.70631 2.81289 7.85196 1.657905 1.238559 1.814407
5.07364 5.13468 5.32349 -0.110985 -0.081296 0.314650
7.77413 8.36205 0.53591 -0.763319 1.819281 0.177886
0.90402 7.77129 1.32044 -0.708771 0.768394 -0.233254
6.88821 6.64757 10.59592 -1.525137 -0.524170 -2.122021
6.01119 5.90829 2.57349 -1.079037 0.046070 -1.044272
7.38734 0.64888 4.03118 1.593598 -0.861180 0.769222
0.94144 7.71406 3.95695 -0.735928 1.031088 0.446900
7.80028 7.58773 2.71500 -0.189175 0.300571 0.750314
4.90040 5.12405 10.76113 1.378269 1.154872 -0.268606
7.39322 0.71899 6.62099 1.770756 -1.509057 -0.911445
9.43907 7.64274 6.41068 0.392196 0.002138 -0.829777
7.03573 6.91019 5.20624 0.181694 1.107886 3.262728
5.87790 5.77186 7.75664 -0.054092 0.483726 1.466549
7.53895 0.74563 9.25215 -0.263571 1.067777 -0.821936
9.77331 7.91611 9.40275 0.683948 -1.035478 1.032820
7.69876 7.46096 8.09820 -1.095031 1.359941 1.186070
6.80958 8.81714 0.34667 0.839065 0.241622 -0.808684
1.08293 4.62191 7.86030 0.186697 0.291092 0.340725
7.53795 1.10132 1.93103 0.905307 -1.227089 -0.818369
1.41826 8.40913 7.64129 0.549118 0.304147 -0.469956
4.62212 4.73508 2.64215 0.218786 0.626424 -0.405899
4.43378 4.87977 7.93565 0.400409 0.481682 -0.142210
7.60499 7.92549 1.48479 0.357783 -0.561025 0.005696
8.16066 6.79020 7.62003 1.235057 -1.341596 -1.320355
-----------------------------------------------------------------------------------
total drift: -0.009298 0.000207 -0.011044
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.8625435787 eV
energy without entropy= -740.8877857176 energy(sigma->0) = -740.87095762
d Force = 0.1083890E+00[-0.102E+02, 0.104E+02] d Energy = 0.1383611E+00-0.300E-01
d Force =-0.2587289E+02[-0.950E+02, 0.432E+02] d Ewald =-0.2343931E+02-0.243E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 358708 2
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 3674 -------------------------------------------
RANDOM_SEED = 569612804 359350 2
--------------------------------------- Ionic step 3675 -------------------------------------------
RANDOM_SEED = 569612804 359992 2
--------------------------------------- Ionic step 3676 -------------------------------------------
RANDOM_SEED = 569612804 360634 2
--------------------------------------- Ionic step 3677 -------------------------------------------
RANDOM_SEED = 569612804 361276 2
--------------------------------------- Ionic step 3678 -------------------------------------------
RANDOM_SEED = 569612804 361918 2
--------------------------------------- Ionic step 3679 -------------------------------------------
RANDOM_SEED = 569612804 362560 2
--------------------------------------- Ionic step 3680 -------------------------------------------
RANDOM_SEED = 569612804 363202 2
--------------------------------------- Ionic step 3681 -------------------------------------------
RANDOM_SEED = 569612804 363844 2
--------------------------------------- Ionic step 3682 -------------------------------------------
RANDOM_SEED = 569612804 364486 2
--------------------------------------- Ionic step 3683 -------------------------------------------
--------------------------------------------
Iteration 3683( 1) number of electron 520.0000262 magnetization
--------------------------------------------
Iteration 3683( 2) number of electron 520.0000262 magnetization
--------------------------------------------
Iteration 3683( 3) number of electron 520.0000262 magnetization
--------------------------------------------
Iteration 3683( 4) number of electron 519.9999749 magnetization
--------------------------------------------
Iteration 3683( 5) number of electron 519.9999751 magnetization
--------------------------------------------
Iteration 3683( 6) number of electron 519.9999752 magnetization
--------------------------------------------
Iteration 3683( 7) number of electron 519.9999751 magnetization
--------------------------------------------
Iteration 3683( 8) number of electron 519.9999751 magnetization
--------------------------------------------
Iteration 3683( 9) number of electron 519.9999751 magnetization
--------------------------------------------
Iteration 3683( 10) number of electron 519.9999751 magnetization
--------------------------------------------
Iteration 3683( 11) number of electron 519.9999751 magnetization
--------------------------------------------
Iteration 3683( 12) number of electron 519.9999751 magnetization
--------------------------------------------
Iteration 3683( 13) number of electron 519.9999751 magnetization
--------------------------------------------
Iteration 3683( 14) number of electron 519.9999751 magnetization
--------------------------------------------
Iteration 3683( 15) number of electron 519.9999751 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -8.7282142 12.1519395 -14.7590022 11.9110547 -9.7263846 3.7532273
in kB -16.3203324 22.7221383 -27.5969190 22.2717232 -18.1867476 7.0179209
external PRESSURE = -7.0650377 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.12 kB
total pressure = 0.05 kB
Total+kin. -8.967 29.294 -20.163 20.812 -18.643 7.491
energy-cutoff : 400.00
volume of cell : 856.85
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.66012 3.88721 10.64941 0.962360 0.634414 -1.128941
1.49412 1.82303 1.29199 -1.009445 -0.816319 -0.575420
3.59772 3.81237 2.68027 -1.154813 -0.982743 -0.564730
1.48675 1.69504 3.94707 0.200044 -0.058822 0.544181
3.93255 3.87750 5.35587 -1.432527 0.790837 -1.149986
1.45086 1.77167 6.62136 0.321115 -0.030697 1.449070
3.62945 3.76826 7.93667 -0.497187 -1.090658 0.567603
1.45360 1.78592 9.28663 -0.335539 0.393798 -1.710869
4.59029 8.59117 10.64953 -0.734483 1.743438 -1.471286
1.81343 6.14546 1.31326 -0.397426 0.156462 -1.304995
4.04981 8.10104 2.59371 -0.527070 1.579968 1.670150
1.85732 6.16999 3.94494 -0.287677 -0.772890 -0.291586
4.53506 8.60796 5.33609 0.167410 0.269607 0.202916
1.87100 6.09896 6.53711 -0.666170 -0.547121 -0.416947
4.02375 8.07871 7.93179 0.670673 0.632215 1.019066
1.94448 6.23215 9.31598 -0.700283 -0.106867 1.614834
8.62137 4.62653 10.68037 0.668318 -1.742278 -3.123440
5.84634 2.22180 1.39638 -0.579099 -0.594820 -2.210966
8.05525 3.91792 2.59527 2.408245 2.027766 -0.965584
5.91510 1.74079 3.96342 -0.597848 0.699649 -0.015519
8.71708 4.42985 5.19798 -0.249045 0.870368 0.969318
5.87462 1.74840 6.51828 0.055412 0.761802 1.662756
8.02016 3.81745 7.87565 1.496222 1.716542 0.922711
5.80880 1.82480 9.21247 1.383645 0.813780 2.645311
9.31372 8.94762 10.68367 0.406931 -1.068584 -1.032143
5.74799 5.97074 0.96947 1.402914 -0.529156 -0.262448
9.07220 8.81877 2.87733 1.373328 0.082203 -2.278958
6.78565 6.72695 3.68636 -0.838444 -1.710523 1.241309
9.18222 8.96376 5.45382 -0.127499 -1.090116 0.775653
6.11085 5.92096 6.25669 0.064309 0.526043 0.615448
9.01489 8.77966 8.01556 1.969908 0.202010 1.061042
6.65190 6.55296 9.00583 -0.378742 -0.436112 1.723113
0.56054 0.90826 5.34504 0.456615 0.980472 -0.398016
2.64751 4.49369 1.20365 0.507185 1.481043 1.238865
4.29491 2.81644 1.21377 0.514318 0.743487 0.165049
2.37385 2.54665 10.54332 -1.040318 -1.022630 1.059735
0.60902 0.96003 2.64566 1.859877 1.138716 0.030149
2.83172 4.62153 3.96778 1.205132 -0.046813 0.655676
4.55682 2.92158 4.06878 -1.736287 0.637501 -2.127957
2.27721 2.61475 2.63785 -0.224899 -1.743518 0.354778
0.60591 1.02279 10.64780 0.469816 0.556800 -0.460447
2.80920 4.57386 6.59278 -0.795515 -0.002811 -0.918041
4.47473 2.90524 6.61661 0.504355 -0.188403 0.184375
2.38709 2.32945 5.31470 -1.239050 0.863180 -1.432832
0.47564 1.25571 7.95540 1.596441 1.235919 0.414091
2.72410 4.60189 9.31154 -0.147682 0.911656 0.304200
4.52118 3.05970 9.26225 0.273832 -0.978936 1.559317
2.46904 2.42339 7.95189 -0.975487 0.502797 0.116016
0.86113 5.30880 5.16271 0.493484 1.261373 1.113597
2.76954 0.36709 1.20372 -0.214754 -0.178803 0.554754
4.97390 7.49941 1.28762 -0.309821 0.919567 -1.903439
2.73702 6.87866 10.67972 0.719166 -0.777454 -0.269249
0.90312 5.61501 2.61055 0.967283 0.194273 0.344023
2.60482 0.22869 3.90631 1.024371 0.107177 -0.349050
5.16853 7.70158 3.93087 0.048855 0.059755 -0.836959
2.89082 6.93550 2.57323 -0.431014 -1.253465 1.082147
0.78395 5.48532 10.62587 0.105327 0.681818 0.402951
2.72944 0.30309 6.56533 -0.241868 -0.333625 0.110492
5.09592 7.57350 6.62780 -0.807031 -0.387206 -0.862251
2.74813 6.75465 5.29170 0.039832 0.584760 -0.066154
0.85366 5.57657 7.94041 1.424215 -0.887773 0.324159
2.70157 0.24247 9.20725 -0.508697 -0.227152 -0.096302
5.16952 7.59424 9.23161 -0.777816 -0.005033 -0.632038
2.85921 6.80659 7.91906 0.444121 0.353792 0.216867
5.05086 0.82239 5.23192 -0.467123 -1.138098 -0.344810
7.45553 4.76198 1.16088 -0.373065 0.516222 0.923093
9.14242 3.35908 1.20676 0.842656 -0.359484 1.606792
6.70571 2.48348 10.66880 -0.839621 0.167475 0.316473
5.34920 1.07698 2.47370 0.850693 -0.509396 1.422739
7.79297 5.08956 3.85520 -1.314460 0.529198 -0.445675
9.15548 3.38363 3.96816 0.388187 -2.115364 -0.706613
6.74418 2.98373 2.62552 -1.256005 -1.783236 0.695191
5.04259 0.80063 10.47007 -0.812029 -0.717115 -0.276429
7.59868 4.87592 6.43014 -0.447934 -0.269940 -0.102339
9.32213 3.55022 6.67283 -0.226721 -1.134250 -1.124654
6.54713 2.60416 5.23083 1.349054 0.195150 0.750104
5.34840 0.94414 7.93319 -1.075559 0.049316 -1.669136
7.64457 5.05256 9.13469 1.211319 -0.223784 1.339545
9.19268 3.50340 9.21543 0.477010 0.147124 1.572962
6.70403 2.93016 7.90696 -0.962623 -2.234721 0.099810
5.04858 5.11298 5.36462 0.685252 0.473616 -0.129567
7.80938 8.42018 0.60177 0.985482 -0.937726 2.234384
0.89148 7.79376 1.34156 -0.258760 -0.304800 0.867866
6.83133 6.67083 10.61015 0.402392 0.597537 -0.750692
5.96713 5.91788 2.51716 0.775664 0.157899 2.938672
7.42487 0.65465 4.04655 -1.216627 0.660975 0.542773
0.89121 7.73812 4.07073 -0.131599 -0.295466 -0.128291
7.78310 7.61237 2.78124 0.370007 0.565464 -0.175292
4.95562 5.10444 10.78123 -2.110763 -1.904616 -0.880344
7.32110 0.68238 6.59982 0.821701 0.157440 -1.062665
9.37897 7.69019 6.50200 0.225960 -2.448246 -2.512947
7.07778 6.95069 5.33762 -0.947847 -0.341561 -1.729504
5.97829 5.70322 7.85864 -0.963964 0.660695 -1.827749
7.51327 0.72822 9.21572 0.180963 0.212282 -0.557447
0.86075 7.62498 9.36253 -0.714100 0.280597 2.032386
7.75211 7.49455 8.13289 -0.827853 -0.710438 0.506964
6.93257 8.67728 0.34291 -1.488599 1.227310 -1.259451
0.97252 4.60248 8.20484 -0.195030 0.416829 -0.408834
7.82243 1.06279 1.92745 -1.121255 -0.336724 -0.955092
1.43218 8.33070 7.58032 -0.027407 0.982312 0.265978
4.69457 4.63192 2.47963 0.414822 0.556803 0.090124
4.42627 4.85792 7.98771 1.076081 1.154828 -0.108352
7.64949 7.80950 1.65224 0.290146 0.397887 -0.850131
8.19518 6.79668 7.58761 0.190402 0.153201 -0.295594
-----------------------------------------------------------------------------------
total drift: 0.000369 -0.001144 -0.036583
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.1938921344 eV
energy without entropy= -740.2057474709 energy(sigma->0) = -740.19784391
d Force =-0.6794459E+00[-0.112E+02, 0.982E+01] d Energy =-0.6686514E+00-0.108E-01
d Force = 0.2064319E+02[-0.783E+02, 0.120E+03] d Ewald = 0.2900741E+02-0.836E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 365128 2
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 3684 -------------------------------------------
RANDOM_SEED = 569612804 365770 2
--------------------------------------- Ionic step 3685 -------------------------------------------
RANDOM_SEED = 569612804 366412 2
--------------------------------------- Ionic step 3686 -------------------------------------------
RANDOM_SEED = 569612804 367054 2
--------------------------------------- Ionic step 3687 -------------------------------------------
RANDOM_SEED = 569612804 367696 2
--------------------------------------- Ionic step 3688 -------------------------------------------
RANDOM_SEED = 569612804 368338 2
--------------------------------------- Ionic step 3689 -------------------------------------------
RANDOM_SEED = 569612804 368980 2
--------------------------------------- Ionic step 3690 -------------------------------------------
RANDOM_SEED = 569612804 369622 2
--------------------------------------- Ionic step 3691 -------------------------------------------
RANDOM_SEED = 569612804 370264 2
--------------------------------------- Ionic step 3692 -------------------------------------------
RANDOM_SEED = 569612804 370906 2
--------------------------------------- Ionic step 3693 -------------------------------------------
--------------------------------------------
Iteration 3693( 1) number of electron 519.9999751 magnetization
--------------------------------------------
Iteration 3693( 2) number of electron 519.9999751 magnetization
--------------------------------------------
Iteration 3693( 3) number of electron 519.9999751 magnetization
--------------------------------------------
Iteration 3693( 4) number of electron 519.9999922 magnetization
--------------------------------------------
Iteration 3693( 5) number of electron 519.9999922 magnetization
--------------------------------------------
Iteration 3693( 6) number of electron 519.9999922 magnetization
--------------------------------------------
Iteration 3693( 7) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 3693( 8) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 3693( 9) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 3693( 10) number of electron 519.9999922 magnetization
--------------------------------------------
Iteration 3693( 11) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 3693( 12) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 3693( 13) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 3693( 14) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 3693( 15) number of electron 519.9999923 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -10.3072516 26.7254920 1.8948358 2.2784468 -9.3228009 4.6644680
in kB -19.2697379 49.9641656 3.5424563 4.2596295 -17.4292758 8.7203727
external PRESSURE = 11.4122947 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.05 kB
total pressure = 18.47 kB
Total+kin. -12.401 57.871 9.932 3.504 -18.192 8.977
energy-cutoff : 400.00
volume of cell : 856.99
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.73024 3.85813 10.64880 -0.625271 0.553297 -0.072016
1.51473 1.78640 1.27761 -1.101044 -0.849252 1.904348
3.56008 3.87670 2.70157 -1.995984 -3.344986 -0.946507
1.54978 1.69526 4.00002 -2.139594 -1.383771 -2.058574
3.91775 3.97491 5.32329 -0.694917 -1.988298 -1.534430
1.51984 1.83014 6.64184 -1.139354 -2.410340 0.473637
3.60305 3.84582 7.96702 2.140984 -0.210168 0.388532
1.41215 1.87652 9.23949 0.285924 -0.798011 1.006419
4.51089 8.56791 10.56857 -0.261065 1.013505 0.548255
1.78568 6.17103 1.32295 1.375453 -0.134324 0.383795
3.99913 8.16565 2.63181 1.047643 -0.585974 0.249105
1.87951 6.17828 4.00275 -0.239060 0.693644 -1.109725
4.55721 8.60327 5.37400 -1.344938 -1.075647 -0.703887
1.91680 6.04457 6.53413 -0.631390 3.291821 -0.071299
4.05263 8.17682 8.01666 -1.377550 -0.978449 -2.547583
1.90536 6.20907 9.43429 0.614936 0.327165 -1.615670
8.64773 4.49330 10.58688 0.243959 0.392697 1.599822
5.85655 2.21806 1.30774 -1.076028 -1.012536 3.486337
8.06108 3.95825 2.54028 0.607440 -0.641598 1.523206
5.89356 1.72947 4.00841 0.322604 0.638389 -1.610185
8.71491 4.43294 5.22302 0.745504 -0.957656 -2.136494
5.81869 1.80370 6.56070 1.209245 1.315285 -0.866436
8.06388 3.89100 7.89170 -0.685054 -1.648985 0.359486
5.84047 1.78573 9.29858 0.642639 0.350326 -2.014013
9.38950 8.88435 10.68282 -0.495814 0.389031 0.045076
5.79335 5.95957 0.90443 0.591160 0.104745 2.752831
9.10692 8.82192 2.82053 -0.072030 -0.223143 1.982110
6.79953 6.69863 3.69409 0.408705 1.077894 -1.533037
9.19312 8.91621 5.50601 1.039279 -0.956934 -1.132173
6.14335 5.88072 6.20703 -0.995517 0.854842 1.483372
8.97367 8.84056 8.04346 3.995157 -2.127161 -1.913921
6.65693 6.51798 8.98652 -0.095369 0.650709 1.269525
0.59369 0.89515 5.35252 0.452175 0.445736 0.231522
2.73922 4.58771 1.29784 0.165238 -0.092448 -0.739999
4.31178 2.81938 1.17821 0.896458 0.016574 0.792177
2.31108 2.50281 10.61345 0.767098 1.306209 -0.988358
0.67919 0.98442 2.62482 -0.157568 -0.546493 -0.651407
2.93791 4.62343 4.05442 -1.420304 1.561736 0.547577
4.44331 2.90073 3.99319 0.471549 -0.207667 0.716313
2.30289 2.55565 2.68403 0.519841 0.204481 -0.805781
0.63236 1.05950 10.57289 -1.272742 -1.288051 0.771756
2.79611 4.57927 6.52333 -0.365874 -0.107751 1.156236
4.45070 2.98916 6.63393 0.436210 -0.084598 -0.336112
2.29523 2.39823 5.27176 0.926463 1.348759 0.637899
0.53681 1.25434 7.99571 0.507887 1.156936 -0.987128
2.74572 4.61512 9.31414 -0.566767 -0.060621 1.518308
4.57947 2.95317 9.35602 -1.664570 1.375326 -0.311224
2.41914 2.48572 8.01747 0.992211 1.914015 -1.023333
0.83093 5.35698 5.22593 0.651527 -0.561998 0.151567
2.80550 0.40112 1.22395 -0.913685 -0.075825 -0.516062
5.02151 7.57038 1.16672 -0.707587 -0.763776 -0.194368
2.80885 6.87741 10.65692 -0.093799 -0.674779 1.261714
1.03683 5.61295 2.68975 -1.190736 -0.928655 -0.292389
2.63178 0.19856 3.84169 -0.017277 1.561957 1.545754
5.16912 7.75283 3.87056 0.499867 -0.241093 0.535342
2.92810 6.87471 2.57151 0.370778 0.558130 0.757963
0.77062 5.49308 10.73532 -0.003219 -0.411167 -0.899617
2.71183 0.35653 6.60212 -0.214505 0.672893 -0.255383
4.94823 7.54348 6.65498 0.558486 0.289935 -1.699147
2.75008 6.85131 5.26784 -0.226618 -0.997171 1.109520
0.90400 5.56032 7.96035 0.227994 2.362513 0.113318
2.66589 0.28219 9.14612 -0.156629 0.060545 1.061642
5.06873 7.56725 9.19403 1.157584 -0.019679 1.029616
2.88715 6.82388 7.91971 -0.881435 0.045832 0.989342
4.96386 0.80779 5.25777 1.498082 0.846580 -0.307469
7.45769 4.76004 1.17769 -0.108870 0.909224 -1.934363
9.17121 3.38501 1.29225 0.720961 -0.406372 -0.629205
6.77888 2.42053 10.66681 -0.333094 0.108454 -0.869129
5.55468 1.04907 2.50555 -1.631763 -0.558445 -0.946603
7.77134 5.13179 3.84931 0.003753 -0.760625 0.191813
9.10217 3.26896 3.92628 -0.447769 1.275617 1.126422
6.70328 2.93736 2.62249 1.242770 1.068092 -0.040948
4.98286 0.78823 10.39489 0.435233 -0.776939 0.068984
7.57566 4.77837 6.45213 -0.646384 0.873573 -0.219487
9.35638 3.49046 6.65377 -1.079929 0.497673 -0.016460
6.60792 2.54803 5.25211 -0.722058 0.959004 1.461034
5.28457 0.98550 7.82264 -0.681386 -0.614502 3.033529
7.63870 4.99820 9.20386 0.594775 -0.229171 -0.568327
9.22672 3.49260 9.24470 -0.057943 0.616650 1.200053
6.73291 2.87942 7.96979 0.723457 -0.617416 -0.191637
5.02100 5.14849 5.36645 1.489998 0.600783 -0.267156
7.76866 8.46768 0.52568 0.399059 0.400381 0.135887
0.85252 7.75868 1.39852 0.614376 -0.235050 -0.991606
6.87373 6.69911 10.53621 -0.338968 -0.199885 0.719023
5.95212 5.96821 2.55735 -0.673008 -1.044811 -1.808845
7.48326 0.69597 4.10147 -1.190523 0.124530 -0.846621
0.84783 7.71286 4.05938 0.786139 -0.277400 0.072332
7.78607 7.65811 2.80898 -0.288626 -0.364274 -0.182440
4.93368 5.03857 10.75591 0.630797 0.536124 -0.069661
7.33920 0.62316 6.56365 -0.015150 0.371179 0.189135
9.41616 7.54622 6.48401 -0.126898 -0.374275 -1.661445
6.99055 6.92551 5.30743 0.126529 0.045030 0.073002
5.93235 5.83334 7.80452 0.436294 -1.249406 -1.727004
7.51904 0.64278 9.14266 -1.337507 2.455307 2.608624
0.87399 7.57992 9.48017 -0.485770 -0.092256 0.525338
7.79905 7.43662 8.19619 -1.007636 0.690689 0.952534
6.90205 8.87994 0.20441 -0.345979 0.018108 -0.275584
1.03737 4.65358 8.01577 0.551284 -3.682947 0.444370
7.61472 0.84071 1.80945 0.247852 1.024636 -0.599431
1.44222 8.31850 7.63079 -1.676832 0.784759 0.399738
4.67937 4.56619 2.67740 2.569112 1.881645 -0.812518
4.49240 5.00919 8.11386 -0.792007 -1.449919 -0.460696
7.58580 8.05381 1.43339 0.088303 -0.621613 0.989504
8.20768 6.92007 7.49670 0.785435 -0.667524 -1.550466
-----------------------------------------------------------------------------------
total drift: 0.004819 0.011132 0.031390
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.5633247809 eV
energy without entropy= -740.5752078501 energy(sigma->0) = -740.56728580
d Force = 0.3174196E+00[-0.997E+01, 0.106E+02] d Energy = 0.3694326E+00-0.520E-01
d Force =-0.7326336E+02[-0.140E+03,-0.609E+01] d Ewald =-0.7500180E+02 0.174E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 371548 2
maximum distance moved by ions : 0.96E-02
--------------------------------------- Ionic step 3694 -------------------------------------------
RANDOM_SEED = 569612804 372190 2
--------------------------------------- Ionic step 3695 -------------------------------------------
RANDOM_SEED = 569612804 372832 2
--------------------------------------- Ionic step 3696 -------------------------------------------
RANDOM_SEED = 569612804 373474 2
--------------------------------------- Ionic step 3697 -------------------------------------------
RANDOM_SEED = 569612804 374116 2
--------------------------------------- Ionic step 3698 -------------------------------------------
RANDOM_SEED = 569612804 374758 2
--------------------------------------- Ionic step 3699 -------------------------------------------
RANDOM_SEED = 569612804 375400 2
--------------------------------------- Ionic step 3700 -------------------------------------------
RANDOM_SEED = 569612804 376042 2
--------------------------------------- Ionic step 3701 -------------------------------------------
RANDOM_SEED = 569612804 376684 2
--------------------------------------- Ionic step 3702 -------------------------------------------
RANDOM_SEED = 569612804 377326 2
--------------------------------------- Ionic step 3703 -------------------------------------------
--------------------------------------------
Iteration 3703( 1) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 3703( 2) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 3703( 3) number of electron 519.9999923 magnetization
--------------------------------------------
Iteration 3703( 4) number of electron 519.9999554 magnetization
--------------------------------------------
Iteration 3703( 5) number of electron 519.9999554 magnetization
--------------------------------------------
Iteration 3703( 6) number of electron 519.9999555 magnetization
--------------------------------------------
Iteration 3703( 7) number of electron 519.9999555 magnetization
--------------------------------------------
Iteration 3703( 8) number of electron 519.9999555 magnetization
--------------------------------------------
Iteration 3703( 9) number of electron 519.9999555 magnetization
--------------------------------------------
Iteration 3703( 10) number of electron 519.9999555 magnetization
--------------------------------------------
Iteration 3703( 11) number of electron 519.9999555 magnetization
--------------------------------------------
Iteration 3703( 12) number of electron 519.9999555 magnetization
--------------------------------------------
Iteration 3703( 13) number of electron 519.9999555 magnetization
--------------------------------------------
Iteration 3703( 14) number of electron 519.9999555 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -23.2269253 14.0641953 2.7976585 1.4802360 -9.8516754 1.2739818
in kB -43.4122271 26.2866493 5.2289566 2.7666313 -18.4132494 2.3811326
external PRESSURE = -3.9655404 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.82 kB
total pressure = 3.85 kB
Total+kin. -33.876 32.270 13.156 2.629 -17.983 2.636
energy-cutoff : 400.00
volume of cell : 857.22
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79154 3.91291 10.62512 -1.840512 0.904967 0.182011
1.53453 1.74624 1.31097 0.054486 1.011621 -0.759206
3.64153 3.84916 2.60864 -2.111970 -0.820360 0.949379
1.58139 1.56402 3.92200 -0.282925 2.524870 0.232388
3.85681 4.03553 5.24765 0.627235 -0.178490 0.498237
1.52567 1.85807 6.60744 0.636543 0.206507 0.709522
3.64827 3.91140 7.95840 0.155318 -0.592270 0.473606
1.43504 1.87871 9.31287 1.150165 0.691125 -1.785938
4.50682 8.64521 10.53655 -0.150709 -0.200385 0.534451
1.83007 6.17455 1.35137 0.327363 -0.639893 -0.598322
4.02128 8.16565 2.62068 1.463271 -1.007723 -0.117118
1.86517 6.18606 3.96556 0.955007 -0.320447 0.132728
4.54278 8.53014 5.33824 0.786669 1.436096 -0.605370
1.86196 6.18056 6.51305 -0.738595 -0.964697 1.018489
3.96357 8.18557 7.91966 -0.609342 -0.664390 0.882453
1.91964 6.20062 9.41164 -0.010019 -0.294436 0.560719
8.67768 4.45582 10.66282 0.295639 1.110671 -1.356312
5.83700 2.19725 1.40570 1.465783 1.868372 -1.076974
8.09218 4.06471 2.58742 0.004245 -0.928560 0.103816
5.94249 1.75987 3.99494 -0.078178 0.720074 -0.266256
8.72685 4.43780 5.19390 -0.644966 1.681098 1.021356
5.80433 1.85696 6.55857 -0.428006 -0.912791 1.418775
8.03490 3.85690 7.88785 0.287685 0.876683 0.407027
5.88789 1.79485 9.25563 -0.260124 1.320257 0.918990
9.37369 8.95702 10.67026 -0.045051 -0.726917 2.006223
5.90264 5.94445 0.93302 -0.790613 -0.620438 0.288369
9.09224 8.84044 2.82515 0.725887 -0.849855 1.066266
6.76896 6.71133 3.65546 0.188699 0.461229 1.641167
9.32038 8.93184 5.46759 -2.433175 -0.874559 -0.907239
6.13422 5.96591 6.24116 -0.130490 0.294399 -1.258251
9.05163 8.89328 8.09797 -1.011392 0.314782 0.146504
6.68393 6.57245 9.00719 -0.040037 -1.168637 -4.355771
0.67729 0.85339 5.26996 0.222519 1.459645 0.291144
2.73847 4.58774 1.22784 0.198730 -0.051836 0.975124
4.39071 2.96497 1.29257 0.252147 -1.321128 -0.772564
2.36080 2.61809 10.60007 -1.014172 -1.851777 1.066781
0.67325 0.96239 2.56490 0.667108 0.490488 1.749240
2.92547 4.74638 4.00883 -0.144533 -1.327788 -0.464122
4.50627 2.93766 3.97745 -0.209277 0.374604 -0.104850
2.44063 2.52304 2.64855 -2.179248 -1.115668 -0.294965
0.58637 1.07856 10.65653 0.085585 0.229042 -0.785350
2.69478 4.57848 6.60290 1.519470 0.804528 -0.906338
4.54830 3.10812 6.59526 -0.393733 -0.378575 0.123191
2.28947 2.49943 5.20012 -0.466870 -0.532310 0.578757
0.55680 1.36714 7.92309 -0.007060 -0.636636 0.847167
2.72090 4.63146 9.37836 0.806663 0.513908 -0.002081
4.49167 3.00661 9.37343 1.119578 -0.497174 -0.954777
2.52461 2.52716 7.94690 -1.248379 0.110064 0.004471
0.85158 5.39344 5.19098 -0.499890 -1.655581 -0.061564
2.71356 0.36990 1.22382 0.262703 0.092282 -0.325067
4.94423 7.53167 1.13114 -0.053110 0.266197 -0.191146
2.79352 6.81667 10.74519 0.111504 0.026281 -1.318193
1.00668 5.59603 2.68335 -0.954410 -0.248321 -0.921549
2.69535 0.27931 3.89698 0.727902 -0.970105 -0.466720
5.24152 7.76710 3.90068 -1.346770 0.342808 -0.878418
3.00021 6.87033 2.67013 -0.843945 0.189121 0.047833
0.71285 5.47784 10.71764 0.974092 0.641689 -0.063150
2.61062 0.36263 6.57019 0.848048 0.218055 -0.499787
4.87960 7.53780 6.62200 0.747012 0.171635 -0.900911
2.76038 6.78815 5.27427 0.661186 1.105175 0.576736
1.02365 5.53597 7.99259 -1.069852 2.036707 -0.191885
2.53110 0.33023 9.21091 0.985399 -0.815986 -0.007173
5.05151 7.64305 9.12598 0.220066 0.338485 1.031354
2.75485 6.92244 7.94494 0.992181 0.739706 0.236250
5.05613 0.78688 5.22654 -0.908534 -0.159832 0.519674
7.44695 4.88701 1.14938 1.338989 -1.000220 0.063176
9.11753 3.31998 1.27680 0.217786 0.919245 0.850563
6.72577 2.49394 10.69039 -0.979982 -0.141530 0.200410
5.56764 1.00878 2.40959 -1.180074 -0.563314 2.309432
7.68593 5.16027 3.85124 0.884125 -0.164616 0.218233
9.07537 3.36268 3.99304 0.070427 -0.692772 -1.454288
6.72152 3.08584 2.63468 -0.204973 -1.719596 0.084484
4.99540 0.78112 10.38750 0.402218 -0.052248 0.151704
7.50113 4.88541 6.43537 1.485310 -1.115306 -0.386951
9.25950 3.53904 6.67669 0.006205 -0.111519 -1.268018
6.55694 2.59613 5.33874 1.047972 0.799627 -1.458986
5.27531 0.95687 7.93052 0.173363 0.970912 -1.646729
7.77282 5.03154 9.14096 -1.129860 -0.260507 -0.266972
9.30457 3.54049 9.27102 -0.111900 -1.023046 1.019905
6.81387 2.77270 7.99022 -0.651658 0.074940 -0.389881
5.03762 5.29296 5.29391 -0.422568 -1.258901 -0.108763
7.81845 8.48181 0.59692 -0.341288 0.068177 -0.682845
0.99156 7.83764 1.40833 -1.063192 -0.824250 -0.080477
6.93218 6.66875 10.49965 -0.581444 1.585017 2.564600
5.94201 5.97384 2.53070 -0.537917 -0.246165 -0.579417
7.38373 0.69354 4.06799 2.101559 -0.830764 -0.226798
0.98928 7.74629 4.04661 -1.769396 1.430363 -1.031027
7.73179 7.68602 2.78521 1.500859 0.078781 -0.268728
5.01543 5.02230 10.76528 1.181530 1.566679 -0.055776
7.46272 0.61303 6.51361 -0.188050 0.480673 1.375241
9.44618 7.53110 6.35362 0.826506 -0.542776 0.151186
7.01323 6.99158 5.28499 -0.295263 -0.034992 0.050256
5.91736 5.80215 7.79357 1.366310 1.157882 2.038864
7.48083 0.80426 9.23453 1.517279 -0.988085 -0.966454
0.90467 7.63440 9.52268 -0.903519 0.676732 0.044400
7.91111 7.43210 8.18012 -0.834351 0.739141 0.197281
7.04803 8.95269 10.83131 -0.074513 -0.598159 0.901491
1.03530 4.59596 8.06823 0.255248 -1.830674 0.158472
7.75179 0.86475 1.73140 -0.365328 1.229598 -0.226894
1.32256 8.34711 7.65050 0.522609 0.230188 -0.354892
4.61224 4.77378 2.61096 1.420551 1.196150 -0.163389
4.57546 5.01422 8.14676 -1.302771 -1.049006 -0.302564
7.68595 7.98984 1.56838 -0.684214 -0.177755 -0.247636
8.37380 7.06647 7.34445 -0.263315 -0.208236 -0.282183
-----------------------------------------------------------------------------------
total drift: 0.013268 0.015274 -0.027141
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.2620740219 eV
energy without entropy= -741.2876631587 energy(sigma->0) = -741.27060373
d Force = 0.7417900E+00[-0.919E+01, 0.107E+02] d Energy = 0.6987492E+00 0.430E-01
d Force = 0.4318276E+02[-0.422E+02, 0.129E+03] d Ewald = 0.3839139E+02 0.479E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 377968 2
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 3704 -------------------------------------------
RANDOM_SEED = 569612804 378610 2
--------------------------------------- Ionic step 3705 -------------------------------------------
RANDOM_SEED = 569612804 379252 2
--------------------------------------- Ionic step 3706 -------------------------------------------
RANDOM_SEED = 569612804 379894 2
--------------------------------------- Ionic step 3707 -------------------------------------------
RANDOM_SEED = 569612804 380536 2
--------------------------------------- Ionic step 3708 -------------------------------------------
RANDOM_SEED = 569612804 381178 2
--------------------------------------- Ionic step 3709 -------------------------------------------
RANDOM_SEED = 569612804 381820 2
--------------------------------------- Ionic step 3710 -------------------------------------------
RANDOM_SEED = 569612804 382462 2
--------------------------------------- Ionic step 3711 -------------------------------------------
RANDOM_SEED = 569612804 383104 2
--------------------------------------- Ionic step 3712 -------------------------------------------
RANDOM_SEED = 569612804 383746 2
--------------------------------------- Ionic step 3713 -------------------------------------------
--------------------------------------------
Iteration 3713( 1) number of electron 519.9999555 magnetization
--------------------------------------------
Iteration 3713( 2) number of electron 519.9999555 magnetization
--------------------------------------------
Iteration 3713( 3) number of electron 519.9999555 magnetization
--------------------------------------------
Iteration 3713( 4) number of electron 520.0000313 magnetization
--------------------------------------------
Iteration 3713( 5) number of electron 520.0000312 magnetization
--------------------------------------------
Iteration 3713( 6) number of electron 520.0000313 magnetization
--------------------------------------------
Iteration 3713( 7) number of electron 520.0000314 magnetization
--------------------------------------------
Iteration 3713( 8) number of electron 520.0000313 magnetization
--------------------------------------------
Iteration 3713( 9) number of electron 520.0000313 magnetization
--------------------------------------------
Iteration 3713( 10) number of electron 520.0000313 magnetization
--------------------------------------------
Iteration 3713( 11) number of electron 520.0000313 magnetization
--------------------------------------------
Iteration 3713( 12) number of electron 520.0000313 magnetization
--------------------------------------------
Iteration 3713( 13) number of electron 520.0000313 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -19.9625334 3.8252092 -6.0925947 -0.4415667 -6.9593555 5.3317836
in kB -37.2656646 7.1408252 -11.3735360 -0.8243081 -12.9915880 9.9532688
external PRESSURE = -13.8327918 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.92 kB
total pressure = -6.91 kB
Total+kin. -29.609 14.349 -5.470 -0.249 -13.544 9.402
energy-cutoff : 400.00
volume of cell : 858.26
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.76116 3.95839 10.63906 -0.017877 0.605950 0.264387
1.55045 1.73677 1.28584 -1.613689 -0.474859 -0.792110
3.61891 3.77992 2.60890 1.988649 2.662950 0.318227
1.62693 1.66877 3.88202 -0.551249 0.142119 0.609669
3.84080 4.02562 5.26255 1.345449 -0.316806 -0.550512
1.45847 1.92474 6.55451 -0.469047 -0.706544 -0.287953
3.65644 3.89398 7.95692 0.595941 -1.057490 -0.241993
1.53285 1.85145 9.19562 -0.290931 -0.193085 2.096197
4.53323 8.63152 10.57582 -0.863280 0.790147 0.187042
1.88075 6.18379 1.34038 -0.682383 -0.647103 1.013139
4.06845 8.11848 2.63917 -0.257131 -0.217219 -1.604723
1.82945 6.09794 3.98603 1.234793 1.106482 -1.552547
4.59545 8.64108 5.35349 -0.427517 0.395379 -0.836128
1.82487 6.19783 6.52983 0.684397 0.010229 -0.493058
3.85302 8.17787 7.93213 2.127688 0.454036 1.140733
1.87197 6.22469 9.42163 -0.176085 0.781776 0.459946
8.75574 4.51052 10.59843 -0.334530 0.576117 1.171724
5.90465 2.22439 1.42335 -1.759500 -0.107164 0.777854
8.12802 4.12909 2.60157 0.498639 -0.913540 -0.332654
6.00170 1.86790 3.92618 -0.456165 0.222490 0.548837
8.63320 4.57203 5.17976 -0.317229 -1.580052 -0.318443
5.85612 1.82462 6.54625 0.617361 0.368371 -0.120840
8.02032 3.91816 7.86392 0.158579 -0.459291 0.082950
5.91890 1.87786 9.27873 -0.720392 -1.754904 -1.448680
9.34973 9.02983 10.78270 -0.487008 -0.384143 -0.992415
5.99632 5.95757 0.90762 -1.633818 -1.402414 -0.488042
9.14246 8.93318 2.85371 -0.466049 0.240892 -2.272773
6.75919 6.82738 3.66445 0.149869 -0.949073 -0.671620
9.26663 8.94896 5.39713 -0.315341 -0.229378 2.582723
6.07449 6.09837 6.19216 -1.365916 -1.188795 1.547318
9.09787 8.90688 8.14494 -0.253484 0.149138 -0.637194
6.76255 6.61176 8.93804 0.489500 0.251237 1.679406
0.61258 0.98037 5.22484 0.455637 -0.235863 0.500120
2.74269 4.58167 1.29749 -0.121690 0.519284 -0.382296
4.41504 2.99501 1.24885 0.852515 -2.039955 -0.091648
2.37352 2.50932 10.64735 0.824848 0.821559 -1.796974
0.68696 1.03336 2.66582 -0.393193 -0.435228 -0.836954
2.84966 4.60438 3.96397 -0.376024 0.665458 0.265259
4.51758 2.95575 3.92689 -0.334871 -0.559625 0.987782
2.38440 2.53893 2.53779 -0.475726 -0.637133 1.735745
0.61461 1.09244 10.62695 -0.416092 0.307184 -0.246648
2.80183 4.67891 6.49699 -0.439275 0.193656 1.142751
4.53748 3.10635 6.63105 -0.054877 -0.098058 -0.942612
2.28388 2.52181 5.17253 0.580830 -0.027644 0.793063
0.55059 1.41116 7.90263 0.126148 -1.278380 -0.041788
2.78392 4.72431 9.41603 -0.308871 -1.448168 -0.541753
4.53440 2.98137 9.32249 -0.763794 1.049605 -0.088168
2.46418 2.59271 7.87533 -0.310679 0.480223 0.691739
0.84211 5.37818 5.17914 0.365530 -1.372382 -0.182003
2.62997 0.32521 1.24082 1.361860 -0.818730 -0.280308
4.87420 7.50266 1.14391 0.339799 0.278953 0.417394
2.76337 6.78322 10.70013 1.117182 1.224840 -0.268367
0.86035 5.62488 2.60391 1.639669 0.419206 0.429243
2.86871 0.27860 3.76513 -1.989045 1.690811 1.891723
5.26223 7.77898 3.83403 0.718831 -0.660492 0.816039
2.95493 6.86078 2.72702 -0.793468 -0.105318 -0.509450
0.78917 5.54063 10.66305 -0.664925 -0.234897 -0.231810
2.59727 0.34756 6.52253 1.062595 -0.107335 -0.079678
4.93054 7.51897 6.56684 -0.416672 0.909220 -0.561663
2.79463 6.86924 5.29919 -1.821114 -0.789690 -0.291719
0.96761 5.56163 8.02034 0.197249 -2.581772 -0.424890
2.53855 0.29591 9.21609 -0.020718 0.705460 -0.719263
5.01927 7.74604 9.19335 0.141163 -0.772043 -1.177476
2.68888 6.99893 7.96110 0.622467 -1.098877 -0.071693
5.00573 0.81881 5.30848 1.066349 0.868977 -0.766767
7.49720 4.88171 1.16116 0.110586 0.069639 -1.568228
9.18219 3.49311 1.32514 0.715643 -0.896585 -0.114490
6.63025 2.45101 10.69718 1.712854 1.074124 -1.078298
5.52881 1.02932 2.48746 -0.448165 0.369008 0.500938
7.70561 5.24887 3.84890 -0.059579 -0.341116 0.559212
8.99922 3.40308 3.93616 0.574721 0.676964 0.418598
6.76003 3.00717 2.64955 0.833299 0.191344 0.095539
5.03900 0.74431 10.48903 -0.407486 0.015094 -0.686701
7.51029 4.86967 6.48939 -0.367113 1.242748 -1.244943
9.25354 3.59462 6.59518 0.433899 -0.515704 0.195023
6.63653 2.66202 5.25030 -0.743390 -0.730350 0.926747
5.29079 0.99315 7.85498 0.215791 0.744041 1.442776
7.70039 5.02041 9.14272 0.553721 -0.185374 0.504567
9.31073 3.46278 9.36974 -0.541569 1.035354 -0.908437
6.80432 2.81398 7.97144 0.066956 0.220975 -0.043816
5.07108 5.21194 5.23195 0.839192 0.546048 0.732415
7.81628 8.49924 0.66448 -1.635578 0.882370 -0.654077
0.99101 7.92985 1.37620 0.390003 -1.821553 1.843826
6.95405 6.83598 10.52551 -0.899743 -0.658082 -1.566601
5.99774 5.96974 2.48700 0.335307 1.231690 1.380913
7.45050 0.65497 4.06279 -1.568555 1.419242 -0.981816
0.88753 7.81650 4.02213 1.730082 -1.565280 0.564195
7.86219 7.62914 2.77604 0.248094 0.857747 0.418490
5.01775 5.07885 10.73805 1.285935 1.156976 0.058537
7.47607 0.64905 6.55741 0.211478 -0.069613 -0.190103
9.37696 7.44554 6.28721 0.613510 1.108050 0.772488
7.09665 7.03879 5.29344 -1.224713 -0.110250 -0.081549
5.89966 5.90352 7.84832 0.163642 -0.445366 -2.111953
7.51564 0.75047 9.19686 -0.584833 1.443686 1.040567
0.89523 7.75921 9.49817 -0.053249 -0.563729 0.399552
7.92353 7.48148 8.14520 0.202624 -0.315940 -0.860568
6.76914 8.90779 0.34702 1.337288 -0.198059 0.059806
1.09052 4.52367 8.10216 -0.165639 1.962171 -0.095656
7.74569 0.95320 1.61278 0.402030 0.354529 1.468381
1.36102 8.35008 7.53643 -0.537580 0.605566 -0.378557
4.78460 4.78317 2.59255 -2.133430 -1.399666 0.160298
4.32828 5.09448 8.13344 0.953611 0.233199 -0.403867
7.71224 7.94015 1.62410 -0.052139 0.158654 -0.603619
8.50514 7.03139 7.27928 -0.706546 1.212969 0.100314
-----------------------------------------------------------------------------------
total drift: 0.004845 0.003819 0.045297
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.2037723154 eV
energy without entropy= -741.2153901565 energy(sigma->0) = -741.20764493
d Force = 0.4428933E-01[-0.954E+01, 0.962E+01] d Energy =-0.5830171E-01 0.103E+00
d Force = 0.8583631E+01[-0.709E+02, 0.881E+02] d Ewald =-0.5507770E+01 0.141E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 384388 2
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 3714 -------------------------------------------
RANDOM_SEED = 569612804 385030 2
--------------------------------------- Ionic step 3715 -------------------------------------------
RANDOM_SEED = 569612804 385672 2
--------------------------------------- Ionic step 3716 -------------------------------------------
RANDOM_SEED = 569612804 386314 2
--------------------------------------- Ionic step 3717 -------------------------------------------
RANDOM_SEED = 569612804 386956 2
--------------------------------------- Ionic step 3718 -------------------------------------------
RANDOM_SEED = 569612804 387598 2
--------------------------------------- Ionic step 3719 -------------------------------------------
RANDOM_SEED = 569612804 388240 2
--------------------------------------- Ionic step 3720 -------------------------------------------
RANDOM_SEED = 569612804 388882 2
--------------------------------------- Ionic step 3721 -------------------------------------------
RANDOM_SEED = 569612804 389524 2
--------------------------------------- Ionic step 3722 -------------------------------------------
RANDOM_SEED = 569612804 390166 2
--------------------------------------- Ionic step 3723 -------------------------------------------
--------------------------------------------
Iteration 3723( 1) number of electron 520.0000313 magnetization
--------------------------------------------
Iteration 3723( 2) number of electron 520.0000313 magnetization
--------------------------------------------
Iteration 3723( 3) number of electron 520.0000313 magnetization
--------------------------------------------
Iteration 3723( 4) number of electron 519.9999714 magnetization
--------------------------------------------
Iteration 3723( 5) number of electron 519.9999718 magnetization
--------------------------------------------
Iteration 3723( 6) number of electron 519.9999719 magnetization
--------------------------------------------
Iteration 3723( 7) number of electron 519.9999718 magnetization
--------------------------------------------
Iteration 3723( 8) number of electron 519.9999718 magnetization
--------------------------------------------
Iteration 3723( 9) number of electron 519.9999718 magnetization
--------------------------------------------
Iteration 3723( 10) number of electron 519.9999718 magnetization
--------------------------------------------
Iteration 3723( 11) number of electron 519.9999718 magnetization
--------------------------------------------
Iteration 3723( 12) number of electron 519.9999718 magnetization
--------------------------------------------
Iteration 3723( 13) number of electron 519.9999718 magnetization
--------------------------------------------
Iteration 3723( 14) number of electron 519.9999718 magnetization
--------------------------------------------
Iteration 3723( 15) number of electron 519.9999718 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -26.6487222 -0.6298643 -0.1790448 -10.0611358 -9.2539772 8.6438103
in kB -49.6554980 -1.1736482 -0.3336204 -18.7472670 -17.2432599 16.1063146
external PRESSURE = -17.0542555 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.90 kB
total pressure = -10.16 kB
Total+kin. -42.118 5.216 6.436 -20.087 -17.546 16.464
energy-cutoff : 400.00
volume of cell : 859.84
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.73143 3.99340 10.60248 1.375228 0.162475 -0.226083
1.50404 1.71583 1.25059 0.714193 1.130517 -0.656820
3.58650 3.84984 2.64226 0.181964 -0.673993 0.597992
1.58119 1.74490 3.90731 -0.727057 -0.400285 0.940052
3.94243 4.00552 5.25726 0.066446 1.033477 0.081622
1.38987 1.92515 6.55043 0.703769 -0.367649 -0.815739
3.72958 3.76959 7.92278 1.525456 1.847296 0.145289
1.62925 1.87050 9.19957 -2.341545 0.123151 0.225499
4.47409 8.59465 10.62752 1.043642 0.696095 -0.964371
1.88753 6.17830 1.35563 -0.020525 0.507815 -1.754743
4.01631 8.08314 2.60251 1.311976 0.421038 1.903045
1.85714 6.10919 3.94639 -0.904218 0.718396 0.666559
4.58740 8.73948 5.32835 0.404048 0.072286 -0.051990
1.89261 6.16573 6.47225 -1.171650 -0.075333 0.444241
3.88057 8.22812 7.98035 1.654098 -1.265120 0.209730
1.86379 6.27325 9.43811 0.522317 -1.244939 -1.431918
8.76993 4.50195 10.60734 -0.009304 0.692962 -1.103283
5.81750 2.23453 1.41614 2.168259 0.057943 -0.773170
8.20511 4.20435 2.56274 0.039666 -2.065202 -0.583709
5.98248 1.89826 3.93966 0.506411 0.501156 1.824103
8.57772 4.51956 5.14170 1.764281 0.711100 1.796109
5.89075 1.84761 6.55922 0.704619 0.373952 -0.365944
8.05501 3.91575 7.88603 1.763141 1.473978 -0.786494
5.90893 1.80312 9.27435 0.474582 1.212386 1.471083
9.33649 9.07202 10.77282 0.744995 -0.460868 -0.903248
5.95517 5.97860 0.89028 -0.319056 -0.623062 -0.472811
9.15877 9.01921 2.83796 -0.164098 -1.568947 0.770630
6.79708 6.82797 3.68209 0.348116 0.256924 -0.091551
9.25574 8.91407 5.45847 -0.403301 1.207305 -1.457833
6.05263 6.17749 6.26421 -1.288975 -2.073213 -2.141785
9.12906 8.97877 8.17319 -0.991348 -0.122557 -0.134850
6.82953 6.56601 8.92592 1.711780 0.969571 2.814114
0.56683 0.99667 5.26782 0.748870 -0.295593 -0.601538
2.73239 4.58023 1.28529 0.158913 0.704450 -0.422187
4.34213 2.85545 1.20187 -0.394521 1.740035 0.641881
2.49170 2.54612 10.54185 -1.402940 -0.819327 0.846204
0.67968 0.98518 2.54741 -0.060698 0.363869 1.714836
2.80979 4.62250 4.04203 0.876858 0.182859 -1.666138
4.51693 3.03054 4.00351 0.092460 -0.754672 -1.545530
2.36592 2.48505 2.60407 0.364385 0.900037 -0.591128
0.60306 1.17815 10.53619 0.307684 -0.985595 1.286741
2.92356 4.75778 6.47442 -0.206637 -0.965348 1.318410
4.53936 2.99281 6.52435 -0.722734 0.472382 1.679581
2.35614 2.51481 5.22594 -0.922726 -0.788469 0.555498
0.57128 1.28967 7.88262 1.018629 0.811158 1.494585
2.76345 4.66807 9.34702 0.310802 0.531302 0.323127
4.63987 3.10548 9.33746 -1.055034 -1.211082 -0.834593
2.39931 2.66723 7.89216 0.427938 -0.346029 -0.337655
0.83983 5.35708 5.14701 -0.083736 -1.079193 0.163480
2.75598 0.29017 1.25970 -0.901974 0.888189 -1.250329
4.82309 7.43700 1.21134 0.685710 0.909659 -1.457834
2.86024 6.87398 10.65395 -0.828635 -0.178109 0.895244
0.91833 5.69811 2.57480 -0.372280 -1.290552 0.857013
2.80833 0.38580 3.83755 -0.841296 -1.106861 0.167881
5.24195 7.76505 3.90559 -1.045954 0.528724 -0.733975
2.87221 6.86599 2.69334 1.077447 0.494919 -0.408623
0.77647 5.57743 10.67760 0.653235 -0.088470 -0.215244
2.67659 0.34041 6.57486 0.422924 0.497158 -0.652396
4.95346 7.53903 6.50208 -0.904196 1.219301 0.070045
2.67462 6.89739 5.23130 1.088158 -0.185910 0.313605
0.95791 5.48656 7.99333 1.222041 -0.263272 -1.327700
2.61717 0.38277 9.19732 -0.245303 -0.362227 -0.248648
5.02256 7.72006 9.19224 -0.761168 0.208307 -0.439387
2.77497 6.93042 7.91823 0.038319 0.424806 0.574233
5.00610 0.93128 5.24624 0.602533 -0.930826 0.219724
7.53150 4.89168 1.06878 -0.115882 -0.742418 1.421081
9.32096 3.56446 1.34921 -0.094505 -1.043019 -0.695622
6.70460 2.57855 10.62813 -0.968248 -0.702820 2.094884
5.43200 1.12669 2.58107 -0.464464 -0.518781 -1.320466
7.77105 5.25963 3.79314 -0.973002 0.314953 0.489941
9.18330 3.51565 3.93204 -0.341273 -1.177006 -1.032089
6.85878 2.97174 2.71710 -0.129478 0.807955 -1.639490
5.06027 0.67805 10.44568 -0.834554 0.742393 -0.192790
7.51384 4.92038 6.41891 0.952938 -0.613913 0.285468
9.33502 3.59474 6.55920 -1.476345 -0.149712 0.751783
6.63788 2.63762 5.30171 0.494893 0.374294 -0.066114
5.34645 1.08874 7.91765 -0.719613 -1.047968 -0.729675
7.69272 5.01908 9.15168 0.561771 0.104203 0.238114
9.29875 3.50869 9.29745 0.002495 0.053433 0.142562
6.88092 2.84907 7.95647 -1.424946 -1.319723 -0.454359
5.23595 5.10380 5.25064 -0.089531 1.584677 0.879398
7.81517 8.56477 0.69020 -0.584561 -0.255276 -0.815180
0.98191 7.96775 1.39355 0.362627 -0.945160 0.072734
6.97691 6.78954 10.50277 -1.032605 0.936512 -0.237624
5.98221 6.08624 2.46188 1.199879 -0.721761 1.907861
7.38484 0.73630 4.04710 1.818027 -1.281034 0.142059
0.96139 7.77156 4.03354 -1.496672 2.260273 -0.618685
7.91070 7.67919 2.78123 -1.176013 0.263608 0.724131
5.06303 5.14320 10.64610 -0.924781 -0.757869 0.754603
7.53312 0.60204 6.56073 -1.432182 0.965058 0.722999
9.36578 7.47401 6.27012 0.006163 -0.706882 1.926492
7.06518 7.04834 5.34900 0.059465 0.523056 -2.121980
6.00156 5.93568 7.81741 -1.758267 -1.040096 -0.792705
7.56231 0.85461 9.25866 0.312220 -0.601843 -0.086464
0.86475 7.67574 9.50286 -0.701599 2.050641 0.768062
7.86526 7.57610 8.18889 1.079095 0.397469 -1.286704
6.92926 8.92675 0.38595 -0.881926 0.268497 -0.964045
1.44196 4.61255 7.84422 -0.985513 0.443628 0.807619
7.68308 0.97534 1.70374 0.215967 0.695686 0.394117
1.32648 8.39883 7.51402 0.329874 -0.682084 -0.433290
4.63428 4.82246 2.63686 0.020478 -0.139585 -0.411298
4.56622 4.95206 8.06287 -0.491370 -0.740445 -0.380150
7.59092 8.09347 1.61954 0.819989 -0.666183 0.687942
8.52440 7.23685 7.16470 0.143066 0.602270 -0.496935
-----------------------------------------------------------------------------------
total drift: 0.016602 -0.010698 -0.000907
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.8375636453 eV
energy without entropy= -740.8627487005 energy(sigma->0) = -740.84595866
d Force =-0.2818297E+00[-0.993E+01, 0.937E+01] d Energy =-0.3662087E+00 0.844E-01
d Force =-0.3210482E+02[-0.101E+03, 0.370E+02] d Ewald =-0.5378956E+02 0.217E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 390808 2
maximum distance moved by ions : 0.97E-02
--------------------------------------- Ionic step 3724 -------------------------------------------
RANDOM_SEED = 569612804 391450 2
--------------------------------------- Ionic step 3725 -------------------------------------------
RANDOM_SEED = 569612804 392092 2
--------------------------------------- Ionic step 3726 -------------------------------------------
RANDOM_SEED = 569612804 392734 2
--------------------------------------- Ionic step 3727 -------------------------------------------
RANDOM_SEED = 569612804 393376 2
--------------------------------------- Ionic step 3728 -------------------------------------------
RANDOM_SEED = 569612804 394018 2
--------------------------------------- Ionic step 3729 -------------------------------------------
RANDOM_SEED = 569612804 394660 2
--------------------------------------- Ionic step 3730 -------------------------------------------
RANDOM_SEED = 569612804 395302 2
--------------------------------------- Ionic step 3731 -------------------------------------------
RANDOM_SEED = 569612804 395944 2
--------------------------------------- Ionic step 3732 -------------------------------------------
RANDOM_SEED = 569612804 396586 2
--------------------------------------- Ionic step 3733 -------------------------------------------
--------------------------------------------
Iteration 3733( 1) number of electron 519.9999718 magnetization
--------------------------------------------
Iteration 3733( 2) number of electron 519.9999718 magnetization
--------------------------------------------
Iteration 3733( 3) number of electron 519.9999718 magnetization
--------------------------------------------
Iteration 3733( 4) number of electron 520.0000227 magnetization
--------------------------------------------
Iteration 3733( 5) number of electron 520.0000224 magnetization
--------------------------------------------
Iteration 3733( 6) number of electron 520.0000224 magnetization
--------------------------------------------
Iteration 3733( 7) number of electron 520.0000225 magnetization
--------------------------------------------
Iteration 3733( 8) number of electron 520.0000225 magnetization
--------------------------------------------
Iteration 3733( 9) number of electron 520.0000225 magnetization
--------------------------------------------
Iteration 3733( 10) number of electron 520.0000225 magnetization
--------------------------------------------
Iteration 3733( 11) number of electron 520.0000225 magnetization
--------------------------------------------
Iteration 3733( 12) number of electron 520.0000225 magnetization
--------------------------------------------
Iteration 3733( 13) number of electron 520.0000225 magnetization
--------------------------------------------
Iteration 3733( 14) number of electron 520.0000225 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -20.3990254 -8.2764128 11.8074380 -9.1157806 -8.9503270 9.7703356
in kB -37.9594408 -15.4011280 21.9718215 -16.9630621 -16.6551786 18.1810880
external PRESSURE = -10.4629158 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.46 kB
total pressure = -4.00 kB
Total+kin. -32.400 -7.043 27.444 -17.466 -17.162 18.396
energy-cutoff : 400.00
volume of cell : 860.99
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.75394 4.02481 10.55631 0.036751 -1.098535 2.229467
1.55875 1.83306 1.23335 -0.088461 -1.671827 1.014388
3.60339 3.89086 2.65287 -0.158735 -0.488962 -1.297617
1.51255 1.78128 3.88653 0.860561 0.061793 1.761927
3.97692 4.03575 5.26525 -1.316587 0.136015 -0.672204
1.45311 1.92231 6.54855 0.595257 -0.804068 1.060265
3.88830 3.76769 7.91087 -1.806643 1.475544 -0.784806
1.59091 1.83642 9.17705 -0.581054 0.433173 0.101502
4.45095 8.66939 10.54862 0.647042 -1.136166 -0.282003
1.90065 6.23114 1.31733 -0.708700 -0.467798 0.475185
4.01093 8.24533 2.66529 -0.458022 -1.274533 -1.120466
1.83131 6.22048 3.91937 -0.316859 -0.524688 -0.142063
4.60546 8.80440 5.29789 -0.141516 -0.386948 0.471764
1.90435 6.11370 6.46751 0.275766 0.276959 0.462599
3.98221 8.26208 7.95776 0.170367 -1.309690 -0.816377
1.89395 6.26299 9.38713 0.724370 0.886410 0.067851
8.75441 4.49851 10.57405 1.073607 1.191350 -1.106568
5.86656 2.23552 1.47400 -2.009111 0.263451 0.271180
8.31620 4.10121 2.51148 -0.937072 0.581798 1.343693
6.01096 1.97426 4.00073 -0.550381 -1.156737 -0.573517
8.67527 4.51091 5.17180 -0.523896 0.212942 0.028613
5.96095 1.86743 6.60458 0.075892 0.061862 0.256811
8.07803 3.98601 7.77495 -0.788374 -0.287823 1.395263
5.90725 1.85571 9.39220 -0.851009 -1.051840 -2.734601
9.37677 9.10889 10.76106 0.168699 -2.190345 -0.283162
5.88134 5.97912 0.89932 -1.294283 0.590089 0.135460
9.13197 9.01349 2.82653 0.462255 -2.045631 1.141435
6.80304 6.78296 3.65088 0.874384 0.481577 -0.848030
9.26349 9.04651 5.40933 1.048756 -1.667912 2.222123
6.01701 6.15476 6.21374 0.116434 0.533347 0.621022
8.98059 9.04828 8.13886 1.006787 -1.136415 1.668430
6.95127 6.60356 8.98643 -1.514122 0.499728 -2.982952
0.66470 0.94150 5.31528 -0.944452 0.068460 -0.488832
2.72686 4.65344 1.23658 0.624315 -0.900173 1.023832
4.31734 2.90118 1.25051 1.098720 0.460771 -0.521179
2.40049 2.49344 10.51411 1.090336 1.405668 0.041796
0.70412 1.04031 2.62095 -1.559429 -0.709297 -1.005788
2.81628 4.68518 3.97521 1.635848 -0.893495 0.483676
4.57851 3.00295 3.87159 -0.668741 0.758713 2.156782
2.46639 2.43654 2.62758 -0.359559 1.480370 -0.848320
0.65223 1.11861 10.58843 -1.129206 -0.607593 -0.151628
2.99039 4.70953 6.63053 -0.371045 0.492680 -2.166855
4.46741 2.94412 6.52382 1.706716 -0.505146 -0.282469
2.29674 2.54969 5.24862 0.138276 -0.331041 -0.957522
0.67322 1.23270 7.93869 -0.684115 0.748836 -0.672073
2.81070 4.69285 9.39630 -0.539824 0.821247 -2.115809
4.60426 3.10606 9.27086 0.211202 -1.978825 1.734413
2.41077 2.68109 7.84130 0.417030 -0.264831 1.325763
0.87593 5.29815 5.25500 0.672084 0.372161 -0.857847
2.67819 0.29533 1.15294 0.412739 0.066956 0.887102
4.87703 7.47872 1.07727 -0.193126 1.273389 1.508681
2.85157 6.89194 10.65865 -0.810169 0.090574 -0.728016
0.92384 5.62557 2.65023 0.199654 0.126721 -1.391871
2.64017 0.31694 3.86310 1.034837 -0.334312 0.286597
5.07845 7.73213 3.91001 0.606928 0.823089 -0.524337
2.89976 6.89991 2.62733 0.526454 1.040621 0.405079
0.82886 5.53582 10.69543 -0.447433 -0.350244 -1.216582
2.72278 0.32581 6.52608 -0.226148 1.720605 -0.180050
4.89685 7.61931 6.54238 1.175685 -0.572826 -1.544304
2.65540 6.85043 5.17927 1.369783 0.082267 2.183926
1.03585 5.44540 7.87142 0.003079 0.521730 1.256217
2.63230 0.35867 9.15945 -0.735933 0.393699 -0.519461
5.00212 7.71354 9.13979 0.202874 0.307730 0.783182
2.82786 6.94002 7.91591 -0.825423 0.569654 0.394612
5.12043 0.89536 5.16018 -0.040644 -0.120560 0.937052
7.60524 4.87766 1.12590 0.198502 -0.563359 -0.422646
0.35020 3.14503 1.26377 -0.759016 0.494004 -0.497745
6.63281 2.61146 10.72018 0.506281 -0.516957 -0.669513
5.41479 1.10054 2.58065 0.862050 0.331637 -0.066427
7.75920 5.23230 3.79600 1.198630 -2.306057 0.512938
9.32886 3.46286 3.90167 -2.194590 0.399795 -0.203388
6.87462 3.01133 2.56037 1.002401 0.074976 1.652238
4.97535 0.69588 10.36346 1.157085 0.814482 0.774221
7.54991 4.93511 6.41174 0.303668 0.230938 -0.271614
9.23101 3.55423 6.59613 0.709008 -1.652740 -0.500278
6.70427 2.78863 5.29932 -0.515806 -1.370624 0.016952
5.30216 1.05494 7.93310 0.503696 0.598286 -0.055502
7.71595 5.09408 9.09979 0.976190 -0.526127 1.004881
9.25931 3.54614 9.23201 0.020547 -0.568661 0.742248
6.87133 2.77357 7.95590 0.486236 1.494500 -0.278804
5.24585 5.11450 5.25650 -0.954212 0.360150 -0.033829
7.79369 8.60218 0.70718 -1.897569 1.076752 -2.982243
1.00373 7.93735 1.40524 -0.760490 -0.014562 0.496564
6.88538 6.86116 10.54222 0.434480 -0.458047 -0.682728
6.01683 6.03990 2.46727 0.109978 -0.189466 0.780731
7.45813 0.66047 4.11182 -1.289521 2.255708 -1.557237
0.91656 7.83567 4.05162 0.063186 0.446073 -0.888670
7.87910 7.71109 2.86019 -0.644717 0.221861 -0.264077
4.97879 5.08598 10.72319 1.938676 0.932257 0.148456
7.44785 0.69537 6.58793 -0.113705 0.551107 -1.120773
9.42435 7.53298 6.34927 -0.237139 0.599103 -0.806167
6.97803 7.06280 5.23956 -0.005279 0.073399 0.680598
6.02531 5.93662 7.78893 0.879838 1.356362 1.448193
7.49582 0.79035 9.34556 0.473667 1.172065 -1.119251
0.78789 7.64854 9.56168 0.065268 1.057054 -0.130617
7.84125 7.68929 8.11264 -0.202462 -0.370810 0.645164
6.77534 8.87624 0.30820 1.023061 0.264341 -0.022141
1.59520 4.64889 8.03264 -0.505768 -0.773580 -0.077900
7.54417 0.84500 1.74129 0.746999 1.378961 0.502986
1.29561 8.36818 7.61262 -1.057666 0.236805 0.120808
4.69538 4.79792 2.62669 -0.205834 0.166876 -0.371490
4.72984 4.90221 7.96060 -0.371853 -0.501371 0.231292
7.61422 8.06848 1.49705 0.281089 -1.212727 2.006430
8.66722 7.40170 7.13682 0.091602 -0.595522 -1.086806
-----------------------------------------------------------------------------------
total drift: -0.000073 0.010596 -0.024764
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.9273120711 eV
energy without entropy= -740.9532035765 energy(sigma->0) = -740.93594257
d Force = 0.6604137E-01[-0.102E+02, 0.103E+02] d Energy = 0.8974843E-01-0.237E-01
d Force =-0.3894904E+02[-0.121E+03, 0.434E+02] d Ewald =-0.5725350E+02 0.183E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 397228 2
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 3734 -------------------------------------------
RANDOM_SEED = 569612804 397870 2
--------------------------------------- Ionic step 3735 -------------------------------------------
RANDOM_SEED = 569612804 398512 2
--------------------------------------- Ionic step 3736 -------------------------------------------
RANDOM_SEED = 569612804 399154 2
--------------------------------------- Ionic step 3737 -------------------------------------------
RANDOM_SEED = 569612804 399796 2
--------------------------------------- Ionic step 3738 -------------------------------------------
RANDOM_SEED = 569612804 400438 2
--------------------------------------- Ionic step 3739 -------------------------------------------
RANDOM_SEED = 569612804 401080 2
--------------------------------------- Ionic step 3740 -------------------------------------------
RANDOM_SEED = 569612804 401722 2
--------------------------------------- Ionic step 3741 -------------------------------------------
RANDOM_SEED = 569612804 402364 2
--------------------------------------- Ionic step 3742 -------------------------------------------
RANDOM_SEED = 569612804 403006 2
--------------------------------------- Ionic step 3743 -------------------------------------------
--------------------------------------------
Iteration 3743( 1) number of electron 520.0000225 magnetization
--------------------------------------------
Iteration 3743( 2) number of electron 520.0000225 magnetization
--------------------------------------------
Iteration 3743( 3) number of electron 520.0000225 magnetization
--------------------------------------------
Iteration 3743( 4) number of electron 520.0000055 magnetization
--------------------------------------------
Iteration 3743( 5) number of electron 520.0000054 magnetization
--------------------------------------------
Iteration 3743( 6) number of electron 520.0000053 magnetization
--------------------------------------------
Iteration 3743( 7) number of electron 520.0000053 magnetization
--------------------------------------------
Iteration 3743( 8) number of electron 520.0000053 magnetization
--------------------------------------------
Iteration 3743( 9) number of electron 520.0000053 magnetization
--------------------------------------------
Iteration 3743( 10) number of electron 520.0000053 magnetization
--------------------------------------------
Iteration 3743( 11) number of electron 520.0000053 magnetization
--------------------------------------------
Iteration 3743( 12) number of electron 520.0000053 magnetization
--------------------------------------------
Iteration 3743( 13) number of electron 520.0000053 magnetization
--------------------------------------------
Iteration 3743( 14) number of electron 520.0000053 magnetization
--------------------------------------------
Iteration 3743( 15) number of electron 520.0000053 magnetization
--------------------------------------------
Iteration 3743( 16) number of electron 520.0000053 magnetization
--------------------------------------------
Iteration 3743( 17) number of electron 520.0000053 magnetization
--------------------------------------------
Iteration 3743( 18) number of electron 520.0000053 magnetization
--------------------------------------------
Iteration 3743( 19) number of electron 520.0000053 magnetization
--------------------------------------------
Iteration 3743( 20) number of electron 520.0000053 magnetization
--------------------------------------------
Iteration 3743( 21) number of electron 520.0000053 magnetization
--------------------------------------------
Iteration 3743( 22) number of electron 520.0000053 magnetization
--------------------------------------------
Iteration 3743( 23) number of electron 520.0000053 magnetization
--------------------------------------------
Iteration 3743( 24) number of electron 520.0000053 magnetization
--------------------------------------------
Iteration 3743( 25) number of electron 520.0000053 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -1.2364047 -13.6249205 22.8016359 -15.2211763 -10.4196555 0.1742162
in kB -2.2933160 -25.2718606 42.2930736 -28.2326378 -19.3266509 0.3231408
external PRESSURE = 4.9092990 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.10 kB
total pressure = 12.01 kB
Total+kin. 5.657 -19.119 49.502 -27.541 -18.439 0.695
energy-cutoff : 400.00
volume of cell : 863.79
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.77757 4.00856 10.64498 -0.422702 -0.143162 -1.505934
1.59496 1.83389 1.25291 -0.577067 -0.632273 0.494908
3.61014 3.89884 2.53102 0.749118 -0.541073 3.498834
1.51744 1.70508 3.99748 0.656526 1.409997 -2.587646
3.94211 4.03514 5.18904 1.260000 -0.873982 0.692985
1.58135 1.83420 6.62152 -0.301365 1.458616 -0.722970
3.77996 3.84821 7.89165 1.113424 0.670559 0.518306
1.54681 1.84715 9.19853 0.132021 0.451416 0.685080
4.48217 8.68383 10.52082 0.386641 1.563093 -0.186024
1.79153 6.25593 1.27372 0.865564 -0.530214 0.219299
4.00683 8.23628 2.55668 0.826274 -0.121469 1.948904
1.87951 6.27151 3.90851 0.381519 -1.281946 0.647045
4.62814 8.82212 5.24247 1.250362 0.579787 -1.145538
1.96126 6.06917 6.50194 -0.413162 0.221136 -0.247684
3.99750 8.28292 7.83933 0.079851 -0.414189 2.265176
1.96417 6.29471 9.33730 -0.251472 -0.839064 -0.623780
8.81900 4.54478 10.55138 -0.093332 -0.552401 0.240141
5.84752 2.19880 1.49683 1.818832 1.878527 -0.259615
8.36100 4.03367 2.51940 -2.278091 -0.070904 0.709087
5.98199 1.92255 4.03187 0.095859 0.627870 -0.818428
8.72134 4.48110 5.19406 0.003240 -0.497964 -0.026146
6.10730 1.88967 6.65905 -1.068927 1.945388 -1.701782
8.06641 4.05187 7.80788 0.061836 -1.583385 -1.082274
5.80626 1.82195 9.33964 0.691711 0.794131 -0.107592
9.40999 9.00793 10.76668 0.691512 0.776780 -1.288967
5.82246 6.10674 0.95029 -0.940490 -0.540126 -0.984909
9.19121 8.98638 2.85603 -1.266953 1.856581 -0.998229
6.90052 6.82728 3.61074 -1.495560 -2.485597 -1.496666
9.22820 9.06834 5.44655 0.181753 0.357597 -1.491076
6.02721 6.18381 6.19312 0.525120 -0.516547 -4.085950
8.88643 9.05382 8.19914 -0.486240 -1.668126 -0.712577
6.91783 6.63401 8.93176 -0.265481 -0.971880 -3.377436
0.66364 0.93554 5.23812 -1.342259 -0.608608 1.645969
2.74342 4.68614 1.32708 -0.313598 0.342670 -1.173337
4.42618 2.96966 1.28949 -0.842148 -0.210606 -1.291244
2.47402 2.60031 10.57193 -1.041339 -1.284464 -0.356337
0.72319 1.01638 2.59418 0.520831 -0.052684 0.062206
2.97964 4.72144 3.99498 -1.282426 0.625494 -2.226708
4.51265 2.96447 3.89976 -0.082342 0.496083 0.933246
2.46034 2.56547 2.54653 -1.374267 -1.078232 1.286192
0.63023 1.03348 10.58306 0.777261 0.377459 0.142651
2.99445 4.72943 6.53828 0.540826 -0.925415 0.297383
4.57995 2.95215 6.50080 -0.823494 1.252969 1.077256
2.22830 2.64198 5.24447 0.526135 -1.383040 0.410035
0.70235 1.24923 7.87154 -0.177185 -0.240425 1.223175
2.82249 4.67793 9.35402 0.827084 0.809922 -0.080688
4.52289 3.01397 9.31054 0.804822 0.085261 0.156605
2.49191 2.69887 7.95248 -1.169678 -1.172467 -1.097504
0.96848 5.26163 5.33447 -0.263810 0.149609 -2.215438
2.82598 0.32916 1.19410 -1.527953 1.383682 -0.455520
4.89613 7.58721 1.18521 0.758156 -0.763266 -0.577601
2.82568 6.85130 10.59764 0.621251 1.417791 1.910566
0.89379 5.71663 2.60715 0.899082 -0.434852 0.650538
2.63450 0.26648 3.93210 0.064876 1.031015 -0.626233
5.11623 7.84844 3.79549 1.031775 -0.259713 -0.037042
2.84115 7.06217 2.63922 0.044526 -0.880208 -0.230272
0.89771 5.53132 10.58949 -0.838741 0.192543 0.239067
2.68600 0.41194 6.53162 1.509241 -0.532598 -0.507491
5.02516 7.68691 6.46751 -1.216447 0.618929 0.246322
2.78246 6.78392 5.22901 -0.668417 1.459397 0.851729
1.14671 5.44094 7.95149 -1.079728 1.896903 0.076605
2.60038 0.38414 9.14730 0.316686 0.042274 0.394982
4.95437 7.78402 9.18359 0.580578 -0.821522 -1.843836
2.74849 7.08821 7.95978 0.506806 -0.240320 -1.704830
5.15067 0.84954 5.13678 -1.008174 -0.610107 1.168595
7.67879 4.81048 1.14849 0.021965 0.771797 -1.131713
0.37663 3.14731 1.12894 -0.205724 -0.441588 1.741122
6.62405 2.59825 10.69839 -0.288195 -0.925167 0.261760
5.51422 1.05155 2.57303 -0.569280 0.034395 -0.484898
7.84970 5.10712 3.84667 -0.151937 1.221175 -0.453240
9.26718 3.41471 3.85920 0.491202 -0.821715 0.946733
6.82204 3.07847 2.73932 0.271539 -1.248669 -1.725011
5.05848 0.72057 10.41124 -0.951201 -0.406561 0.299706
7.63229 5.02901 6.38327 -0.042256 -0.320287 0.890254
9.21910 3.46564 6.67263 0.179979 0.376645 -1.274882
6.67689 2.80505 5.29497 0.066610 -1.309179 0.803227
5.38059 1.00621 7.88232 0.247055 0.672258 0.428888
7.83298 5.09930 9.09953 -0.604673 1.622617 0.591286
9.28239 3.49036 9.27313 0.430917 -0.004115 0.143730
6.89931 2.90147 7.94624 -1.032371 -0.395583 -0.319464
5.14420 5.22521 5.22967 0.539340 0.524772 0.701402
7.85170 8.62579 0.67409 -1.980292 -0.550940 -0.594239
0.93588 7.85346 1.41276 0.545995 -0.319064 -0.176379
6.79359 6.78817 10.43328 0.619945 0.819397 2.923748
6.10533 5.96828 2.46681 0.781844 1.067864 2.344410
7.36363 0.79491 4.03133 3.105178 -1.797070 0.983351
0.89345 7.91728 4.02027 1.032737 -1.268848 1.526554
7.87235 7.76708 2.80058 0.525780 0.852835 -0.587772
4.90021 5.09962 0.16732 0.331214 -0.352609 -0.928852
7.46979 0.69854 6.50489 -1.005257 0.627349 1.634676
9.41416 7.55723 6.28971 -0.906035 -0.114008 -0.664090
7.04178 7.04556 5.15147 -0.569138 0.544872 2.732976
6.07974 6.00257 7.70797 -0.162827 0.139517 4.028478
7.53293 0.91539 9.25343 -0.082258 0.037233 1.313020
0.83379 7.67601 9.50410 -0.813071 0.745682 0.813957
7.78520 7.68437 8.08638 0.572706 0.943773 0.218611
6.97094 9.10103 0.40226 -0.234941 -0.380957 -0.553832
1.11776 4.49452 8.20828 0.591163 -0.527902 -0.183940
7.83486 0.95358 1.75980 -0.173482 0.402638 -0.023046
1.03415 8.38508 7.61047 1.406048 -0.023616 -0.688573
4.77948 4.71837 2.49040 -0.383056 0.350643 0.357473
4.64709 5.03106 8.05238 -0.510149 -1.323073 -0.026727
7.67029 8.15303 1.64549 0.130670 -0.356906 -0.193257
8.51698 7.35192 6.87207 1.568190 0.126334 -0.515760
-----------------------------------------------------------------------------------
total drift: -0.017807 0.004593 -0.022727
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.9251647420 eV
energy without entropy= -740.9621350777 energy(sigma->0) = -740.93748819
d Force = 0.6826723E-01[-0.118E+02, 0.119E+02] d Energy =-0.2147329E-02 0.704E-01
d Force =-0.9317174E+02[-0.158E+03,-0.287E+02] d Ewald =-0.1240565E+03 0.309E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 403648 2
maximum distance moved by ions : 0.98E-02
--------------------------------------- Ionic step 3744 -------------------------------------------
RANDOM_SEED = 569612804 404290 2
--------------------------------------- Ionic step 3745 -------------------------------------------
RANDOM_SEED = 569612804 404932 2
--------------------------------------- Ionic step 3746 -------------------------------------------
RANDOM_SEED = 569612804 405574 2
--------------------------------------- Ionic step 3747 -------------------------------------------
RANDOM_SEED = 569612804 406216 2
--------------------------------------- Ionic step 3748 -------------------------------------------
RANDOM_SEED = 569612804 406858 2
--------------------------------------- Ionic step 3749 -------------------------------------------
RANDOM_SEED = 569612804 407500 2
--------------------------------------- Ionic step 3750 -------------------------------------------
RANDOM_SEED = 569612804 408142 2
--------------------------------------- Ionic step 3751 -------------------------------------------
RANDOM_SEED = 569612804 408784 2
--------------------------------------- Ionic step 3752 -------------------------------------------
RANDOM_SEED = 569612804 409426 2
--------------------------------------- Ionic step 3753 -------------------------------------------
--------------------------------------------
Iteration 3753( 1) number of electron 520.0000053 magnetization
--------------------------------------------
Iteration 3753( 2) number of electron 520.0000053 magnetization
--------------------------------------------
Iteration 3753( 3) number of electron 520.0000053 magnetization
--------------------------------------------
Iteration 3753( 4) number of electron 519.9999884 magnetization
--------------------------------------------
Iteration 3753( 5) number of electron 519.9999885 magnetization
--------------------------------------------
Iteration 3753( 6) number of electron 519.9999886 magnetization
--------------------------------------------
Iteration 3753( 7) number of electron 519.9999886 magnetization
--------------------------------------------
Iteration 3753( 8) number of electron 519.9999886 magnetization
--------------------------------------------
Iteration 3753( 9) number of electron 519.9999886 magnetization
--------------------------------------------
Iteration 3753( 10) number of electron 519.9999886 magnetization
--------------------------------------------
Iteration 3753( 11) number of electron 519.9999886 magnetization
--------------------------------------------
Iteration 3753( 12) number of electron 519.9999886 magnetization
--------------------------------------------
Iteration 3753( 13) number of electron 519.9999886 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 1.1441941 -11.8338420 1.3523946 -6.4096414 -5.6566225 5.3167971
in kB 2.1151728 -21.8762011 2.5000550 -11.8489501 -10.4569091 9.8287034
external PRESSURE = -5.7536578 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.76 kB
total pressure = 1.01 kB
Total+kin. 9.871 -16.266 9.414 -11.446 -9.638 9.322
energy-cutoff : 400.00
volume of cell : 866.69
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.76172 3.97791 10.59225 0.415703 0.475215 -0.020993
1.56917 1.77374 1.27449 -0.192577 -0.247110 0.173560
3.65854 3.87727 2.59313 -0.544081 1.161097 -0.487878
1.50108 1.71635 3.91401 0.502918 0.833583 1.824010
3.99443 4.03333 5.17950 -0.917155 0.475607 1.887750
1.61095 1.80375 6.59359 -0.658318 -0.488245 0.944306
3.81027 3.94161 7.91296 1.064142 -1.278129 -0.424780
1.51462 1.94723 9.24374 1.494620 -1.090434 -0.756696
4.52776 8.79234 10.47700 0.873420 -0.688825 0.593888
1.76338 6.21339 1.24492 0.330301 -0.311342 1.286859
4.01530 8.21275 2.57258 1.047932 1.342802 0.343988
1.92621 6.27110 3.92039 -0.570145 -0.155404 0.110456
4.63461 8.80994 5.20228 0.600359 0.316543 0.531945
1.98954 6.03945 6.46300 -1.156217 0.547875 1.239334
4.02623 8.35194 7.88431 0.760784 -0.356182 0.349912
2.07885 6.33488 9.25892 -0.538686 0.342948 2.088370
8.84119 4.52450 10.55414 0.405083 0.682982 0.508450
5.90548 2.27225 1.46431 0.418115 0.149540 -1.513236
8.28355 4.00818 2.57286 -0.679691 0.157592 -1.124953
5.93020 1.91733 4.02697 0.095170 -1.469541 -0.335228
8.78530 4.45255 5.21736 -1.021434 0.569968 -0.455951
6.12025 1.98448 6.66068 -1.742212 -0.709762 1.641846
8.14735 4.05457 7.80780 -2.563275 -0.815509 0.882225
5.80645 1.80900 9.33537 0.821773 0.024947 -1.618189
9.50699 8.98495 10.69752 -1.839157 1.001929 0.437499
5.76149 6.12079 0.95855 0.892123 0.242285 -1.230422
9.17258 9.03957 2.84712 0.829237 -0.639132 0.571859
6.99533 6.82216 3.61330 -0.840173 -1.086570 0.395083
9.20376 9.03494 5.39547 1.294107 1.515740 0.880094
6.06894 6.20807 6.11614 -0.439233 -0.445132 2.243456
8.84971 9.00844 8.17750 2.507870 -0.929042 -1.809045
6.90705 6.63707 8.85277 -0.117527 0.214064 2.792633
0.59920 0.94669 5.28337 0.662452 -0.091991 0.696474
2.75370 4.68384 1.26830 0.256003 -0.379173 -0.356881
4.44163 2.99223 1.19625 -0.658563 -0.228420 0.686319
2.46824 2.55642 10.56242 -0.678442 0.259063 0.365554
0.70276 0.94301 2.65889 0.492117 0.390239 -1.604782
2.93930 4.79032 3.87414 0.780860 -0.876506 1.516749
4.47641 2.98107 3.95912 0.341623 0.327325 -0.330654
2.31333 2.64439 2.58843 0.810059 -1.331309 0.818331
0.76557 0.94736 10.56940 -0.686147 1.230825 0.692746
2.97526 4.69682 6.49876 0.159288 -0.158720 0.259242
4.57894 3.08028 6.57893 0.627626 -0.308565 -1.200677
2.23691 2.58465 5.27203 0.536195 -0.127593 -1.459999
0.73542 1.27436 7.95038 -0.056425 -0.015013 -0.637198
2.93188 4.70708 9.28150 -0.299565 1.340722 0.774415
4.53954 2.99734 9.24784 0.343290 0.371355 1.583749
2.51832 2.68581 7.91211 -1.167637 0.043361 -0.100613
0.94698 5.37137 5.20748 -0.412809 -1.847882 -0.177553
2.79907 0.41436 1.22300 0.037020 -0.885135 0.339302
4.99568 7.67067 1.12245 -1.105287 -0.234560 1.093047
2.82627 6.97614 10.68663 -0.174959 -0.264305 -1.405504
0.94158 5.67399 2.69307 0.251981 0.079765 -1.924490
2.66926 0.33642 3.91900 0.686304 -0.601385 -0.816028
5.21299 7.83749 3.78245 -0.931466 0.432024 0.056296
2.81601 7.08575 2.66431 1.368765 -0.256239 -0.751123
0.90711 5.56359 10.56581 0.016346 -0.410250 0.660703
2.77773 0.42199 6.51501 -0.154314 0.230946 0.295862
4.98626 7.71107 6.52303 0.265177 -0.376193 -1.798749
2.71124 6.83662 5.30093 1.546537 1.710030 -1.738007
1.21168 5.44026 8.02129 -1.178035 0.257058 -2.480662
2.64489 0.38142 9.21475 -0.200406 -0.029815 -1.600644
5.08408 7.81931 9.11267 -1.072510 -0.303939 -0.485532
2.76520 7.11807 7.79069 0.445065 -0.537650 1.624258
5.05648 0.85169 5.14566 1.030459 0.632288 0.034338
7.69929 4.77217 1.06635 -0.688328 0.043018 1.569425
0.34054 3.07708 1.26240 -0.349937 -0.183232 -0.321621
6.67790 2.50249 10.63104 -0.638922 0.488246 2.274279
5.37111 1.16817 2.53082 0.750890 -0.498103 0.504785
7.81821 5.15402 3.80555 1.078610 -0.473589 1.339368
9.21265 3.30455 3.92211 -1.045969 1.285204 0.511005
6.79319 3.00645 2.71015 1.275929 0.474947 -0.453789
5.09374 0.65204 10.32748 -0.554274 0.736214 0.915590
7.64406 5.03498 6.45399 0.468655 0.146646 -1.531510
9.18392 3.49829 6.63615 2.095452 -0.772931 -0.739852
6.69535 2.68512 5.32298 -0.060626 1.000069 -1.735891
5.35960 1.02758 7.85411 0.698818 1.253553 0.139682
7.94599 5.16280 9.12334 -0.690560 -0.127027 -1.250035
0.34886 3.24041 9.27838 -0.457239 -0.281658 -0.237592
6.87019 2.94659 7.93977 0.542752 0.541212 -0.081166
5.14267 5.24363 5.24152 0.531495 0.345899 -0.277441
7.87919 8.56641 0.58893 -0.429313 -0.079677 -0.287487
0.89150 7.87285 1.39465 1.206535 -0.886242 0.326311
6.84535 6.73430 10.46422 -0.141332 0.212799 -0.202993
6.19412 6.00076 2.49901 -0.662431 0.500249 -1.112765
7.49268 0.78500 4.07189 -0.738951 -0.141608 -0.709699
0.95059 7.91676 4.02414 -0.083343 -0.287719 -0.108822
7.88481 7.85684 2.83284 0.219080 0.437997 -0.632660
4.88818 5.11640 0.12066 -0.084840 -0.682365 -0.645747
7.51112 0.75169 6.58383 -0.945287 -0.215095 -0.219945
9.38322 7.55484 6.16938 -1.061662 -1.037867 1.652339
7.08592 7.11305 5.23103 -0.283738 0.140466 -0.886181
6.05625 5.97119 7.72749 -0.167826 0.289707 -0.671916
7.55279 0.93249 9.24213 0.578012 -0.726569 0.773059
0.79333 7.67157 9.48358 0.787349 -0.465192 -1.014744
7.77135 7.73817 8.09229 0.129003 -0.184858 -0.159727
6.98083 8.91040 0.24671 0.047518 0.069424 -0.209577
1.30510 4.42893 8.08923 0.306348 1.063884 0.210881
7.85446 0.89319 1.72305 -0.863875 1.269583 -0.507609
1.18345 8.41367 7.51747 -1.674313 0.566346 0.698748
4.76621 4.86254 2.55132 -0.753491 -0.956266 0.005250
4.80633 4.96849 8.03275 -1.133006 -0.748791 -0.017533
7.79266 8.14919 1.56239 -0.510730 -0.320426 -0.675054
8.62007 7.23745 6.79418 0.897148 0.819162 -0.803489
-----------------------------------------------------------------------------------
total drift: 0.007978 0.000127 0.004317
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.6470443995 eV
energy without entropy= -741.6728123287 energy(sigma->0) = -741.65563371
d Force = 0.7764918E+00[-0.838E+01, 0.993E+01] d Energy = 0.7218797E+00 0.546E-01
d Force =-0.2231909E+02[-0.756E+02, 0.309E+02] d Ewald =-0.4995441E+02 0.276E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 410068 2
maximum distance moved by ions : 0.93E-02
--------------------------------------- Ionic step 3754 -------------------------------------------
RANDOM_SEED = 569612804 410710 2
--------------------------------------- Ionic step 3755 -------------------------------------------
RANDOM_SEED = 569612804 411352 2
--------------------------------------- Ionic step 3756 -------------------------------------------
RANDOM_SEED = 569612804 411994 2
--------------------------------------- Ionic step 3757 -------------------------------------------
RANDOM_SEED = 569612804 412636 2
--------------------------------------- Ionic step 3758 -------------------------------------------
RANDOM_SEED = 569612804 413278 2
--------------------------------------- Ionic step 3759 -------------------------------------------
RANDOM_SEED = 569612804 413920 2
--------------------------------------- Ionic step 3760 -------------------------------------------
RANDOM_SEED = 569612804 414562 2
--------------------------------------- Ionic step 3761 -------------------------------------------
RANDOM_SEED = 569612804 415204 2
--------------------------------------- Ionic step 3762 -------------------------------------------
RANDOM_SEED = 569612804 415846 2
--------------------------------------- Ionic step 3763 -------------------------------------------
--------------------------------------------
Iteration 3763( 1) number of electron 519.9999886 magnetization
--------------------------------------------
Iteration 3763( 2) number of electron 519.9999886 magnetization
--------------------------------------------
Iteration 3763( 3) number of electron 519.9999886 magnetization
--------------------------------------------
Iteration 3763( 4) number of electron 520.0000023 magnetization
--------------------------------------------
Iteration 3763( 5) number of electron 520.0000021 magnetization
--------------------------------------------
Iteration 3763( 6) number of electron 520.0000018 magnetization
--------------------------------------------
Iteration 3763( 7) number of electron 520.0000019 magnetization
--------------------------------------------
Iteration 3763( 8) number of electron 520.0000018 magnetization
--------------------------------------------
Iteration 3763( 9) number of electron 520.0000019 magnetization
--------------------------------------------
Iteration 3763( 10) number of electron 520.0000019 magnetization
--------------------------------------------
Iteration 3763( 11) number of electron 520.0000019 magnetization
--------------------------------------------
Iteration 3763( 12) number of electron 520.0000019 magnetization
--------------------------------------------
Iteration 3763( 13) number of electron 520.0000019 magnetization
--------------------------------------------
Iteration 3763( 14) number of electron 520.0000019 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 6.9252696 -17.4674096 -2.3544668 4.8243080 -0.9268176 -0.9757970
in kB 12.7647561 -32.1961797 -4.3397869 8.8922337 -1.7083235 -1.7986029
external PRESSURE = -7.9237369 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.68 kB
total pressure = -1.24 kB
Total+kin. 18.481 -25.809 3.609 9.167 -0.240 -1.791
energy-cutoff : 400.00
volume of cell : 869.23
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.81558 3.97564 10.63072 -2.058620 -0.250563 -1.049408
1.57748 1.79033 1.36511 -0.049181 0.292468 -1.491648
3.67833 3.90104 2.66619 -1.857725 -1.785732 -0.895336
1.47845 1.74519 3.98775 0.958493 0.015628 -0.437138
3.98370 4.08042 5.25427 1.747968 -0.786967 -1.959489
1.61033 1.81421 6.61909 -0.091384 0.205831 -0.761738
3.83634 3.82477 7.88549 -0.215446 -0.529652 0.920121
1.63440 1.92085 9.23377 -1.358163 -0.737581 1.671534
4.52740 8.81182 10.44764 0.707326 0.288107 0.290367
1.80939 6.09953 1.29347 2.023085 2.575695 -0.965463
4.09509 8.31974 2.55762 -0.963236 -0.559694 0.777049
1.97760 6.22934 3.98603 -0.234760 0.876075 -2.929698
4.68920 8.79434 5.15823 -0.485035 0.389479 0.151279
1.98848 6.05515 6.50414 1.156184 1.544993 -0.921471
4.09662 8.32433 7.81588 0.044624 0.053378 -0.001831
2.04205 6.39046 9.32925 0.075364 -0.547897 -0.221653
8.85792 4.51613 10.58015 0.022706 -0.878621 0.180311
5.91350 2.29164 1.42849 -0.971745 -0.463117 0.979462
8.23498 3.93675 2.50351 0.215712 1.588775 0.199685
5.94007 1.83134 3.98330 -0.056976 0.074190 1.329586
8.78953 4.44914 5.18012 -1.219472 0.269702 -0.287613
6.06610 1.95388 6.65887 0.091515 -0.206780 -1.574904
8.15092 4.00943 7.74577 -0.918380 -0.580002 -0.045955
5.91891 1.81183 9.29721 -0.204427 -0.212797 0.838386
9.50515 8.99563 10.69823 0.087998 0.202275 0.751307
5.72034 6.14420 0.90568 -0.525650 -0.747367 0.302962
9.14901 9.03504 2.79334 0.254173 -0.894849 -1.003054
7.02593 6.73414 3.58983 -0.254520 -0.186212 0.026981
9.26066 9.05322 5.36988 -0.267351 0.795743 0.330087
6.12233 6.21833 6.15449 -0.305872 -0.126611 1.019870
8.87900 8.93201 8.14621 -1.278328 0.417033 0.521731
6.92964 6.56692 8.97231 0.031884 0.613076 -0.852885
0.68410 0.90056 5.41354 -0.615040 0.186286 -1.171778
2.77921 4.63594 1.25523 0.371751 0.039646 0.654836
4.39209 2.91385 1.18609 0.402300 0.705370 1.283567
2.42310 2.64187 10.62515 0.198919 -0.619671 -0.729204
0.69293 1.01425 2.60064 -0.173846 -0.398488 1.531903
2.91458 4.68477 3.95203 0.252325 1.959751 0.739800
4.48844 3.01473 3.97805 0.993910 0.245768 -0.078014
2.31432 2.61877 2.72722 0.668032 -0.374016 -1.726496
0.69044 0.96448 0.02617 -0.257913 -0.456452 -1.128336
2.97997 4.64937 6.39905 -1.810887 1.094741 2.849140
4.69949 3.07903 6.54274 -1.528561 -0.070870 0.507167
2.28643 2.63345 5.15946 -0.811318 -1.522073 2.699145
0.75834 1.26781 7.98145 -0.150681 0.018834 -0.807706
2.93875 4.79537 9.34948 -0.806427 -0.047419 -0.744556
4.61171 3.01796 9.29605 -0.432211 0.546270 -0.288841
2.43767 2.72405 7.90353 1.700602 0.790584 -0.006094
0.96085 5.37006 5.21825 0.126703 -0.571634 -0.350779
2.84740 0.45754 1.22766 -0.270116 -0.444371 0.218316
4.94026 7.69264 1.06053 0.166786 -0.872493 0.468000
2.73018 7.03674 10.66252 1.020769 -0.519759 0.769638
1.01406 5.69627 2.62633 -0.801030 -0.825760 2.198078
2.71242 0.32572 3.91788 -0.606841 0.297897 -1.066003
5.19087 7.86763 3.78838 0.108736 0.065139 -0.629860
2.96861 7.03488 2.59649 0.193379 -0.342855 0.558435
0.89937 5.53834 10.64575 0.008733 0.287369 -0.448020
2.83910 0.51881 6.46553 0.921066 -1.662858 1.759389
4.92519 7.61989 6.41597 0.516965 1.533501 -0.334660
2.70589 6.97693 5.28728 -0.102352 -1.128614 0.571106
1.11078 5.57033 7.92871 0.631923 -0.567085 -0.135785
2.60529 0.30810 9.13079 0.368135 1.000859 0.253862
5.09493 7.83253 9.12311 -0.256203 -0.386170 -0.380197
2.91211 7.06641 7.80310 -1.374332 -0.576290 1.135168
5.08602 0.82907 5.13858 0.910630 0.486714 0.375153
7.68736 4.83539 1.07123 -0.017032 -0.989751 0.972850
9.29000 3.30671 1.30563 0.666577 0.255332 -0.058339
6.71085 2.45554 10.72305 0.479773 0.783567 -1.673178
5.39292 1.21472 2.53918 0.319727 -1.233022 -0.363654
7.78874 5.10492 3.83267 0.715824 0.662811 -0.537999
9.13447 3.32985 3.96077 0.305262 -0.745127 -0.373052
6.89096 2.98951 2.63205 -1.019984 -0.612300 -0.165253
5.04136 0.75908 10.36522 0.281935 -0.054375 -0.018811
7.66232 5.01700 6.34974 0.384686 -0.682044 0.276739
9.27540 3.45009 6.60100 0.145072 0.330022 -0.178416
6.63789 2.66697 5.24662 0.619572 0.337800 0.194830
5.38278 1.01828 7.86691 0.387126 1.189129 0.783517
7.97124 5.16089 8.92945 -0.158935 0.147428 2.342944
0.35076 3.21372 9.33289 -0.764568 0.575542 -0.862914
6.84726 2.99979 7.92814 0.159599 -1.157378 0.097161
5.13847 5.33464 5.29119 -0.611407 -1.459896 -0.922194
7.86931 8.45434 0.48281 0.661603 0.102717 -0.411759
0.90719 7.87175 1.42981 0.069501 0.086229 -0.999293
6.93929 6.65127 10.56478 -0.619349 0.249619 -1.606173
6.12430 6.06085 2.46403 -0.935864 -0.463403 -1.371183
7.47537 0.73180 4.03490 0.175468 0.413969 0.049116
0.97175 7.97064 3.97092 -0.301531 -0.194655 0.628356
7.78170 7.88547 2.78759 0.927152 -0.105029 -0.628589
4.93392 5.15586 10.67209 2.457421 1.847139 1.234889
7.40349 0.71666 6.57860 0.877158 -0.642318 0.094708
9.32413 7.55754 6.14688 1.109939 0.010084 -0.117085
7.06450 7.12240 5.17417 -0.070204 -0.001863 0.127101
6.07945 6.03860 7.74500 -0.747354 -0.650767 0.081924
7.65968 0.85833 9.34336 -0.139613 -0.151026 -1.682608
0.81840 7.66308 9.40179 0.115540 0.889693 1.142059
7.73372 7.71132 8.17308 0.613849 0.625760 -0.153276
7.09487 8.90176 10.77670 -0.570554 0.247378 0.242123
1.29765 4.59684 8.15064 -0.061406 0.579560 -0.110373
7.81329 0.89995 1.57354 -0.250481 0.210960 0.753285
1.08893 8.47787 7.56284 1.092486 -0.053719 -1.044986
4.71369 4.81085 2.55264 0.935955 0.611220 -0.283594
4.55992 4.98812 7.89268 0.917921 0.727701 0.188898
7.82597 7.97658 1.38845 -0.834398 -0.128524 0.372855
8.61530 7.28384 6.74138 -0.980907 -0.133526 0.485823
-----------------------------------------------------------------------------------
total drift: 0.000227 0.004798 -0.055748
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.9047861052 eV
energy without entropy= -741.9300156571 energy(sigma->0) = -741.91319596
d Force = 0.2407818E+00[-0.882E+01, 0.930E+01] d Energy = 0.2577417E+00-0.170E-01
d Force = 0.2183880E+02[-0.339E+02, 0.776E+02] d Ewald = 0.4978683E-01 0.218E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 416488 2
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 3764 -------------------------------------------
RANDOM_SEED = 569612804 417130 2
--------------------------------------- Ionic step 3765 -------------------------------------------
RANDOM_SEED = 569612804 417772 2
--------------------------------------- Ionic step 3766 -------------------------------------------
RANDOM_SEED = 569612804 418414 2
--------------------------------------- Ionic step 3767 -------------------------------------------
RANDOM_SEED = 569612804 419056 2
--------------------------------------- Ionic step 3768 -------------------------------------------
RANDOM_SEED = 569612804 419698 2
--------------------------------------- Ionic step 3769 -------------------------------------------
RANDOM_SEED = 569612804 420340 2
--------------------------------------- Ionic step 3770 -------------------------------------------
RANDOM_SEED = 569612804 420982 2
--------------------------------------- Ionic step 3771 -------------------------------------------
RANDOM_SEED = 569612804 421624 2
--------------------------------------- Ionic step 3772 -------------------------------------------
RANDOM_SEED = 569612804 422266 2
--------------------------------------- Ionic step 3773 -------------------------------------------
--------------------------------------------
Iteration 3773( 1) number of electron 520.0000019 magnetization
--------------------------------------------
Iteration 3773( 2) number of electron 520.0000019 magnetization
--------------------------------------------
Iteration 3773( 3) number of electron 520.0000019 magnetization
--------------------------------------------
Iteration 3773( 4) number of electron 520.0000149 magnetization
--------------------------------------------
Iteration 3773( 5) number of electron 520.0000147 magnetization
--------------------------------------------
Iteration 3773( 6) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 3773( 7) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 3773( 8) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 3773( 9) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 3773( 10) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 3773( 11) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 3773( 12) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 3773( 13) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 3773( 14) number of electron 520.0000146 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -2.0728420 -10.3380889 -9.5455703 2.4604855 -2.8795642 0.6590916
in kB -3.8101498 -19.0027353 -17.5459844 4.5226883 -5.2930089 1.2114950
external PRESSURE = -13.4529565 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.41 kB
total pressure = -7.04 kB
Total+kin. 1.800 -12.756 -10.168 5.106 -5.100 2.766
energy-cutoff : 400.00
volume of cell : 871.64
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.75539 3.93374 10.61879 0.362982 2.227340 0.260056
1.58807 1.84930 1.35551 -0.164613 -1.338019 -0.302570
3.58209 3.91649 2.66573 1.435091 -1.271614 -0.398049
1.50851 1.69278 3.98125 1.162855 1.375237 1.651753
4.03019 4.12151 5.21402 -0.474474 -1.228983 1.334968
1.56199 1.81760 6.60773 0.382590 -0.620558 2.001132
3.81974 3.76155 7.93634 0.128970 1.691328 -0.701318
1.61891 1.83160 9.31429 -0.563507 0.089219 -1.742180
4.61015 8.80083 10.40966 0.087475 0.850926 0.531289
2.00154 6.16041 1.32546 -1.598807 0.587643 -0.473518
4.10653 8.32578 2.47080 0.553534 0.323915 1.246724
1.98262 6.27475 3.93945 -0.754468 0.992751 1.301371
4.64036 8.81520 5.10709 1.321544 0.136055 1.334855
1.98713 6.10679 6.54550 0.200935 -1.008851 -0.310565
4.08721 8.33035 7.85276 0.236303 -1.271626 -0.199447
2.00539 6.39020 9.32829 -0.067321 0.049477 2.881819
8.83765 4.42109 10.56298 -0.271477 1.551866 2.170855
5.87989 2.32024 1.47547 -0.499910 -1.463855 0.379970
8.29264 3.94281 2.53110 -0.174601 -0.899362 0.739878
6.04992 1.77229 4.00643 -0.436867 0.673359 -0.331649
8.73424 4.44631 5.15083 0.443597 -0.145152 0.237218
6.08430 1.87178 6.62501 -0.757189 1.313215 -0.843762
8.13893 3.97324 7.79038 0.615860 -0.208731 0.305779
5.91629 1.87036 9.35921 -0.137504 -0.181929 -0.643886
9.49438 8.97379 10.77535 -1.027009 0.545612 -1.420677
5.72389 6.18610 0.86423 -0.672670 -0.750422 -0.096634
9.22169 8.97195 2.78580 -0.526647 -0.202937 0.114078
7.01220 6.66766 3.54499 -0.736299 0.669777 -0.875016
9.22839 9.03972 5.44189 0.411836 1.120355 -1.390997
6.16270 6.13959 6.17657 -0.392181 1.158573 -2.437552
8.91394 8.90618 8.13846 0.850776 -0.507283 0.967818
6.94383 6.57266 8.91240 -0.574413 -1.204602 1.653498
0.71850 0.86471 5.30783 -1.913628 -0.738610 1.686222
2.75450 4.59987 1.28032 0.126755 0.866635 0.007476
4.38493 2.98461 1.29167 0.287110 -0.669724 -0.671833
2.46302 2.64957 10.65974 -0.854486 -1.137255 -0.910487
0.71350 0.99484 2.73270 -0.939228 -0.449298 -2.841406
2.93110 4.74646 3.98768 0.338703 0.875178 0.177362
4.57144 3.08869 3.97659 -0.181380 -0.911568 0.470271
2.38279 2.58351 2.70927 -0.120595 -0.251768 0.026494
0.73395 1.06303 10.66369 0.896381 -0.340991 0.102458
2.93063 4.72920 6.46178 0.536906 -1.350184 0.917699
4.65650 3.05655 6.57274 -0.256370 0.088111 -0.694286
2.22071 2.51682 5.32694 1.731939 0.758921 -2.439449
0.77714 1.25191 7.93182 0.014454 0.405490 0.861098
2.87606 4.81725 9.34091 -0.367662 -0.735725 0.744801
4.57613 3.08453 9.33812 0.973151 -0.655486 0.502914
2.57415 2.63378 8.02949 -1.385658 0.218904 -0.791582
0.94849 5.31765 5.11953 0.354901 1.464994 1.304770
2.84887 0.41983 1.19066 -1.070961 1.033410 0.059867
4.88375 7.68359 1.00767 1.359788 -0.710011 0.271448
2.80188 7.05488 10.72393 -0.765578 -1.138931 -1.059226
1.05073 5.73117 2.67718 0.635317 -0.159299 -1.467042
2.62800 0.31905 3.87181 1.458550 -0.344790 0.405851
5.23776 7.98587 3.70088 -0.769492 -0.277439 0.130058
3.04559 7.06007 2.55709 -1.059722 -1.404920 1.084588
0.87407 5.52742 10.72535 0.460883 0.136423 -0.727540
2.91789 0.47738 6.64567 -0.761571 0.196314 -2.012016
4.94026 7.64745 6.39101 0.830484 0.176640 -0.119830
2.73395 6.95729 5.40823 -0.210847 0.236432 -2.062415
1.06509 5.63171 7.94707 0.096068 -0.781687 0.141790
2.75914 0.36151 9.08087 -1.477555 1.349428 1.997261
5.01922 7.76700 9.13300 1.945357 -0.659527 -0.196273
2.94582 6.98931 8.04729 -0.548091 1.360179 -2.347056
5.23563 0.73043 5.14188 -0.865485 1.064078 0.854111
7.69229 4.66589 1.20367 0.105778 1.540583 -3.181685
0.34205 3.05513 1.31706 0.404108 0.068136 -0.362013
6.67136 2.58305 10.71955 0.123330 -0.196388 -0.285745
5.43348 1.08671 2.57124 0.698505 1.433815 -1.113218
7.84990 5.16178 3.69461 0.375209 -0.703186 1.076734
9.15352 3.27286 4.00546 -0.443337 0.427209 -1.242696
6.87879 2.97461 2.64515 0.041608 -0.701542 0.823301
5.09028 0.77775 10.41662 0.082394 -0.210183 -0.456300
7.64391 5.00526 6.34291 0.001222 -0.606899 0.530631
9.30404 3.49101 6.60675 -0.704206 0.045340 0.602286
6.78101 2.66956 5.25434 -0.918174 -0.535141 0.800672
5.35554 1.11035 7.90374 0.492305 0.112923 1.524858
8.05208 5.17916 9.06057 -1.658388 -0.510530 -0.665564
9.23326 3.34760 9.32195 0.988240 0.105423 0.107445
6.93149 2.89756 7.96663 -0.909306 -0.293306 -0.125656
5.15774 5.27723 5.26198 1.316757 0.906476 -0.095650
7.89574 8.35165 0.46863 -1.314241 1.178887 -0.820208
0.90936 7.94229 1.42586 1.676020 -0.795893 0.391343
6.91707 6.63736 10.50695 -0.255184 0.015425 -0.827990
5.96883 6.08610 2.41751 1.287579 0.174532 1.230481
7.51418 0.72289 4.03544 1.099481 -1.170563 0.233027
1.02031 7.87236 4.02475 -1.378187 1.108401 -0.579171
7.78430 7.83579 2.72143 0.747983 -0.475156 -0.124460
5.00714 5.16435 10.74461 -1.311725 -1.323360 -0.354405
7.37032 0.67804 6.64336 1.675304 -0.698484 -0.876657
9.22017 7.57796 6.18271 0.800858 -1.893359 0.429475
7.14750 7.06479 5.12702 -1.924478 -0.859048 0.466961
6.07714 5.97379 7.72600 -0.439908 -0.601050 1.852597
7.79467 0.83652 9.30521 -1.981987 0.615660 0.340493
9.75249 7.88930 9.49630 2.160991 -0.439224 0.288888
7.72089 7.68889 8.16440 1.249693 2.048202 -1.102017
7.19602 8.83352 10.62431 0.482903 -0.412277 1.223693
1.22203 4.67647 8.29269 0.115684 0.712891 -0.904557
7.73656 0.85273 1.58094 0.458135 0.060307 0.936236
1.21656 8.51600 7.50872 -0.680763 -0.189602 -0.057733
4.73557 4.71580 2.51024 -0.146705 0.636998 0.133612
4.51175 5.00427 7.95414 0.421707 -0.352851 0.088673
7.66446 7.87876 1.47824 0.352925 0.778306 -0.033278
8.48439 7.23052 6.75097 0.063132 0.441134 -0.262608
-----------------------------------------------------------------------------------
total drift: 0.018093 0.009255 -0.038863
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.5215550520 eV
energy without entropy= -740.5473988966 energy(sigma->0) = -740.53016967
d Force =-0.1392504E+01[-0.112E+02, 0.846E+01] d Energy =-0.1383231E+01-0.927E-02
d Force = 0.1195753E+02[-0.692E+02, 0.932E+02] d Ewald =-0.7196752E+01 0.192E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 422908 2
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 3774 -------------------------------------------
RANDOM_SEED = 569612804 423550 2
--------------------------------------- Ionic step 3775 -------------------------------------------
RANDOM_SEED = 569612804 424192 2
--------------------------------------- Ionic step 3776 -------------------------------------------
RANDOM_SEED = 569612804 424834 2
--------------------------------------- Ionic step 3777 -------------------------------------------
RANDOM_SEED = 569612804 425476 2
--------------------------------------- Ionic step 3778 -------------------------------------------
RANDOM_SEED = 569612804 426118 2
--------------------------------------- Ionic step 3779 -------------------------------------------
RANDOM_SEED = 569612804 426760 2
--------------------------------------- Ionic step 3780 -------------------------------------------
RANDOM_SEED = 569612804 427402 2
--------------------------------------- Ionic step 3781 -------------------------------------------
RANDOM_SEED = 569612804 428044 2
--------------------------------------- Ionic step 3782 -------------------------------------------
RANDOM_SEED = 569612804 428686 2
--------------------------------------- Ionic step 3783 -------------------------------------------
--------------------------------------------
Iteration 3783( 1) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 3783( 2) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 3783( 3) number of electron 520.0000146 magnetization
--------------------------------------------
Iteration 3783( 4) number of electron 519.9999729 magnetization
--------------------------------------------
Iteration 3783( 5) number of electron 519.9999730 magnetization
--------------------------------------------
Iteration 3783( 6) number of electron 519.9999730 magnetization
--------------------------------------------
Iteration 3783( 7) number of electron 519.9999730 magnetization
--------------------------------------------
Iteration 3783( 8) number of electron 519.9999730 magnetization
--------------------------------------------
Iteration 3783( 9) number of electron 519.9999730 magnetization
--------------------------------------------
Iteration 3783( 10) number of electron 519.9999730 magnetization
--------------------------------------------
Iteration 3783( 11) number of electron 519.9999730 magnetization
--------------------------------------------
Iteration 3783( 12) number of electron 519.9999730 magnetization
--------------------------------------------
Iteration 3783( 13) number of electron 519.9999730 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -1.0531609 -22.8668689 -13.3183648 6.1907807 -1.3544897 3.7525300
in kB -1.9334786 -41.9808603 -24.4509388 11.3655394 -2.4866825 6.8892003
external PRESSURE = -22.7884259 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.41 kB
total pressure = -15.38 kB
Total+kin. 5.575 -33.266 -18.447 11.178 -0.996 6.546
energy-cutoff : 400.00
volume of cell : 872.70
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.74920 4.06309 10.63747 0.149544 -1.583821 0.293166
1.56924 1.74190 1.35340 0.276992 1.104018 -1.940981
3.58135 3.86182 2.68438 2.203910 0.487295 0.420279
1.53472 1.68304 3.97158 -0.395660 0.194769 0.266356
4.05048 4.12606 5.21765 0.027714 -0.889916 0.255848
1.58193 1.76917 6.62200 0.321893 0.539893 -0.291175
3.80409 3.80059 7.93811 1.144938 2.179802 1.102580
1.53831 1.84767 9.25730 0.821279 1.824777 1.782171
4.67490 8.79912 10.38981 0.167532 -0.650147 1.376466
2.03999 6.20679 1.32984 -1.342678 1.106800 -0.455455
4.05675 8.36747 2.50190 0.026929 0.068969 -0.558380
1.91184 6.34092 3.92732 -1.142016 -1.336730 -1.193107
4.67272 8.73020 5.14160 1.151089 1.684698 -0.324106
1.99796 6.07262 6.48021 -0.720674 0.227510 0.968938
4.04072 8.30201 7.91102 0.848132 -1.217943 -0.548179
1.93555 6.35067 9.51139 -0.061055 -2.157903 -2.594640
8.86285 4.42351 10.63291 -0.303100 0.413592 0.248859
5.83010 2.21725 1.38448 0.515055 0.778621 1.103899
8.25448 3.89709 2.52942 -1.167203 0.386094 -0.789676
6.12746 1.71820 3.99852 -1.002224 1.243018 -1.090857
8.72853 4.39171 5.17836 -0.001273 0.473957 0.379777
6.00722 1.85796 6.64407 -0.181063 0.330106 0.091073
8.10481 3.98914 7.85783 -1.146596 -1.116228 -0.154788
5.87071 1.84533 9.35207 1.510373 1.440603 0.216430
9.47090 8.99994 10.71530 0.188069 -0.444805 0.330805
5.73781 6.12552 0.80323 2.585273 2.939525 1.726751
9.21967 8.86133 2.78150 0.328056 1.337218 -2.587450
6.99790 6.69303 3.45112 -0.917639 -1.205946 1.227520
9.18601 8.99201 5.39006 0.305995 -1.326583 1.015097
6.17356 6.15662 6.14996 -0.116890 -0.160732 1.646946
8.96037 8.86586 8.12273 -1.209497 -0.351403 1.163158
6.91932 6.54832 8.95273 0.690524 1.341227 -1.935864
0.61024 0.77399 5.35319 2.558067 2.340001 0.434637
2.79656 4.64833 1.30730 0.157212 0.519308 -0.364580
4.39698 3.00754 1.25512 -0.249896 -0.672975 -0.017061
2.41256 2.61651 10.61113 -0.240016 -0.171483 0.423077
0.73677 0.88416 2.63103 0.643808 1.247158 0.479275
2.95313 4.78409 4.02969 -0.068408 -0.211598 -0.158227
4.51623 2.95945 3.99652 0.220321 0.191804 0.421550
2.32860 2.63633 2.74317 -0.398784 -1.555529 -1.390734
0.72729 1.08601 10.62091 -0.926524 -1.203129 0.353078
2.95866 4.68369 6.59808 0.424215 0.278343 -1.502220
4.59418 3.08202 6.58555 0.580641 -0.708959 -0.818724
2.25231 2.56456 5.21720 -0.867713 -1.858907 1.964926
0.73633 1.18705 7.96601 0.361781 0.220666 -0.665370
2.86492 4.81305 9.43400 -0.280846 0.176260 -0.287187
4.64594 3.08986 9.38438 -0.883491 -0.159199 0.108446
2.50144 2.71297 8.03511 -1.394780 -1.470445 -1.159069
0.91075 5.38503 5.14958 0.419359 -1.082277 0.360566
2.79447 0.46667 1.17172 0.685740 -1.146227 0.994118
5.01231 7.69679 0.97183 -1.257053 0.221220 1.157515
2.83786 7.01348 10.68861 1.343398 -0.329840 1.182537
1.07195 5.74056 2.55966 -0.439115 -0.529387 1.800988
2.67481 0.27993 3.83278 -0.144298 0.895373 1.613807
5.22535 8.05388 3.62902 1.282330 -1.587131 0.945263
2.96980 7.07757 2.62876 0.852660 -0.054109 -0.425568
0.88918 5.52974 10.71415 0.743843 0.046429 -0.104557
2.87193 0.43536 6.60432 -0.446571 -0.072553 -0.418247
5.05558 7.67678 6.39718 -0.563191 -0.580312 0.595776
2.73467 6.88261 5.23464 1.086706 1.023004 1.702359
1.09564 5.50409 7.95055 -0.125572 0.980734 -0.964949
2.72688 0.41288 9.26715 -0.126072 -1.194735 -1.918529
5.24558 7.77568 9.07939 -2.717274 1.177822 -0.375654
2.79982 7.05015 7.94346 0.984176 0.952814 -0.219692
5.21811 0.78954 5.19070 -0.879247 -0.200536 0.328444
7.66526 4.78324 1.08041 1.121855 -1.328948 0.808852
0.34838 3.07335 1.31184 -0.800520 0.434232 0.054660
6.72335 2.54158 10.74171 -0.277364 -0.607111 -1.289825
5.56560 1.01178 2.42538 -0.394964 0.019714 1.530977
7.83918 5.11453 3.74337 0.415762 -0.386023 -0.133991
9.14126 3.20842 3.97910 -0.675875 0.485057 -0.460133
6.79377 2.96916 2.63455 0.939080 -0.336433 0.441940
5.15223 0.69534 10.38860 0.088443 1.295458 0.618461
7.62493 4.97778 6.40249 0.553501 -0.292856 -0.761337
9.26222 3.48798 6.68500 0.516380 -0.884712 -0.616003
6.80737 2.57150 5.33472 -0.818285 0.025858 -0.674223
5.32891 1.08024 8.00164 -0.006532 -0.108876 -2.113956
7.92299 5.12958 9.09404 -0.276498 -0.302898 0.270792
9.25750 3.38269 9.33126 -0.092490 -0.272943 -0.288560
6.78804 2.90711 7.92154 1.371709 0.107246 0.460369
5.25649 5.27148 5.18839 -0.933065 -0.713002 0.121928
7.89680 8.48506 0.45044 -1.438873 -0.894450 2.066716
1.01354 7.91097 1.36107 -0.337048 0.506904 0.276618
6.94907 6.72197 10.51421 -0.651092 -0.272830 0.379505
5.99419 6.00893 2.35646 1.406379 0.990213 1.841605
7.56820 0.65483 4.03297 -1.409000 0.638289 -0.880980
0.87661 7.83170 4.00445 1.132565 0.029481 -0.014688
7.90244 7.78962 2.73940 -1.016980 -0.965248 -1.413734
4.94777 5.09093 0.09401 -2.332188 -2.658524 -2.335611
7.45281 0.52544 6.61668 -0.521178 1.365375 -0.772313
9.34855 7.48256 6.10742 -0.137539 -0.694296 1.365224
7.03565 7.03270 5.08072 0.239412 0.475300 -1.102817
6.06868 5.87942 7.77352 -0.438602 0.544863 -1.021870
7.62093 0.76026 9.27318 0.869470 0.511129 -0.271675
0.80807 7.58952 9.61581 -0.633528 2.126025 -1.353326
7.71535 7.72072 8.08813 0.272605 -1.546040 0.682736
7.11150 8.96045 10.76218 0.302321 -0.164429 0.419518
1.16946 4.51371 7.90355 0.496511 0.446659 0.402373
7.81456 0.87155 1.68730 0.322819 -0.488171 0.580412
1.16643 8.25447 7.56629 0.184608 0.263242 0.160610
4.71588 4.80500 2.69001 -0.866407 -0.772037 -0.349093
4.59835 5.02590 8.17186 -0.619729 -1.251394 -0.516601
7.71229 7.92188 1.42026 0.512280 1.189326 -0.997019
8.66576 7.19762 6.78688 0.024041 0.331102 -0.323146
-----------------------------------------------------------------------------------
total drift: -0.016883 -0.013809 0.019849
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.1000660086 eV
energy without entropy= -741.1244593358 energy(sigma->0) = -741.10819712
d Force = 0.7262994E+00[-0.104E+02, 0.118E+02] d Energy = 0.5785110E+00 0.148E+00
d Force = 0.2313194E+01[-0.960E+02, 0.101E+03] d Ewald =-0.3421345E+01 0.573E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 429328 2
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 3784 -------------------------------------------
RANDOM_SEED = 569612804 429970 2
--------------------------------------- Ionic step 3785 -------------------------------------------
RANDOM_SEED = 569612804 430612 2
--------------------------------------- Ionic step 3786 -------------------------------------------
RANDOM_SEED = 569612804 431254 2
--------------------------------------- Ionic step 3787 -------------------------------------------
RANDOM_SEED = 569612804 431896 2
--------------------------------------- Ionic step 3788 -------------------------------------------
RANDOM_SEED = 569612804 432538 2
--------------------------------------- Ionic step 3789 -------------------------------------------
RANDOM_SEED = 569612804 433180 2
--------------------------------------- Ionic step 3790 -------------------------------------------
RANDOM_SEED = 569612804 433822 2
--------------------------------------- Ionic step 3791 -------------------------------------------
RANDOM_SEED = 569612804 434464 2
--------------------------------------- Ionic step 3792 -------------------------------------------
RANDOM_SEED = 569612804 435106 2
--------------------------------------- Ionic step 3793 -------------------------------------------
--------------------------------------------
Iteration 3793( 1) number of electron 519.9999730 magnetization
--------------------------------------------
Iteration 3793( 2) number of electron 519.9999730 magnetization
--------------------------------------------
Iteration 3793( 3) number of electron 519.9999730 magnetization
--------------------------------------------
Iteration 3793( 4) number of electron 519.9999926 magnetization
--------------------------------------------
Iteration 3793( 5) number of electron 519.9999929 magnetization
--------------------------------------------
Iteration 3793( 6) number of electron 519.9999931 magnetization
--------------------------------------------
Iteration 3793( 7) number of electron 519.9999930 magnetization
--------------------------------------------
Iteration 3793( 8) number of electron 519.9999930 magnetization
--------------------------------------------
Iteration 3793( 9) number of electron 519.9999930 magnetization
--------------------------------------------
Iteration 3793( 10) number of electron 519.9999930 magnetization
--------------------------------------------
Iteration 3793( 11) number of electron 519.9999930 magnetization
--------------------------------------------
Iteration 3793( 12) number of electron 519.9999930 magnetization
--------------------------------------------
Iteration 3793( 13) number of electron 519.9999930 magnetization
--------------------------------------------
Iteration 3793( 14) number of electron 519.9999930 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 5.6886996 -18.8279965 -25.4845317 10.1584469 -3.9130355 6.4065294
in kB 10.4414079 -34.5581251 -46.7759612 18.6454719 -7.1822391 11.7589592
external PRESSURE = -23.6308928 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.29 kB
total pressure = -17.34 kB
Total+kin. 17.034 -27.712 -41.336 17.991 -7.740 11.907
energy-cutoff : 400.00
volume of cell : 872.90
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.73552 3.94527 10.67771 0.053515 1.146610 -0.776464
1.54314 1.73065 1.23186 -1.130632 -0.838100 1.230195
3.54344 3.82510 2.70664 1.764197 0.503908 -0.577553
1.55710 1.68599 3.94723 -0.698852 0.435728 0.710975
4.05350 4.05030 5.24862 0.105226 -0.049119 -1.156565
1.55120 1.76517 6.61740 0.644965 -0.316071 -0.134413
3.80214 3.85542 7.91232 -1.604822 -1.285224 0.537428
1.53443 2.05019 9.24322 -0.616479 -3.025583 -1.106613
4.68761 8.79716 10.41665 -1.070657 -0.261986 1.062203
1.96292 6.25316 1.35135 -0.413368 0.469449 -0.483070
4.00162 8.36392 2.56433 1.874455 -0.757042 0.057039
1.86428 6.26727 3.95119 0.730388 0.291539 -0.477960
4.70723 8.81172 5.09182 0.031221 -1.700359 2.157466
1.98646 6.03765 6.45759 0.609749 1.813734 1.109477
4.03986 8.28288 7.84775 -0.075190 0.730682 -1.083284
1.94895 6.30592 9.46142 1.663939 0.344894 -1.074497
8.86445 4.47509 10.64735 0.487055 0.122838 0.034511
5.85492 2.17850 1.37841 0.339798 -0.437161 -0.829735
8.16314 3.90343 2.48917 0.897104 0.819660 0.720981
6.09173 1.70872 3.96673 -1.276589 0.408564 0.087239
8.74578 4.42361 5.18207 -0.795078 -1.479687 -0.091101
5.94667 1.89066 6.63219 -0.421653 -0.476681 -0.424006
8.04146 3.92811 7.87272 0.938527 -0.249269 -1.729577
5.83109 1.88109 9.34922 0.976907 -0.482955 -1.673936
9.46678 8.95793 10.63975 -1.736063 -0.921730 0.565043
5.76556 6.14213 0.81396 -1.053133 -0.051103 0.060278
9.23992 8.88158 2.66053 -0.265865 -0.178968 0.870732
6.95164 6.59402 3.48832 1.447379 2.214979 1.712725
9.19829 8.93610 5.39116 1.135966 0.813526 -0.807383
6.16081 6.14120 6.15196 -1.556553 -0.053087 0.699487
8.88793 8.80039 8.09008 -0.200532 0.285654 0.572603
6.84716 6.53400 8.93653 0.231128 0.820147 -0.866050
0.74618 0.84212 5.38459 -2.980966 -1.251399 -1.264908
2.87316 4.70028 1.29239 -0.491093 -1.008608 0.637267
4.34270 2.74653 1.07276 0.281571 1.248237 1.576349
2.33330 2.61207 10.64226 0.480255 0.440018 -0.790223
0.76742 0.93316 2.62370 -0.384978 -0.338495 0.585648
2.90482 4.74653 4.00700 1.076021 -0.717553 -0.446649
4.52260 2.92950 4.01777 -0.662915 0.058871 -0.555768
2.30422 2.53816 2.59176 1.192486 1.038264 0.739277
0.61346 1.02770 10.68595 1.867428 1.671542 -0.301897
3.04200 4.69512 6.47836 -0.515467 0.481976 0.475412
4.57453 3.03483 6.56064 0.381241 -0.252733 0.492945
2.21714 2.51879 5.25563 0.608918 0.558686 -0.355164
0.76810 1.22112 7.96621 -0.336718 0.593964 1.166560
2.86450 4.74911 9.35535 -0.143853 -0.691033 0.715047
4.56705 3.05321 9.37616 -0.791206 -0.364846 -0.783789
2.39634 2.72287 7.84799 1.717310 1.057541 1.836757
0.94160 5.35766 5.18781 0.298129 -1.117484 -0.251470
2.75616 0.38765 1.24038 -0.179423 0.862201 -1.000792
5.01362 7.73341 1.09408 -0.183676 -0.875766 -0.880908
2.86620 6.95770 10.74402 0.157949 -0.093120 -0.915268
1.00257 5.65273 2.61069 0.925458 0.411148 0.360592
2.72975 0.34455 3.90858 -0.598597 0.105695 -1.093039
5.26192 7.96867 3.67217 -1.116635 -0.155429 -0.316122
2.96251 7.06123 2.63080 -0.469655 -0.607169 0.388496
1.01327 5.54162 10.71020 -1.911637 -1.235003 -0.027272
2.77877 0.39329 6.53247 1.091610 -0.226676 0.484782
5.03108 7.65030 6.34286 -0.522338 -0.046660 0.966321
2.77502 6.90687 5.27339 -0.984430 -0.529747 -0.680162
1.18267 5.44706 7.92381 -0.723861 0.466646 0.100664
2.73527 0.34915 9.19968 -0.891404 1.270762 0.302196
5.16819 7.91239 9.04686 0.860203 -2.070418 -0.011166
2.76894 7.17453 7.87709 0.005643 -1.788565 0.624243
5.07672 0.82350 5.19635 2.001025 1.202123 -0.067939
7.73764 4.86185 1.09186 -1.263340 0.014844 0.207516
9.26225 3.30875 1.29791 0.987343 -1.169789 -0.656939
6.78101 2.39538 10.65030 -0.621972 1.408482 2.111274
5.56490 0.96152 2.45587 -0.214713 1.246393 0.407418
7.78658 5.08181 3.79576 0.225309 0.131856 -0.284831
9.06826 3.24983 3.91840 0.332044 -0.039436 0.123845
6.78167 2.95787 2.60389 -0.082209 -0.267630 -0.284690
5.16230 0.75272 10.43025 -0.821260 -0.040884 0.126507
7.64202 4.99798 6.40177 0.096187 -0.283507 -0.008860
9.27205 3.44434 6.67188 -1.405779 0.256764 -0.538976
6.68885 2.54752 5.32591 0.505080 0.803285 -0.844529
5.33742 1.05219 7.90834 0.199138 0.565212 0.903382
7.89013 5.09014 9.05052 -0.350142 0.751484 1.669639
9.27667 3.39634 9.35456 -0.455356 0.441574 -0.329775
6.73367 2.95901 7.99820 0.415409 -0.893684 -0.481464
5.29228 5.16294 5.15372 -0.084170 0.340793 0.813571
7.90830 8.53713 0.57664 -1.647235 1.332145 -1.895820
0.96270 7.87156 1.35123 1.209726 -0.595029 -0.063641
6.92763 6.83156 10.50937 -0.952395 -1.302205 -0.518802
6.05763 5.95941 2.38824 -1.419405 -0.609174 -1.574835
7.51152 0.70942 3.94631 1.017051 -1.364848 1.214310
0.82985 7.81068 3.99325 0.638725 0.793443 0.620896
7.92974 7.64050 2.63905 -1.201003 -0.717233 1.069897
4.90264 5.16701 10.69691 2.543579 1.021715 0.857325
7.41123 0.53007 6.56084 -0.006054 -0.025022 -0.581914
9.46162 7.37964 6.18661 -1.195201 0.581013 0.570484
6.95569 7.08834 5.07827 1.609524 -0.365796 -0.625530
5.93509 5.89605 7.78081 0.503724 0.336769 -0.969464
7.65833 0.76158 9.21018 -0.020886 -0.565257 0.018499
0.83206 7.62257 9.55581 -0.223745 0.279864 -0.860335
7.75403 7.56625 8.07352 0.265738 -0.170365 -0.118305
7.05584 9.06573 0.22558 1.046030 -1.147705 0.424421
1.19914 4.44807 8.07372 0.507140 1.057872 -0.365402
7.96770 0.83597 1.61813 -0.758680 0.872586 0.299863
1.15745 8.42092 7.56191 -0.134699 0.094649 0.106931
4.81682 4.62952 2.58944 -1.222283 -0.966424 -0.214897
4.53170 4.96420 8.13418 1.272920 0.928009 -0.180506
7.71397 7.93347 1.52862 0.101276 0.129477 -0.336141
8.67834 7.05962 6.75363 0.536402 0.389755 -0.424965
-----------------------------------------------------------------------------------
total drift: 0.004264 0.008754 -0.008645
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.1999304528 eV
energy without entropy= -741.2359543152 energy(sigma->0) = -741.21193841
d Force = 0.1566241E+00[-0.986E+01, 0.102E+02] d Energy = 0.9986444E-01 0.568E-01
d Force =-0.2441117E+01[-0.890E+02, 0.841E+02] d Ewald =-0.6331551E+00-0.181E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 435748 2
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 3794 -------------------------------------------
RANDOM_SEED = 569612804 436390 2
--------------------------------------- Ionic step 3795 -------------------------------------------
RANDOM_SEED = 569612804 437032 2
--------------------------------------- Ionic step 3796 -------------------------------------------
RANDOM_SEED = 569612804 437674 2
--------------------------------------- Ionic step 3797 -------------------------------------------
RANDOM_SEED = 569612804 438316 2
--------------------------------------- Ionic step 3798 -------------------------------------------
RANDOM_SEED = 569612804 438958 2
--------------------------------------- Ionic step 3799 -------------------------------------------
RANDOM_SEED = 569612804 439600 2
--------------------------------------- Ionic step 3800 -------------------------------------------
RANDOM_SEED = 569612804 440242 2
--------------------------------------- Ionic step 3801 -------------------------------------------
RANDOM_SEED = 569612804 440884 2
--------------------------------------- Ionic step 3802 -------------------------------------------
RANDOM_SEED = 569612804 441526 2
--------------------------------------- Ionic step 3803 -------------------------------------------
--------------------------------------------
Iteration 3803( 1) number of electron 519.9999930 magnetization
--------------------------------------------
Iteration 3803( 2) number of electron 519.9999930 magnetization
--------------------------------------------
Iteration 3803( 3) number of electron 519.9999930 magnetization
--------------------------------------------
Iteration 3803( 4) number of electron 519.9999477 magnetization
--------------------------------------------
Iteration 3803( 5) number of electron 519.9999475 magnetization
--------------------------------------------
Iteration 3803( 6) number of electron 519.9999475 magnetization
--------------------------------------------
Iteration 3803( 7) number of electron 519.9999476 magnetization
--------------------------------------------
Iteration 3803( 8) number of electron 519.9999476 magnetization
--------------------------------------------
Iteration 3803( 9) number of electron 519.9999475 magnetization
--------------------------------------------
Iteration 3803( 10) number of electron 519.9999475 magnetization
--------------------------------------------
Iteration 3803( 11) number of electron 519.9999475 magnetization
--------------------------------------------
Iteration 3803( 12) number of electron 519.9999475 magnetization
--------------------------------------------
Iteration 3803( 13) number of electron 519.9999475 magnetization
--------------------------------------------
Iteration 3803( 14) number of electron 519.9999475 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 0.7288379 -20.0148809 -26.8734882 13.8926302 -0.1060729 12.3558754
in kB 1.3384234 -36.7549274 -49.3499369 25.5121485 -0.1947901 22.6900827
external PRESSURE = -28.2554803 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.02 kB
total pressure = -21.24 kB
Total+kin. 7.812 -28.757 -42.766 26.141 -0.571 23.479
energy-cutoff : 400.00
volume of cell : 872.47
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.76132 3.93064 10.69104 -0.586632 0.036088 -0.621427
1.49864 1.70479 1.23260 0.746877 1.037691 0.316729
3.54199 3.78276 2.61309 1.145700 0.810568 0.794413
1.50227 1.73672 3.93389 -0.164296 0.100017 -0.950259
4.05175 3.98987 5.20979 -0.234518 1.985680 -0.227939
1.50376 1.77546 6.57548 0.705413 1.126104 0.428575
3.77188 3.87917 7.95044 -1.178030 -2.240641 -0.715215
1.45671 2.04004 9.25929 1.875421 -0.239649 0.759679
4.66807 8.72883 10.45429 -1.657194 0.872593 -0.105957
1.84954 6.24733 1.31871 1.039554 -1.062027 -0.922117
4.00410 8.26107 2.57577 0.193808 1.251559 -1.376513
1.91614 6.24604 3.89994 -0.343808 -1.427410 1.329935
4.72988 8.71149 5.12349 -0.555625 1.769499 0.518986
2.04493 6.14623 6.53671 -1.304286 -0.950291 -0.985131
4.07480 8.30869 7.81898 -0.219592 -0.053371 1.276119
2.04096 6.28064 9.44974 -1.499836 -0.609234 -1.405892
8.84321 4.47116 10.61544 -2.657906 -1.459534 0.042400
5.79715 2.07710 1.30039 0.161656 0.546629 1.449754
8.14435 3.96958 2.49332 -0.068305 -0.861696 0.643440
6.00437 1.75628 3.95621 0.510454 1.519655 -1.009267
8.68590 4.44499 5.24795 0.029833 -1.088094 -1.528336
5.88756 1.86362 6.50759 -0.553841 -1.350560 2.010425
8.01061 3.83033 7.82571 1.316877 2.376104 1.106847
5.84476 1.92273 9.27121 -0.303588 -1.075719 -0.185406
9.41049 8.93581 10.57981 1.345431 -0.201774 -0.855412
5.71019 6.08825 0.85820 1.131595 -0.685807 -0.930652
9.14833 8.83531 2.62576 -0.375733 1.274186 1.399151
6.97664 6.69192 3.51696 -1.405277 -2.086055 -0.173966
9.18192 8.96534 5.31505 -0.463517 -1.273571 0.216582
6.10099 6.15199 6.14574 -0.582812 -1.242740 -0.341380
8.82331 8.78753 8.03939 -1.367996 0.499691 0.132100
6.83094 6.60206 8.87446 -0.564880 -2.025965 0.063094
0.59479 0.85041 5.32891 1.561944 1.005353 0.613596
2.87639 4.68356 1.27084 -1.393812 0.242188 -0.344965
4.29131 2.71805 1.10020 0.635136 0.801792 0.153095
2.29693 2.70332 10.61396 -0.167270 -1.189638 0.052769
0.69604 0.94073 2.63209 0.225924 -0.064866 -0.555387
3.01456 4.76283 3.93846 -0.034375 0.012542 0.098670
4.48042 3.01027 3.97750 0.901520 -2.343374 -1.200598
2.39486 2.54894 2.55357 -2.146699 -1.534225 0.905813
0.67434 1.07130 10.64437 -1.221736 -1.349968 -0.552478
3.10135 4.72110 6.46587 -1.099007 1.283888 1.242415
4.59816 3.02572 6.52941 -0.704332 -0.262869 0.921870
2.29637 2.52124 5.15007 -1.156978 -0.667070 2.501901
0.74373 1.29329 8.01870 0.075454 -0.824445 -1.708165
2.86164 4.71123 9.43770 -0.360995 1.504847 -1.216361
4.45275 2.95600 9.29441 0.779994 0.111228 1.351191
2.42102 2.84467 7.93145 -1.304824 -1.531965 -0.624236
0.98738 5.24310 5.20377 0.368837 0.709653 0.467858
2.72968 0.32348 1.11317 0.227325 -0.368115 1.331636
4.97480 7.60492 1.09042 -0.878798 0.937559 -0.560634
2.85333 6.94830 10.70175 -0.072002 -0.145010 0.412156
1.07634 5.57361 2.64446 -1.332301 0.372005 -0.909275
2.79021 0.37350 3.85086 -0.931280 -0.379419 0.016499
5.19085 7.88825 3.70698 0.823334 -0.952388 0.305567
2.88940 7.00150 2.62760 0.857865 0.852729 -0.307339
0.85550 5.50301 10.71090 2.568282 2.201398 0.185728
2.86209 0.35437 6.51052 -0.905150 1.159085 -0.277986
4.95649 7.55520 6.36302 0.308875 0.468272 -0.437014
2.69683 6.88335 5.20364 0.917601 1.050053 1.230424
1.06842 5.47692 7.93276 1.035874 1.909472 -0.325654
2.75488 0.40080 9.22500 0.007619 -0.817241 -0.827898
5.18550 7.80731 8.98066 -0.367830 -0.018598 1.426154
2.73421 7.10541 7.90188 1.405247 0.053324 -0.083054
5.15240 0.86639 5.20636 -1.600667 -1.865695 -0.411269
7.67132 4.86935 1.10296 0.734668 -0.916786 -0.225631
0.28944 3.06575 1.27337 -1.357675 1.026671 0.198255
6.74326 2.44896 10.67610 -0.795756 0.469634 -0.344574
5.40218 1.05368 2.56768 -0.140694 -0.669909 -1.172420
7.75318 5.14986 3.84476 0.779624 -0.874314 -0.993139
8.99872 3.25301 3.93391 0.799237 0.052487 -0.408077
6.75125 2.93126 2.55652 0.403833 -0.198151 -0.267037
5.13369 0.72394 10.47636 0.195187 0.343506 0.101771
7.65074 4.96666 6.52252 0.063701 -0.110963 -1.482076
9.18833 3.33178 6.59390 -0.454120 -0.078580 -0.293979
6.61789 2.62857 5.23557 1.313432 0.574320 0.174488
5.26290 1.01865 7.94049 1.219925 0.906328 -1.271910
7.82373 5.08652 9.06439 -0.437610 -0.446327 0.398926
9.21297 3.42476 9.27388 -0.179773 -0.520863 0.043039
6.67382 2.91136 7.97341 0.717910 -0.968418 -0.342199
5.34070 5.08157 5.15722 0.040789 1.408812 1.062797
7.87113 8.50733 0.48031 0.138587 -1.428379 -0.796114
0.99271 7.83559 1.29936 -1.016208 0.812795 0.191380
6.82017 6.74938 10.43984 -0.703405 0.045167 1.546312
6.01988 5.98918 2.41203 -0.148034 -0.244211 0.684835
7.52832 0.65018 3.96863 -1.737837 0.709437 -1.042233
0.81576 7.83359 3.99155 1.081084 -0.579463 -0.649296
7.84690 7.64445 2.62198 0.953547 1.168632 -1.001213
4.97312 5.09400 10.71157 0.942392 -0.120144 0.148573
7.25273 0.48480 6.44179 0.859349 0.408927 1.290637
9.39512 7.44016 6.16612 -0.173285 -0.836644 0.172524
7.05857 7.04033 5.08379 -0.560921 0.545126 1.883400
5.91691 5.94131 7.74601 -0.004301 -0.239493 -0.890819
7.59757 0.74898 9.22080 0.440314 -0.878279 -0.798133
0.77177 7.54897 9.47717 -0.065920 1.921452 0.286653
7.79040 7.47734 7.96257 0.409978 1.403071 -0.001597
7.00223 8.87914 0.20984 -1.141225 0.836290 -0.923952
1.33189 4.55902 8.02373 0.221805 -1.411159 0.014660
7.60183 0.83138 1.56738 1.336321 -0.238450 1.454372
1.01712 8.56968 7.43119 1.306772 0.184321 0.279481
4.71200 4.49745 2.38930 1.202038 0.492837 -0.092567
4.65370 4.84843 8.11993 1.576359 1.662314 0.262203
7.73571 7.90158 1.30062 -0.076822 -0.368429 0.539683
8.58530 7.08711 6.72447 1.111135 0.509539 -0.816592
-----------------------------------------------------------------------------------
total drift: -0.007872 -0.014868 -0.051181
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.9204186254 eV
energy without entropy= -740.9322695082 energy(sigma->0) = -740.92436892
d Force =-0.9794416E-01[-0.984E+01, 0.964E+01] d Energy =-0.2795118E+00 0.182E+00
d Force = 0.4909011E+02[-0.339E+02, 0.132E+03] d Ewald = 0.5552459E+02-0.643E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 442168 2
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 3804 -------------------------------------------
RANDOM_SEED = 569612804 442810 2
--------------------------------------- Ionic step 3805 -------------------------------------------
RANDOM_SEED = 569612804 443452 2
--------------------------------------- Ionic step 3806 -------------------------------------------
RANDOM_SEED = 569612804 444094 2
--------------------------------------- Ionic step 3807 -------------------------------------------
RANDOM_SEED = 569612804 444736 2
--------------------------------------- Ionic step 3808 -------------------------------------------
RANDOM_SEED = 569612804 445378 2
--------------------------------------- Ionic step 3809 -------------------------------------------
RANDOM_SEED = 569612804 446020 2
--------------------------------------- Ionic step 3810 -------------------------------------------
RANDOM_SEED = 569612804 446662 2
--------------------------------------- Ionic step 3811 -------------------------------------------
RANDOM_SEED = 569612804 447304 2
--------------------------------------- Ionic step 3812 -------------------------------------------
RANDOM_SEED = 569612804 447946 2
--------------------------------------- Ionic step 3813 -------------------------------------------
--------------------------------------------
Iteration 3813( 1) number of electron 519.9999475 magnetization
--------------------------------------------
Iteration 3813( 2) number of electron 519.9999475 magnetization
--------------------------------------------
Iteration 3813( 3) number of electron 519.9999475 magnetization
--------------------------------------------
Iteration 3813( 4) number of electron 519.9999991 magnetization
--------------------------------------------
Iteration 3813( 5) number of electron 519.9999992 magnetization
--------------------------------------------
Iteration 3813( 6) number of electron 519.9999995 magnetization
--------------------------------------------
Iteration 3813( 7) number of electron 519.9999995 magnetization
--------------------------------------------
Iteration 3813( 8) number of electron 519.9999995 magnetization
--------------------------------------------
Iteration 3813( 9) number of electron 519.9999994 magnetization
--------------------------------------------
Iteration 3813( 10) number of electron 519.9999994 magnetization
--------------------------------------------
Iteration 3813( 11) number of electron 519.9999994 magnetization
--------------------------------------------
Iteration 3813( 12) number of electron 519.9999994 magnetization
--------------------------------------------
Iteration 3813( 13) number of electron 519.9999994 magnetization
--------------------------------------------
Iteration 3813( 14) number of electron 519.9999994 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -4.2858217 -13.2819105 -24.3589045 3.0345863 -6.1307888 11.7827475
in kB -7.8945274 -24.4654147 -44.8693508 5.5897389 -11.2929755 21.7039412
external PRESSURE = -25.7430976 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.56 kB
total pressure = -19.18 kB
Total+kin. -2.342 -17.259 -37.941 6.480 -11.383 22.383
energy-cutoff : 400.00
volume of cell : 869.80
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.80737 3.94492 10.57061 -1.197355 0.126174 0.775929
1.51951 1.74013 1.22053 -1.243350 -0.346214 0.811405
3.61002 3.81106 2.51940 1.164855 0.599423 0.538204
1.51461 1.74247 3.90901 -0.857556 -1.272983 1.412699
4.01831 4.07951 5.17701 0.585382 -0.051644 0.581193
1.50499 1.75174 6.59051 0.916978 0.545157 -1.045890
3.69072 3.85160 7.94944 -1.886887 -2.325857 -1.636171
1.39389 1.96120 9.26078 0.837577 -0.781847 -1.338320
4.55533 8.72161 10.51075 0.406762 0.912750 -1.964332
1.84446 6.15386 1.21943 0.453464 0.892985 1.659400
4.05350 8.26499 2.46554 1.041860 -0.929775 2.111252
1.96956 6.16157 3.89526 -1.073598 0.364248 0.322850
4.69108 8.69542 5.09090 -0.071023 0.416887 0.031081
1.94724 6.15062 6.50414 0.190944 -1.208835 0.273196
4.11050 8.27436 7.87915 -0.766478 0.277793 -1.278099
2.01299 6.29019 9.37965 -0.334098 0.832234 -0.290754
8.74970 4.47208 10.60826 1.083970 -0.246244 -1.781775
5.79844 2.09982 1.31432 1.244406 -0.711905 -1.435779
8.17464 3.95266 2.45854 0.865814 0.252884 0.468654
5.98018 1.90665 3.83839 0.049102 -1.242480 1.345123
8.64688 4.35997 5.16337 1.211047 0.761755 0.493883
5.78000 1.82626 6.50623 0.802193 -0.239906 -1.332302
7.99536 3.85292 7.84550 1.619132 1.258390 -0.685871
5.86368 1.89903 9.22249 0.537604 -1.505180 1.003978
9.42857 8.87164 10.57716 -1.311823 -0.289971 0.355011
5.69499 6.02933 0.84863 0.410477 1.012261 1.289962
9.12777 8.86390 2.66017 0.599792 -0.074656 -0.237192
6.94574 6.70301 3.50414 0.094669 1.048724 0.559347
9.16563 8.87149 5.28008 -0.408248 1.917949 -1.370322
6.18408 6.07822 6.10130 -1.361095 -0.731876 2.264246
8.81908 8.80721 7.98693 -0.017374 0.590877 1.104894
6.76624 6.58100 8.86423 0.444979 0.647809 2.817775
0.58599 0.88563 5.27048 -0.493730 -0.732560 0.185633
2.76041 4.63939 1.23627 1.443080 -1.307168 -0.233561
4.37714 2.83936 1.11302 -2.142049 0.909243 0.238904
2.30784 2.59900 10.59208 0.311184 -0.334796 -0.366135
0.70906 0.92483 2.61449 0.206585 -0.263103 -0.130036
3.02094 4.73758 3.90364 0.048027 -0.638290 0.320758
4.54538 2.96088 3.85760 -1.030650 0.533797 0.804207
2.26669 2.50974 2.62137 1.993848 1.818359 -1.214787
0.60585 1.03091 10.61610 1.101872 0.080769 -0.018512
3.07550 4.77804 6.51377 -0.489461 0.291809 -0.420662
4.49752 3.03960 6.56975 0.422240 -0.428970 -0.737124
2.23053 2.47882 5.25125 0.285505 0.745413 -0.974511
0.72195 1.22650 7.90033 -1.021275 -0.726799 2.001075
2.82023 4.77138 9.42434 0.791503 -1.419011 -0.859956
4.47671 2.90698 9.28565 -0.858614 1.240601 0.254455
2.29784 2.80178 7.88815 0.893025 -0.205771 0.828941
0.95911 5.25039 5.28515 0.273833 -1.175198 -1.634740
2.77457 0.34681 1.12930 -0.840342 0.845630 0.022421
4.86331 7.57941 1.01885 0.601202 -0.612753 1.164774
2.93423 6.90552 10.68731 -1.698861 -0.173555 -0.460134
1.00007 5.54612 2.58302 1.058013 1.043200 0.537222
2.83658 0.34427 3.80955 -0.899173 -0.449138 -0.547714
5.28575 7.73914 3.66013 -1.197649 1.830476 1.161258
3.00556 6.96934 2.69523 -1.051570 0.060389 -1.158295
0.94234 5.52265 10.71836 -1.731904 -0.779038 -1.340417
2.78927 0.42406 6.50975 0.241379 -0.869093 0.850565
5.00672 7.64877 6.35632 -0.007925 -0.905779 0.927176
2.68471 6.89668 5.27946 1.024325 0.472749 -1.826944
1.09791 5.53238 7.92821 -0.349520 -0.769635 0.310381
2.74523 0.28681 9.11172 -0.772882 0.889497 1.095887
5.16530 7.73595 9.12260 -0.239105 -0.186772 -0.910196
2.77969 7.03700 7.91993 1.219478 0.634516 -0.312472
5.08369 0.78567 5.13024 0.958296 1.760035 0.500710
7.68772 4.79771 1.07794 -1.250180 0.939725 0.703946
9.23666 3.22330 1.20161 0.147691 0.117122 -0.061755
6.68296 2.51625 10.61390 -0.479657 0.022088 0.616337
5.31027 1.02867 2.48287 1.200852 1.029745 -0.590014
7.84838 5.15942 3.72689 -0.699939 0.064740 0.041483
8.99879 3.28853 3.88171 1.026959 -1.332983 -0.621766
6.75924 3.01061 2.48942 -0.745822 -1.748884 0.559562
5.10101 0.71562 10.42956 -0.527999 0.725516 -0.122310
7.68843 4.98553 6.48442 -1.177375 -0.058236 -1.006104
9.16243 3.35928 6.55007 -0.527477 -0.500869 0.233824
6.57781 2.70040 5.25829 0.152298 -1.139515 -0.552822
5.35248 1.01648 7.88199 -0.881407 -0.455112 0.080977
7.74869 5.04476 9.10842 0.304644 -0.342444 0.130570
9.23686 3.42900 9.21477 -0.827475 0.141777 0.770433
6.76177 2.80847 7.89872 -0.252340 -0.036656 0.374787
5.33910 5.15361 5.06515 -0.971678 -0.296805 1.044855
7.81458 8.43757 0.43577 1.793983 -0.244725 -0.659168
0.90966 7.79413 1.30179 1.012336 -0.014904 0.185526
6.73006 6.66651 10.47979 1.754061 0.646620 -1.347300
6.03182 6.05376 2.40057 -0.212894 -1.653285 -1.635499
7.36086 0.63292 3.81400 0.968112 0.822109 2.872071
0.78646 7.77379 3.94468 0.713816 0.337281 0.421161
7.81099 7.76938 2.58105 -1.029104 -1.799034 0.845723
5.04959 5.02419 10.70208 -0.961550 -1.261843 -0.744050
7.23504 0.43593 6.45201 1.734427 0.300100 -0.813248
9.48403 7.37921 6.05950 -1.101175 0.374434 1.273430
7.07899 6.96552 5.14108 1.327501 1.568045 -1.506321
5.95321 5.94199 7.72296 -1.795752 -1.630838 -2.851278
7.65887 0.76451 9.22442 -0.391624 -0.687999 -1.366132
0.78571 7.58099 9.45836 0.694625 0.197066 0.273490
7.71702 7.54021 7.98907 0.857766 0.441663 0.405397
7.11504 8.88562 10.72155 -1.675824 0.795100 -0.740620
1.13671 4.52280 7.97879 0.246307 0.873724 -0.152964
7.86870 0.84837 1.62499 -0.726507 0.728658 -0.780705
1.11685 8.34534 7.46947 -0.751730 0.666669 0.526255
4.84822 4.65239 2.38850 -1.319040 -0.658856 0.131912
4.50167 4.85583 8.15193 2.580332 2.140576 0.413471
7.58535 8.03058 1.40877 0.092737 -0.415726 0.017245
8.79222 7.14976 6.74029 -0.374671 -0.328521 -0.306667
-----------------------------------------------------------------------------------
total drift: 0.008035 0.003505 -0.054821
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.2758568101 eV
energy without entropy= -741.3039168486 energy(sigma->0) = -741.28521016
d Force = 0.3012959E+00[-0.100E+02, 0.106E+02] d Energy = 0.3554382E+00-0.541E-01
d Force = 0.4551125E+02[-0.408E+02, 0.132E+03] d Ewald = 0.7256369E+02-0.271E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 448588 2
maximum distance moved by ions : 0.90E-02
--------------------------------------- Ionic step 3814 -------------------------------------------
RANDOM_SEED = 569612804 449230 2
--------------------------------------- Ionic step 3815 -------------------------------------------
RANDOM_SEED = 569612804 449872 2
--------------------------------------- Ionic step 3816 -------------------------------------------
RANDOM_SEED = 569612804 450514 2
--------------------------------------- Ionic step 3817 -------------------------------------------
RANDOM_SEED = 569612804 451156 2
--------------------------------------- Ionic step 3818 -------------------------------------------
RANDOM_SEED = 569612804 451798 2
--------------------------------------- Ionic step 3819 -------------------------------------------
RANDOM_SEED = 569612804 452440 2
--------------------------------------- Ionic step 3820 -------------------------------------------
RANDOM_SEED = 569612804 453082 2
--------------------------------------- Ionic step 3821 -------------------------------------------
RANDOM_SEED = 569612804 453724 2
--------------------------------------- Ionic step 3822 -------------------------------------------
RANDOM_SEED = 569612804 454366 2
--------------------------------------- Ionic step 3823 -------------------------------------------
RANDOM_SEED = 569612804 455008 2
--------------------------------------- Ionic step 3824 -------------------------------------------
RANDOM_SEED = 569612804 455650 2
--------------------------------------- Ionic step 3825 -------------------------------------------
--------------------------------------------
Iteration 3825( 1) number of electron 519.9999994 magnetization
--------------------------------------------
Iteration 3825( 2) number of electron 519.9999994 magnetization
--------------------------------------------
Iteration 3825( 3) number of electron 519.9999994 magnetization
--------------------------------------------
Iteration 3825( 4) number of electron 520.0000436 magnetization
--------------------------------------------
Iteration 3825( 5) number of electron 520.0000437 magnetization
--------------------------------------------
Iteration 3825( 6) number of electron 520.0000437 magnetization
--------------------------------------------
Iteration 3825( 7) number of electron 520.0000436 magnetization
--------------------------------------------
Iteration 3825( 8) number of electron 520.0000436 magnetization
--------------------------------------------
Iteration 3825( 9) number of electron 520.0000437 magnetization
--------------------------------------------
Iteration 3825( 10) number of electron 520.0000437 magnetization
--------------------------------------------
Iteration 3825( 11) number of electron 520.0000437 magnetization
--------------------------------------------
Iteration 3825( 12) number of electron 520.0000437 magnetization
--------------------------------------------
Iteration 3825( 13) number of electron 520.0000437 magnetization
--------------------------------------------
Iteration 3825( 14) number of electron 520.0000437 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -10.7156098 -17.7540919 -12.7782531 4.5126013 4.5480011 19.9258590
in kB -19.8612435 -32.9069787 -23.6843261 8.3640478 8.4296609 36.9323209
external PRESSURE = -25.4841828 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.67 kB
total pressure = -18.81 kB
Total+kin. -12.951 -26.298 -17.185 8.657 8.379 36.031
energy-cutoff : 400.00
volume of cell : 864.41
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.74430 3.96126 10.55672 0.045299 -1.497535 -0.410246
1.45053 1.78739 1.26074 0.020807 -0.605815 -0.617601
3.72531 3.80126 2.53318 -1.051929 0.313623 -0.404305
1.55809 1.70970 3.96055 -2.017768 -0.783591 -3.555597
4.08283 4.06365 5.13210 -1.466375 -0.328520 0.839608
1.56606 1.80658 6.54887 -1.178672 -0.772866 2.002090
3.72877 3.88093 7.84269 -0.170840 -1.977860 1.621464
1.42320 1.93572 9.21837 -0.004674 -0.982437 -0.056935
4.53606 8.73621 10.41948 0.256373 0.661485 1.143666
1.96370 6.10350 1.20484 -1.652904 0.381934 0.459031
4.04369 8.22444 2.54549 -0.497324 0.186771 -1.050459
1.94049 6.09689 3.88054 -0.667729 0.503107 -1.418663
4.66793 8.73069 5.07051 -0.305367 0.067035 1.037316
1.99558 6.14246 6.44316 -0.815681 -1.161025 -0.344049
4.08317 8.25999 7.77226 0.603993 0.278103 1.062833
1.99831 6.29634 9.21892 -1.348849 -1.052091 0.638934
8.74348 4.47470 10.47994 -1.035279 -1.081909 -0.059831
5.86082 2.11539 1.23462 -1.464153 0.430949 0.925014
8.14868 3.93953 2.47422 -0.053008 -0.346970 -2.053225
5.91474 1.85994 3.86934 1.781725 0.366031 -0.984687
8.76353 4.26305 5.08375 -0.543799 1.207473 0.663461
5.74573 1.77019 6.45998 1.854784 0.439466 1.093179
8.05136 3.89295 7.75782 -0.826522 -0.184399 0.858360
5.94578 1.84527 9.19776 -1.051360 -0.767241 -0.950442
9.43373 8.83697 10.57567 -0.357244 0.639572 -0.680723
5.73033 6.04877 0.85855 0.124760 -1.444832 0.749479
9.12069 8.83471 2.55640 1.445621 1.033578 0.843906
6.95095 6.63836 3.51788 0.313092 0.219932 0.651706
9.14464 8.80888 5.11493 0.869222 0.966002 2.070569
6.08959 6.07534 6.14709 2.544465 1.891522 -1.338395
8.84526 8.81506 7.94822 -0.885989 2.024879 1.040221
6.72590 6.68269 8.88825 0.025519 -0.968092 -0.710629
0.60024 0.83493 5.22344 1.100409 0.232397 0.750817
2.74022 4.56205 1.19686 1.139029 0.343340 -0.476481
4.28580 2.83029 1.18708 1.825045 -0.030589 -1.259195
2.28896 2.49206 10.51968 0.858541 1.053104 0.721789
0.66358 0.94205 2.57679 0.942080 0.324283 0.744221
3.02359 4.70549 3.91344 0.921108 -0.622478 -0.430001
4.56207 3.00473 3.86698 -0.464108 -0.149879 0.199442
2.37841 2.56293 2.52507 -1.139524 -0.572735 1.687401
0.60367 1.00872 10.61512 -0.048593 -0.722158 -0.491651
3.04834 4.76093 6.50275 -0.037763 -0.226437 -0.723893
4.41984 2.94025 6.44333 0.640044 0.297323 0.252005
2.25411 2.53125 5.17820 0.318135 -0.006046 1.061825
0.72639 1.20625 7.93770 -0.456754 -1.383926 -1.792284
2.84726 4.66651 9.24780 -0.047893 1.337298 -0.247507
4.38290 2.91005 9.29673 1.554598 -0.244823 -0.467636
2.34954 2.72685 7.87968 0.700878 0.196364 -0.460926
1.00680 5.18196 5.07038 0.335358 0.050834 0.975111
2.73651 0.34172 1.19639 0.353270 -0.213120 -0.707135
4.85245 7.54603 1.11536 1.420392 -0.564761 -1.384268
2.82223 6.82532 10.52050 1.202601 0.609631 1.073884
1.02859 5.60395 2.53842 0.106777 -0.608725 -0.218746
2.75543 0.38373 3.76265 0.732941 -1.246854 1.318092
5.24346 7.79224 3.74653 -0.901642 0.224206 -0.604460
2.94131 6.93717 2.56175 0.760249 -0.085570 0.216845
0.88836 5.43419 10.56071 1.147016 1.374310 -0.019545
2.80636 0.39731 6.53863 -0.245728 0.671694 -1.607072
5.00175 7.62256 6.35053 0.610658 -0.175125 -0.430884
2.79328 6.79925 5.17679 -0.395550 1.091597 -0.292189
1.06202 5.49321 7.88236 1.003634 -1.003531 -0.390139
2.65809 0.25771 9.12210 0.347379 -0.280409 -0.189327
5.14133 7.67843 9.01311 0.171419 0.017941 0.828723
2.96398 6.94167 7.74563 -1.693393 0.410212 1.196672
5.04667 0.92498 5.07549 -0.630779 -1.664441 0.494263
7.64039 4.81687 1.06004 0.528287 -0.723865 0.209635
9.19479 3.22314 1.06848 -0.066657 0.313834 1.936795
6.71477 2.54051 10.55789 -0.345553 0.148809 0.437772
5.38945 1.08631 2.42308 -0.191199 -1.278473 0.620765
7.80283 5.08554 3.74262 1.294922 -1.346307 0.235295
9.13207 3.16259 3.77180 -0.793266 1.199749 0.734006
6.69427 2.92568 2.56307 1.770052 0.693978 -0.558914
5.11232 0.73825 10.36317 -0.863774 -0.371050 0.564809
7.69511 4.90539 6.32154 -0.378660 -0.618697 0.445220
9.28029 3.38041 6.58681 -0.492257 -0.501942 -1.633003
6.61232 2.64330 5.21141 -0.353048 -0.627296 0.433608
5.22105 0.86671 7.85367 1.023508 2.133763 -1.245991
7.79313 5.06750 9.06208 0.205872 -0.851946 -0.872740
9.12691 3.26238 9.19201 -0.529558 2.000820 -0.032243
6.68289 2.83898 7.91106 0.666124 0.321768 -1.076987
5.31596 5.12833 5.17252 -0.981175 -0.357660 -0.638722
7.81568 8.44423 0.46845 1.494074 -0.667257 -0.670336
1.03075 7.81461 1.29787 -1.273860 -0.014117 -0.056382
6.84801 6.62570 10.46044 -0.381851 1.388902 0.461140
6.13283 5.80796 2.43214 -1.127691 1.897344 -1.119836
7.45143 0.66820 3.91876 -0.173542 -0.372112 -1.096638
0.90582 7.67477 3.84589 -1.300801 1.937190 0.956216
7.71263 7.80251 2.62225 -0.159484 -1.517723 0.282502
5.06881 4.98594 10.65116 -0.361273 0.757631 0.355426
7.38715 0.48962 6.39683 -0.566862 0.280740 -0.087077
9.28009 7.30435 5.98931 1.842965 -0.088725 -0.261360
7.14583 6.95208 5.12028 -1.938499 0.235481 0.008765
6.02366 5.86304 7.68872 -0.161982 0.307671 0.872638
7.56758 0.82226 9.10109 -0.235006 -0.720470 0.564750
0.80856 7.61971 9.39956 0.742168 0.334066 0.209749
7.79252 7.57169 8.08839 -1.052353 -0.671644 -0.420695
6.98443 8.75493 0.07776 -1.044033 0.914340 -0.889138
1.29803 4.46033 8.02237 -0.335528 2.008569 -0.460574
7.76774 0.97258 1.56808 0.023638 -0.600254 0.456402
0.98525 8.26601 7.41672 2.143483 -0.218740 -0.676471
4.82264 4.76089 2.36516 -1.463611 -0.916057 0.212271
4.79207 4.76837 8.08325 0.030485 -0.166512 -0.254086
7.55079 7.94716 1.45395 0.350061 -0.002795 -0.218281
8.62491 7.16613 6.72174 -0.167747 -0.338304 -0.164605
-----------------------------------------------------------------------------------
total drift: -0.003603 -0.008084 -0.043516
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.0037235096 eV
energy without entropy= -741.0341297181 energy(sigma->0) = -741.01385891
d Force =-0.3056202E+00[-0.118E+02, 0.112E+02] d Energy =-0.2721333E+00-0.335E-01
d Force = 0.5232292E+02[-0.331E+02, 0.138E+03] d Ewald = 0.1016465E+03-0.493E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 456292 2
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 3826 -------------------------------------------
RANDOM_SEED = 569612804 456934 2
--------------------------------------- Ionic step 3827 -------------------------------------------
RANDOM_SEED = 569612804 457576 2
--------------------------------------- Ionic step 3828 -------------------------------------------
RANDOM_SEED = 569612804 458218 2
--------------------------------------- Ionic step 3829 -------------------------------------------
RANDOM_SEED = 569612804 458860 2
--------------------------------------- Ionic step 3830 -------------------------------------------
RANDOM_SEED = 569612804 459502 2
--------------------------------------- Ionic step 3831 -------------------------------------------
RANDOM_SEED = 569612804 460144 2
--------------------------------------- Ionic step 3832 -------------------------------------------
RANDOM_SEED = 569612804 460786 2
--------------------------------------- Ionic step 3833 -------------------------------------------
RANDOM_SEED = 569612804 461428 2
--------------------------------------- Ionic step 3834 -------------------------------------------
RANDOM_SEED = 569612804 462070 2
--------------------------------------- Ionic step 3835 -------------------------------------------
RANDOM_SEED = 569612804 462712 2
--------------------------------------- Ionic step 3836 -------------------------------------------
--------------------------------------------
Iteration 3836( 1) number of electron 520.0000437 magnetization
--------------------------------------------
Iteration 3836( 2) number of electron 520.0000437 magnetization
--------------------------------------------
Iteration 3836( 3) number of electron 520.0000437 magnetization
--------------------------------------------
Iteration 3836( 4) number of electron 520.0000194 magnetization
--------------------------------------------
Iteration 3836( 5) number of electron 520.0000194 magnetization
--------------------------------------------
Iteration 3836( 6) number of electron 520.0000194 magnetization
--------------------------------------------
Iteration 3836( 7) number of electron 520.0000193 magnetization
--------------------------------------------
Iteration 3836( 8) number of electron 520.0000193 magnetization
--------------------------------------------
Iteration 3836( 9) number of electron 520.0000194 magnetization
--------------------------------------------
Iteration 3836( 10) number of electron 520.0000193 magnetization
--------------------------------------------
Iteration 3836( 11) number of electron 520.0000193 magnetization
--------------------------------------------
Iteration 3836( 12) number of electron 520.0000193 magnetization
--------------------------------------------
Iteration 3836( 13) number of electron 520.0000193 magnetization
--------------------------------------------
Iteration 3836( 14) number of electron 520.0000193 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -7.3993240 -3.5621758 9.9237846 -0.3698104 -9.7028540 7.8268684
in kB -13.8039337 -6.6454771 18.5134837 -0.6899060 -18.1013229 14.6015463
external PRESSURE = -0.6453090 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.02 kB
total pressure = 6.38 kB
Total+kin. -6.015 0.706 24.441 0.216 -17.848 14.944
energy-cutoff : 400.00
volume of cell : 858.82
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.75765 3.88347 10.58768 0.494737 0.785582 -2.133109
1.45415 1.74127 1.20645 -0.073338 0.934861 -0.201044
3.61368 3.69654 2.60495 -0.869486 -0.465633 -1.151902
1.47217 1.66277 3.88971 0.964731 0.627164 1.263400
4.01478 4.00315 5.18890 -1.108201 1.157473 -0.278470
1.51380 1.87788 6.59315 0.775347 -1.418423 -2.019389
3.77239 3.77283 7.88681 0.371678 2.080843 0.422417
1.44316 1.87758 9.13546 0.923826 0.252203 2.516630
4.52397 8.63922 10.49763 -0.993421 0.672827 -2.828360
1.95351 6.17022 1.21641 0.318303 -0.494862 -1.735350
3.99152 8.17224 2.47174 1.445469 0.620066 1.754989
1.86725 6.02534 3.77359 0.794154 0.655620 2.773427
4.60113 8.70980 5.10271 0.330694 -0.161045 1.272153
2.00720 6.20739 6.40778 -0.059305 -1.325111 -1.020973
4.07968 8.21191 7.78141 -0.186369 0.054890 -0.228018
1.94014 6.25301 9.23326 1.050369 -0.273297 -0.029816
8.73754 4.45232 10.41314 -0.211127 0.191268 0.749130
5.86418 2.04320 1.26311 -0.135062 0.247258 0.670816
8.08065 3.94341 2.42690 1.586547 0.220283 0.024663
5.92256 1.81912 3.89662 0.282301 -0.872111 -0.962515
8.80265 4.24314 5.06611 -1.122974 2.331876 -0.216021
5.84612 1.84639 6.48654 0.479959 -0.314930 -0.945463
8.01374 3.93696 7.67884 0.164091 -0.390914 1.450793
5.88464 1.79595 9.13492 0.769551 -0.103002 0.574459
9.41037 8.75909 10.57160 0.817373 2.227940 0.089320
5.76679 5.95075 0.91380 0.691252 -1.330006 -1.988004
9.14157 8.80460 2.63875 -1.217721 0.916764 -0.873588
6.91078 6.70352 3.51291 -0.207151 -0.745489 1.136666
9.15985 8.81939 5.21316 1.353887 1.701329 -0.251558
6.14195 6.10133 6.11362 -1.210190 0.154345 -2.260419
8.78352 8.86666 7.95133 0.491112 -2.309427 -1.709026
6.67395 6.58876 8.87601 0.548826 -0.046265 -1.824929
0.76061 0.78137 5.24760 -2.068081 0.405633 0.570814
2.82047 4.53944 1.21597 -0.562447 0.768425 -0.615462
4.39570 2.80103 1.10607 -0.612065 -0.061439 1.124393
2.34807 2.52368 10.47084 -0.209889 -0.118704 0.632361
0.68004 0.97763 2.51588 -0.583993 -1.759870 1.229592
2.98065 4.63485 3.88291 -0.029536 0.449794 -0.080471
4.51611 2.93208 3.86452 0.463214 -0.240495 1.098063
2.31239 2.49683 2.60826 0.702671 -0.051930 -1.225160
0.55391 1.05042 10.61382 -0.259869 -1.120331 -1.307600
2.93802 4.68391 6.43235 0.864009 0.089658 0.836389
4.55565 3.04584 6.49616 0.226062 -0.957703 -0.136384
2.27945 2.55925 5.19227 -0.472368 -1.332084 0.147914
0.64147 1.22930 7.90442 -0.266869 -0.420256 -1.217517
2.85820 4.72637 9.19991 0.178449 -1.212595 1.045061
4.55291 2.85438 9.23817 -1.359704 1.098687 -0.070761
2.43610 2.67508 7.86622 -0.804823 -1.181185 -0.001873
0.99202 5.19338 5.07202 0.193446 0.217350 -0.263430
2.68198 0.26717 1.12212 0.519590 0.120032 0.337547
4.95799 7.47977 1.00564 -0.998125 0.528939 2.198255
2.91677 6.89703 10.47822 -0.680745 -0.593132 1.072679
1.00568 5.56979 2.44461 -0.363499 -0.514116 0.790948
2.73121 0.29537 3.84591 -2.139540 1.097029 -1.883272
5.15899 7.85983 3.70537 1.103523 -1.783671 -1.088782
2.91984 6.92205 2.52615 0.039988 -0.653059 -0.026281
0.95736 5.50908 10.53054 -1.209656 -0.224190 -0.434509
2.77365 0.28152 6.46200 -0.645646 1.650356 0.439628
5.07380 7.64626 6.35440 -0.074492 -1.482646 0.459200
2.75061 6.81429 5.09713 0.044847 0.434811 -0.445269
1.05882 5.58130 7.71677 -0.628219 -1.930723 0.832287
2.63627 0.26210 9.12639 0.616432 0.144919 -0.005406
5.16502 7.71472 8.96862 0.073736 -0.445486 0.767668
2.82019 6.94505 7.80168 1.105307 1.514522 -0.324969
5.01961 0.85557 5.11099 0.736545 0.458902 0.120498
7.61249 4.85425 1.02846 0.498119 -0.794616 0.027955
9.23082 3.24416 1.16518 -0.788964 1.442287 -0.183129
6.72467 2.50967 10.57051 -0.389886 -0.452653 -0.457383
5.37281 0.99373 2.45162 0.662223 0.515103 0.164673
7.79377 5.02411 3.78126 -0.043504 0.492206 -0.945244
9.15684 3.25953 3.78935 0.062691 -1.913824 -0.676555
6.79648 2.89779 2.58173 -1.030162 -0.895472 -0.926826
5.05697 0.72843 10.40878 0.271830 -0.733751 -0.024836
7.68393 4.83348 6.27445 -0.286093 0.572247 -0.261732
9.29503 3.36770 6.48498 -0.407505 -0.431884 0.512449
6.63128 2.53821 5.21327 0.501918 1.378319 -0.379017
5.25363 0.97658 7.72382 -0.068783 0.241751 1.417598
7.73747 5.01623 9.00987 0.015509 0.532696 0.331275
9.16021 3.36968 9.15433 0.862624 -0.297521 -0.412589
6.79816 2.83200 7.82233 -0.498031 -0.620820 -0.581112
5.23198 5.15965 5.17900 -0.451226 -0.312249 -0.307610
7.82169 8.37876 0.35269 -1.647187 0.300835 0.104733
0.99709 7.69895 1.26547 -0.662847 0.947981 0.858690
6.78727 6.73062 10.44381 -0.265196 -1.133497 0.354367
6.03108 5.87427 2.48832 -1.111097 -0.166084 -0.689947
7.50865 0.70060 3.89182 -0.241085 -0.575453 -0.163411
0.84712 7.72955 3.94676 0.471633 0.127925 -1.623468
7.78254 7.65210 2.58120 0.516652 0.272000 -0.508778
5.11169 4.97625 10.53924 -0.786759 0.172165 1.239830
7.34180 0.49448 6.32849 -0.216677 0.096429 1.563096
9.38124 7.30351 5.98499 0.279793 1.024980 -0.324373
7.02073 7.02040 5.11572 1.082543 0.507634 -0.932905
6.01155 5.78476 7.60281 0.176061 0.449294 3.347462
7.32500 0.75634 9.05740 1.014257 0.602934 0.871728
0.92349 7.77176 9.34179 -0.129217 -1.022998 -0.155938
7.78934 7.45869 8.03200 -0.126654 0.573690 -0.092111
6.86623 8.84044 0.05218 0.597244 0.131866 -0.127015
1.25743 4.60101 7.49323 -0.237451 0.887247 1.008985
7.68765 0.89745 1.53299 0.588652 -0.884714 0.831583
1.04927 8.34572 7.37470 -0.491011 0.350529 0.142616
4.61882 4.59206 2.39350 1.587346 1.085203 -0.268947
4.71481 4.84365 8.12716 -0.634862 -0.963867 -0.551140
7.53780 7.76735 1.15375 1.255845 0.691395 0.194560
8.54922 7.11120 6.45877 -0.070440 -0.669761 0.969217
-----------------------------------------------------------------------------------
total drift: 0.018412 0.005068 -0.036193
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.5272282963 eV
energy without entropy= -741.5388495117 energy(sigma->0) = -741.53110203
d Force = 0.6064002E+00[-0.102E+02, 0.114E+02] d Energy = 0.5235048E+00 0.829E-01
d Force =-0.8843662E+01[-0.890E+02, 0.714E+02] d Ewald = 0.4413211E+02-0.530E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 463354 2
maximum distance moved by ions : 0.91E-02
--------------------------------------- Ionic step 3837 -------------------------------------------
RANDOM_SEED = 569612804 463996 2
--------------------------------------- Ionic step 3838 -------------------------------------------
RANDOM_SEED = 569612804 464638 2
--------------------------------------- Ionic step 3839 -------------------------------------------
RANDOM_SEED = 569612804 465280 2
--------------------------------------- Ionic step 3840 -------------------------------------------
RANDOM_SEED = 569612804 465922 2
--------------------------------------- Ionic step 3841 -------------------------------------------
RANDOM_SEED = 569612804 466564 2
--------------------------------------- Ionic step 3842 -------------------------------------------
RANDOM_SEED = 569612804 467206 2
--------------------------------------- Ionic step 3843 -------------------------------------------
RANDOM_SEED = 569612804 467848 2
--------------------------------------- Ionic step 3844 -------------------------------------------
RANDOM_SEED = 569612804 468490 2
--------------------------------------- Ionic step 3845 -------------------------------------------
RANDOM_SEED = 569612804 469132 2
--------------------------------------- Ionic step 3846 -------------------------------------------
RANDOM_SEED = 569612804 469774 2
--------------------------------------- Ionic step 3847 -------------------------------------------
RANDOM_SEED = 569612804 470416 2
--------------------------------------- Ionic step 3848 -------------------------------------------
--------------------------------------------
Iteration 3848( 1) number of electron 520.0000193 magnetization
--------------------------------------------
Iteration 3848( 2) number of electron 520.0000193 magnetization
--------------------------------------------
Iteration 3848( 3) number of electron 520.0000193 magnetization
--------------------------------------------
Iteration 3848( 4) number of electron 519.9999968 magnetization
--------------------------------------------
Iteration 3848( 5) number of electron 519.9999969 magnetization
--------------------------------------------
Iteration 3848( 6) number of electron 519.9999970 magnetization
--------------------------------------------
Iteration 3848( 7) number of electron 519.9999970 magnetization
--------------------------------------------
Iteration 3848( 8) number of electron 519.9999969 magnetization
--------------------------------------------
Iteration 3848( 9) number of electron 519.9999970 magnetization
--------------------------------------------
Iteration 3848( 10) number of electron 519.9999970 magnetization
--------------------------------------------
Iteration 3848( 11) number of electron 519.9999969 magnetization
--------------------------------------------
Iteration 3848( 12) number of electron 519.9999969 magnetization
--------------------------------------------
Iteration 3848( 13) number of electron 519.9999969 magnetization
--------------------------------------------
Iteration 3848( 14) number of electron 519.9999969 magnetization
--------------------------------------------
Iteration 3848( 15) number of electron 519.9999969 magnetization
--------------------------------------------
Iteration 3848( 16) number of electron 519.9999969 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -1.0761658 -6.2350672 23.4011397 11.5494826 -3.9561310 15.0407883
in kB -2.0175022 -11.6889625 43.8704241 21.6519669 -7.4166108 28.1971635
external PRESSURE = 10.0546531 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 5.77 kB
total pressure = 15.83 kB
Total+kin. 4.231 -6.464 49.718 21.203 -7.718 26.856
energy-cutoff : 400.00
volume of cell : 854.63
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.77575 3.94088 10.49019 -0.227689 -0.208150 0.148634
1.49917 1.78212 1.19308 -0.411753 -1.797040 1.443461
3.69109 3.66849 2.51075 -3.665895 -2.088137 0.878629
1.45606 1.66851 3.90876 0.259049 -0.652264 -0.844768
3.94522 4.06020 5.12388 0.752138 -1.098906 -0.091369
1.49491 1.77318 6.54460 0.026812 0.195675 0.214779
3.70097 3.78488 7.84024 1.047097 0.739923 -0.376148
1.46731 1.94498 9.20318 -1.166927 -1.502998 -2.623798
4.45045 8.63660 10.35006 0.663512 -0.540933 2.548038
1.92688 6.13279 1.18237 -0.383548 0.502961 1.829782
4.07206 8.16984 2.47733 -1.634950 -1.080950 0.126106
1.92993 6.02780 3.79375 -0.576434 1.532382 -0.331483
4.63697 8.66413 5.12173 -0.103333 -0.362993 -0.240871
1.99871 6.20738 6.36482 -1.467880 -1.633207 0.435619
4.11957 8.21576 7.75545 0.654588 -0.364794 0.809508
2.01890 6.26074 9.22857 -0.972189 0.074656 0.209134
8.70445 4.48506 10.50120 0.412918 0.487828 -1.217631
5.84123 2.02728 1.24368 -0.414360 -0.307377 0.582621
8.16594 3.89924 2.44426 -0.569030 0.563783 0.911186
5.99580 1.78120 3.77902 -0.039570 0.624162 3.162279
8.69254 4.37191 5.05716 -0.428810 -0.950171 -0.331942
5.90569 1.92165 6.42968 -0.211857 -1.116088 0.605963
7.98528 4.00040 7.77808 0.841493 -1.301766 -1.675038
5.88295 1.75466 9.18996 -0.324008 0.197272 -1.390418
9.41977 8.83045 10.51036 1.320482 -1.083920 -1.771453
5.82339 5.86258 0.91340 0.485284 1.309194 -3.578486
9.15747 8.82776 2.57127 0.241995 -1.532460 1.231045
6.81680 6.72562 3.52478 0.445715 0.314778 -1.802764
9.11237 8.95862 5.15734 -0.281382 -2.002160 0.571829
6.17812 6.02619 6.01908 -1.062213 0.188592 1.652983
8.66423 8.80631 7.87550 0.227078 -1.023097 -0.348420
6.65537 6.55378 8.84960 -0.628038 -0.512526 -1.769419
0.61201 0.79551 5.31972 0.349714 0.869931 -0.585246
2.88270 4.60344 1.20997 -0.473107 -0.700971 -0.471380
4.35859 2.77219 1.07231 0.157843 0.161876 1.016621
2.37854 2.51734 10.49009 -0.283229 0.690302 0.660307
0.70352 0.90420 2.57007 -0.731679 0.093750 -0.144132
2.96509 4.62426 3.79923 -0.054809 -0.318993 0.820154
4.50167 2.87186 3.97226 -0.353818 0.180852 -1.717837
2.30355 2.43154 2.57622 1.824955 1.443817 -0.545907
0.60375 1.03264 10.46277 -0.046365 0.817140 0.825587
2.90081 4.63960 6.34860 -0.741568 0.797425 0.638868
4.60176 3.08801 6.44167 -0.709304 -0.509227 0.414260
2.25290 2.34969 5.18725 0.928342 1.019135 -0.042755
0.64124 1.28256 7.82231 -0.069865 0.103785 2.824924
2.87014 4.67998 9.24393 -1.573034 0.870886 -0.123600
4.47929 3.00162 9.22465 1.393420 -0.815643 -0.350566
2.41504 2.59325 7.89875 0.901759 1.368773 -1.294573
0.94225 5.25854 5.06407 0.643297 0.585428 -0.277724
2.56307 0.27020 1.11911 1.644884 0.046262 -0.473080
4.85537 7.50885 1.12222 1.156269 0.407855 -1.963474
2.86679 6.87887 10.55923 0.494802 -0.258578 -0.951962
0.98172 5.59511 2.49085 -0.231101 -1.094090 -0.277058
2.72634 0.19512 3.74183 0.239968 0.495138 1.217834
5.21147 7.62146 3.67129 0.217341 1.476790 1.460978
2.90759 6.85615 2.55963 0.824508 0.689127 -0.522049
0.88146 5.54032 10.53374 -0.092708 -0.401829 0.102541
2.82504 0.32604 6.50380 -0.540444 0.406050 -1.160007
5.08171 7.52559 6.38700 -0.734384 1.156300 -1.188887
2.69744 6.89104 5.05470 1.053634 -0.479364 1.254114
0.93753 5.39994 7.75437 1.885523 1.606440 0.145263
2.70770 0.36489 9.05480 0.028376 -0.830302 -0.157191
5.08976 7.58326 9.06261 -0.789444 1.212504 -0.640735
2.89482 6.97928 7.81633 -1.221808 -0.853719 -1.139736
5.01006 0.82430 5.06162 1.338824 0.525485 0.369924
7.54642 4.77571 1.04659 -0.283227 -0.464596 0.325413
9.21891 3.29610 1.22591 0.336927 -0.084947 -1.180030
6.72188 2.42527 10.53152 0.010533 0.695920 0.071855
5.43850 0.96189 2.45083 -1.211644 -0.368458 -1.737629
7.70293 5.10710 3.65768 2.053716 -2.676465 1.065078
9.17222 3.18591 3.79385 -1.693639 1.545166 0.243510
6.80960 2.78745 2.52865 0.273631 1.168784 -0.973436
5.06828 0.72686 10.35140 -0.330360 -1.132559 0.893878
7.57651 4.92609 6.26581 0.461435 -0.195738 0.172884
9.22285 3.38460 6.44768 -0.728538 0.865453 0.171339
6.72361 2.60489 5.12038 -0.701737 -0.208504 -0.418328
5.20302 1.04707 7.82281 0.398990 0.696488 -1.402884
7.65221 5.04668 9.03109 0.600102 -0.677664 0.510281
9.20077 3.46734 9.22643 0.006079 -0.763245 -0.698031
6.84561 2.82179 7.69022 -0.559552 -0.162762 1.288427
5.14810 5.17798 5.07709 1.291618 1.206188 0.341527
7.91543 8.29495 0.39059 -3.844123 2.279983 -1.446502
0.96406 7.76048 1.29026 0.730107 0.674318 -0.115911
6.81516 6.66110 10.37918 -1.089378 -0.294185 3.758369
5.98089 5.86745 2.43772 -0.465431 -0.374245 1.057214
7.38819 0.65171 3.83896 0.102579 0.215795 0.602555
0.84620 7.78404 3.92502 -0.085107 0.805325 -0.429162
7.86652 7.57040 2.57110 -1.277233 0.008030 -0.105750
5.00827 5.03044 10.55213 1.045418 0.458076 0.872754
7.17577 0.51523 6.38356 0.746603 0.023725 -0.872968
9.38489 7.44047 6.04846 -0.176280 -0.569094 0.973942
7.18245 7.02057 5.08352 -1.499829 -0.415833 0.620504
5.91091 5.80500 7.62898 0.879281 -0.052495 -0.601009
7.33394 0.71443 9.03880 1.025327 0.918217 1.439561
1.01244 7.71248 9.28878 -0.797774 -0.411228 1.932603
7.70852 7.46989 8.07496 0.432235 0.327781 -1.070078
6.95187 8.84465 0.07663 1.210298 -1.194573 0.426202
1.17556 4.43608 7.68629 0.377427 0.459156 0.020957
7.74247 0.92872 1.69758 -0.401568 0.036849 -1.107619
1.03198 8.47104 7.56991 -0.302589 0.114956 -0.988701
4.73134 4.43341 2.55186 3.388335 2.414178 -0.585672
4.47064 5.00477 7.84864 -0.332764 -1.052138 0.171519
7.74420 7.80243 1.32433 -0.038231 -0.410503 0.523036
8.55204 7.07351 6.51150 1.219577 0.258910 -0.468129
-----------------------------------------------------------------------------------
total drift: 0.016303 -0.002328 -0.027363
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.8250829407 eV
energy without entropy= -740.8500860401 energy(sigma->0) = -740.83341731
d Force =-0.5382448E+00[-0.118E+02, 0.108E+02] d Energy =-0.7021454E+00 0.164E+00
d Force = 0.5191555E+02[-0.436E+02, 0.147E+03] d Ewald = 0.9387409E+02-0.420E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 471058 2
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 3849 -------------------------------------------
RANDOM_SEED = 569612804 471700 2
--------------------------------------- Ionic step 3850 -------------------------------------------
RANDOM_SEED = 569612804 472342 2
--------------------------------------- Ionic step 3851 -------------------------------------------
RANDOM_SEED = 569612804 472984 2
--------------------------------------- Ionic step 3852 -------------------------------------------
RANDOM_SEED = 569612804 473626 2
--------------------------------------- Ionic step 3853 -------------------------------------------
RANDOM_SEED = 569612804 474268 2
--------------------------------------- Ionic step 3854 -------------------------------------------
RANDOM_SEED = 569612804 474910 2
--------------------------------------- Ionic step 3855 -------------------------------------------
RANDOM_SEED = 569612804 475552 2
--------------------------------------- Ionic step 3856 -------------------------------------------
RANDOM_SEED = 569612804 476194 2
--------------------------------------- Ionic step 3857 -------------------------------------------
RANDOM_SEED = 569612804 476836 2
--------------------------------------- Ionic step 3858 -------------------------------------------
--------------------------------------------
Iteration 3858( 1) number of electron 519.9999969 magnetization
--------------------------------------------
Iteration 3858( 2) number of electron 519.9999969 magnetization
--------------------------------------------
Iteration 3858( 3) number of electron 519.9999969 magnetization
--------------------------------------------
Iteration 3858( 4) number of electron 519.9999792 magnetization
--------------------------------------------
Iteration 3858( 5) number of electron 519.9999794 magnetization
--------------------------------------------
Iteration 3858( 6) number of electron 519.9999794 magnetization
--------------------------------------------
Iteration 3858( 7) number of electron 519.9999794 magnetization
--------------------------------------------
Iteration 3858( 8) number of electron 519.9999794 magnetization
--------------------------------------------
Iteration 3858( 9) number of electron 519.9999794 magnetization
--------------------------------------------
Iteration 3858( 10) number of electron 519.9999794 magnetization
--------------------------------------------
Iteration 3858( 11) number of electron 519.9999794 magnetization
--------------------------------------------
Iteration 3858( 12) number of electron 519.9999794 magnetization
--------------------------------------------
Iteration 3858( 13) number of electron 519.9999794 magnetization
--------------------------------------------
Iteration 3858( 14) number of electron 519.9999794 magnetization
--------------------------------------------
Iteration 3858( 15) number of electron 519.9999794 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -0.2867864 10.0966171 13.2332003 3.4053302 1.8339088 8.8262630
in kB -0.5384076 18.9552038 24.8437675 6.3931045 3.4429468 16.5702643
external PRESSURE = 14.4201879 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.52 kB
total pressure = 20.94 kB
Total+kin. 6.631 23.718 32.457 7.328 3.456 17.528
energy-cutoff : 400.00
volume of cell : 853.41
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78761 3.87657 10.46818 -0.879015 0.140591 1.085951
1.54890 1.74123 1.25784 -1.682916 0.462430 -1.143772
3.74663 3.68890 2.50993 -2.391743 -0.373134 0.285706
1.46329 1.60034 3.88068 0.960113 2.228894 1.846889
4.00817 4.01519 5.07651 -0.285107 -0.598702 0.041136
1.51888 1.79386 6.56477 -0.730279 -0.139095 -0.539188
3.67181 3.88073 7.78153 1.547161 -0.407960 -0.137491
1.49063 1.96555 9.13842 -0.603458 -0.295976 1.537437
4.51163 8.63092 10.46871 -0.495340 0.529109 -1.674503
1.91326 6.16360 1.23285 -0.154329 -1.410639 0.427088
4.02319 8.18528 2.49734 0.566986 -0.604486 0.372714
1.92018 6.12118 3.80399 -0.031817 -0.350404 0.989245
4.62851 8.64914 5.10798 0.615106 1.352981 0.897901
2.00267 6.12896 6.37580 -0.773405 0.823113 -1.417681
4.08524 8.20807 7.73201 -0.094337 -0.511935 0.817903
2.01580 6.22498 9.29322 -1.728700 0.629444 -1.553873
8.68797 4.49647 10.54168 0.187816 -1.592270 -1.924325
5.83640 1.99789 1.21689 0.857634 -0.789325 0.387514
8.16806 3.85101 2.48291 -0.805650 0.518063 -0.271889
6.02639 1.76045 3.86629 -0.756932 -0.514898 -1.297374
8.63261 4.40723 5.04279 0.346229 -0.111436 0.929721
5.92691 1.83038 6.45543 -0.191853 0.578964 -0.820066
8.03240 3.95466 7.78068 -0.296676 -1.150077 -0.705297
5.91533 1.74286 9.15695 -0.286269 1.279375 -0.576008
9.48318 8.82048 10.50917 -2.391305 1.223179 1.148937
5.82702 5.90483 0.84357 -1.740688 -2.011583 2.655061
9.14816 8.76951 2.59075 -2.387136 1.584444 0.390761
6.75006 6.81386 3.47907 1.037438 -0.281307 1.032076
9.11478 8.91356 5.25772 -0.862702 0.519770 -1.704626
6.10154 5.98755 6.09033 1.604127 1.659535 -1.078400
8.65142 8.77454 7.94889 -0.186962 1.363813 0.549457
6.60925 6.55740 8.87843 1.155912 0.504300 0.149984
0.55976 0.87712 5.33122 0.452943 -0.286097 -0.353657
2.87009 4.59452 1.16497 0.012826 -0.146537 0.569898
4.36782 2.73712 1.15897 -0.310204 1.319976 -1.398127
2.32028 2.60421 10.50444 0.492454 -0.760916 -0.643564
0.58905 0.98277 2.61617 1.366875 -0.343417 -1.232008
2.97879 4.57026 3.87029 -0.935081 1.146737 -0.643044
4.43226 2.80535 3.85732 1.818885 -0.245773 1.050228
2.41955 2.48110 2.50685 -1.724117 -1.017698 0.801597
0.55657 1.06012 10.50202 1.943584 0.556462 0.551152
2.84321 4.69663 6.38571 2.091662 -1.751113 -0.230028
4.49245 3.03694 6.38227 0.676122 -0.247185 0.733059
2.29747 2.31276 5.17624 -0.481146 1.300600 -0.250243
0.65623 1.29141 7.93853 0.726359 -0.621980 -2.022874
2.84017 4.74365 9.24308 0.124232 -1.012337 -0.212865
4.54675 3.02849 9.20057 -0.238643 -1.173265 -0.359908
2.39362 2.72091 7.84161 0.374316 -0.070540 -0.220654
0.94698 5.37459 5.05094 -0.438401 -0.904066 0.413270
2.59978 0.25771 1.10586 0.510661 0.308213 0.641920
4.84348 7.50046 1.07703 0.713221 -0.394558 0.904020
2.84494 6.86052 10.56615 0.410934 0.513218 -0.134439
0.98865 5.54162 2.50669 0.651837 0.706651 0.209727
2.76807 0.32991 3.80232 -0.527123 -1.342860 -1.070802
5.21982 7.72254 3.74767 -0.965106 0.563919 -1.077213
2.96944 6.83707 2.59328 0.113980 1.052927 -0.757484
0.80838 5.55524 10.60409 1.261764 0.167245 -0.584452
2.83927 0.37834 6.47040 -0.690553 -0.437517 0.013015
5.05172 7.57066 6.35745 0.015312 -0.601025 0.458071
2.81012 6.88242 5.08950 -0.680745 -0.431830 0.497332
1.09431 5.48245 7.77245 -0.828270 -0.599442 0.921560
2.79107 0.31261 9.00686 -0.804002 0.458693 1.403367
5.00211 7.55229 9.09695 1.212147 0.068585 -0.953247
2.85995 6.86189 7.67908 0.966996 2.695714 1.949227
5.12440 0.75937 5.09579 -0.026226 0.733611 0.462679
7.55898 4.76459 1.09750 -0.539803 0.279728 0.013876
9.20320 3.23507 1.16894 0.043897 0.724966 0.422896
6.74942 2.43431 10.47707 -1.460330 0.575628 1.320939
5.42437 0.94464 2.42668 -0.353962 0.044601 0.293279
7.73309 4.98578 3.74616 -0.193086 0.211218 -1.051911
9.05811 3.22585 3.83679 1.614881 -1.002951 -0.037018
6.82042 2.80179 2.40908 -0.212157 -0.055801 1.200810
5.06108 0.68934 10.52997 -0.008355 0.282860 -2.176079
7.54513 4.99543 6.32997 1.680984 -1.712961 -0.046015
9.16197 3.41336 6.47004 -0.241542 0.523461 0.005704
6.78078 2.58455 5.13523 -1.779730 0.105650 0.487006
5.17350 1.04234 7.75411 0.863154 -0.393558 1.242793
7.68049 5.01419 9.08442 -0.025456 0.562182 0.142233
9.15438 3.40251 9.13903 0.225903 0.972474 0.917866
6.73915 2.80649 7.76920 0.781041 0.404635 0.278837
5.21641 5.18308 5.01043 -0.749751 -0.465444 0.997179
7.85511 8.32319 0.37429 -0.290053 1.125761 -2.000625
1.03981 7.83017 1.30946 0.440404 -0.835706 0.309211
6.77013 6.69031 10.44596 1.175669 0.798661 -1.151657
6.00424 5.86099 2.45755 -1.078985 0.386957 -1.891987
7.36415 0.58617 3.86670 0.562846 0.423213 1.367577
0.85883 7.84317 3.93191 1.686304 -1.649962 0.320252
7.79163 7.65897 2.57070 -0.395054 -1.195058 -0.410080
4.98113 5.00844 10.55106 1.909883 1.240199 1.001082
7.25470 0.56980 6.41492 0.194247 -0.374570 0.893280
9.34812 7.49035 6.10987 1.626806 -1.064878 0.112838
7.12719 6.94367 5.06012 -1.411977 0.087883 0.679533
5.99843 5.78741 7.68496 -1.841956 -0.404339 -1.423709
7.47329 0.77503 9.15078 -0.693042 -0.671591 -1.401573
0.87539 7.64457 9.37256 1.284280 -2.313627 -0.752235
7.65417 7.49129 7.97905 -0.739274 -0.398185 0.909573
7.05162 8.78827 10.52257 1.270197 -0.571316 1.664223
1.43057 4.53079 7.80246 -0.841428 0.732424 -0.004063
7.63443 0.81520 1.62785 0.564349 -0.258818 -0.020100
1.01921 8.48186 7.65637 0.600927 -0.046389 -1.090288
4.85185 4.46989 2.63235 1.131562 1.194279 -0.823237
4.62924 4.92476 7.92111 -0.703972 -0.497128 -0.216208
7.64161 7.77870 1.25365 0.271310 0.429252 0.317824
8.76758 7.19467 6.85116 -0.763223 -0.648917 -0.524026
-----------------------------------------------------------------------------------
total drift: 0.014906 0.004006 0.014500
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.9038660023 eV
energy without entropy= -740.9398892281 energy(sigma->0) = -740.91587374
d Force = 0.6690821E-01[-0.106E+02, 0.108E+02] d Energy = 0.7878306E-01-0.119E-01
d Force = 0.1648977E+02[-0.602E+02, 0.931E+02] d Ewald = 0.2855822E+02-0.121E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 477478 2
maximum distance moved by ions : 0.93E-02
--------------------------------------- Ionic step 3859 -------------------------------------------
RANDOM_SEED = 569612804 478120 2
--------------------------------------- Ionic step 3860 -------------------------------------------
RANDOM_SEED = 569612804 478762 2
--------------------------------------- Ionic step 3861 -------------------------------------------
RANDOM_SEED = 569612804 479404 2
--------------------------------------- Ionic step 3862 -------------------------------------------
RANDOM_SEED = 569612804 480046 2
--------------------------------------- Ionic step 3863 -------------------------------------------
RANDOM_SEED = 569612804 480688 2
--------------------------------------- Ionic step 3864 -------------------------------------------
RANDOM_SEED = 569612804 481330 2
--------------------------------------- Ionic step 3865 -------------------------------------------
RANDOM_SEED = 569612804 481972 2
--------------------------------------- Ionic step 3866 -------------------------------------------
RANDOM_SEED = 569612804 482614 2
--------------------------------------- Ionic step 3867 -------------------------------------------
RANDOM_SEED = 569612804 483256 2
--------------------------------------- Ionic step 3868 -------------------------------------------
RANDOM_SEED = 569612804 483898 2
--------------------------------------- Ionic step 3869 -------------------------------------------
RANDOM_SEED = 569612804 484540 2
--------------------------------------- Ionic step 3870 -------------------------------------------
RANDOM_SEED = 569612804 485182 2
--------------------------------------- Ionic step 3871 -------------------------------------------
--------------------------------------------
Iteration 3871( 1) number of electron 519.9999794 magnetization
--------------------------------------------
Iteration 3871( 2) number of electron 519.9999794 magnetization
--------------------------------------------
Iteration 3871( 3) number of electron 519.9999794 magnetization
--------------------------------------------
Iteration 3871( 4) number of electron 519.9999880 magnetization
--------------------------------------------
Iteration 3871( 5) number of electron 519.9999881 magnetization
--------------------------------------------
Iteration 3871( 6) number of electron 519.9999883 magnetization
--------------------------------------------
Iteration 3871( 7) number of electron 519.9999882 magnetization
--------------------------------------------
Iteration 3871( 8) number of electron 519.9999881 magnetization
--------------------------------------------
Iteration 3871( 9) number of electron 519.9999882 magnetization
--------------------------------------------
Iteration 3871( 10) number of electron 519.9999882 magnetization
--------------------------------------------
Iteration 3871( 11) number of electron 519.9999882 magnetization
--------------------------------------------
Iteration 3871( 12) number of electron 519.9999882 magnetization
--------------------------------------------
Iteration 3871( 13) number of electron 519.9999882 magnetization
--------------------------------------------
Iteration 3871( 14) number of electron 519.9999882 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 6.3726708 -1.9437171 8.7872061 12.1088910 1.0893655 7.9068924
in kB 11.9487243 -3.6444593 16.4759652 22.7041069 2.0425546 14.8253816
external PRESSURE = 8.2600767 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.99 kB
total pressure = 15.25 kB
Total+kin. 19.146 3.361 23.249 21.600 1.389 16.199
energy-cutoff : 400.00
volume of cell : 854.50
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.75069 3.90190 10.53816 0.159168 0.183790 -1.196504
1.44940 1.74722 1.21614 0.087809 0.199892 0.037145
3.58422 3.71031 2.51240 0.226847 -0.616220 1.229168
1.46859 1.72551 3.89812 0.109992 0.681969 0.739782
3.99236 4.00314 5.13564 1.819401 -0.630069 0.509525
1.53225 1.85279 6.55926 -0.920168 0.019508 -0.896624
3.75823 3.85763 7.83996 -0.074319 -1.214492 0.365366
1.55862 1.89779 9.12786 -0.668741 -0.510342 -0.026412
4.48333 8.64333 10.50363 -0.427022 0.547325 -0.162685
1.89549 6.10449 1.27082 0.226512 1.019503 -0.520740
4.04148 8.20547 2.56979 0.161685 -1.041570 -0.697466
1.91792 6.14914 3.90479 -0.722559 -0.240529 -1.472885
4.68659 8.79504 5.21750 0.492340 -1.076746 -0.700685
1.99056 6.10053 6.41617 -0.926855 -0.097163 0.369234
3.99436 8.24121 7.82593 0.744219 -0.169405 0.735547
1.84191 6.27331 9.26203 0.953226 0.259816 1.348090
8.68516 4.43910 10.47013 -0.738684 0.320154 0.312516
5.81623 1.94722 1.25870 -1.304112 1.498011 0.349874
8.08971 3.95855 2.45259 -0.183743 -0.958774 1.352613
6.00668 1.77698 3.86605 -0.110466 1.540811 0.584891
8.62454 4.35716 5.17448 -0.551981 -1.071231 -1.603214
5.91239 1.82911 6.47523 0.353110 0.388882 0.119051
7.97099 3.87660 7.84777 1.366221 0.917899 -1.320914
5.86996 1.86271 9.13539 1.103270 -0.485696 1.198823
9.42409 8.89460 10.64678 -1.728522 -1.493106 -0.478039
5.77958 5.91852 0.89793 1.625654 0.806234 0.627394
9.12325 8.88149 2.70502 0.615177 -2.076776 -0.281553
6.78752 6.75138 3.52205 0.867726 0.476104 1.038071
9.16957 8.91176 5.23984 0.430004 -0.585995 1.749173
6.14331 6.11776 6.17652 0.371478 -0.246765 -1.390849
8.60458 8.86103 8.01891 0.030289 1.504642 0.542569
6.59484 6.62252 8.90699 1.152580 0.416028 1.989888
0.69406 0.79258 5.26638 0.165764 0.834394 -0.010927
2.80856 4.56687 1.17513 -0.756441 0.744999 0.299844
4.29590 2.80679 1.15069 1.126840 -0.774621 0.044742
2.28265 2.60430 10.49122 0.694416 -0.230430 0.353245
0.73891 0.94231 2.59756 -0.950594 -0.651352 0.035746
2.97734 4.65543 3.94390 -0.263857 -0.128426 -0.427049
4.57653 2.85084 3.86873 -1.800479 1.116659 0.400264
2.28592 2.50748 2.58052 1.029205 0.700288 -0.664160
0.63841 1.00014 10.60643 0.413585 1.126416 -1.319978
2.97871 4.66769 6.47923 -0.159566 1.416955 -0.130704
4.54707 2.94924 6.47877 -1.058620 0.885644 0.113936
2.26126 2.55452 5.18906 -0.087676 -1.331622 -0.101700
0.66536 1.28708 7.85414 1.108936 -1.123856 0.926969
2.84901 4.71120 9.23791 0.496265 -0.184636 0.020923
4.52219 2.90910 9.23424 -1.233502 0.733671 0.326796
2.37955 2.76666 7.78174 0.402252 -0.705498 1.123695
0.86215 5.29809 5.18389 2.106801 -0.208619 -0.570966
2.61991 0.33781 1.15103 2.102718 -1.371419 0.382558
4.88772 7.45718 1.08098 -1.043851 1.775101 0.236099
2.77948 6.89225 10.54925 0.066019 -0.426719 0.641553
1.03235 5.52768 2.61282 -0.261664 -0.253922 -1.105360
2.75146 0.24727 3.83799 0.302443 0.759776 0.941265
5.30941 7.78130 3.69413 -1.298586 1.296553 1.159879
2.91470 6.91176 2.62373 1.054921 0.103959 -0.711779
0.88176 5.46201 10.52782 -0.401928 0.059741 0.936115
2.83008 0.37338 6.54429 -0.180646 0.792907 -1.135653
5.09602 7.59517 6.43009 -1.312332 0.931432 -0.130326
2.75275 6.85143 5.14278 0.408176 -0.016767 1.923705
1.00443 5.45862 7.89289 0.924383 -0.064364 -1.337717
2.75880 0.43435 9.11693 -0.959443 -0.038391 -0.056076
4.97328 7.66901 9.09903 1.275497 -0.683069 -0.109394
2.73033 7.08756 7.90055 0.034228 -0.751496 -1.832374
5.18633 0.85250 5.18912 -1.731446 -1.136724 -0.608376
7.52805 4.80292 1.08587 0.081886 0.113490 -0.306694
9.11872 3.25257 1.13053 0.299409 0.215513 1.023981
6.68196 2.46496 10.59969 -0.402396 0.753290 -0.152376
5.40750 0.93740 2.46575 -0.174655 -0.474185 0.220497
7.65101 4.99906 3.79998 1.236030 -0.524350 -0.460877
9.13460 3.21638 3.82386 -1.088218 0.914284 0.555989
6.73642 2.83156 2.56500 0.814220 -0.108880 -0.793674
5.02176 0.75276 10.42447 0.301078 -0.669560 0.289591
7.64993 4.95562 6.41757 -0.675793 0.129102 0.891675
9.08834 3.27732 6.50597 0.116483 0.779982 -0.185827
6.61634 2.68241 5.21895 1.003737 -0.516779 -1.005643
5.33007 0.99277 7.81553 -0.906426 -0.257503 -0.112945
7.68221 5.02292 9.09710 -0.056429 -0.257007 0.279922
9.21238 3.42406 9.15345 -0.537429 -0.193949 0.335066
6.73196 2.84610 7.83293 -0.493099 -0.258272 0.333173
5.26166 5.14453 5.28402 -1.753138 -0.888303 -0.912287
7.81934 8.47039 0.45672 -0.718549 1.135441 0.189117
1.00980 7.84709 1.36035 -0.104584 -0.791200 -0.389256
6.85627 6.75735 10.50822 -1.442873 -1.004603 -0.974635
5.92932 5.93377 2.51136 -0.757590 -1.495176 -2.411456
7.37079 0.55438 4.01929 -0.145017 1.283958 -1.169836
0.93723 7.75593 3.82716 0.181828 0.323882 2.766194
7.84796 7.64881 2.65240 -0.789804 -0.984660 -1.005631
5.06487 4.99179 10.62434 -0.843727 -0.629270 -0.399158
7.25953 0.55742 6.44147 0.888794 0.058064 -0.181929
9.40424 7.45767 6.09781 0.190067 -0.458218 0.887598
7.07528 6.95978 5.10393 0.201276 0.662824 0.845137
5.95738 5.81809 7.71536 -0.485965 0.359134 0.697271
7.41052 0.88827 9.16234 0.682785 -0.266833 -0.171136
0.78907 7.66404 9.41185 0.227155 -0.299282 0.328266
7.63203 7.60932 8.13472 -1.509585 -1.994319 -0.465528
6.92079 9.02631 10.68021 1.094148 -1.060199 0.976134
1.24316 4.45963 7.91915 -0.168304 1.217712 0.239889
7.78059 0.88407 1.81491 -1.173239 1.455054 -1.442254
0.89157 8.41559 7.54192 1.412819 -0.041504 -0.463058
4.63894 4.59258 2.54788 1.002313 0.778865 -0.511664
4.74353 4.78520 8.12491 0.155722 0.205707 -0.394260
7.77250 7.74663 1.41032 -0.500269 1.159256 -0.293870
8.72176 7.16370 6.77636 0.093880 0.176093 -0.770863
-----------------------------------------------------------------------------------
total drift: 0.007895 0.009853 -0.050414
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -742.2317635906 eV
energy without entropy= -742.2677635240 energy(sigma->0) = -742.24376357
d Force = 0.1266222E+01[-0.903E+01, 0.116E+02] d Energy = 0.1327898E+01-0.617E-01
d Force =-0.5548825E+02[-0.142E+03, 0.314E+02] d Ewald =-0.6340552E+02 0.792E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 485824 2
maximum distance moved by ions : 0.92E-02
--------------------------------------- Ionic step 3872 -------------------------------------------
RANDOM_SEED = 569612804 486466 2
--------------------------------------- Ionic step 3873 -------------------------------------------
RANDOM_SEED = 569612804 487108 2
--------------------------------------- Ionic step 3874 -------------------------------------------
RANDOM_SEED = 569612804 487750 2
--------------------------------------- Ionic step 3875 -------------------------------------------
RANDOM_SEED = 569612804 488392 2
--------------------------------------- Ionic step 3876 -------------------------------------------
RANDOM_SEED = 569612804 489034 2
--------------------------------------- Ionic step 3877 -------------------------------------------
RANDOM_SEED = 569612804 489676 2
--------------------------------------- Ionic step 3878 -------------------------------------------
RANDOM_SEED = 569612804 490318 2
--------------------------------------- Ionic step 3879 -------------------------------------------
RANDOM_SEED = 569612804 490960 2
--------------------------------------- Ionic step 3880 -------------------------------------------
RANDOM_SEED = 569612804 491602 2
--------------------------------------- Ionic step 3881 -------------------------------------------
--------------------------------------------
Iteration 3881( 1) number of electron 519.9999882 magnetization
--------------------------------------------
Iteration 3881( 2) number of electron 519.9999882 magnetization
--------------------------------------------
Iteration 3881( 3) number of electron 519.9999882 magnetization
--------------------------------------------
Iteration 3881( 4) number of electron 519.9999743 magnetization
--------------------------------------------
Iteration 3881( 5) number of electron 519.9999744 magnetization
--------------------------------------------
Iteration 3881( 6) number of electron 519.9999744 magnetization
--------------------------------------------
Iteration 3881( 7) number of electron 519.9999744 magnetization
--------------------------------------------
Iteration 3881( 8) number of electron 519.9999744 magnetization
--------------------------------------------
Iteration 3881( 9) number of electron 519.9999744 magnetization
--------------------------------------------
Iteration 3881( 10) number of electron 519.9999744 magnetization
--------------------------------------------
Iteration 3881( 11) number of electron 519.9999744 magnetization
--------------------------------------------
Iteration 3881( 12) number of electron 519.9999744 magnetization
--------------------------------------------
Iteration 3881( 13) number of electron 519.9999744 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 9.6995369 -5.1122431 7.8077269 -0.0191401 -0.4066107 0.8199998
in kB 18.1730777 -9.5783120 14.6285775 -0.0358610 -0.7618269 1.5363537
external PRESSURE = 7.7411144 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 5.88 kB
total pressure = 13.62 kB
Total+kin. 22.347 -1.955 20.482 0.041 -1.512 1.919
energy-cutoff : 400.00
volume of cell : 855.13
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.69539 3.95082 10.54593 0.772438 0.181175 1.275618
1.47298 1.80465 1.18971 -0.490284 -0.942526 1.431388
3.61630 3.69895 2.57505 -0.478495 0.748896 1.175941
1.44486 1.76845 3.95902 1.380615 0.180547 -2.475074
4.01394 4.04715 5.29178 -0.994500 -0.040732 -2.346380
1.46670 1.86784 6.52391 0.993989 -0.578365 1.311585
3.83532 3.78159 7.92076 -1.267720 -0.374519 -0.435650
1.60204 1.80662 9.12376 -0.337930 0.913976 0.899616
4.42914 8.72239 10.52655 1.714323 -0.676369 0.990655
1.89058 6.08323 1.21802 -0.034739 0.887899 1.057936
3.95845 8.18445 2.57296 1.479402 -0.047251 0.167471
1.86970 6.12976 3.89361 1.888947 -0.124851 0.562662
4.64382 8.77182 5.18042 0.448569 0.529605 -0.324320
1.93830 6.05208 6.49415 0.634672 1.476791 -2.346812
3.99813 8.18504 7.79356 0.095216 0.895785 -0.245236
1.84576 6.23571 9.30141 0.503023 0.465089 0.234646
8.65606 4.43635 10.49475 -0.765319 0.413381 -0.103860
5.72443 1.98792 1.29196 -0.117313 -1.203710 1.359661
8.05125 4.01066 2.49273 0.399647 -1.769433 -0.567845
5.96647 1.90115 3.89561 -0.213633 -0.989660 -0.662405
8.65599 4.33300 5.16805 -0.886695 0.592683 -0.699216
5.95531 1.81047 6.45460 -1.213794 0.080964 1.516943
8.00514 4.04184 7.79551 -1.651784 -1.180620 2.017388
5.89278 1.91943 9.25746 -0.456698 -1.471242 -1.517862
9.38628 8.91350 10.68039 0.116473 -0.389251 -1.368552
5.83517 5.88987 0.92270 -0.796148 0.227703 -1.197070
9.13778 8.92018 2.67206 -0.184852 0.706625 1.051418
6.79623 6.72397 3.52772 -1.895258 -0.544332 3.338735
9.24995 8.91228 5.27786 -1.955878 1.530945 -0.333967
6.15051 6.14472 6.19363 -0.942864 -0.119772 0.146018
8.64264 8.87737 8.02590 1.035886 -0.246653 0.429098
6.57818 6.70426 9.00712 0.137528 -0.400758 -1.876635
0.72469 0.87230 5.20559 -1.710521 -0.624055 2.035460
2.75912 4.63677 1.20108 1.161353 -1.916125 -0.235478
4.31683 2.76403 1.18889 -2.283714 1.791809 0.344971
2.31051 2.54882 10.52045 1.046103 1.283819 -0.291116
0.72315 0.87249 2.65008 -0.082340 1.166186 -1.200001
2.96260 4.69212 3.96966 0.859275 -0.801768 -0.102621
4.47588 2.92017 3.93980 0.362242 0.149915 0.283627
2.29649 2.55309 2.57415 -0.628707 -0.510959 -0.175920
0.72527 1.02374 10.51936 -1.733706 -1.016878 0.481366
3.09282 4.85499 6.53891 0.209225 -1.967315 0.437107
4.52711 2.94593 6.50869 -0.121823 0.330120 0.209225
2.28598 2.52175 5.22290 -0.454389 0.470264 -0.089872
0.70163 1.26873 7.89358 -0.098806 -0.982499 -1.442495
2.82397 4.72802 9.28489 0.413228 -0.241029 -0.633228
4.45543 2.97045 9.35382 -0.226499 -0.730448 -1.169495
2.41084 2.73454 7.79260 -0.046064 -0.058083 0.968568
0.97729 5.20724 5.20379 -1.067953 -0.559134 -0.344400
2.67426 0.31794 1.20285 -0.475085 0.762856 -0.119684
4.87735 7.53715 1.20649 -0.058216 0.253760 -1.533177
2.76117 6.84308 10.56659 0.605220 0.447891 0.354406
1.05286 5.51996 2.60452 -1.597279 -0.018544 -1.367520
2.72782 0.33116 3.88832 -0.055153 0.073085 -0.525744
5.19851 7.80962 3.79586 0.235453 -0.937484 -0.506750
2.94233 6.86697 2.60918 -0.675039 0.317346 0.040689
0.87822 5.39393 10.53417 -0.418287 0.857363 0.798517
2.83197 0.41691 6.51109 -0.805346 -0.291881 0.419121
5.08673 7.68728 6.41350 -0.696967 -1.467674 0.712652
2.66555 6.87393 5.17958 0.296045 -0.109529 1.290195
1.03867 5.39330 7.82196 -1.130363 0.569186 0.836847
2.69695 0.40922 9.14915 -0.491712 -0.077088 -0.497354
4.93125 7.67623 9.12588 0.722216 -0.373594 0.284160
2.60649 7.03842 7.83964 2.197132 0.814826 -0.181188
5.17139 0.83602 5.15687 -0.397068 0.548479 0.365413
7.52003 4.82563 1.05206 -0.395731 0.411514 0.851003
9.08575 3.29436 1.18524 0.937760 -0.481283 0.881177
6.53195 2.61577 10.66155 1.479601 -0.100789 -0.536610
5.33804 0.93365 2.56505 0.748031 1.433956 -1.088972
7.68163 4.99461 3.82788 0.189506 1.121315 -0.141739
9.11690 3.27588 3.87808 -0.133910 -0.156696 0.155461
6.80880 2.81010 2.54495 -0.786084 0.644671 -0.074722
4.99068 0.79276 10.50391 0.107845 -0.066344 -0.225833
7.52719 5.00215 6.38473 1.886849 -0.752849 0.404403
9.05429 3.33627 6.54468 0.075011 0.477407 -0.152778
6.67333 2.73766 5.16990 -0.201353 -0.402165 1.363756
5.22952 0.96177 7.84673 1.746602 2.007392 0.179799
7.66627 5.09152 9.15513 -0.018281 0.333476 -0.646260
9.13075 3.46936 9.20879 0.939428 -1.154810 -0.663151
6.66704 2.94931 7.95608 0.984803 0.053648 -1.285394
5.24894 5.10491 5.33052 0.812311 1.576466 -0.481588
7.80866 8.50841 0.48297 2.330029 -1.491958 1.096580
1.02422 7.81074 1.33478 -0.948492 0.253046 -0.229595
6.73485 6.76931 10.52580 0.564692 0.847524 1.854849
5.97528 5.88100 2.46489 0.012168 -0.063455 2.109553
7.37979 0.74938 3.98325 2.159384 -2.038068 -0.017152
0.84408 7.75755 3.96127 -0.254331 0.027091 -2.147657
7.84495 7.50612 2.62363 1.228770 1.346350 0.297188
5.07070 4.96617 10.70106 -1.278750 -0.318134 -0.354786
7.34925 0.61028 6.42430 0.174249 -0.013285 0.884505
9.43970 7.45834 6.18781 -0.632052 -1.018910 0.194183
7.09467 7.06436 5.13872 -0.210020 -0.542112 -0.477269
5.94584 5.94252 7.79077 -0.852574 -0.332680 -1.722516
7.47256 0.96261 9.17009 0.237486 -0.523104 0.449366
0.78947 7.60346 9.41970 -0.613262 0.758681 0.540659
7.56891 7.64170 8.18185 0.967761 0.793717 -0.958570
7.02477 8.95636 0.23723 -2.437781 0.931764 -1.245033
1.30862 4.48799 8.08120 0.296744 -0.823469 -0.136845
7.60771 1.01795 1.72449 0.988438 -0.926649 0.265304
1.02244 8.33334 7.44347 -1.015286 1.103437 1.185731
4.66463 4.59790 2.47293 0.563134 0.473882 -0.255581
4.71688 4.80438 8.10333 0.738399 0.392658 -0.052992
7.55005 7.75386 1.70478 -0.156633 0.399133 -1.730155
8.57579 7.11774 6.51641 0.004173 -0.050592 -0.057302
-----------------------------------------------------------------------------------
total drift: 0.007911 0.014616 -0.056811
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.4925959168 eV
energy without entropy= -741.5233494596 energy(sigma->0) = -741.50284710
d Force =-0.8978416E+00[-0.108E+02, 0.903E+01] d Energy =-0.7391677E+00-0.159E+00
d Force = 0.1429384E+00[-0.811E+02, 0.814E+02] d Ewald =-0.5751908E+01 0.589E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 492244 2
maximum distance moved by ions : 0.18E-01
--------------------------------------- Ionic step 3882 -------------------------------------------
RANDOM_SEED = 569612804 492886 2
--------------------------------------- Ionic step 3883 -------------------------------------------
RANDOM_SEED = 569612804 493528 2
--------------------------------------- Ionic step 3884 -------------------------------------------
RANDOM_SEED = 569612804 494170 2
--------------------------------------- Ionic step 3885 -------------------------------------------
RANDOM_SEED = 569612804 494812 2
--------------------------------------- Ionic step 3886 -------------------------------------------
RANDOM_SEED = 569612804 495454 2
--------------------------------------- Ionic step 3887 -------------------------------------------
RANDOM_SEED = 569612804 496096 2
--------------------------------------- Ionic step 3888 -------------------------------------------
RANDOM_SEED = 569612804 496738 2
--------------------------------------- Ionic step 3889 -------------------------------------------
RANDOM_SEED = 569612804 497380 2
--------------------------------------- Ionic step 3890 -------------------------------------------
RANDOM_SEED = 569612804 498022 2
--------------------------------------- Ionic step 3891 -------------------------------------------
--------------------------------------------
Iteration 3891( 1) number of electron 519.9999744 magnetization
--------------------------------------------
Iteration 3891( 2) number of electron 519.9999744 magnetization
--------------------------------------------
Iteration 3891( 3) number of electron 519.9999744 magnetization
--------------------------------------------
Iteration 3891( 4) number of electron 519.9999806 magnetization
--------------------------------------------
Iteration 3891( 5) number of electron 519.9999806 magnetization
--------------------------------------------
Iteration 3891( 6) number of electron 519.9999805 magnetization
--------------------------------------------
Iteration 3891( 7) number of electron 519.9999804 magnetization
--------------------------------------------
Iteration 3891( 8) number of electron 519.9999805 magnetization
--------------------------------------------
Iteration 3891( 9) number of electron 519.9999805 magnetization
--------------------------------------------
Iteration 3891( 10) number of electron 519.9999805 magnetization
--------------------------------------------
Iteration 3891( 11) number of electron 519.9999805 magnetization
--------------------------------------------
Iteration 3891( 12) number of electron 519.9999805 magnetization
--------------------------------------------
Iteration 3891( 13) number of electron 519.9999805 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 10.1819368 0.7791298 -0.5465801 -2.1114818 -3.3161053 -7.7985083
in kB 19.0568241 1.4582432 -1.0229959 -3.9519139 -6.2065241 -14.5959265
external PRESSURE = 6.4973571 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.66 kB
total pressure = 13.16 kB
Total+kin. 25.777 8.557 5.144 -3.929 -5.569 -13.754
energy-cutoff : 400.00
volume of cell : 856.03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.70922 3.95766 10.61438 0.042584 -0.473120 -0.719439
1.37949 1.76844 1.22988 0.662624 -0.032181 -0.112403
3.69763 3.79308 2.66410 -0.566087 -1.130610 -2.360622
1.53763 1.73333 3.85788 -0.703083 0.017546 2.350955
3.98725 4.12938 5.24008 1.127249 -1.183661 0.679722
1.43494 1.87626 6.59041 1.025723 0.091323 -1.125338
3.78329 3.81919 7.92843 1.432475 0.820529 1.020628
1.60190 1.88644 9.20992 -1.305414 -0.376501 -1.140440
4.50750 8.67277 10.58185 0.319558 0.927250 -1.864185
1.90715 6.17726 1.25255 0.115648 -0.402643 -0.640562
4.06947 8.22085 2.56242 -1.044191 -0.905225 -0.772653
1.91026 6.10548 3.87376 -0.912021 0.514347 0.152272
4.66512 8.72450 5.18374 -0.224873 1.248191 1.529168
1.93964 6.13171 6.45316 -0.861466 -0.627216 1.200113
3.99792 8.25123 7.78726 -0.482323 0.142799 1.481917
1.80190 6.23611 9.33129 1.512383 0.375848 0.335898
8.64764 4.44714 10.60504 -0.657296 0.778366 -1.632932
5.74080 2.06210 1.31703 -0.192279 1.524377 -2.618047
8.08414 3.98901 2.54391 -0.900182 -0.223979 -0.392601
6.00466 1.88052 3.88586 0.468067 0.544654 1.100050
8.58085 4.34132 5.12130 0.632351 0.847789 1.016316
5.89810 1.91807 6.48626 0.261476 -0.084951 0.897393
7.93840 4.09025 7.79100 0.045023 -0.657252 2.476072
5.84207 1.93567 9.25453 0.891317 0.206219 0.949145
9.34940 8.95615 10.64429 -0.982702 -0.249702 -0.159726
5.79594 5.91206 0.91833 0.404453 -0.664303 -1.794669
9.09451 8.88448 2.69469 -0.649260 -0.072394 -0.471833
6.75388 6.72201 3.57616 0.767349 -0.425276 -1.547901
9.20555 8.98697 5.29062 -0.330987 -1.923793 1.014789
6.10356 6.14692 6.16941 -0.173830 -0.228001 2.429051
8.70261 8.91048 8.06167 -0.329171 -0.348498 0.058122
6.55765 6.75579 8.98555 0.314358 -1.256009 -0.131487
0.61575 0.87139 5.33673 1.546024 1.061375 -0.701221
2.80003 4.56581 1.23589 -0.703649 1.725204 0.296666
4.26802 2.89100 1.19197 1.174403 -1.651832 1.393346
2.31958 2.53680 10.57717 -0.308942 0.773501 0.689364
0.60019 0.98103 2.59979 1.218734 -0.678955 0.028939
2.98955 4.66886 3.92701 -0.367896 0.796591 0.950674
4.57977 2.99683 4.05699 -1.142778 -0.371753 -1.624427
2.24481 2.52824 2.55367 1.516483 0.592281 0.684323
0.63392 1.03182 10.55493 0.222214 0.205365 0.255049
3.09918 4.78472 6.59272 -1.085388 0.529941 -1.188901
4.60190 3.07533 6.50006 -0.890497 -0.319612 0.167405
2.29548 2.47380 5.24293 -0.871098 0.608000 -0.685106
0.73226 1.23468 7.90451 0.677240 0.370522 1.331174
2.84711 4.75517 9.27036 -0.012629 0.266966 0.881598
4.41853 2.88014 9.36424 -0.582865 0.772600 -0.286950
2.42536 2.79810 7.95297 -1.136432 -1.358735 -1.532761
0.96802 5.11155 5.14551 0.747158 0.918274 -0.733808
2.65675 0.34367 1.20345 0.756067 -0.710357 0.605972
4.88125 7.47477 1.08377 -0.995779 1.205064 2.211622
2.79596 6.91526 10.62430 -0.716999 -0.366050 -0.839309
1.00561 5.58432 2.50943 -0.019087 -0.183741 1.311305
2.71584 0.32573 3.93684 0.327566 -0.556959 -1.772023
5.20892 7.76447 3.80684 -0.231606 0.104277 -0.850965
2.95855 6.88900 2.57032 0.100953 0.803076 0.682360
0.82066 5.49097 10.60838 0.327167 -0.590241 0.207015
2.82559 0.45177 6.48082 -0.099909 -0.269332 1.069295
4.92426 7.59204 6.49531 0.935757 0.226649 -2.567105
2.68731 6.86478 5.24441 0.639481 -0.075189 -2.234874
1.02113 5.43622 7.82298 -0.321607 0.891206 0.379993
2.74048 0.40445 9.14039 -0.294266 -0.063905 0.694904
5.05950 7.69322 9.13127 -1.493280 1.208067 -0.383130
2.66959 7.08429 7.82408 0.800053 0.107974 0.538625
5.18414 0.83345 5.16729 -0.504604 -0.081594 0.232357
7.51135 4.87627 1.11495 0.426685 -0.427296 0.150737
9.08915 3.28241 1.35134 0.649774 0.505209 -1.640979
6.61312 2.65677 10.69455 -0.053526 -0.716992 -0.682874
5.40901 1.10802 2.53888 -1.670355 -2.834372 1.077103
7.68774 5.11268 3.78430 0.932007 -0.716148 0.397977
9.05097 3.27314 3.92324 -0.075830 -0.248380 -0.570529
6.75550 2.87395 2.55458 0.417926 0.988722 0.707978
5.04833 0.81930 10.60614 -0.598043 -0.273453 -0.619352
7.56302 5.00093 6.33145 -0.507299 0.011431 1.625842
9.08211 3.40671 6.61094 0.040186 -0.017412 -0.319228
6.71064 2.66908 5.19356 0.232994 0.357733 0.625886
5.29842 1.12667 7.85810 0.280878 -0.550182 0.049489
7.61745 5.14856 9.21956 0.423944 -0.115075 -1.440002
9.12902 3.48134 9.23900 0.377665 -0.192440 1.239437
6.66309 3.02464 7.98322 0.832255 -0.640978 -1.055972
5.28642 5.17870 5.22742 -1.541588 -0.071180 -0.900736
7.78384 8.47502 0.50562 5.197112 -0.306734 0.843071
0.86627 7.83906 1.27073 1.544464 -0.417138 0.321735
6.67499 6.90370 10.55672 0.569225 -1.751512 0.415916
5.93305 5.79537 2.49566 0.004817 2.179790 1.167566
7.51700 0.69718 3.98778 -2.027271 0.590848 -0.157606
0.87805 7.74210 3.90010 0.224173 -0.255592 0.448539
7.78433 7.56055 2.55877 -0.694497 0.281780 2.355049
5.05866 4.92175 10.66138 0.864080 2.074761 0.865556
7.41088 0.68099 6.49531 -1.050519 -0.308007 0.834389
9.39411 7.32000 6.28939 2.274680 2.335026 -3.516171
7.03053 7.00033 5.16213 0.484605 1.672432 -0.421075
5.85392 5.99452 7.76635 1.160720 -0.818242 -1.342784
7.48742 0.90387 9.29149 -0.018787 0.236923 -0.153563
9.64441 7.81194 9.52169 0.757342 0.031344 -0.555137
7.55188 7.70665 8.17048 1.161373 0.653246 -1.136739
7.01748 8.74488 0.14168 -5.065208 1.861903 -2.402256
1.36958 4.53731 7.81961 0.133623 -1.371986 0.553036
7.66481 1.06641 1.71088 0.351422 -1.123437 0.407040
1.06509 8.45831 7.52826 -0.405067 -0.427151 -0.013866
4.82755 4.60690 2.54244 -0.480910 -0.191174 -0.089318
4.83480 4.77179 8.16292 -0.759635 -0.986909 -0.081230
7.68462 7.91583 1.37806 -0.554652 -0.754444 0.547517
8.73243 7.16593 6.91040 -2.747806 -0.920265 2.057105
-----------------------------------------------------------------------------------
total drift: 0.008421 0.007252 0.009732
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.2479464980 eV
energy without entropy= -741.2597635854 energy(sigma->0) = -741.25188553
d Force =-0.1997466E+00[-0.106E+02, 0.102E+02] d Energy =-0.2446494E+00 0.449E-01
d Force = 0.2699000E+02[-0.737E+02, 0.128E+03] d Ewald = 0.2049008E+02 0.650E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 498664 2
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 3892 -------------------------------------------
RANDOM_SEED = 569612804 499306 2
--------------------------------------- Ionic step 3893 -------------------------------------------
RANDOM_SEED = 569612804 499948 2
--------------------------------------- Ionic step 3894 -------------------------------------------
RANDOM_SEED = 569612804 500590 2
--------------------------------------- Ionic step 3895 -------------------------------------------
RANDOM_SEED = 569612804 501232 2
--------------------------------------- Ionic step 3896 -------------------------------------------
RANDOM_SEED = 569612804 501874 2
--------------------------------------- Ionic step 3897 -------------------------------------------
RANDOM_SEED = 569612804 502516 2
--------------------------------------- Ionic step 3898 -------------------------------------------
RANDOM_SEED = 569612804 503158 2
--------------------------------------- Ionic step 3899 -------------------------------------------
RANDOM_SEED = 569612804 503800 2
--------------------------------------- Ionic step 3900 -------------------------------------------
RANDOM_SEED = 569612804 504442 2
--------------------------------------- Ionic step 3901 -------------------------------------------
RANDOM_SEED = 569612804 505084 2
--------------------------------------- Ionic step 3902 -------------------------------------------
RANDOM_SEED = 569612804 505726 2
--------------------------------------- Ionic step 3903 -------------------------------------------
RANDOM_SEED = 569612804 506368 2
--------------------------------------- Ionic step 3904 -------------------------------------------
RANDOM_SEED = 569612804 507010 2
--------------------------------------- Ionic step 3905 -------------------------------------------
RANDOM_SEED = 569612804 507652 2
--------------------------------------- Ionic step 3906 -------------------------------------------
RANDOM_SEED = 569612804 508294 2
--------------------------------------- Ionic step 3907 -------------------------------------------
RANDOM_SEED = 569612804 508936 2
--------------------------------------- Ionic step 3908 -------------------------------------------
RANDOM_SEED = 569612804 509578 2
--------------------------------------- Ionic step 3909 -------------------------------------------
RANDOM_SEED = 569612804 510220 2
--------------------------------------- Ionic step 3910 -------------------------------------------
RANDOM_SEED = 569612804 510862 2
--------------------------------------- Ionic step 3911 -------------------------------------------
RANDOM_SEED = 569612804 511504 2
--------------------------------------- Ionic step 3912 -------------------------------------------
RANDOM_SEED = 569612804 512146 2
--------------------------------------- Ionic step 3913 -------------------------------------------
RANDOM_SEED = 569612804 512788 2
--------------------------------------- Ionic step 3914 -------------------------------------------
RANDOM_SEED = 569612804 513430 2
--------------------------------------- Ionic step 3915 -------------------------------------------
RANDOM_SEED = 569612804 514072 2
--------------------------------------- Ionic step 3916 -------------------------------------------
RANDOM_SEED = 569612804 514714 2
--------------------------------------- Ionic step 3917 -------------------------------------------
RANDOM_SEED = 569612804 515356 2
--------------------------------------- Ionic step 3918 -------------------------------------------
RANDOM_SEED = 569612804 515998 2
--------------------------------------- Ionic step 3919 -------------------------------------------
RANDOM_SEED = 569612804 516640 2
--------------------------------------- Ionic step 3920 -------------------------------------------
RANDOM_SEED = 569612804 517282 2
--------------------------------------- Ionic step 3921 -------------------------------------------
RANDOM_SEED = 569612804 517924 2
--------------------------------------- Ionic step 3922 -------------------------------------------
RANDOM_SEED = 569612804 518566 2
--------------------------------------- Ionic step 3923 -------------------------------------------
--------------------------------------------
Iteration 3923( 1) number of electron 519.9999805 magnetization
--------------------------------------------
Iteration 3923( 2) number of electron 519.9999805 magnetization
--------------------------------------------
Iteration 3923( 3) number of electron 519.9999805 magnetization
--------------------------------------------
Iteration 3923( 4) number of electron 520.0000039 magnetization
--------------------------------------------
Iteration 3923( 5) number of electron 520.0000040 magnetization
--------------------------------------------
Iteration 3923( 6) number of electron 520.0000040 magnetization
--------------------------------------------
Iteration 3923( 7) number of electron 520.0000041 magnetization
--------------------------------------------
Iteration 3923( 8) number of electron 520.0000040 magnetization
--------------------------------------------
Iteration 3923( 9) number of electron 520.0000041 magnetization
--------------------------------------------
Iteration 3923( 10) number of electron 520.0000040 magnetization
--------------------------------------------
Iteration 3923( 11) number of electron 520.0000041 magnetization
--------------------------------------------
Iteration 3923( 12) number of electron 520.0000041 magnetization
--------------------------------------------
Iteration 3923( 13) number of electron 520.0000041 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -4.6921517 -4.3664019 -15.9323417 -4.5517324 1.6732084 -11.6330931
in kB -8.7235690 -8.1179405 -29.6211399 -8.4625038 3.1108008 -21.6280496
external PRESSURE = -15.4875498 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.23 kB
total pressure = -9.26 kB
Total+kin. -3.365 -1.388 -23.031 -7.763 3.489 -21.086
energy-cutoff : 400.00
volume of cell : 861.76
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.76707 4.00049 10.61311 0.463918 0.705842 -0.093527
1.43976 1.70597 1.29632 0.290917 1.110200 -0.788484
3.51564 3.85478 2.50816 0.179140 -0.584291 0.934330
1.47272 1.81355 3.92052 -0.403756 -0.187893 0.320441
3.98178 4.10815 5.23550 0.197319 -0.389783 -0.462576
1.57818 1.87870 6.63044 -1.924797 0.739195 1.232833
3.80211 3.83287 7.91200 -0.888302 1.266330 1.692248
1.48963 1.97351 9.31852 -1.490028 -0.896544 -2.285928
4.50789 8.74422 10.58563 -1.219834 -0.243827 0.293325
1.70893 6.27309 1.24208 1.570955 -0.671579 -1.684454
3.99728 8.18210 2.62659 0.705340 -0.284294 -0.608111
1.87045 6.19919 3.86320 0.115745 0.009184 0.776034
4.62207 8.92540 5.22752 1.041423 -1.283879 -0.481112
2.04074 6.21132 6.48878 -0.638485 -0.543755 0.417480
4.03975 8.45323 7.91422 0.504386 -2.306985 0.864853
2.04723 6.34373 9.33998 -1.264238 -1.034235 -0.483362
8.75092 4.55854 10.65719 -0.526521 0.578370 0.218758
5.68936 2.03878 1.29331 -0.376540 -0.221344 2.489424
8.13998 4.09217 2.60807 0.166637 -2.165251 -2.206018
5.98934 2.00388 3.98176 -0.511902 0.923031 -0.679296
8.66817 4.53848 5.23904 0.462780 -0.125716 1.084743
5.96270 1.92927 6.57860 -0.305743 0.282219 1.850103
7.99470 4.17781 7.89008 0.382560 -1.622068 0.204672
5.90423 2.00490 9.27395 2.465672 0.846116 1.953694
9.32825 9.00202 10.81871 0.628718 0.671462 -2.309018
5.77630 6.07815 0.93297 -0.152799 -1.031792 -1.962068
9.00045 9.03364 2.79149 -0.391677 -0.736490 0.470842
6.81320 6.77183 3.56150 -1.085264 0.527005 -0.315986
9.19527 9.10880 5.36805 -1.997838 -0.344944 0.435123
6.03353 6.36574 6.17086 -0.437604 -1.752555 1.851719
8.83093 8.91488 8.11274 -2.543173 0.494103 1.406900
6.63819 6.82927 8.96786 0.316775 -0.953986 -0.616923
0.61923 0.94245 5.28351 0.250507 0.221841 0.322028
2.74288 4.68602 1.08736 0.358183 -0.255216 1.929523
4.22716 2.78968 1.18885 -0.227329 1.559920 0.024615
2.27075 2.51130 10.66404 1.745962 1.355664 -0.070627
0.60319 0.98789 2.62994 0.865659 0.217464 0.550711
2.92957 4.72687 3.97149 -0.131899 0.589064 -0.898673
4.46024 2.99865 3.99667 0.657537 0.393127 0.181241
2.28861 2.58588 2.57587 -0.068651 -0.701687 0.801156
0.65625 1.02886 10.69001 -1.606987 -1.503542 -0.248372
2.99150 4.70764 6.53865 -1.173471 1.467019 -0.597007
4.49651 3.06713 6.60035 1.439109 -1.487046 -1.405960
2.30131 2.46563 5.22214 0.332755 0.653729 0.175708
0.68054 1.32088 7.96325 0.940806 -0.140947 -0.062074
2.88665 4.79762 9.32981 0.302241 -0.289688 0.285838
4.48358 3.01451 9.37479 -0.367739 -0.101984 -0.195171
2.34740 2.81048 7.98992 1.333262 -0.129508 -0.534968
0.94572 5.35420 5.07844 -0.239564 0.443629 1.044737
2.71119 0.31230 1.29051 -1.046700 1.292832 -0.381202
4.88110 7.60273 1.16106 0.368201 -0.628955 -0.481381
2.85029 6.96140 10.64625 -0.938675 0.636124 0.907547
0.94709 5.60447 2.53656 -0.168376 -0.232317 0.847286
2.70634 0.27663 3.89909 -1.005890 1.730319 0.255702
5.15294 7.75410 3.83095 -0.036563 0.925838 0.333967
2.78881 6.98325 2.55199 1.048392 0.270922 0.824021
0.81499 5.57347 10.56732 0.912701 0.749357 0.544960
2.79620 0.57201 6.65735 0.588303 -0.616044 -1.265696
5.03050 7.74873 6.46819 -1.464862 2.392339 -0.558706
2.74363 6.99659 5.25962 -0.536920 -0.518537 -1.336399
1.11727 5.54718 7.86419 -0.253574 1.121488 -0.887401
2.66220 0.43134 9.20995 0.128036 0.229132 1.024775
5.09555 7.84581 9.16622 -0.601186 0.494029 -0.206438
2.87888 7.03744 7.90173 0.450388 1.378314 -0.331805
5.10709 1.03993 5.23389 -0.799149 -1.248972 0.828623
7.64924 4.93572 1.18310 -1.083636 0.623928 -0.251852
9.26973 3.43508 1.37659 -0.770768 -0.214467 0.033912
6.58538 2.63553 10.75826 0.373351 -0.270968 -0.675556
5.40234 1.04717 2.64883 -0.427193 1.045818 -1.934552
7.75033 5.17975 3.80461 -0.772110 1.248879 1.339723
9.19820 3.47149 3.98663 -0.891451 -0.601211 0.051721
6.72947 2.97160 2.65284 0.985037 0.731083 -0.249579
5.00834 0.81331 10.63613 0.337620 0.362777 0.064800
7.66002 5.17442 6.53721 0.204740 -0.517522 -1.641904
9.26218 3.53089 6.67126 -1.287093 1.304281 -0.137043
6.74166 2.79168 5.38043 -0.787608 0.294049 -1.407569
5.31638 1.16979 8.04762 -1.007038 -0.950866 -3.450429
7.74659 5.23969 9.14532 0.180650 0.120341 1.016165
9.16852 3.49893 9.41566 -0.134472 0.469148 0.572437
6.77477 3.03889 8.00525 -0.156182 -0.149879 -0.491783
5.15103 5.29088 5.31160 0.779387 0.495601 0.020851
7.74549 8.54991 0.45755 -1.478566 0.326139 0.047493
0.78983 7.80914 1.38029 1.242976 -0.195761 -1.870176
6.71418 6.88581 10.51838 0.341098 -0.774435 2.029333
5.81097 5.98982 2.51066 1.739548 -0.341335 1.178569
7.30652 0.84783 4.04643 2.568333 -1.278028 0.976821
0.80103 7.85720 3.93283 -0.327845 -0.073903 -0.519557
7.65285 7.83268 2.62287 0.147630 -1.090677 1.290770
5.16645 5.01185 10.70915 -1.017848 0.324401 1.087460
7.27252 0.70277 6.57319 1.132947 -0.050836 0.166133
9.33607 7.65423 6.33692 4.016987 0.342914 -3.404519
7.04304 7.14522 5.15014 0.403699 -0.087553 -0.279795
5.89684 6.11703 7.78672 -0.871556 -1.537753 -1.852763
7.49214 1.00496 9.25174 0.232988 -0.943673 0.821405
0.79386 7.69965 9.37647 0.048350 0.148966 1.671776
7.57205 7.70309 8.02023 2.425491 1.972684 0.566282
6.71112 8.90019 0.21999 1.284745 0.444474 -0.611195
1.30360 4.61692 7.61325 0.039196 -0.854688 0.840863
7.77176 1.04682 1.70504 -0.391307 0.103375 -0.079050
1.10379 8.43723 7.52251 1.563781 0.491773 -0.569592
4.68263 4.62333 2.57237 0.197832 0.251154 -0.665212
4.71751 4.91544 8.08306 -0.122374 -0.590343 -0.109298
7.58910 7.99845 1.37383 0.218239 0.114975 0.089248
8.61259 7.28365 6.76228 -3.317620 -1.738696 1.382477
-----------------------------------------------------------------------------------
total drift: 0.008246 -0.006279 -0.011969
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.9903062478 eV
energy without entropy= -741.0152673553 energy(sigma->0) = -740.99862662
d Force = 0.1290195E+00[-0.105E+02, 0.107E+02] d Energy =-0.2576403E+00 0.387E+00
d Force =-0.3668741E+02[-0.141E+03, 0.675E+02] d Ewald =-0.9548487E+02 0.588E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 519208 2
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 3924 -------------------------------------------
RANDOM_SEED = 569612804 519850 2
--------------------------------------- Ionic step 3925 -------------------------------------------
RANDOM_SEED = 569612804 520492 2
--------------------------------------- Ionic step 3926 -------------------------------------------
RANDOM_SEED = 569612804 521134 2
--------------------------------------- Ionic step 3927 -------------------------------------------
RANDOM_SEED = 569612804 521776 2
--------------------------------------- Ionic step 3928 -------------------------------------------
RANDOM_SEED = 569612804 522418 2
--------------------------------------- Ionic step 3929 -------------------------------------------
RANDOM_SEED = 569612804 523060 2
--------------------------------------- Ionic step 3930 -------------------------------------------
RANDOM_SEED = 569612804 523702 2
--------------------------------------- Ionic step 3931 -------------------------------------------
RANDOM_SEED = 569612804 524344 2
--------------------------------------- Ionic step 3932 -------------------------------------------
RANDOM_SEED = 569612804 524986 2
--------------------------------------- Ionic step 3933 -------------------------------------------
RANDOM_SEED = 569612804 525628 2
--------------------------------------- Ionic step 3934 -------------------------------------------
RANDOM_SEED = 569612804 526270 2
--------------------------------------- Ionic step 3935 -------------------------------------------
RANDOM_SEED = 569612804 526912 2
--------------------------------------- Ionic step 3936 -------------------------------------------
RANDOM_SEED = 569612804 527554 2
--------------------------------------- Ionic step 3937 -------------------------------------------
RANDOM_SEED = 569612804 528196 2
--------------------------------------- Ionic step 3938 -------------------------------------------
RANDOM_SEED = 569612804 528838 2
--------------------------------------- Ionic step 3939 -------------------------------------------
RANDOM_SEED = 569612804 529480 2
--------------------------------------- Ionic step 3940 -------------------------------------------
RANDOM_SEED = 569612804 530122 2
--------------------------------------- Ionic step 3941 -------------------------------------------
RANDOM_SEED = 569612804 530764 2
--------------------------------------- Ionic step 3942 -------------------------------------------
RANDOM_SEED = 569612804 531406 2
--------------------------------------- Ionic step 3943 -------------------------------------------
RANDOM_SEED = 569612804 532048 2
--------------------------------------- Ionic step 3944 -------------------------------------------
--------------------------------------------
Iteration 3944( 1) number of electron 520.0000041 magnetization
--------------------------------------------
Iteration 3944( 2) number of electron 520.0000041 magnetization
--------------------------------------------
Iteration 3944( 3) number of electron 520.0000041 magnetization
--------------------------------------------
Iteration 3944( 4) number of electron 520.0000141 magnetization
--------------------------------------------
Iteration 3944( 5) number of electron 520.0000138 magnetization
--------------------------------------------
Iteration 3944( 6) number of electron 520.0000137 magnetization
--------------------------------------------
Iteration 3944( 7) number of electron 520.0000138 magnetization
--------------------------------------------
Iteration 3944( 8) number of electron 520.0000138 magnetization
--------------------------------------------
Iteration 3944( 9) number of electron 520.0000138 magnetization
--------------------------------------------
Iteration 3944( 10) number of electron 520.0000138 magnetization
--------------------------------------------
Iteration 3944( 11) number of electron 520.0000138 magnetization
--------------------------------------------
Iteration 3944( 12) number of electron 520.0000138 magnetization
--------------------------------------------
Iteration 3944( 13) number of electron 520.0000138 magnetization
--------------------------------------------
Iteration 3944( 14) number of electron 520.0000138 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 7.5207717 2.5286212 -11.9593611 -1.9118613 2.7045191 -9.3045483
in kB 14.0144579 4.7119174 -22.2854741 -3.5626263 5.0396915 -17.3384069
external PRESSURE = -1.1863663 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.05 kB
total pressure = 4.87 kB
Total+kin. 21.035 10.096 -16.530 -3.006 3.904 -17.011
energy-cutoff : 400.00
volume of cell : 859.80
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.72680 4.00784 10.62605 1.337587 -0.575069 1.529352
1.47781 1.74383 1.29193 -0.682549 1.024882 -0.330731
3.65109 3.85277 2.64862 0.850252 0.584222 -1.235045
1.48953 1.84681 3.98044 -0.473605 -0.025589 -0.883864
4.04392 4.15514 5.22165 -1.212129 -1.534820 0.200919
1.53935 1.96753 6.67660 -0.859547 -0.680804 -1.456961
3.65394 3.93402 7.89570 1.730604 -0.301864 0.649399
1.54329 1.90396 9.31343 -1.374920 -0.221582 -1.132446
4.46089 8.78657 10.57986 0.424146 -0.014351 0.508498
1.91257 6.16480 1.20428 -0.241630 -0.596732 0.935267
3.97973 8.23737 2.56965 0.657735 -0.840732 0.800046
1.84414 6.18392 3.81764 0.731618 0.635240 1.084922
4.67851 8.89122 5.16181 -1.752069 -0.059799 -0.565143
1.84717 6.20475 6.38944 1.620482 0.328217 -0.750638
4.06332 8.40845 7.85293 -0.637295 0.147911 0.086865
2.00594 6.31172 9.32633 0.551157 0.229631 -0.127099
8.67270 4.66526 10.58309 0.087052 -1.386109 0.644711
5.69776 2.02137 1.30506 -0.754856 1.151861 0.500837
8.08930 4.05858 2.50526 -0.321587 -1.428708 0.168415
6.02019 1.95270 3.98778 0.879904 1.300083 0.122037
8.60136 4.52531 5.22599 -0.747292 -1.425298 -0.547765
5.82259 1.92494 6.60527 1.630385 1.372217 -0.837485
8.03175 4.07407 7.91565 -0.581777 -1.709915 -0.814838
5.85743 1.99109 9.31192 0.356979 -0.020031 -0.039004
9.35426 8.94210 10.71689 -1.031290 1.231301 2.167120
5.78146 6.07277 0.87249 -0.606377 -0.870826 -0.548485
9.02710 8.89099 2.74691 -0.367879 2.401731 0.252955
6.72876 6.73662 3.62051 0.555735 0.443278 -0.124951
9.16225 9.10316 5.42792 0.228091 0.523443 -1.081202
6.00650 6.27475 6.19865 1.024166 -0.191272 0.905689
8.81531 8.99882 8.16105 0.499044 -0.146266 -2.140970
6.71237 6.82479 8.92494 -0.686541 -1.154070 1.554929
0.63231 0.98687 5.39348 0.333762 -0.130642 -0.883075
2.81033 4.65737 1.25871 -0.757586 0.377062 -0.819353
4.31086 2.97725 1.30412 1.128265 -1.438806 -1.457897
2.39932 2.57856 10.55308 -0.488488 0.419215 2.184690
0.69166 1.00904 2.64235 0.447170 0.141198 0.506202
3.10136 4.84681 3.95267 -2.042642 -0.280367 0.238780
4.48890 3.01452 3.98479 0.387945 -0.075861 0.302646
2.35864 2.57900 2.51997 -0.661331 0.330434 2.304710
0.68458 0.96793 10.67708 -0.445016 0.812376 -0.973194
3.00603 4.86669 6.44551 -0.601472 -0.069197 1.517212
4.51579 3.10297 6.60297 -0.551835 0.075412 -0.721646
2.24455 2.68964 5.27660 -0.282598 -0.852464 -0.591428
0.70368 1.34988 7.98922 -1.074053 -1.515376 0.083076
2.92260 4.78958 9.33199 -1.301265 0.272551 -1.109962
4.52194 3.04488 9.38807 -0.729634 -0.010632 -0.733291
2.37359 2.73364 7.95845 1.715071 2.214385 0.111899
0.91319 5.25849 5.10969 1.134165 1.064689 -0.253175
2.64856 0.31614 1.24388 0.132842 0.838223 -0.663718
4.78222 7.51038 1.11450 0.569428 1.630176 -0.605174
2.89677 6.81260 10.66026 -0.541510 1.578383 -0.656977
0.96095 5.61709 2.48973 0.318360 0.111284 0.755593
2.71516 0.42351 3.86543 0.338718 -0.176318 0.658962
5.22382 7.91989 3.79149 -0.513748 -0.402818 -0.497884
2.97554 6.88956 2.66601 -0.856464 1.194980 -1.171844
0.93327 5.49127 10.57637 -0.151600 0.545328 -0.035795
2.81856 0.64974 6.58928 0.651278 -1.950108 0.202916
5.02838 7.77118 6.35644 -1.353454 -0.329044 1.544032
2.59819 7.02400 5.15033 0.176109 -1.054876 0.565396
1.09436 5.62661 7.89421 -0.065442 0.488096 -0.210922
2.62456 0.50108 9.22986 1.187309 -1.485138 0.159753
5.07145 7.88440 9.19539 -0.175130 0.235525 -1.099840
2.82290 7.17135 7.84719 0.239274 -0.252167 0.404713
5.04696 0.97970 5.30706 1.726722 0.975925 -0.909070
7.58204 4.97913 1.12636 -0.684444 0.271070 -0.789895
9.11059 3.38419 1.25940 1.069397 -0.253431 0.308483
6.55678 2.63301 10.75984 1.149528 0.047872 -1.188184
5.48403 1.11883 2.61100 -1.517936 -1.746958 0.265722
7.65508 5.16945 3.74354 0.572870 0.722398 1.848953
9.06512 3.42975 3.97808 0.368926 -0.431532 -0.004165
6.79790 2.92536 2.67303 0.299298 1.102118 -0.802494
4.96328 0.88820 10.67793 -0.333543 0.029165 -0.764940
7.59805 5.06890 6.47808 -0.891764 0.587041 0.463383
9.16437 3.54154 6.70588 0.331375 0.224330 -0.093037
6.63072 2.79956 5.37730 -0.593293 -0.737906 -0.756590
5.28363 1.08838 7.90002 -0.462733 0.056721 2.308409
7.75626 5.24233 9.10312 -0.299620 0.492576 0.733875
9.16166 3.53706 9.36130 -0.096193 0.593412 0.612979
6.84256 2.88929 7.98469 -0.753159 0.516490 0.588077
5.27014 5.20547 5.25979 0.611515 1.440166 -0.034468
7.72452 8.61566 0.58471 1.138865 0.065783 -0.016336
0.88366 7.83367 1.30300 1.028719 -1.239913 -0.617641
6.78803 6.88742 10.52618 0.198106 -0.328726 -0.662741
5.94237 6.02472 2.43672 0.088125 0.431668 0.868826
7.41993 0.84096 4.12507 -0.256082 -0.583187 -0.463124
0.77500 7.83864 3.90088 0.768406 -0.785760 0.347305
7.66405 7.76951 2.71485 0.143528 -0.075353 -0.392966
5.02250 5.09293 10.73260 0.390317 0.262507 -0.055841
7.33711 0.73009 6.60150 0.242891 -0.422376 0.605350
9.35129 7.54130 6.20199 1.597587 0.141451 -0.909137
7.02414 7.11324 5.20029 0.038548 -0.293581 -0.327149
5.85774 6.11627 7.80782 -0.328986 -0.461552 -1.416719
7.44329 0.88331 9.33698 0.630654 0.093070 0.819597
0.86163 7.61077 9.46292 -0.500047 0.759392 -0.747105
7.69283 7.71835 8.07776 1.396042 1.025577 -0.054664
7.04155 8.83148 10.71260 -0.344986 0.196170 0.135074
1.16520 4.66247 8.01202 0.104554 -0.769300 -0.125814
7.86719 1.14078 1.78166 -0.533096 -1.222906 0.410905
1.14526 8.44333 7.41867 -0.740547 0.165702 0.763368
4.72116 4.81369 2.49331 -0.589873 -0.974432 0.162613
4.73317 4.82560 8.11234 -0.248332 -0.109762 -0.368763
7.43593 7.95934 1.59500 0.561070 0.370462 0.341778
8.68967 7.31927 6.83326 -2.272600 -0.642258 1.384793
-----------------------------------------------------------------------------------
total drift: 0.009829 -0.012187 0.019383
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -742.0568099252 eV
energy without entropy= -742.0684955456 energy(sigma->0) = -742.06070513
d Force = 0.1008309E+01[-0.879E+01, 0.108E+02] d Energy = 0.1066504E+01-0.582E-01
d Force =-0.2785958E+02[-0.881E+02, 0.324E+02] d Ewald =-0.7622492E+01-0.202E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 532690 2
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 3945 -------------------------------------------
RANDOM_SEED = 569612804 533332 2
--------------------------------------- Ionic step 3946 -------------------------------------------
RANDOM_SEED = 569612804 533974 2
--------------------------------------- Ionic step 3947 -------------------------------------------
RANDOM_SEED = 569612804 534616 2
--------------------------------------- Ionic step 3948 -------------------------------------------
RANDOM_SEED = 569612804 535258 2
--------------------------------------- Ionic step 3949 -------------------------------------------
RANDOM_SEED = 569612804 535900 2
--------------------------------------- Ionic step 3950 -------------------------------------------
RANDOM_SEED = 569612804 536542 2
--------------------------------------- Ionic step 3951 -------------------------------------------
RANDOM_SEED = 569612804 537184 2
--------------------------------------- Ionic step 3952 -------------------------------------------
RANDOM_SEED = 569612804 537826 2
--------------------------------------- Ionic step 3953 -------------------------------------------
RANDOM_SEED = 569612804 538468 2
--------------------------------------- Ionic step 3954 -------------------------------------------
--------------------------------------------
Iteration 3954( 1) number of electron 520.0000138 magnetization
--------------------------------------------
Iteration 3954( 2) number of electron 520.0000138 magnetization
--------------------------------------------
Iteration 3954( 3) number of electron 520.0000138 magnetization
--------------------------------------------
Iteration 3954( 4) number of electron 519.9999785 magnetization
--------------------------------------------
Iteration 3954( 5) number of electron 519.9999786 magnetization
--------------------------------------------
Iteration 3954( 6) number of electron 519.9999787 magnetization
--------------------------------------------
Iteration 3954( 7) number of electron 519.9999787 magnetization
--------------------------------------------
Iteration 3954( 8) number of electron 519.9999787 magnetization
--------------------------------------------
Iteration 3954( 9) number of electron 519.9999787 magnetization
--------------------------------------------
Iteration 3954( 10) number of electron 519.9999787 magnetization
--------------------------------------------
Iteration 3954( 11) number of electron 519.9999787 magnetization
--------------------------------------------
Iteration 3954( 12) number of electron 519.9999787 magnetization
--------------------------------------------
Iteration 3954( 13) number of electron 519.9999787 magnetization
--------------------------------------------
Iteration 3954( 14) number of electron 519.9999787 magnetization
--------------------------------------------
Iteration 3954( 15) number of electron 519.9999787 magnetization
--------------------------------------------
Iteration 3954( 16) number of electron 519.9999787 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -0.2463018 -3.2397926 -12.2771046 -6.2430537 -0.5691522 -2.3035850
in kB -0.4590193 -6.0378250 -22.8801706 -11.6348390 -1.0606980 -4.2930658
external PRESSURE = -9.7923383 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.17 kB
total pressure = -3.62 kB
Total+kin. 5.901 0.568 -17.326 -11.185 -1.705 -3.303
energy-cutoff : 400.00
volume of cell : 859.70
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.72406 3.98921 10.64109 0.912455 -0.268527 -0.915282
1.46341 1.84141 1.33240 -0.332171 -0.431893 -2.047923
3.68589 3.84833 2.65784 0.529783 0.273906 -0.898981
1.57992 1.83822 3.92881 -1.636652 -0.214037 1.175643
4.02863 4.15849 5.20822 -1.106110 -0.234477 0.006285
1.50524 1.94884 6.64757 0.982432 -0.042232 0.216381
3.75259 4.00289 7.85413 -2.735515 -2.884416 1.693605
1.50467 1.85257 9.30748 1.470979 1.885487 0.718129
4.43534 8.76842 10.53527 1.130983 -0.935256 1.826049
1.97506 6.13547 1.27061 -1.968760 1.489019 -1.412673
4.00164 8.21195 2.59356 0.569028 0.050249 -1.821124
1.86340 6.15460 3.89474 -0.427022 0.897988 -0.517276
4.65492 8.87515 5.15941 0.600248 -0.090241 1.963900
1.91839 6.27967 6.44504 -0.982062 -0.883706 0.956855
4.02668 8.37850 7.87051 0.966919 -0.023494 -0.107046
2.07044 6.33656 9.30058 -1.727519 0.346335 0.370390
8.62010 4.69651 10.57554 1.422165 -0.234973 0.646218
5.69080 1.94934 1.25259 0.017693 0.008372 0.720958
8.12219 4.03224 2.57557 0.280638 -0.642997 -1.501871
6.14657 1.87595 3.95155 -2.449855 1.114241 -1.145022
8.59314 4.48295 5.20775 1.272087 0.612274 -0.003815
5.88905 1.94999 6.58962 -1.325745 -1.119442 1.499893
7.97937 3.96676 7.93071 1.249579 1.562563 0.312500
5.83242 1.91536 9.32160 -0.140217 0.820324 0.989703
9.29460 8.96368 10.70761 0.928437 0.219650 0.634315
5.77913 6.04366 0.88632 0.607727 0.820183 -0.579076
9.08720 8.97475 2.76731 0.833366 0.076137 -2.044932
6.76924 6.73764 3.65919 0.298125 0.187746 -1.657641
9.20737 9.12505 5.40283 -0.655764 -1.795086 0.355674
6.10282 6.27565 6.23564 0.399650 -0.026683 -1.349052
8.80669 9.02360 8.08255 0.154507 -1.737205 1.623512
6.73424 6.74306 8.93994 -0.648583 0.062259 1.590087
0.57761 1.01171 5.37868 1.359905 0.419373 -0.583030
2.83637 4.65830 1.28998 0.257276 -0.412082 -0.976593
4.40592 2.96107 1.21333 -1.580015 0.960407 1.188681
2.37270 2.55466 10.64804 -0.053112 0.740336 -0.348042
0.63050 1.06805 2.61617 0.772188 -0.658959 0.728662
2.94347 4.79939 3.97903 0.852655 -0.582914 -0.286394
4.38635 2.98044 3.96021 1.683894 0.217544 1.144302
2.35003 2.56992 2.62550 0.742861 0.986216 -0.355399
0.66738 1.04072 10.60367 -0.913364 -0.056594 0.159110
2.87706 4.83218 6.46386 1.387658 -0.082683 0.253761
4.47094 3.13457 6.53606 1.472134 -0.785792 -0.223524
2.27495 2.58716 5.27776 -0.555958 -0.142779 -0.673345
0.75620 1.30092 8.01622 -1.860179 -0.468384 -1.569153
2.85804 4.79847 9.24523 0.724355 -0.055037 1.213276
4.45061 3.06541 9.35983 0.564288 0.285029 -1.035040
2.41963 2.77683 7.92016 -0.100380 0.249437 0.156818
0.89640 5.36103 5.05896 -0.747610 -0.683587 1.099324
2.65460 0.35780 1.23156 -0.043944 0.338057 0.179317
4.89459 7.62724 1.14368 0.118946 0.179115 -0.918268
2.89276 7.00569 10.59122 -0.323964 -0.725978 0.742709
0.98113 5.61627 2.55615 0.291131 0.111922 -0.231790
2.74792 0.41780 3.87778 -0.412574 -0.596689 -0.377670
5.20083 7.79696 3.77120 -0.960773 1.188129 1.516210
2.91722 6.89923 2.52280 0.852705 1.315460 1.867998
0.98591 5.49955 10.60714 -0.596360 0.651426 -0.193957
2.79708 0.55554 6.58035 -0.151371 -0.279312 -0.599619
4.93381 7.73316 6.44179 0.722325 -0.346654 -0.958892
2.61916 7.02620 5.21633 1.165760 0.153785 -1.317553
1.09828 5.59113 7.86953 -0.520506 2.873085 -0.244442
2.73412 0.39947 9.14402 -1.745657 1.948959 0.845147
5.06194 7.80663 9.15934 0.951718 -0.225004 -0.000842
2.79209 7.19744 7.91170 -0.081339 -0.815447 -0.988786
5.14892 0.97011 5.28215 -0.663844 -0.909950 -1.121990
7.55920 5.02168 1.18714 0.824693 -1.687477 -0.673690
9.24977 3.43399 1.32399 -1.231537 0.598414 0.340397
6.61764 2.65497 10.74546 0.248710 -0.650284 -0.920990
5.33128 1.02638 2.59377 0.909069 0.792486 0.163162
7.71584 5.18418 3.81197 0.013080 -0.824684 0.384259
9.10617 3.33834 3.97183 -0.816912 1.181366 0.579138
6.81008 2.90323 2.61808 -0.124329 0.245852 0.638911
4.93610 0.98669 10.62176 -0.008972 -1.262575 -0.624438
7.62940 5.11779 6.46403 -1.225195 -0.551135 0.598644
9.15377 3.58134 6.68239 0.294665 -1.374531 0.180209
6.67421 2.70509 5.34662 0.467993 1.464607 -0.932580
5.22621 1.08942 7.96057 0.521431 0.946139 -0.760043
7.74088 5.26205 9.11404 -0.403102 -0.631119 -0.128987
9.13289 3.59359 9.32343 0.011525 -0.810888 0.650077
6.76467 2.87264 8.10104 -0.122892 0.853206 -1.869099
5.28617 5.26072 5.27069 -0.763413 0.079070 -0.438939
7.74711 8.53432 0.55489 0.791452 0.314241 1.183823
0.97212 7.84088 1.24384 -0.765422 0.367234 0.936413
6.85852 6.82542 10.55483 -0.880359 -0.370587 -1.076892
5.99683 6.10649 2.45042 -0.425399 -0.825705 0.063457
7.46757 0.83035 4.02703 0.190747 -0.855071 0.931609
0.84919 7.86234 3.91351 0.142037 0.216735 0.726498
7.75401 7.77225 2.74147 -0.130301 -0.734926 1.563712
5.02605 5.12736 10.68105 -0.751437 -0.358817 0.171732
7.30356 0.72933 6.60021 -0.120867 0.464623 -0.918392
9.32994 7.55752 6.30634 1.849340 0.286068 -1.919524
7.09363 7.08505 5.16046 -0.455882 1.058401 2.226480
5.90843 6.06421 7.76192 -0.188724 -0.544002 1.292053
7.42470 0.86122 9.34088 0.371926 0.487486 -1.211656
0.79844 7.73120 9.35951 0.493687 -0.595845 -0.484424
7.65311 7.70264 8.05988 1.252501 1.280450 -0.163937
7.10185 8.88930 10.71772 -1.064969 -0.003289 -0.435334
1.23434 4.66471 7.75687 0.361198 -2.161834 0.292076
7.65140 1.04684 1.74347 0.425077 -0.660416 0.389931
1.11937 8.63372 7.32157 -0.252664 -0.054734 0.514451
4.76982 4.81441 2.65972 -0.527061 -0.629840 -0.362198
4.65851 4.97024 7.95891 1.301786 1.097353 0.179438
7.46166 7.74791 1.79779 0.180821 0.631665 -1.180857
8.60709 7.24004 6.85593 -1.480278 -0.432887 0.737837
-----------------------------------------------------------------------------------
total drift: 0.011699 -0.002744 0.031698
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.5771659947 eV
energy without entropy= -741.6083322651 energy(sigma->0) = -741.58755475
d Force =-0.4810765E+00[-0.900E+01, 0.804E+01] d Energy =-0.4796439E+00-0.143E-02
d Force = 0.3035201E+02[-0.413E+02, 0.102E+03] d Ewald = 0.2977980E+02 0.572E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 539110 2
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 3955 -------------------------------------------
RANDOM_SEED = 569612804 539752 2
--------------------------------------- Ionic step 3956 -------------------------------------------
RANDOM_SEED = 569612804 540394 2
--------------------------------------- Ionic step 3957 -------------------------------------------
RANDOM_SEED = 569612804 541036 2
--------------------------------------- Ionic step 3958 -------------------------------------------
RANDOM_SEED = 569612804 541678 2
--------------------------------------- Ionic step 3959 -------------------------------------------
RANDOM_SEED = 569612804 542320 2
--------------------------------------- Ionic step 3960 -------------------------------------------
RANDOM_SEED = 569612804 542962 2
--------------------------------------- Ionic step 3961 -------------------------------------------
RANDOM_SEED = 569612804 543604 2
--------------------------------------- Ionic step 3962 -------------------------------------------
RANDOM_SEED = 569612804 544246 2
--------------------------------------- Ionic step 3963 -------------------------------------------
RANDOM_SEED = 569612804 544888 2
--------------------------------------- Ionic step 3964 -------------------------------------------
RANDOM_SEED = 569612804 545530 2
--------------------------------------- Ionic step 3965 -------------------------------------------
RANDOM_SEED = 569612804 546172 2
--------------------------------------- Ionic step 3966 -------------------------------------------
RANDOM_SEED = 569612804 546814 2
--------------------------------------- Ionic step 3967 -------------------------------------------
RANDOM_SEED = 569612804 547456 2
--------------------------------------- Ionic step 3968 -------------------------------------------
RANDOM_SEED = 569612804 548098 2
--------------------------------------- Ionic step 3969 -------------------------------------------
RANDOM_SEED = 569612804 548740 2
--------------------------------------- Ionic step 3970 -------------------------------------------
RANDOM_SEED = 569612804 549382 2
--------------------------------------- Ionic step 3971 -------------------------------------------
RANDOM_SEED = 569612804 550024 2
--------------------------------------- Ionic step 3972 -------------------------------------------
RANDOM_SEED = 569612804 550666 2
--------------------------------------- Ionic step 3973 -------------------------------------------
RANDOM_SEED = 569612804 551308 2
--------------------------------------- Ionic step 3974 -------------------------------------------
RANDOM_SEED = 569612804 551950 2
--------------------------------------- Ionic step 3975 -------------------------------------------
RANDOM_SEED = 569612804 552592 2
--------------------------------------- Ionic step 3976 -------------------------------------------
RANDOM_SEED = 569612804 553234 2
--------------------------------------- Ionic step 3977 -------------------------------------------
RANDOM_SEED = 569612804 553876 2
--------------------------------------- Ionic step 3978 -------------------------------------------
RANDOM_SEED = 569612804 554518 2
--------------------------------------- Ionic step 3979 -------------------------------------------
RANDOM_SEED = 569612804 555160 2
--------------------------------------- Ionic step 3980 -------------------------------------------
RANDOM_SEED = 569612804 555802 2
--------------------------------------- Ionic step 3981 -------------------------------------------
RANDOM_SEED = 569612804 556444 2
--------------------------------------- Ionic step 3982 -------------------------------------------
--------------------------------------------
Iteration 3982( 1) number of electron 519.9999787 magnetization
--------------------------------------------
Iteration 3982( 2) number of electron 519.9999787 magnetization
--------------------------------------------
Iteration 3982( 3) number of electron 519.9999787 magnetization
--------------------------------------------
Iteration 3982( 4) number of electron 520.0000320 magnetization
--------------------------------------------
Iteration 3982( 5) number of electron 520.0000317 magnetization
--------------------------------------------
Iteration 3982( 6) number of electron 520.0000315 magnetization
--------------------------------------------
Iteration 3982( 7) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 3982( 8) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 3982( 9) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 3982( 10) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 3982( 11) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 3982( 12) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 3982( 13) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 3982( 14) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 3982( 15) number of electron 520.0000316 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -4.8907080 -1.0889871 1.3345747 9.5557264 -5.8765419 1.9934476
in kB -9.1039567 -2.0271281 2.4842845 17.7877966 -10.9390671 3.7107635
external PRESSURE = -2.8822667 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.05 kB
total pressure = 4.16 kB
Total+kin. -1.664 5.038 9.117 17.933 -12.120 2.853
energy-cutoff : 400.00
volume of cell : 860.70
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78807 4.05020 10.61647 1.155094 0.040964 0.021379
1.59943 1.77135 1.18149 -1.222910 -0.566889 1.442820
3.59984 3.78654 2.59788 2.159106 1.442689 1.046467
1.50447 1.86434 3.79872 -1.215515 -2.847294 1.125252
4.02907 4.08646 5.32433 0.582822 0.218796 -2.536272
1.46419 1.92500 6.52368 0.119779 -1.476646 1.070998
3.77222 3.79586 7.98004 0.072693 -0.507440 -1.167800
1.46153 1.94149 9.27230 0.636582 -0.407592 -2.662149
4.46844 8.78388 10.60617 -0.415101 -0.990268 -0.776617
1.79776 6.23733 1.23218 0.731404 0.117242 1.287407
4.12004 8.23233 2.64752 -0.594917 0.488298 0.833903
2.01889 6.19410 3.92127 -0.927390 0.933770 -1.070429
4.61570 8.83778 5.36348 0.304370 0.430564 -1.982128
2.05485 6.13482 6.48505 -0.705735 0.987588 -0.449114
4.08433 8.26615 7.90534 0.022928 0.469116 0.675576
2.07479 6.41590 9.32408 -2.545738 -0.627084 -0.159203
8.79526 4.51828 10.73070 -0.144106 -0.063131 -2.190779
5.87124 2.09075 1.42079 0.301263 1.531403 -1.086574
8.15207 4.00694 2.60304 -0.289967 -0.570368 -1.578915
5.98028 1.87052 4.03343 -0.475300 0.032829 -1.852542
8.73861 4.45427 5.19935 -0.205766 0.039550 -0.021694
6.04498 1.95031 6.56927 -2.437086 -1.649561 1.600144
8.03489 3.99568 7.86881 1.617033 0.925580 1.210976
5.96543 1.89035 9.24168 -0.218634 -0.364425 1.505952
9.35157 9.00272 10.74698 -0.517473 -0.999275 -0.122214
5.79226 6.01664 0.96268 2.404429 2.530487 0.680065
9.17655 8.84031 2.81095 -0.321167 -0.315203 0.861823
6.77605 6.78085 3.65236 0.378653 0.793465 0.165073
9.20670 9.01602 5.40454 1.276692 -0.930981 -1.131831
6.17117 6.12623 6.29609 -1.062100 -0.579569 -1.040537
8.80802 8.82717 8.16190 1.588531 1.873854 0.508308
6.72755 6.61376 8.99658 1.745098 1.255537 1.515007
0.65517 0.87604 5.18624 1.091563 1.627677 0.939727
2.89259 4.70001 1.22579 -1.290418 -0.070583 -0.054328
4.39857 2.86713 1.19931 0.080031 0.867618 -0.300436
2.48152 2.57200 10.53991 -1.521707 0.514872 0.223375
0.77381 0.92257 2.52499 -0.529437 1.462549 -0.219129
2.95398 4.70989 3.99928 0.596815 0.171390 -0.517553
4.52920 3.06278 4.03698 0.360030 -0.957633 -1.002674
2.43346 2.49287 2.56311 0.029087 1.621663 -0.978026
0.63276 1.08844 10.62603 0.482406 0.677364 -0.746963
3.03469 4.75613 6.50146 -1.287774 0.430700 1.262969
4.54258 3.07906 6.56182 0.788479 -1.332827 0.883354
2.21169 2.55905 5.11764 0.334010 0.386074 1.812049
0.64183 1.33569 7.93760 1.059366 0.614312 -0.425913
2.85428 4.91738 9.35492 1.574896 -2.973611 0.182327
4.57522 2.99393 9.33451 -0.615818 1.125622 0.361915
2.47044 2.66929 7.88576 -0.659109 1.468403 0.292686
0.99341 5.32979 5.24660 -0.449146 -0.774744 -0.814713
2.71648 0.40235 1.18640 0.806011 -0.364979 -0.891040
4.90000 7.61564 1.20494 0.706267 -0.330504 -0.431420
2.81182 7.04081 10.62791 0.882923 0.136746 1.584553
1.04211 5.55653 2.61140 0.683077 0.962072 -0.309905
2.83952 0.38500 3.78307 -0.647315 0.474628 1.364835
5.26819 7.86784 3.92351 0.473756 -1.078518 -1.089861
2.92703 7.04377 2.63243 0.233342 -0.818397 -0.134395
0.86696 5.58627 10.66562 0.105277 -0.058646 0.141435
2.83192 0.53753 6.60919 0.204769 -1.095292 -1.445567
4.95431 7.59797 6.47598 -0.038964 1.007653 0.742502
2.80320 6.98463 5.22568 0.009846 -1.425384 0.637857
1.04330 5.56502 7.93672 1.194016 -1.150157 -0.993508
2.71265 0.51013 9.12449 0.062362 -1.620688 0.821766
5.09454 7.71930 9.15787 -1.004270 1.137392 0.463899
2.81047 7.03694 7.90735 1.121889 1.380289 -0.753209
5.11069 0.97822 5.25542 -0.433496 -1.378788 0.126216
7.55540 4.79537 1.13551 -0.545225 0.351888 1.250857
9.25872 3.36854 1.32507 0.862048 -0.282127 -0.294698
6.74372 2.53346 10.71043 -1.238382 -0.389287 0.292568
5.37071 1.10264 2.59886 -0.290055 -0.958700 0.359393
7.77683 5.07123 3.87904 -0.414456 0.586515 0.306075
9.16716 3.34919 3.82077 0.829833 -0.607114 2.112990
6.87686 2.83257 2.65164 -0.129672 0.833587 -0.045408
5.03135 0.72104 10.44757 0.711178 1.353254 -0.365652
7.62661 4.99202 6.49492 0.419627 0.013680 -0.020495
9.14016 3.35189 6.59702 -0.039451 1.205603 -0.591967
6.62554 2.72028 5.30100 2.325775 1.440523 -1.246575
5.33882 1.10847 7.86641 0.884249 0.231848 0.379402
7.76986 5.11098 9.18178 -0.395231 -0.037724 -0.500251
9.26274 3.50794 9.31745 0.160719 0.079558 1.187332
6.81826 2.93049 7.92995 -0.638288 -0.954622 0.103045
5.28748 5.17564 5.32066 -0.055505 0.754220 0.159994
7.74009 8.60184 0.60134 0.025451 0.020005 -1.095750
0.91801 7.88381 1.33136 0.282296 -0.905224 -0.803406
6.85504 6.80713 10.55722 -0.267659 -0.204081 1.533122
5.95715 5.94491 2.54531 0.340281 0.299126 0.376284
7.49432 0.70229 3.98415 -1.056910 0.520228 0.845254
0.97817 7.83206 3.91041 -0.324109 -0.505985 1.474839
7.88775 7.59568 2.79529 -0.955486 -0.084337 -0.116335
5.07193 5.22455 10.67721 -2.581052 -3.273903 -1.730653
7.37499 0.62943 6.45097 -0.554133 0.247187 1.538881
9.64302 7.54941 6.26217 -0.632959 -0.037405 -0.291818
7.05544 7.00820 5.25326 0.997562 0.628847 0.507445
5.89454 5.96684 7.86714 -0.149778 -1.149615 -1.971531
7.57281 0.92485 9.29128 0.053451 -1.327949 -1.694110
0.84574 7.68529 9.47815 -0.915470 1.360553 -0.474196
7.71793 7.66834 8.18033 -1.433158 -1.875184 0.021815
6.74450 8.88924 0.24282 0.426437 0.335528 -0.410351
1.34426 4.58023 8.01053 -0.635882 1.504479 0.256083
7.51625 0.69666 1.82576 0.580082 1.625362 -0.318847
1.09327 8.63745 7.42391 -0.493542 -0.523356 1.013715
4.73525 4.70535 2.50248 -0.777949 -0.804153 0.057970
4.64210 4.86864 7.99492 0.160890 0.150844 0.445695
7.59101 8.09734 1.45190 0.328149 -0.801271 0.879745
8.85790 7.19242 6.68516 -1.051326 -0.673807 0.376074
-----------------------------------------------------------------------------------
total drift: 0.012682 -0.000736 -0.038284
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.1675236087 eV
energy without entropy= -741.1931935392 energy(sigma->0) = -741.17608025
d Force =-0.2840230E+00[-0.119E+02, 0.113E+02] d Energy =-0.4096424E+00 0.126E+00
d Force =-0.1225841E+02[-0.130E+03, 0.106E+03] d Ewald =-0.2548620E+02 0.132E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 557086 2
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 3983 -------------------------------------------
RANDOM_SEED = 569612804 557728 2
--------------------------------------- Ionic step 3984 -------------------------------------------
RANDOM_SEED = 569612804 558370 2
--------------------------------------- Ionic step 3985 -------------------------------------------
RANDOM_SEED = 569612804 559012 2
--------------------------------------- Ionic step 3986 -------------------------------------------
RANDOM_SEED = 569612804 559654 2
--------------------------------------- Ionic step 3987 -------------------------------------------
RANDOM_SEED = 569612804 560296 2
--------------------------------------- Ionic step 3988 -------------------------------------------
RANDOM_SEED = 569612804 560938 2
--------------------------------------- Ionic step 3989 -------------------------------------------
RANDOM_SEED = 569612804 561580 2
--------------------------------------- Ionic step 3990 -------------------------------------------
RANDOM_SEED = 569612804 562222 2
--------------------------------------- Ionic step 3991 -------------------------------------------
RANDOM_SEED = 569612804 562864 2
--------------------------------------- Ionic step 3992 -------------------------------------------
RANDOM_SEED = 569612804 563506 2
--------------------------------------- Ionic step 3993 -------------------------------------------
RANDOM_SEED = 569612804 564148 2
--------------------------------------- Ionic step 3994 -------------------------------------------
RANDOM_SEED = 569612804 564790 2
--------------------------------------- Ionic step 3995 -------------------------------------------
RANDOM_SEED = 569612804 565432 2
--------------------------------------- Ionic step 3996 -------------------------------------------
--------------------------------------------
Iteration 3996( 1) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 3996( 2) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 3996( 3) number of electron 520.0000316 magnetization
--------------------------------------------
Iteration 3996( 4) number of electron 519.9999876 magnetization
--------------------------------------------
Iteration 3996( 5) number of electron 519.9999877 magnetization
--------------------------------------------
Iteration 3996( 6) number of electron 519.9999878 magnetization
--------------------------------------------
Iteration 3996( 7) number of electron 519.9999878 magnetization
--------------------------------------------
Iteration 3996( 8) number of electron 519.9999878 magnetization
--------------------------------------------
Iteration 3996( 9) number of electron 519.9999878 magnetization
--------------------------------------------
Iteration 3996( 10) number of electron 519.9999878 magnetization
--------------------------------------------
Iteration 3996( 11) number of electron 519.9999878 magnetization
--------------------------------------------
Iteration 3996( 12) number of electron 519.9999878 magnetization
--------------------------------------------
Iteration 3996( 13) number of electron 519.9999878 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -14.4447898 -2.5157910 -4.9823655 0.9832534 -11.6187137 3.4428837
in kB -26.8374195 -4.6741656 -9.2568901 1.8268168 -21.5867658 6.3966395
external PRESSURE = -13.5894917 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.64 kB
total pressure = -6.95 kB
Total+kin. -19.549 1.033 -2.328 1.464 -22.911 6.618
energy-cutoff : 400.00
volume of cell : 862.35
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78221 4.02803 10.65958 0.510756 0.521719 -1.472077
1.56207 1.81844 1.20792 -0.046044 -0.244373 -0.229445
3.74006 3.88493 2.63452 -2.230674 -1.014074 -0.033878
1.56242 1.83495 3.85613 0.656817 -0.066541 0.968995
3.96689 4.04924 5.27923 0.368704 0.363849 -0.386823
1.49833 1.86291 6.55801 1.688412 0.986041 -1.595187
3.79730 3.77918 7.88108 1.395158 1.306993 1.277012
1.55397 1.85799 9.14610 -0.018156 1.006868 0.873674
4.49331 8.72141 10.57017 2.020557 -0.783239 1.611719
1.75633 6.15599 1.30129 1.074305 0.414345 -0.714397
4.09236 8.17519 2.67931 1.143983 0.337260 -0.526064
1.96243 6.22594 3.92950 0.172754 -0.088498 0.190761
4.68347 8.83275 5.36511 1.496414 -0.378884 0.209951
1.93457 6.21922 6.44912 1.622582 -0.993007 0.691318
4.14551 8.30807 8.00983 0.388529 -1.362899 -2.496764
2.04525 6.32589 9.32902 -0.159610 0.674817 0.197495
8.76987 4.38871 10.63855 -1.220496 2.430841 0.353227
5.89259 2.32898 1.39500 0.639609 -1.522978 0.382998
8.22984 3.98137 2.59640 0.194676 0.343165 0.063130
6.04367 1.92413 3.90661 0.233508 -1.427508 2.011789
8.73082 4.37444 5.19334 -0.143075 0.532050 -0.789002
6.03226 1.95086 6.56591 -0.011045 -0.545376 -0.717976
8.12328 3.99660 7.84140 -0.882335 -0.927887 0.583587
5.89691 1.81772 9.28015 0.122043 0.980627 0.098520
9.40457 8.89712 10.72360 -0.640017 0.226644 -0.005088
5.88963 6.00739 0.99327 0.377840 -0.206649 0.206066
9.21124 8.86151 2.84188 -0.968064 -0.504556 0.926162
6.79942 6.84401 3.71035 -0.100846 0.167311 -0.470142
9.31141 9.00906 5.43674 -1.679886 0.247215 -0.809735
6.24478 6.02951 6.28340 -1.142858 0.632710 -0.503191
8.81269 8.82398 8.13451 0.263125 0.723775 -0.098584
6.84248 6.56186 8.96390 1.150212 0.713010 1.355131
0.76523 0.87840 5.25054 0.142986 0.624396 0.384508
2.80054 4.69906 1.26437 0.099236 -0.575605 0.126457
4.42076 2.95504 1.18519 -1.071714 0.311813 0.546185
2.40705 2.55959 10.50528 -0.524185 0.274404 0.511003
0.70594 1.09789 2.53529 0.736139 -1.414579 -0.043930
3.02163 4.77317 3.95276 1.080028 -0.923976 0.241563
4.56695 2.94031 3.91345 -0.696558 1.626111 0.507751
2.40080 2.63821 2.55547 0.235812 -0.662228 0.126711
0.66836 1.03877 10.50583 -0.032268 0.297772 0.514457
3.00744 4.76403 6.62258 0.168534 0.496506 -1.400856
4.51803 2.97170 6.50937 0.650180 -1.072831 -0.079024
2.31871 2.61292 5.24809 -0.315543 -0.751178 -0.763460
0.69009 1.34518 7.84701 -0.251990 -0.780501 1.146547
2.93322 4.80970 9.39934 -0.597197 0.375071 -1.203046
4.53451 2.96983 9.31170 -0.357608 0.216406 0.215165
2.38705 2.86007 7.88701 -1.298464 -2.053074 0.460798
1.06685 5.21584 5.24256 -1.086303 0.406676 -0.663140
2.78009 0.37977 1.13461 0.070286 -0.622897 0.419010
5.06964 7.53214 1.25271 -2.026745 2.037327 -0.363857
2.77029 6.98790 10.68996 0.513969 -0.374709 0.088846
0.99304 5.63243 2.69505 0.087907 -0.267060 -0.498803
2.90050 0.33112 3.87087 -2.658570 1.648664 -1.371807
5.28364 7.81789 3.90891 0.465321 -0.769663 -0.120824
2.87760 7.03574 2.65277 0.818639 -0.118576 -0.006632
0.77637 5.51594 10.76015 0.508555 0.355179 -1.463576
2.89813 0.47174 6.56474 -0.939743 0.925100 -0.199765
5.14525 7.73576 6.56143 -0.285056 -1.098194 0.385619
2.88158 6.86424 5.22550 -1.303086 0.161082 0.550907
1.07842 5.58728 7.92221 0.416852 -1.087718 0.314510
2.71678 0.40099 9.05037 -0.269557 0.587542 1.342813
5.14090 7.71113 9.27166 -1.633731 0.981070 -0.908691
2.82338 7.11629 7.85401 0.560939 -0.021176 0.868052
5.19987 0.87085 5.15559 0.555493 1.246839 0.198081
7.52800 4.70300 1.17852 0.072416 0.386327 -1.021975
0.30254 3.20239 1.21916 0.406210 -1.473176 0.084676
6.65082 2.57262 10.62934 1.016326 0.153362 0.964214
5.47432 1.12024 2.47546 0.546438 0.609704 -0.572598
7.83967 5.05855 3.83046 1.096506 -0.582767 1.373977
9.26403 3.23289 3.95760 -1.087607 1.296848 -0.164490
6.86270 2.96603 2.75574 -0.052036 -0.095315 -2.408757
5.06862 0.80737 10.40572 -1.027098 -0.977140 0.464224
7.59710 4.92667 6.42662 1.192539 0.473019 0.850089
9.14516 3.39575 6.55773 1.273345 -0.425650 0.613553
6.81319 2.72630 5.25022 -1.378985 -0.697727 0.237931
5.44860 1.04984 7.89711 -0.937960 0.002359 -1.366225
7.79241 5.07334 9.13055 -0.528438 1.081600 0.117387
9.17161 3.49609 9.28369 2.089095 -2.321955 0.029882
6.87006 2.90569 7.85818 -0.332263 -0.457778 0.481998
5.34037 5.07259 5.34591 -1.259313 0.569660 -0.251732
7.77376 8.54121 0.62304 0.863510 0.855977 -1.441759
0.91817 7.77837 1.34952 -0.256668 0.558969 -0.020360
6.86525 6.75671 10.52140 0.732533 -0.475664 1.335956
6.05443 5.92396 2.63444 -0.111814 -0.076138 -1.390570
7.54699 0.79331 3.99924 0.869894 -1.041514 -0.007928
0.94995 7.83206 4.01827 0.459378 0.424593 -0.282299
7.86655 7.66533 2.85092 0.670494 0.838274 -0.530165
5.03729 5.15124 10.73187 0.304818 -0.237447 0.417896
7.35465 0.49891 6.44501 0.718299 1.306250 0.326698
9.49074 7.46740 6.21954 0.163051 -0.706939 0.935958
7.21464 6.96281 5.27828 -1.081759 0.119733 0.602144
5.95284 5.91230 7.87382 -0.516630 -0.031731 -1.965670
7.52539 0.80691 9.20247 0.580193 0.115161 0.553771
0.91986 7.73505 9.38891 -0.998349 -0.576963 1.373053
7.78067 7.59396 8.09664 -1.206924 -2.124245 0.627282
6.04730 0.14777 0.19806 -0.068797 -0.824095 -0.265401
1.41964 4.63310 8.00658 -0.369568 0.631838 -0.170786
7.74955 0.77425 1.74162 -0.051745 1.371563 -0.601355
1.10861 8.50834 7.58778 0.290936 0.025734 -0.915096
4.73605 4.78625 2.40874 0.938165 0.574411 0.110562
4.86435 4.70465 7.94850 -0.747020 -0.383466 0.323660
7.77135 8.08000 1.51117 -0.883392 -0.782297 0.847942
8.64217 7.11212 6.64280 0.563192 0.392864 -0.288796
-----------------------------------------------------------------------------------
total drift: -0.009591 0.016999 0.021649
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.7036771675 eV
energy without entropy= -741.7152792428 energy(sigma->0) = -741.70754453
d Force = 0.6005660E+00[-0.100E+02, 0.112E+02] d Energy = 0.5361536E+00 0.644E-01
d Force = 0.1531528E+02[-0.680E+02, 0.987E+02] d Ewald =-0.3528697E+01 0.188E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 566074 2
maximum distance moved by ions : 0.80E-02
--------------------------------------- Ionic step 3997 -------------------------------------------
RANDOM_SEED = 569612804 566716 2
--------------------------------------- Ionic step 3998 -------------------------------------------
RANDOM_SEED = 569612804 567358 2
--------------------------------------- Ionic step 3999 -------------------------------------------
RANDOM_SEED = 569612804 568000 2
--------------------------------------- Ionic step 4000 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: -12.70825 -1.90673 -3.10805 -2.76743 -9.25698 2.79638
in kB -23.61610 -3.54332 -5.77578 -5.14280 -17.20250 5.19660
external pressure = -10.98 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 6.34 kB
total pressure = -4.63 kB
Total+kin. -17.044 2.346 0.797 -4.373 -18.079 4.357
volume of cell : 862.16
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
3.76565 4.02489 10.62320 0.524128 0.681040 -1.432947
1.55179 1.83537 1.19056 -0.041795 -0.900331 0.516307
3.73884 3.91565 2.62085 -2.078729 -1.916705 0.107727
1.60518 1.83988 3.88589 -0.399122 -1.208258 -0.507968
3.97933 4.04481 5.25959 0.149205 0.514044 -0.856421
1.56837 1.85411 6.52966 -0.135373 0.436331 0.373220
3.75810 3.80617 7.83828 1.004169 0.829986 2.116572
1.57925 1.84758 9.14743 -0.861284 0.770418 0.631448
4.51138 8.71528 10.57312 1.264866 -0.563718 1.984547
1.79173 6.12497 1.33027 0.276150 1.439317 -0.682036
4.10660 8.18576 2.66511 0.122295 0.343598 -0.048227
1.93428 6.19620 3.95479 0.977810 0.398358 0.497709
4.72290 8.82757 5.37559 0.164670 -0.139605 -1.542305
1.90002 6.23606 6.46413 1.765987 -0.832949 1.012311
4.20491 8.33736 7.98369 -0.955923 -2.223587 -0.155919
2.03313 6.28881 9.35276 -0.673489 0.989813 -0.878191
8.75225 4.42013 10.62011 -0.015847 0.942375 -0.324877
5.90333 2.32584 1.41775 -0.497987 -0.897644 -0.909376
8.24708 3.96301 2.60477 -0.248653 0.226707 -0.491467
6.04739 1.93454 3.90545 0.073826 -1.375479 0.771758
8.71590 4.35315 5.18440 0.541779 1.719191 0.639289
6.00529 1.96725 6.54985 -0.149611 -1.084833 -0.019745
8.09869 3.97468 7.85731 1.167839 -0.544122 -0.879220
5.92159 1.82001 9.26025 -0.329767 0.491030 2.143378
9.44998 8.88368 10.69981 -2.644059 0.370616 1.704367
5.90442 6.00259 0.99247 -0.399935 -0.393999 -0.018528
9.20411 8.87532 2.79796 -0.150509 1.174536 0.924697
6.82048 6.85050 3.70954 -1.063481 -0.449028 -0.280849
9.29567 8.99201 5.42813 -0.491009 0.031029 -1.007134
6.22461 6.00714 6.27602 -0.516991 0.425540 -0.175426
8.84535 8.85500 8.11306 0.601061 -0.855569 -0.275294
6.84763 6.56410 8.99409 0.376963 0.086164 -1.395351
0.76584 0.88673 5.27791 0.133397 0.508521 -0.226141
2.78948 4.71193 1.32053 0.448440 -0.804303 -0.591661
4.43519 3.03787 1.17114 -0.585844 -0.760577 1.212973
2.38054 2.61200 10.48556 -0.321606 -0.123008 1.209778
0.72550 1.06648 2.54612 0.951291 -0.666568 0.046925
3.06403 4.72968 3.96841 -0.606357 0.178190 0.079218
4.56617 2.95481 3.91673 -0.011538 0.518753 0.624508
2.41890 2.61283 2.57269 0.209849 -0.164691 -0.254026
0.63651 1.04285 10.48160 0.861381 0.508484 0.799358
3.03203 4.78421 6.59573 -0.311576 -0.015160 -0.999440
4.48124 2.95235 6.48865 0.944122 -0.948095 0.396246
2.33242 2.60843 5.22818 0.195000 -0.403070 -0.279788
0.71619 1.35837 7.83474 -0.416591 -1.304422 0.866887
2.91768 4.84295 9.34145 0.636972 -1.096011 0.603050
4.51454 2.97258 9.30486 0.311386 0.197785 -0.163024
2.33845 2.87795 7.91908 0.326071 -1.115324 -0.617967
1.08306 5.24314 5.21709 -1.781295 -0.774798 -0.298382
2.77703 0.37566 1.12460 -0.093357 -0.532613 0.302019
5.06595 7.55791 1.24858 -1.303708 1.009693 -0.235618
2.73216 6.96562 10.67002 1.239387 0.105018 1.593059
0.95241 5.63852 2.74627 0.327990 -0.668638 -2.111953
2.87108 0.32555 3.86851 -2.028731 1.981473 -0.302724
5.22956 7.82696 3.95270 1.944138 -1.734518 -1.032723
2.89625 7.02791 2.69794 0.362353 -0.374067 -0.772164
0.82396 5.52311 10.70753 -0.367579 -0.446695 -0.417018
2.87255 0.48496 6.61732 0.148263 1.012840 -1.452717
5.13933 7.72179 6.56841 -0.374251 -0.142317 0.551398
2.86299 6.82902 5.22016 -1.102325 0.767091 1.112716
1.08358 5.53111 7.99765 0.421813 -0.448676 -1.385824
2.71909 0.39838 9.10910 -0.215061 0.571322 0.189220
5.12145 7.69681 9.31594 -1.114500 0.633802 -1.906634
2.80981 7.12305 7.91191 0.829597 -0.071169 -0.196441
5.22756 0.87643 5.05025 -0.209490 0.374058 1.873340
7.50433 4.65602 1.11616 0.894830 0.653745 0.091965
0.33358 3.14309 1.22332 -0.891199 0.377854 0.131763
6.65837 2.57716 10.68722 0.887390 -0.723517 -1.476825
5.50199 1.11663 2.42622 -0.179452 0.008390 0.694364
7.79402 5.02192 3.86555 0.951722 -0.086851 0.427695
9.22015 3.26858 3.97410 0.055459 -0.204680 -1.058870
6.83138 2.96253 2.69174 0.958573 0.480791 -0.358252
5.04139 0.76024 10.41056 -0.002179 0.359578 -0.540996
7.63515 5.00109 6.41881 1.207371 -1.344592 1.414765
9.20542 3.40906 6.55119 -0.142637 0.281715 0.599371
6.78537 2.68886 5.28029 -0.596547 0.229359 -0.799305
5.41817 1.04906 7.89182 -0.856451 -0.268433 -1.894040
7.76116 5.03504 9.09361 -0.535651 1.597318 1.425919
9.16669 3.43916 9.29914 0.882903 -0.971943 0.154133
6.87471 2.88080 7.81965 -0.963144 -0.561789 0.836119
5.31022 5.07506 5.34383 -0.760457 0.399941 -0.103654
7.78790 8.50888 0.61070 0.221627 -0.014017 0.858720
0.89624 7.76716 1.35725 0.286534 0.492572 0.158554
6.88482 6.74059 10.52614 0.783468 -0.608426 2.044807
6.07505 5.89916 2.61525 0.645414 1.232682 -0.556423
7.59346 0.77646 3.98887 -0.535741 0.124076 -0.362354
0.89273 7.80561 4.02950 0.818510 0.095294 -0.466152
7.89059 7.70102 2.84454 -1.219310 -0.091524 -0.566336
5.01786 5.14925 10.76998 0.247176 0.292690 -0.178084
7.37664 0.49381 6.42931 0.011757 1.516943 0.819434
9.41628 7.41581 6.21719 1.130640 -0.040194 -0.164638
7.17190 6.94365 5.29142 -0.796514 0.818145 -0.602449
5.96194 5.91668 7.85469 -0.403581 0.004669 -0.667933
7.52314 0.75299 9.19574 -0.110222 1.319039 0.414595
0.88374 7.71241 9.41605 -0.537695 -0.939334 -0.459090
7.77898 7.55710 8.07980 -0.188496 -0.369662 0.775373
6.88163 8.91676 0.25058 0.642001 0.099253 0.169477
1.47159 4.59934 7.91445 -0.867560 0.691244 0.311710
7.73022 0.93654 1.72497 0.517823 -0.486804 -0.180180
1.15040 8.46986 7.47029 -0.276258 0.275000 0.316816
4.81236 4.72493 2.62886 1.295656 1.136424 -0.500710
4.75202 4.77366 8.04171 0.147733 0.004543 0.056973
7.56624 8.04555 1.68011 0.842415 0.531386 -1.134449
8.62593 7.17627 6.75085 -0.370728 -0.567460 0.609682
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = -742.27305450 eV
ML energy without entropy= -742.27305450 ML energy(sigma->0) = -742.27305450
RANDOM_SEED = 569612804 568642 2
mean value of Nose-termostat : 1.000 mean value of : 379.560
mean temperature /<1/S> : 379.560
--------------------------------------- Ionic step 4001 -------------------------------------------
RANDOM_SEED = 569612804 569284 2
--------------------------------------- Ionic step 4002 -------------------------------------------
RANDOM_SEED = 569612804 569926 2
--------------------------------------- Ionic step 4003 -------------------------------------------
RANDOM_SEED = 569612804 570568 2
--------------------------------------- Ionic step 4004 -------------------------------------------
RANDOM_SEED = 569612804 571210 2
--------------------------------------- Ionic step 4005 -------------------------------------------
RANDOM_SEED = 569612804 571852 2
--------------------------------------- Ionic step 4006 -------------------------------------------
RANDOM_SEED = 569612804 572494 2
--------------------------------------- Ionic step 4007 -------------------------------------------
RANDOM_SEED = 569612804 573136 2
--------------------------------------- Ionic step 4008 -------------------------------------------
RANDOM_SEED = 569612804 573778 2
--------------------------------------- Ionic step 4009 -------------------------------------------
RANDOM_SEED = 569612804 574420 2
--------------------------------------- Ionic step 4010 -------------------------------------------
--------------------------------------------
Iteration 4010( 1) number of electron 519.9999878 magnetization
--------------------------------------------
Iteration 4010( 2) number of electron 519.9999878 magnetization
--------------------------------------------
Iteration 4010( 3) number of electron 519.9999878 magnetization
--------------------------------------------
Iteration 4010( 4) number of electron 520.0000076 magnetization
--------------------------------------------
Iteration 4010( 5) number of electron 520.0000077 magnetization
--------------------------------------------
Iteration 4010( 6) number of electron 520.0000078 magnetization
--------------------------------------------
Iteration 4010( 7) number of electron 520.0000078 magnetization
--------------------------------------------
Iteration 4010( 8) number of electron 520.0000078 magnetization
--------------------------------------------
Iteration 4010( 9) number of electron 520.0000078 magnetization
--------------------------------------------
Iteration 4010( 10) number of electron 520.0000078 magnetization
--------------------------------------------
Iteration 4010( 11) number of electron 520.0000078 magnetization
--------------------------------------------
Iteration 4010( 12) number of electron 520.0000078 magnetization
--------------------------------------------
Iteration 4010( 13) number of electron 520.0000078 magnetization
--------------------------------------------
Iteration 4010( 14) number of electron 520.0000078 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -7.0754951 -3.5275510 0.8887445 12.7169926 -11.2190015 7.1508667
in kB -13.1414236 -6.5517736 1.6506785 23.6194617 -20.8372203 13.2814122
external PRESSURE = -6.0141729 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.47 kB
total pressure = 0.45 kB
Total+kin. -7.914 0.383 8.889 23.713 -20.625 12.577
energy-cutoff : 400.00
volume of cell : 862.63
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78782 4.02817 10.52051 1.757960 -0.970264 3.291492
1.54783 1.78097 1.16423 -0.448543 0.860165 1.794357
3.66428 3.93929 2.59837 -0.492312 -2.328872 -0.791146
1.65209 1.72992 3.86567 -1.680662 0.586488 -1.057766
3.96763 4.04067 5.20599 0.453244 -0.587360 0.633292
1.58581 1.86344 6.48322 -0.489754 -0.541133 1.036330
3.75133 3.80262 7.85379 1.016765 -0.280111 0.615609
1.53244 1.81556 9.14920 0.905166 0.869844 0.012423
4.55770 8.71014 10.61039 -0.300296 0.329659 -1.627118
1.83328 6.21248 1.34869 1.471883 -0.446851 -0.634537
4.09807 8.25998 2.65844 -1.298917 -1.037026 -1.078121
1.87256 6.20681 3.99509 0.363114 -0.283454 -1.240766
4.79589 8.82891 5.24421 -0.609168 0.625078 0.813695
1.87484 6.20425 6.52013 1.219389 -1.017336 0.103523
4.13381 8.27879 7.87583 0.293929 0.688348 0.320553
1.94278 6.29946 9.38478 1.403634 1.286069 0.861803
8.74813 4.47679 10.57331 -0.347066 -0.093087 0.007653
5.92376 2.29806 1.39769 -0.575593 -0.043909 -0.542801
8.23545 3.98925 2.58319 1.079103 -0.872194 -0.980120
6.03641 1.87667 3.93346 0.503657 0.517135 -0.429597
8.73545 4.40406 5.16506 -0.238176 -2.268768 0.107044
5.95204 1.99689 6.58930 0.746740 -0.616459 -2.036692
8.10764 3.88949 7.82976 1.169916 1.123050 0.545329
5.91988 1.82628 9.28948 -0.460062 -0.797906 -1.685429
9.46741 8.92294 10.74328 -0.653621 -0.158498 -2.315072
5.93555 5.99881 0.97724 -0.315391 -0.741034 -1.998692
9.16157 8.89391 2.78330 0.313245 0.418919 0.949655
6.84834 6.83576 3.63252 0.324366 0.064249 -0.137653
9.26417 8.95601 5.37299 -1.190960 0.990432 0.183468
6.19317 6.01180 6.21926 0.541424 0.976951 1.309876
8.96025 8.85942 8.04790 -1.119863 -0.144056 1.409129
6.78352 6.57541 8.93384 1.295901 0.847031 1.636147
0.70733 0.85844 5.27437 1.022569 0.566075 -0.456405
2.84837 4.68131 1.25847 -0.991835 0.408537 -0.349102
4.47368 3.03999 1.24868 -0.480575 -0.622572 -0.803330
2.35558 2.64188 10.53292 -0.475595 -0.178688 -0.226134
0.77624 0.94437 2.60802 -0.162057 -0.160012 -1.428041
3.03016 4.77872 3.95377 -0.841323 -0.289042 0.806037
4.63450 3.03284 3.95987 -0.944319 0.481263 -0.956678
2.45896 2.50847 2.52575 -0.163276 0.779587 0.350918
0.64657 1.07365 10.45836 0.103849 -0.288937 1.649596
3.04988 4.78723 6.56968 -1.158362 0.088096 -0.410188
4.45043 2.87242 6.45976 0.091793 0.767095 0.195612
2.39122 2.52934 5.13379 -0.408433 0.294716 0.558950
0.71033 1.20866 7.81641 0.390055 0.162926 0.371367
3.02669 4.83780 9.34413 -1.439546 0.743168 -2.471174
4.46295 2.90222 9.30975 0.690384 0.943462 -0.182737
2.35637 2.80280 7.88287 -0.508918 -0.529841 0.063268
0.96926 5.20551 5.19549 1.931913 1.902777 -0.072654
2.74570 0.34051 1.15556 0.496836 -0.097745 -0.303250
4.97781 7.53093 1.16253 0.080052 0.511802 0.843292
2.78562 6.92307 10.70179 -0.010941 0.368109 0.376900
0.95771 5.60321 2.65429 0.482404 0.394123 -0.226414
2.80984 0.40500 3.80471 1.135013 -1.309716 0.780502
5.26328 7.85771 3.83815 0.624571 -0.823868 -0.371985
2.89873 6.98684 2.72156 0.825606 0.752128 -0.513700
0.91076 5.49338 10.65399 -0.865638 -0.593615 -0.384665
2.92561 0.55983 6.52643 -0.165682 -0.709565 -0.304455
5.11497 7.71491 6.47132 -0.752052 -0.257804 -0.028565
2.74931 6.84360 5.30292 -0.544290 1.040301 -0.159118
1.14615 5.56956 7.97341 -0.255758 -2.084904 -0.008772
2.72973 0.52791 9.19151 0.304750 -1.254375 -0.501313
5.00347 7.68514 9.20734 1.084095 0.425533 0.421781
2.87283 7.18525 8.00571 -1.317425 -1.524156 -1.160615
5.27539 0.87283 5.08250 -1.175629 -0.737383 0.792820
7.56953 4.65875 1.08487 -0.021010 1.487450 0.360374
9.25921 3.28581 1.29277 0.888096 -0.108470 -0.690629
6.72593 2.49935 10.64266 -0.202117 -0.050569 0.040415
5.51270 1.13836 2.49709 -0.554699 -0.525004 -0.941854
7.84736 5.03938 3.87248 -0.451619 0.600740 -0.150666
9.21641 3.24218 3.88027 -0.018181 0.440101 0.542394
6.89148 2.98251 2.56035 -0.252441 -0.515260 1.482550
5.06052 0.76853 10.29400 0.165622 -1.210760 1.639805
7.75187 4.97975 6.52410 -0.502853 -0.195355 -1.059576
0.33693 3.19329 6.45849 -1.561012 0.167226 0.922296
6.72714 2.65840 5.21928 0.469973 1.291767 1.311016
5.38247 1.03582 7.77637 -0.105855 0.188738 2.020657
7.66868 5.06206 9.07227 1.442693 -0.986093 0.399176
9.14629 3.44097 9.25060 1.068250 -0.636624 -0.268838
6.87647 2.85394 7.82353 -1.245462 -0.413896 0.492393
5.25809 5.08650 5.39879 -0.706572 -0.268728 -1.413319
7.86143 8.46063 0.49319 0.411109 1.170480 -0.613207
0.95138 7.86556 1.38077 0.081075 -0.533210 0.235276
7.04552 6.66400 10.56855 -1.488296 0.499257 -1.085189
6.18749 5.90517 2.53958 -0.743234 0.237372 0.148832
7.50046 0.75728 3.91531 1.130661 -0.689368 1.147981
0.89153 7.82498 3.99278 0.249391 -0.581435 0.691910
7.82981 7.75345 2.76289 0.131161 0.079726 -0.214406
5.11052 5.08869 10.75328 0.036133 0.373148 -0.375451
7.45770 0.65288 6.46160 1.126127 -0.899895 -0.163647
9.31552 7.34838 6.20621 3.190275 0.776363 -3.097274
7.10851 6.93015 5.21740 -0.374639 0.612345 0.073572
5.90314 5.93801 7.78770 -0.456418 0.241719 -0.493079
7.57958 0.81117 9.14473 0.166955 -0.029416 0.268970
0.76733 7.61392 9.47780 0.374991 0.839419 0.403487
7.77692 7.55772 8.04178 -0.264041 0.112991 0.721488
7.10022 8.98584 10.91184 -1.352860 0.705412 -1.052317
1.38757 4.54882 8.03128 -0.395558 1.422448 -0.202707
7.81081 0.93619 1.69581 -0.103007 0.418493 -0.796260
1.18225 8.17540 7.45682 -0.140183 0.933713 0.367491
4.66340 4.84677 2.57325 1.517836 1.179550 -0.202402
4.89188 4.60643 7.82045 0.007893 -0.210463 0.638461
7.67864 8.18420 1.40092 -0.338667 -1.429206 2.036866
8.60416 7.12243 6.77800 -2.414889 -0.600559 1.894502
-----------------------------------------------------------------------------------
total drift: 0.005916 0.016721 -0.013292
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.6703233272 eV
energy without entropy= -741.6830531506 energy(sigma->0) = -741.67456660
d Force = 0.9847218E-01[-0.932E+01, 0.952E+01] d Energy =-0.3335384E-01 0.132E+00
d Force =-0.4718680E+02[-0.108E+03, 0.133E+02] d Ewald =-0.5104560E+02 0.386E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 575062 2
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 4011 -------------------------------------------
RANDOM_SEED = 569612804 575704 2
--------------------------------------- Ionic step 4012 -------------------------------------------
RANDOM_SEED = 569612804 576346 2
--------------------------------------- Ionic step 4013 -------------------------------------------
RANDOM_SEED = 569612804 576988 2
--------------------------------------- Ionic step 4014 -------------------------------------------
RANDOM_SEED = 569612804 577630 2
--------------------------------------- Ionic step 4015 -------------------------------------------
RANDOM_SEED = 569612804 578272 2
--------------------------------------- Ionic step 4016 -------------------------------------------
RANDOM_SEED = 569612804 578914 2
--------------------------------------- Ionic step 4017 -------------------------------------------
RANDOM_SEED = 569612804 579556 2
--------------------------------------- Ionic step 4018 -------------------------------------------
RANDOM_SEED = 569612804 580198 2
--------------------------------------- Ionic step 4019 -------------------------------------------
RANDOM_SEED = 569612804 580840 2
--------------------------------------- Ionic step 4020 -------------------------------------------
--------------------------------------------
Iteration 4020( 1) number of electron 520.0000078 magnetization
--------------------------------------------
Iteration 4020( 2) number of electron 520.0000078 magnetization
--------------------------------------------
Iteration 4020( 3) number of electron 520.0000078 magnetization
--------------------------------------------
Iteration 4020( 4) number of electron 520.0000232 magnetization
--------------------------------------------
Iteration 4020( 5) number of electron 520.0000232 magnetization
--------------------------------------------
Iteration 4020( 6) number of electron 520.0000233 magnetization
--------------------------------------------
Iteration 4020( 7) number of electron 520.0000234 magnetization
--------------------------------------------
Iteration 4020( 8) number of electron 520.0000234 magnetization
--------------------------------------------
Iteration 4020( 9) number of electron 520.0000234 magnetization
--------------------------------------------
Iteration 4020( 10) number of electron 520.0000234 magnetization
--------------------------------------------
Iteration 4020( 11) number of electron 520.0000234 magnetization
--------------------------------------------
Iteration 4020( 12) number of electron 520.0000234 magnetization
--------------------------------------------
Iteration 4020( 13) number of electron 520.0000234 magnetization
--------------------------------------------
Iteration 4020( 14) number of electron 520.0000234 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -9.1601520 -4.6543388 -3.5476505 0.4051988 -11.5146960 4.9999142
in kB -17.0289719 -8.6525425 -6.5951789 0.7532757 -21.4061333 9.2949766
external PRESSURE = -10.7588978 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.02 kB
total pressure = -3.74 kB
Total+kin. -10.490 -0.918 0.181 2.101 -20.284 8.819
energy-cutoff : 400.00
volume of cell : 861.84
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.85925 3.99379 10.52866 -2.008445 1.082018 0.344988
1.52118 1.71755 1.24342 0.930994 1.560210 -1.714883
3.60034 3.91165 2.60142 0.426467 0.532125 -1.811337
1.57351 1.75026 3.84511 0.164321 0.109092 1.631026
3.94740 3.97634 5.21749 -0.332195 1.661859 -0.053134
1.54040 1.84106 6.51819 0.092724 0.331718 -0.916017
3.80197 3.77272 7.93551 -1.465392 1.390356 -1.535647
1.58373 1.80617 9.11866 0.358142 1.516572 2.713254
4.53864 8.69153 10.57111 -0.192629 -1.097750 -0.146047
1.86588 6.29358 1.30345 -0.251127 -0.822535 -0.092048
4.07607 8.21602 2.64836 1.511610 0.374333 -1.094943
1.92660 6.21589 3.91545 -0.472470 0.304172 -0.781349
4.75585 8.83353 5.23912 -0.307812 -1.107173 0.094352
1.97302 6.16391 6.45942 0.141469 -0.797788 0.663992
4.07525 8.24266 7.80154 -0.028866 -1.387282 1.826354
1.95388 6.37982 9.41304 -0.257275 -1.330437 -0.919258
8.73118 4.49224 10.50080 1.593021 0.464549 0.966695
5.86665 2.26970 1.41494 -0.501277 -0.174857 -0.526282
8.21746 3.97547 2.48595 0.889715 0.803803 0.669895
6.02086 1.90154 3.93511 0.264947 -0.099387 -0.030661
8.82455 4.35606 5.09041 -0.913294 1.451785 1.373818
5.95020 1.98258 6.53830 0.655129 -0.922114 0.782199
8.14575 3.90038 7.80354 -0.588849 0.257482 0.194704
5.95448 1.85550 9.17913 0.829153 0.025400 2.575918
9.35811 8.93459 10.69466 0.410243 0.794690 0.610371
5.94403 5.92311 0.86164 -0.007580 0.786215 0.814009
9.20153 8.94711 2.75313 1.032902 -1.882018 0.690583
6.90812 6.85744 3.56067 -0.948037 -0.775345 -1.677131
9.17186 8.92129 5.33784 2.531788 0.448598 1.516751
6.08542 6.10567 6.18786 0.611559 -0.669790 -1.353961
8.92090 8.84753 8.09539 0.346370 -0.769949 0.437762
6.78132 6.58490 8.96095 -0.077319 0.545160 -1.352933
0.72121 0.92017 5.17187 -0.203104 -0.003809 1.135373
2.80101 4.71874 1.20195 0.264376 -0.194187 -0.095942
4.40699 3.00171 1.15863 0.223391 -0.481789 0.627101
2.34831 2.62089 10.54528 0.311877 -0.400627 -0.129363
0.82648 0.88272 2.56282 -0.801250 0.587979 0.282466
3.03295 4.79915 3.95399 -0.434411 -0.585142 -0.316107
4.53712 3.06188 3.82316 1.274336 -1.286024 1.672143
2.44575 2.49695 2.58684 -0.335629 0.839392 -0.893478
0.69970 1.05263 10.60183 -0.945315 -0.856477 -0.561563
3.00258 4.77146 6.56857 0.782429 -0.787635 -0.447208
4.49481 2.93272 6.47226 0.309028 0.178136 0.736503
2.39898 2.54363 5.15774 -0.753941 0.047387 0.364915
0.74433 1.19688 7.85445 -0.353553 -1.057237 -0.781499
2.95190 4.90518 9.24124 0.521988 -1.872055 1.579386
4.45265 2.86909 9.24140 0.264165 0.028089 1.325249
2.34010 2.75256 7.79573 1.680941 -0.147759 1.223155
1.07266 5.26005 5.14219 -1.190450 -0.783128 0.335236
2.76943 0.31640 1.21274 0.582087 0.785064 -1.225551
4.97166 7.48771 1.13698 -0.161438 0.743516 -0.788324
2.81223 7.03520 10.67932 0.427624 -0.244503 -0.115133
0.98436 5.70001 2.60960 0.858667 -0.403775 0.312848
2.87825 0.36425 3.85592 -0.626631 0.218517 -0.390127
5.33914 7.84717 3.71298 0.296715 0.083369 1.547024
2.89391 7.12528 2.68174 -0.390708 -2.079810 -0.208292
0.82052 5.58405 10.69309 0.455116 -1.061826 -1.053240
2.89644 0.48298 6.46773 -0.007710 -0.295794 0.407519
4.98892 7.57520 6.39618 -0.162457 1.218571 -0.687793
2.71314 6.91164 5.19381 0.932768 0.647827 1.587022
1.06941 5.58330 7.95700 -1.090611 1.971264 -1.053612
2.70942 0.41908 9.16462 -0.020769 -0.086751 -0.836367
5.02904 7.67117 9.14770 0.214126 0.703424 -0.058701
2.79238 7.01225 7.87778 1.097233 2.054962 -0.276497
5.26384 0.83954 5.25785 -0.014458 0.816044 -1.325354
7.62245 4.83178 1.10966 -0.235041 -1.114715 -0.534841
9.28640 3.35764 1.31093 0.277163 -0.851520 -0.805046
6.66160 2.48520 10.69033 0.489508 0.356582 -1.112625
5.40209 1.08857 2.43872 0.843251 0.729772 1.336248
7.88601 5.04149 3.79611 -0.050620 0.232440 -0.317646
9.26515 3.27599 3.85568 0.075861 -0.915578 -0.147386
6.89161 2.92633 2.64979 -0.888690 -0.484143 -0.452450
5.10846 0.72208 10.32203 -1.691896 -0.056691 0.319189
7.72644 4.91752 6.40644 -0.866127 0.482267 0.629095
9.28383 3.43285 6.56937 0.722196 -1.511570 -0.781164
6.71031 2.75155 5.28529 -0.425397 -0.512860 -1.339780
5.45301 1.07597 7.84738 -1.328554 -1.412817 -1.330250
7.74734 4.99398 9.11807 -0.033655 0.298462 -0.772690
9.33840 3.42296 9.20789 -1.334887 0.500618 0.261657
6.76983 2.88233 7.97517 1.415221 1.445404 -1.293884
5.22247 5.12549 5.26182 -0.481204 -0.303666 0.075024
7.78217 8.53206 0.44038 -1.145657 0.253074 2.551658
0.93647 7.80519 1.37816 -0.725783 1.488903 -0.468214
7.03732 6.68950 10.53044 -0.939766 0.459353 -0.787120
6.14462 5.96141 2.43788 0.645690 0.365544 1.674532
7.48962 0.70758 4.01338 -1.376767 1.489519 -1.354323
0.95429 7.86843 3.98544 -1.201572 0.208185 -0.220067
7.85490 7.87027 2.68589 -1.059879 -1.540925 0.732755
5.20860 5.03047 10.55404 -0.795060 -0.298962 0.042093
7.58289 0.71776 6.52541 -0.586521 -0.289435 -0.890517
9.34225 7.38503 6.09238 1.255254 0.403587 -1.012402
7.11937 6.91072 5.14779 -0.713087 0.927921 0.970580
5.85647 5.99415 7.74701 1.740952 -0.470303 1.412576
7.69901 0.90870 9.15302 -0.541316 -0.027473 0.400884
9.74817 7.80410 9.60226 0.692994 0.843170 -2.042179
7.71257 7.63411 8.09317 0.080030 -0.315082 0.195107
6.68034 8.98930 0.27439 1.339340 0.126605 -0.740149
1.26983 4.65981 7.96442 0.578048 -1.951164 0.378995
7.82167 0.94932 1.69408 -0.314045 0.886570 -0.684806
1.14360 8.16946 7.46242 -0.589974 0.606989 0.854245
4.63131 4.90341 2.42480 0.121270 -0.383810 -0.043817
4.80189 4.73769 8.14962 0.243784 -0.419028 -0.625018
7.58681 8.08473 1.45980 0.872279 0.295269 -1.066111
8.69078 7.11944 6.73297 -1.511283 -0.441538 1.183673
-----------------------------------------------------------------------------------
total drift: -0.001522 -0.002119 -0.011343
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.5438332505 eV
energy without entropy= -741.5697286353 energy(sigma->0) = -741.55246505
d Force =-0.1863057E+00[-0.105E+02, 0.101E+02] d Energy =-0.1264901E+00-0.598E-01
d Force = 0.7214862E+01[-0.882E+02, 0.103E+03] d Ewald = 0.1535975E+02-0.814E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 581482 2
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 4021 -------------------------------------------
RANDOM_SEED = 569612804 582124 2
--------------------------------------- Ionic step 4022 -------------------------------------------
RANDOM_SEED = 569612804 582766 2
--------------------------------------- Ionic step 4023 -------------------------------------------
RANDOM_SEED = 569612804 583408 2
--------------------------------------- Ionic step 4024 -------------------------------------------
RANDOM_SEED = 569612804 584050 2
--------------------------------------- Ionic step 4025 -------------------------------------------
RANDOM_SEED = 569612804 584692 2
--------------------------------------- Ionic step 4026 -------------------------------------------
RANDOM_SEED = 569612804 585334 2
--------------------------------------- Ionic step 4027 -------------------------------------------
RANDOM_SEED = 569612804 585976 2
--------------------------------------- Ionic step 4028 -------------------------------------------
RANDOM_SEED = 569612804 586618 2
--------------------------------------- Ionic step 4029 -------------------------------------------
RANDOM_SEED = 569612804 587260 2
--------------------------------------- Ionic step 4030 -------------------------------------------
RANDOM_SEED = 569612804 587902 2
--------------------------------------- Ionic step 4031 -------------------------------------------
RANDOM_SEED = 569612804 588544 2
--------------------------------------- Ionic step 4032 -------------------------------------------
RANDOM_SEED = 569612804 589186 2
--------------------------------------- Ionic step 4033 -------------------------------------------
RANDOM_SEED = 569612804 589828 2
--------------------------------------- Ionic step 4034 -------------------------------------------
RANDOM_SEED = 569612804 590470 2
--------------------------------------- Ionic step 4035 -------------------------------------------
--------------------------------------------
Iteration 4035( 1) number of electron 520.0000234 magnetization
--------------------------------------------
Iteration 4035( 2) number of electron 520.0000234 magnetization
--------------------------------------------
Iteration 4035( 3) number of electron 520.0000234 magnetization
--------------------------------------------
Iteration 4035( 4) number of electron 520.0000094 magnetization
--------------------------------------------
Iteration 4035( 5) number of electron 520.0000093 magnetization
--------------------------------------------
Iteration 4035( 6) number of electron 520.0000093 magnetization
--------------------------------------------
Iteration 4035( 7) number of electron 520.0000093 magnetization
--------------------------------------------
Iteration 4035( 8) number of electron 520.0000093 magnetization
--------------------------------------------
Iteration 4035( 9) number of electron 520.0000092 magnetization
--------------------------------------------
Iteration 4035( 10) number of electron 520.0000093 magnetization
--------------------------------------------
Iteration 4035( 11) number of electron 520.0000092 magnetization
--------------------------------------------
Iteration 4035( 12) number of electron 520.0000092 magnetization
--------------------------------------------
Iteration 4035( 13) number of electron 520.0000093 magnetization
--------------------------------------------
Iteration 4035( 14) number of electron 520.0000093 magnetization
--------------------------------------------
Iteration 4035( 15) number of electron 520.0000093 magnetization
--------------------------------------------
Iteration 4035( 16) number of electron 520.0000093 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -12.7873095 -15.6372531 -9.6531915 -3.6584619 -7.0493338 5.6691277
in kB -23.7435830 -29.0353819 -17.9241264 -6.7930625 -13.0892618 10.5264836
external PRESSURE = -23.5676971 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.86 kB
total pressure = -16.71 kB
Total+kin. -15.996 -21.844 -12.288 -6.688 -12.916 10.875
energy-cutoff : 400.00
volume of cell : 862.87
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.80397 4.01426 10.56691 0.669234 0.116849 -1.129537
1.58838 1.75660 1.25429 0.494949 0.085900 -0.685425
3.63031 3.91358 2.52706 1.480501 -1.290323 -0.455776
1.53779 1.86919 3.90288 0.475581 -1.019203 1.003460
3.86861 3.93918 5.21878 0.727590 0.418049 -1.370258
1.58887 1.82369 6.65204 -0.019083 1.232320 -2.499252
3.83329 3.77271 7.88813 -0.392964 2.043458 0.387786
1.51914 1.84116 9.24358 0.455917 -0.002659 -1.450980
4.55891 8.58095 10.48129 0.168822 0.429488 1.236799
1.88001 6.26237 1.23817 0.213521 0.030037 3.100054
4.18744 8.24827 2.59755 -0.723107 -0.732226 -0.519790
1.98878 6.17739 3.93573 -0.414850 0.441793 -1.182409
4.65957 8.84001 5.32463 0.862442 0.213392 -2.180051
1.97794 6.13698 6.49925 -0.948769 -0.202899 -0.114521
4.02668 8.21541 7.92349 0.311650 0.484023 -1.943045
1.94329 6.34225 9.39652 0.157496 -0.336007 -2.029667
8.83968 4.56626 10.55190 -1.873983 -0.458585 -0.391408
5.83364 2.29583 1.36831 0.063749 -1.495120 0.012461
8.29682 3.96482 2.49792 -1.221127 -0.044205 -1.830652
6.01729 1.88578 3.93960 0.042895 0.315861 0.276190
8.75416 4.42002 5.07374 -0.053956 -1.033147 1.304462
6.03483 1.90062 6.59299 0.869334 -0.707381 -1.104559
8.14820 3.90768 7.82898 -1.088913 0.151125 -1.960655
5.90611 1.83335 9.26921 0.686189 -0.715878 0.061706
9.41257 9.00264 10.69426 -2.407687 -1.471145 -1.204032
5.92733 5.91752 0.92515 1.144597 0.930555 -0.797361
9.26837 9.01515 2.74876 -0.997807 -2.080582 1.820069
6.87269 6.89174 3.54279 -1.421995 0.167513 -1.395744
9.32596 8.96099 5.34391 -1.788072 0.642757 0.739708
6.05744 6.06789 6.07125 -0.706937 -0.806359 -1.209369
8.88873 8.75321 8.08031 -1.841976 1.514154 0.790834
6.77908 6.54056 8.95988 0.510415 0.344049 -0.922961
0.63903 0.95518 5.28761 2.307943 0.615550 -0.438319
2.87395 4.76260 1.13888 0.021434 -0.732662 0.626346
4.33980 2.86360 1.07105 -0.945433 1.140659 0.511251
2.36149 2.54094 10.53834 0.089734 -0.053308 0.371302
0.71431 1.06466 2.62149 1.287575 -1.125929 -1.426666
3.00788 4.67517 3.84283 -0.975517 1.542662 2.066414
4.60162 3.03033 3.86022 -0.597417 -0.770186 0.850057
2.39597 2.60013 2.55978 0.046508 0.009029 -0.247077
0.70650 0.98678 10.60489 0.403563 1.667437 0.263939
2.94937 4.74049 6.52515 0.342368 -0.714797 0.340161
4.55314 3.01887 6.49800 0.300501 -0.851152 1.206060
2.32973 2.67635 5.22633 -0.127245 -1.391792 -0.338145
0.74539 1.18878 7.87694 -0.206314 0.792613 2.247376
2.79544 4.65077 9.33648 0.210265 2.056124 -0.145940
4.55084 2.99528 9.24980 0.628367 -0.820558 0.673635
2.47870 2.66475 7.96654 -0.365613 -0.489384 -1.082335
1.01653 5.25659 5.14380 -0.132339 -0.250053 -0.289438
2.84304 0.40095 1.18931 -0.382023 -0.552277 -0.248063
5.01498 7.48004 1.12225 -1.482267 1.410485 -0.614712
2.82695 7.04610 10.65792 0.097024 -0.683820 -0.615958
1.06940 5.60544 2.64693 0.299007 0.365714 -2.090790
2.85052 0.31610 3.82945 -1.494489 1.710181 0.560243
5.31903 7.85997 3.75172 1.175149 -0.158637 0.939526
3.01017 6.97771 2.66678 -0.199535 0.443361 -0.664949
0.90617 5.59195 10.62217 -0.262823 0.404651 -0.067042
2.85216 0.53317 6.45990 0.142247 -0.963755 1.509722
4.89090 7.56588 6.36659 0.228443 0.518314 0.911319
2.67704 6.95568 5.25589 0.586086 -0.506820 0.045663
0.96771 5.57466 7.87088 1.029352 -0.328202 0.523765
2.58125 0.24770 9.08630 1.445609 0.482942 1.265092
5.06847 7.63106 9.11334 0.038274 -0.355785 -0.229072
2.76982 7.08530 7.85804 -0.297024 -1.090263 0.484887
5.21272 0.88626 5.18971 -0.747746 -0.136552 0.219567
7.62238 4.83956 1.06662 0.353463 0.220394 0.185834
0.34529 3.22445 1.12605 -0.225160 -0.914524 0.690658
6.71843 2.55194 10.69538 -0.645035 -0.600920 -1.272224
5.39260 1.10842 2.45053 1.048982 0.617395 0.354403
7.90803 5.00167 3.73085 -0.718349 1.419995 0.403236
9.21155 3.19532 3.76376 -0.081555 1.413169 1.796925
6.79723 3.01243 2.50208 1.609085 0.239232 1.470962
5.06758 0.68073 10.34225 -1.067570 0.709002 -0.528067
7.68107 4.94887 6.32193 0.688861 -0.637875 0.711968
9.27415 3.31417 6.45867 -0.685276 1.337136 1.579535
6.73640 2.75308 5.28108 -0.848613 -0.710179 -1.020882
5.41387 0.93338 7.86239 -0.328022 1.858197 0.101761
7.68888 4.98467 9.11611 -0.303062 1.634140 0.629847
9.30237 3.61484 9.13854 1.504201 -2.479166 1.243274
6.85786 2.84757 7.91874 -0.367619 0.161666 -0.072249
5.08217 5.12442 5.19626 0.885713 0.969310 0.561764
7.79662 8.69565 0.59673 2.559120 -0.660741 0.936888
0.89552 7.80254 1.34832 0.490363 0.757385 -0.604660
6.92169 6.86292 10.54247 -0.261974 -1.305196 -0.360305
5.98687 5.99182 2.53356 1.450076 -0.572149 0.176925
7.49327 0.74406 4.01641 0.070630 0.272049 -0.581175
0.87294 7.82756 3.94702 1.197021 0.247829 0.449091
7.93199 7.75040 2.72852 -0.393155 -0.091802 -0.543377
5.22155 5.02474 10.56465 -1.103300 0.086448 0.706263
7.45648 0.73515 6.51831 0.822978 -1.748423 0.076870
9.42063 7.42573 6.19606 -1.737585 -0.351289 -0.282143
7.05453 6.96257 5.12041 0.307849 0.147708 1.357350
6.06907 5.97239 7.61201 -0.236000 -0.210109 2.699296
7.63793 0.86494 9.21637 0.077281 -0.356296 -0.602140
0.82569 7.72683 9.39790 0.470006 -0.482528 1.775841
7.78144 7.54877 8.14900 -0.510810 -0.204758 0.128312
6.89252 8.95479 0.23525 -0.795650 0.134379 -0.497077
1.09916 4.58305 7.95008 0.500016 0.732138 0.196086
7.84131 1.05921 1.81562 -0.519517 0.611340 -1.261461
1.09039 8.39091 7.46753 1.136607 0.127041 -0.632383
4.83492 4.68164 2.43327 -0.378733 -0.234069 -0.513638
4.65326 4.97374 8.10140 -0.529171 -1.001061 -0.392122
7.78740 8.12235 1.49485 -0.871189 -0.158470 -0.112748
8.50798 6.98549 6.40880 1.548270 0.659019 -0.411699
-----------------------------------------------------------------------------------
total drift: 0.010498 -0.015191 0.018634
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.2706306652 eV
energy without entropy= -741.2968527555 energy(sigma->0) = -741.27937136
d Force =-0.4665123E+00[-0.113E+02, 0.104E+02] d Energy =-0.2732026E+00-0.193E+00
d Force = 0.4046761E+02[-0.224E+02, 0.103E+03] d Ewald = 0.3371677E+02 0.675E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 591112 2
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 4036 -------------------------------------------
RANDOM_SEED = 569612804 591754 2
--------------------------------------- Ionic step 4037 -------------------------------------------
RANDOM_SEED = 569612804 592396 2
--------------------------------------- Ionic step 4038 -------------------------------------------
RANDOM_SEED = 569612804 593038 2
--------------------------------------- Ionic step 4039 -------------------------------------------
RANDOM_SEED = 569612804 593680 2
--------------------------------------- Ionic step 4040 -------------------------------------------
RANDOM_SEED = 569612804 594322 2
--------------------------------------- Ionic step 4041 -------------------------------------------
RANDOM_SEED = 569612804 594964 2
--------------------------------------- Ionic step 4042 -------------------------------------------
RANDOM_SEED = 569612804 595606 2
--------------------------------------- Ionic step 4043 -------------------------------------------
RANDOM_SEED = 569612804 596248 2
--------------------------------------- Ionic step 4044 -------------------------------------------
RANDOM_SEED = 569612804 596890 2
--------------------------------------- Ionic step 4045 -------------------------------------------
--------------------------------------------
Iteration 4045( 1) number of electron 520.0000093 magnetization
--------------------------------------------
Iteration 4045( 2) number of electron 520.0000093 magnetization
--------------------------------------------
Iteration 4045( 3) number of electron 520.0000093 magnetization
--------------------------------------------
Iteration 4045( 4) number of electron 519.9999891 magnetization
--------------------------------------------
Iteration 4045( 5) number of electron 519.9999892 magnetization
--------------------------------------------
Iteration 4045( 6) number of electron 519.9999891 magnetization
--------------------------------------------
Iteration 4045( 7) number of electron 519.9999889 magnetization
--------------------------------------------
Iteration 4045( 8) number of electron 519.9999890 magnetization
--------------------------------------------
Iteration 4045( 9) number of electron 519.9999890 magnetization
--------------------------------------------
Iteration 4045( 10) number of electron 519.9999890 magnetization
--------------------------------------------
Iteration 4045( 11) number of electron 519.9999890 magnetization
--------------------------------------------
Iteration 4045( 12) number of electron 519.9999890 magnetization
--------------------------------------------
Iteration 4045( 13) number of electron 519.9999890 magnetization
--------------------------------------------
Iteration 4045( 14) number of electron 519.9999890 magnetization
--------------------------------------------
Iteration 4045( 15) number of electron 519.9999890 magnetization
--------------------------------------------
Iteration 4045( 16) number of electron 519.9999890 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -9.6215037 6.4985344 -5.8608566 14.4551441 -9.7292489 -4.5956820
in kB -17.8805583 12.0768464 -10.8917888 26.8633734 -18.0807914 -8.5405944
external PRESSURE = -5.5651669 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.69 kB
total pressure = 1.13 kB
Total+kin. -11.026 19.490 -5.081 26.623 -17.822 -9.617
energy-cutoff : 400.00
volume of cell : 862.13
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78032 4.01830 10.47151 0.554160 -0.474855 2.133423
1.64447 1.72648 1.20454 -1.515908 0.156622 -0.187184
3.62492 3.86312 2.52302 -0.878360 -0.364032 0.698846
1.58177 1.81878 3.89451 -0.155126 -0.062544 -0.949009
3.88424 3.90148 5.18800 0.025810 -0.361408 1.871973
1.58413 1.90097 6.62504 1.128704 0.315224 -0.061646
3.86888 3.86781 7.94092 -1.187190 -1.301430 -2.404601
1.56767 1.73488 9.22523 0.642782 1.823335 1.022724
4.57827 8.51191 10.51879 -0.590262 0.415571 -0.613915
1.83623 6.20497 1.35568 2.153319 2.033230 -4.460230
4.12639 8.25476 2.55234 0.079693 -0.452699 0.871280
1.98958 6.20510 3.94252 -0.361697 0.734691 -0.108564
4.70661 8.83801 5.26364 -0.848195 0.402986 -0.339723
1.90160 6.07277 6.48229 1.149584 -0.900462 0.397787
4.01570 8.22839 7.85219 -0.197695 -1.247592 0.774999
1.94180 6.29398 9.30137 1.266487 0.567645 2.330425
8.77273 4.51216 10.61770 0.419391 0.760136 -1.904019
5.84332 2.30610 1.38970 0.761485 0.686763 -2.477005
8.23513 3.89422 2.46957 1.909600 3.592747 0.975097
6.01723 1.83003 3.89637 0.287648 0.601130 2.517453
8.75347 4.39307 5.10284 -0.372707 1.760468 0.614626
6.12280 1.89277 6.59344 -1.249232 0.813087 -0.891094
8.12892 3.93443 7.75786 0.460955 1.376852 2.248771
5.95096 1.79605 9.29275 -0.736415 -0.046221 -1.065463
9.35117 8.90201 10.64419 2.652151 1.186421 1.537178
5.93897 5.92332 0.95321 0.297493 0.275416 -1.581521
9.20052 8.95753 2.80308 1.637537 0.004022 -0.146165
6.87910 6.92563 3.50130 -0.632662 -1.265424 4.209268
9.37430 9.00470 5.46593 -1.117642 -0.072250 -1.886302
6.05393 5.98398 6.07970 -0.126864 0.249218 -1.171900
8.86360 8.70795 8.11460 0.398970 -0.312588 -0.502596
6.73835 6.52652 8.94504 -0.809830 -0.491090 -0.282248
0.75822 0.99765 5.20485 -0.906770 -0.257620 1.696405
2.82672 4.72427 1.22650 0.317424 -0.526130 -0.340015
4.30443 2.90449 1.03044 1.821329 -1.361540 1.240062
2.42512 2.50159 10.54968 -0.016589 0.600232 -0.710213
0.67231 1.06203 2.51742 2.055140 0.698367 1.337695
3.02227 4.75640 3.97201 -0.161079 -0.529973 -2.120390
4.50437 2.90254 3.92244 0.737611 0.346501 -1.042764
2.40055 2.63243 2.53382 -1.061335 -0.786887 0.266025
0.58642 1.14393 10.61347 -0.006986 -1.842214 -0.525753
2.97405 4.65914 6.56324 -0.762869 0.698975 -0.062145
4.59799 3.04196 6.54149 0.925140 -0.084991 0.207228
2.45078 2.55855 5.17499 -1.193602 0.370100 1.156968
0.72783 1.24476 7.92368 0.099136 0.201083 -0.530244
2.78041 4.69911 9.32437 0.088744 0.303030 -0.094919
4.62754 2.97452 9.21880 -0.704859 1.034737 1.562240
2.53582 2.68610 7.91913 -1.297602 -1.073422 0.304330
0.95979 5.31335 5.19965 0.355733 -0.738811 -0.806737
2.83194 0.40414 1.21028 -0.106262 -0.087863 -0.444078
4.96280 7.49779 1.14433 -0.076332 0.425917 0.489591
2.83545 6.94824 10.64360 0.196151 -0.720858 0.165323
1.06434 5.66223 2.62436 -0.927464 -0.913076 2.053631
2.71815 0.47391 3.85024 2.231052 -2.262876 0.030694
5.37361 7.97682 3.76453 -1.492446 0.103966 -0.758518
3.03529 7.01242 2.65721 -0.661168 -0.604809 0.578404
0.86294 5.63411 10.64185 -0.902812 -1.397185 -0.122848
2.81151 0.49160 6.57647 -0.512543 0.844315 -0.484281
4.89939 7.66886 6.45672 1.037623 -1.069460 -0.500709
2.70834 6.87557 5.31180 0.394488 0.501435 -0.310926
1.01459 5.56044 7.91306 -0.637284 -0.992000 0.761816
2.63187 0.25772 9.25695 -0.027792 0.412649 -1.491782
5.00548 7.56012 9.10428 0.600582 0.089082 -0.576874
2.80499 6.92625 7.85563 0.242668 1.199933 0.210344
5.19554 0.89532 5.17913 -0.009434 -0.200134 0.282999
7.61588 4.86667 1.12642 -0.685646 -0.029169 -0.194882
9.28316 3.40095 1.16716 0.431145 -0.352735 1.861283
6.77882 2.47683 10.63303 -1.592398 0.140816 2.114330
5.50660 1.13824 2.46628 -0.429845 -0.377638 -0.749403
7.84422 5.11420 3.78220 0.859369 -0.689794 -0.152466
9.23926 3.33731 3.92924 0.708336 -1.523614 -1.477890
6.93374 2.99735 2.61542 -3.361317 -2.291915 -0.579918
5.03018 0.67846 10.26750 0.447468 0.142272 0.820393
7.77841 4.97773 6.35123 -1.338352 -0.404996 0.575735
9.28893 3.40327 6.60907 0.823165 -0.467140 -0.930069
6.76106 2.60126 5.19984 0.198483 1.394273 0.619191
5.36300 1.13368 7.84494 0.594079 -1.076362 0.246016
7.68130 5.07138 9.18812 0.936875 -0.757239 -0.861798
9.26335 3.46921 9.31933 -0.009182 0.641673 -1.002799
6.88771 2.92366 7.92503 -0.552827 -1.337607 -0.778426
5.04255 5.10369 5.23533 1.758888 1.149401 -0.258984
7.85101 8.66997 0.60814 -1.708200 -0.963711 0.834481
0.97921 7.82770 1.35127 -0.684065 0.591680 -0.412480
6.83349 6.83502 10.54066 0.219267 -0.156188 -0.214478
6.09921 5.97605 2.53015 -1.228555 -0.242278 -0.001666
7.49738 0.71010 4.01707 0.933183 -0.616337 0.496624
0.97060 7.80567 4.00375 -0.606201 1.257529 -0.218090
7.94162 7.76286 2.69072 -0.273504 -0.445193 0.279454
5.12343 5.04404 10.70729 -0.344930 0.030937 -0.252254
7.50704 0.66257 6.55786 -0.326619 0.306513 -0.045240
9.33093 7.45981 6.25903 1.381113 0.539882 -0.361681
6.96386 7.02700 5.21299 0.493954 -0.034159 -1.828720
6.03892 5.80851 7.60987 0.363408 0.791447 3.055396
7.54097 0.72076 9.20796 0.347036 1.154044 -0.575855
0.95741 7.70554 9.44125 -1.735562 0.455598 -0.487599
7.68663 7.56607 8.19022 0.562910 0.273714 -0.614174
6.98930 9.06864 0.19337 -0.383498 -0.903703 0.207972
1.16849 4.59615 8.16727 -0.004678 0.160407 -0.312521
7.85268 1.04112 1.73312 -0.387752 -0.244599 0.256743
1.16528 8.40807 7.53021 -0.008679 0.140808 -0.364780
4.84596 4.46005 2.29393 1.236955 1.255543 0.567674
4.61336 5.00323 8.27646 0.241908 0.290676 -0.314576
7.72729 8.10628 1.61425 -0.330767 0.232881 -1.347441
8.45824 7.09864 6.41615 -1.229257 -0.802318 -0.218484
-----------------------------------------------------------------------------------
total drift: -0.000717 0.016841 -0.030166
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.8036017240 eV
energy without entropy= -740.8285587448 energy(sigma->0) = -740.81192073
d Force =-0.6107139E+00[-0.129E+02, 0.117E+02] d Energy =-0.4670289E+00-0.144E+00
d Force =-0.6158773E+02[-0.140E+03, 0.163E+02] d Ewald =-0.4983106E+02-0.118E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 597532 2
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 4046 -------------------------------------------
RANDOM_SEED = 569612804 598174 2
--------------------------------------- Ionic step 4047 -------------------------------------------
RANDOM_SEED = 569612804 598816 2
--------------------------------------- Ionic step 4048 -------------------------------------------
RANDOM_SEED = 569612804 599458 2
--------------------------------------- Ionic step 4049 -------------------------------------------
RANDOM_SEED = 569612804 600100 2
--------------------------------------- Ionic step 4050 -------------------------------------------
RANDOM_SEED = 569612804 600742 2
--------------------------------------- Ionic step 4051 -------------------------------------------
RANDOM_SEED = 569612804 601384 2
--------------------------------------- Ionic step 4052 -------------------------------------------
RANDOM_SEED = 569612804 602026 2
--------------------------------------- Ionic step 4053 -------------------------------------------
RANDOM_SEED = 569612804 602668 2
--------------------------------------- Ionic step 4054 -------------------------------------------
RANDOM_SEED = 569612804 603310 2
--------------------------------------- Ionic step 4055 -------------------------------------------
--------------------------------------------
Iteration 4055( 1) number of electron 519.9999890 magnetization
--------------------------------------------
Iteration 4055( 2) number of electron 519.9999890 magnetization
--------------------------------------------
Iteration 4055( 3) number of electron 519.9999890 magnetization
--------------------------------------------
Iteration 4055( 4) number of electron 520.0000220 magnetization
--------------------------------------------
Iteration 4055( 5) number of electron 520.0000219 magnetization
--------------------------------------------
Iteration 4055( 6) number of electron 520.0000218 magnetization
--------------------------------------------
Iteration 4055( 7) number of electron 520.0000218 magnetization
--------------------------------------------
Iteration 4055( 8) number of electron 520.0000218 magnetization
--------------------------------------------
Iteration 4055( 9) number of electron 520.0000218 magnetization
--------------------------------------------
Iteration 4055( 10) number of electron 520.0000218 magnetization
--------------------------------------------
Iteration 4055( 11) number of electron 520.0000218 magnetization
--------------------------------------------
Iteration 4055( 12) number of electron 520.0000218 magnetization
--------------------------------------------
Iteration 4055( 13) number of electron 520.0000218 magnetization
--------------------------------------------
Iteration 4055( 14) number of electron 520.0000218 magnetization
--------------------------------------------
Iteration 4055( 15) number of electron 520.0000218 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -3.5157916 12.0684987 -3.5337354 13.8552723 -6.2966750 1.3547826
in kB -6.5337665 22.4281646 -6.5671134 25.7487144 -11.7017755 2.5177355
external PRESSURE = 3.1090949 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.13 kB
total pressure = 9.24 kB
Total+kin. -0.760 28.853 -0.375 26.051 -11.862 2.557
energy-cutoff : 400.00
volume of cell : 862.12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.82926 4.02115 10.54580 0.059303 -0.691637 0.379115
1.59148 1.74574 1.18286 -0.441268 1.655254 -0.152779
3.69229 3.82718 2.61173 -0.086921 -0.093935 -1.285717
1.60172 1.79076 3.85861 -1.305188 -0.003985 0.757182
3.85754 3.79860 5.30181 0.526137 1.830103 -2.610054
1.54485 1.98967 6.60900 -0.869158 -3.626584 0.955400
3.78594 3.81744 7.91774 -0.215362 -2.675067 0.785967
1.59585 1.72721 9.21918 -1.355234 1.373379 -0.981451
4.55586 8.51571 10.54204 0.358967 1.263546 0.302876
1.84357 6.14784 1.23931 -0.574117 -0.465409 1.121101
4.06992 8.23226 2.54623 0.443996 0.125531 0.710907
1.99384 6.28617 3.91641 -1.058911 -1.077688 -0.822263
4.64257 8.82422 5.25367 0.238704 -0.960648 1.339602
1.90625 6.02404 6.41222 0.331593 0.982413 1.654755
3.97942 8.18445 7.90568 -0.435926 0.487616 -0.984391
2.01567 6.27085 9.32563 -1.962284 -0.159149 -0.553329
8.73944 4.44743 10.58100 0.245292 0.816683 0.310773
5.88714 2.28281 1.37607 0.427453 -0.862566 0.563489
8.16136 4.00364 2.57152 1.655583 -0.902403 -0.744402
5.96688 1.89299 3.92818 0.969481 -0.719556 -0.231049
8.77648 4.38795 5.22904 -1.056926 -1.077125 -2.093947
6.06419 1.87673 6.49510 0.042283 -0.241780 2.413453
8.14544 3.96743 7.81665 -1.158114 -0.339512 1.749959
6.05782 1.77156 9.24323 -0.627307 1.423467 0.495742
9.36674 8.89436 10.76539 -0.174820 0.479919 -1.577204
5.99243 5.96280 0.91662 -0.693496 -1.650790 1.815323
9.25610 8.87731 2.88592 -0.968719 1.174045 -1.543519
6.83345 6.90709 3.61681 -0.282751 0.802603 -1.136531
9.25911 8.99300 5.48190 1.495192 -0.078689 0.274276
5.99400 5.99258 6.10856 0.564001 -0.253884 3.625030
8.89973 8.64548 8.10420 -1.545089 0.743160 0.540613
6.67391 6.56714 8.98200 0.815754 -0.370153 -0.021886
0.72670 0.91181 5.19520 0.357057 0.641719 1.178852
2.90134 4.64822 1.18591 -1.133193 0.640976 0.389110
4.41477 2.88686 1.14428 -0.919227 0.876260 0.441572
2.39476 2.56722 10.51336 -0.174334 -0.532975 0.286019
0.83121 1.05298 2.51722 -1.665930 -2.300057 1.009918
3.04513 4.69426 3.90546 -1.501084 0.139933 2.233561
4.52760 2.85368 3.92897 -0.725728 0.914066 0.251899
2.35874 2.61147 2.53683 1.592345 0.625623 0.414274
0.55774 1.11616 10.49469 0.934645 -0.894963 1.503395
2.94139 4.65151 6.62036 -0.532022 -0.261542 -2.151758
4.59106 2.93420 6.53822 -0.568949 0.918385 0.271250
2.38162 2.52060 5.24492 0.987368 1.416802 -0.438906
0.60460 1.30744 7.90019 2.010533 0.952547 0.533011
2.82096 4.77353 9.25553 0.754680 -1.115433 1.691763
4.63657 3.08568 9.29818 -0.600886 -0.532697 0.516700
2.51253 2.62357 7.92738 -0.504274 0.307927 0.343251
0.89653 5.34584 5.18884 2.220821 -0.014121 -0.277935
2.83195 0.47806 1.20408 -0.285240 -1.480512 -0.654952
4.94933 7.55149 1.21225 -0.295357 -0.636816 -1.092957
2.79186 6.86929 10.65721 1.162865 1.166388 0.282767
1.00756 5.70889 2.66287 0.785317 -0.629052 -1.528506
2.86603 0.41566 3.87568 -2.371824 0.752196 -1.251893
5.32137 7.97780 3.67525 0.474274 -1.436687 1.410198
2.94173 6.97281 2.68918 1.599180 1.380175 -1.390605
0.80582 5.61849 10.65915 -0.090179 -1.088020 -0.226815
2.64766 0.51471 6.64605 2.110973 -1.757550 -0.836628
4.92400 7.66555 6.51102 0.302847 -0.205605 -0.914074
2.80860 6.86475 5.26605 -0.968148 -0.699062 0.918528
0.96027 5.45278 7.92119 1.148435 -0.234515 -1.387340
2.68131 0.24814 9.19310 -1.014195 0.784366 -0.162171
4.95634 7.51314 9.17159 0.894491 -0.028454 -0.426469
2.80053 6.91335 7.85303 -0.236647 0.723469 0.216940
5.14737 0.83874 5.16607 1.253023 0.809161 0.752967
7.50643 4.80193 1.09021 0.814304 -0.400755 -0.323162
9.31800 3.41297 1.33844 -1.041950 0.414119 -0.631194
6.75750 2.48568 10.72834 0.004845 -0.407213 -1.597063
5.52919 1.12588 2.47530 -0.321917 -0.930345 0.021674
7.90979 4.99764 3.85538 -0.683855 1.094536 0.462977
9.28069 3.21837 4.01326 -0.430734 0.646046 -0.188641
6.85300 2.92633 2.63910 0.344519 0.877541 -0.012584
4.98813 0.69364 10.36862 1.262653 0.576942 -0.604415
7.64144 4.92618 6.39766 1.157243 -0.838951 -0.153384
9.33169 3.44019 6.62261 -0.155203 0.557859 -0.141522
6.74908 2.63471 5.20897 -0.395085 0.893000 -0.090079
5.40844 1.19755 7.86865 -1.426192 -2.425983 -0.841573
7.75522 5.02796 9.11134 -0.459404 1.108621 1.587090
9.24324 3.43062 9.34304 0.488363 -0.094615 -0.671521
6.85804 2.89972 7.87505 1.148427 0.275381 -0.057521
5.18248 5.04141 5.19050 -1.906924 -1.075809 -0.062134
7.77657 8.58197 0.60616 -1.201417 0.532092 0.415025
0.94833 7.90361 1.32664 1.041606 -1.373164 0.209908
6.84543 6.85243 10.55521 0.654728 0.035495 -1.287305
6.17870 5.99517 2.52754 -0.960839 -0.632617 -0.937939
7.58868 0.72768 4.13111 -1.319908 -0.094881 -2.674411
0.95719 7.77537 4.02463 0.547446 0.566149 0.290392
7.95370 7.70609 2.78140 -0.760965 0.132989 0.356127
5.12343 5.05929 10.74307 0.388424 1.057532 -0.024580
7.46819 0.67177 6.56153 -0.795895 -0.013727 0.411863
9.23426 7.42844 6.26974 2.419628 1.256968 0.133193
6.93859 6.91943 5.19950 0.649649 1.184999 0.424792
6.06806 5.82405 7.73574 -1.969393 -0.111800 -2.241115
7.47113 0.73550 9.18395 1.326365 -0.085686 0.450782
0.85899 7.69018 9.33969 -0.323889 0.283716 1.760050
7.64551 7.55057 8.19974 1.068816 1.013837 -0.701213
6.11819 0.21817 10.75315 -0.045483 -1.164135 0.373843
1.36633 4.52630 7.86405 -0.595092 0.764749 0.809053
7.78340 0.90595 1.73039 0.714681 0.001120 1.164395
1.14476 8.53118 7.42822 0.778705 -0.376875 -0.745876
4.77187 4.77282 2.63334 0.286669 -0.508346 -0.624814
4.53252 4.87258 8.13149 2.160167 2.334416 -0.475807
7.54727 8.21044 1.60353 0.908947 -0.095266 -0.697128
8.41801 6.98486 6.42786 -1.741242 -1.080283 -0.055261
-----------------------------------------------------------------------------------
total drift: -0.005422 0.006747 -0.007070
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.1372414008 eV
energy without entropy= -740.1636858914 energy(sigma->0) = -740.14605623
d Force =-0.8719499E+00[-0.119E+02, 0.102E+02] d Energy =-0.6663603E+00-0.206E+00
d Force =-0.1973004E+02[-0.975E+02, 0.580E+02] d Ewald =-0.1576704E+02-0.396E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 603952 2
maximum distance moved by ions : 0.94E-02
--------------------------------------- Ionic step 4056 -------------------------------------------
RANDOM_SEED = 569612804 604594 2
--------------------------------------- Ionic step 4057 -------------------------------------------
RANDOM_SEED = 569612804 605236 2
--------------------------------------- Ionic step 4058 -------------------------------------------
RANDOM_SEED = 569612804 605878 2
--------------------------------------- Ionic step 4059 -------------------------------------------
RANDOM_SEED = 569612804 606520 2
--------------------------------------- Ionic step 4060 -------------------------------------------
RANDOM_SEED = 569612804 607162 2
--------------------------------------- Ionic step 4061 -------------------------------------------
RANDOM_SEED = 569612804 607804 2
--------------------------------------- Ionic step 4062 -------------------------------------------
RANDOM_SEED = 569612804 608446 2
--------------------------------------- Ionic step 4063 -------------------------------------------
RANDOM_SEED = 569612804 609088 2
--------------------------------------- Ionic step 4064 -------------------------------------------
RANDOM_SEED = 569612804 609730 2
--------------------------------------- Ionic step 4065 -------------------------------------------
--------------------------------------------
Iteration 4065( 1) number of electron 520.0000218 magnetization
--------------------------------------------
Iteration 4065( 2) number of electron 520.0000218 magnetization
--------------------------------------------
Iteration 4065( 3) number of electron 520.0000218 magnetization
--------------------------------------------
Iteration 4065( 4) number of electron 519.9999638 magnetization
--------------------------------------------
Iteration 4065( 5) number of electron 519.9999639 magnetization
--------------------------------------------
Iteration 4065( 6) number of electron 519.9999639 magnetization
--------------------------------------------
Iteration 4065( 7) number of electron 519.9999639 magnetization
--------------------------------------------
Iteration 4065( 8) number of electron 519.9999639 magnetization
--------------------------------------------
Iteration 4065( 9) number of electron 519.9999638 magnetization
--------------------------------------------
Iteration 4065( 10) number of electron 519.9999638 magnetization
--------------------------------------------
Iteration 4065( 11) number of electron 519.9999639 magnetization
--------------------------------------------
Iteration 4065( 12) number of electron 519.9999639 magnetization
--------------------------------------------
Iteration 4065( 13) number of electron 519.9999639 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -11.3366911 3.5810237 -12.5674203 13.2944593 -7.6491870 2.0478058
in kB -21.0568489 6.6514182 -23.3428138 24.6932212 -14.2076532 3.8036087
external PRESSURE = -12.5827482 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.96 kB
total pressure = -5.62 kB
Total+kin. -14.928 14.834 -16.769 25.376 -15.145 2.832
energy-cutoff : 400.00
volume of cell : 862.59
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.86598 3.98708 10.63361 -1.012295 0.124796 -1.198700
1.59515 1.83372 1.16220 -0.130684 -1.205132 2.177298
3.71559 3.80805 2.60518 -2.670367 -0.081693 0.423861
1.50520 1.77030 3.90287 1.588741 0.384424 -0.108312
3.81632 3.93340 5.22996 -0.263170 -1.440021 0.354396
1.47778 1.93765 6.62461 1.290027 -0.723043 -0.533525
3.77420 3.78802 7.90791 -0.087067 -0.975282 1.224173
1.55097 1.79851 9.19215 0.281207 0.687526 0.017207
4.56794 8.65657 10.51681 0.797270 -0.283682 1.486350
1.88261 6.11946 1.18398 -0.199103 0.738789 0.464045
4.06780 8.29541 2.53413 0.868587 -0.465145 0.365753
1.97638 6.25581 3.88627 0.189442 -0.612187 0.320218
4.68064 8.76894 5.24213 -1.285283 -0.533697 -0.332797
1.97787 6.07777 6.49459 0.367581 0.052125 -1.280452
4.00922 8.22662 7.94552 0.581349 -0.470124 -1.730497
1.94996 6.26433 9.28827 -0.440287 -0.098361 1.223483
8.77243 4.43120 10.55287 -1.029170 0.322928 0.098429
5.92237 2.24969 1.38786 -0.182933 -0.670875 -1.650977
8.20481 3.97664 2.54366 0.148403 0.265830 0.983246
5.96049 1.94040 3.90382 -0.199162 -0.702308 1.398825
8.69250 4.35755 5.17562 1.595043 0.920124 1.525086
5.98053 1.79555 6.55630 -0.675060 1.156346 -0.495465
8.08637 3.92115 7.88910 -0.031917 0.289080 -0.426823
6.07056 1.76287 9.24206 -1.655589 0.342428 -0.511749
9.38518 8.96401 10.76709 -0.624306 -1.340594 -0.663668
6.01840 5.90545 1.00572 -0.720177 0.277466 -2.273742
9.29211 8.83493 2.83599 -0.184097 -0.206519 -0.813176
6.84308 6.92858 3.65884 -1.364770 -0.168756 0.672270
9.24762 8.97461 5.44931 0.537136 0.981298 -1.501021
6.05576 5.91348 6.13718 -0.927796 -0.356607 -0.796955
8.84944 8.63383 8.07439 1.864801 0.472517 1.337164
6.60711 6.58065 8.93358 0.952401 0.671947 1.076320
0.78719 0.96466 5.31553 -2.850719 -0.935747 -0.543872
2.85980 4.66914 1.23303 -0.120436 -0.557869 -0.394091
4.40257 2.89880 1.20916 0.432571 -0.661388 -0.459614
2.37644 2.56144 10.51566 0.539915 0.545275 0.358259
0.87337 0.81291 2.59299 -0.505686 2.459171 -0.944822
2.96344 4.66291 3.92851 -0.623459 1.527167 -0.481140
4.42200 2.93487 3.92668 2.082124 -1.269890 0.127306
2.42658 2.59534 2.60642 -1.845046 -0.962531 -1.599234
0.68259 1.08479 10.53611 -0.997408 -0.246503 0.876811
2.95372 4.67468 6.53526 -0.623284 -0.149314 0.645406
4.45656 2.86663 6.60515 0.917750 1.032511 -0.929990
2.33284 2.60876 5.21775 -0.495928 -0.528677 0.929359
0.63358 1.31431 7.91372 0.008313 -0.560167 0.242674
2.80671 4.66480 9.39717 0.121296 1.106896 -0.617270
4.66504 3.10146 9.34981 -0.200284 -0.574314 -0.566682
2.46591 2.60822 7.94820 0.165485 0.551821 -0.184498
0.98195 5.32027 5.24589 -0.979839 -1.418571 -1.829544
2.77741 0.39721 1.07883 -0.398463 1.078718 0.423864
4.89914 7.57139 1.13720 0.802383 -0.323327 -0.068888
2.74264 6.92527 10.60711 0.440699 -0.576235 0.115185
1.07886 5.63677 2.54319 -0.660980 -0.168639 1.264782
2.78919 0.46617 3.79450 1.800834 -1.590713 1.370606
5.34597 7.87434 3.79868 -1.644999 0.982842 -0.501368
2.98809 7.05168 2.65870 -0.414746 -0.882076 -0.167768
0.70760 5.53501 10.64330 1.934153 0.664063 -0.207325
2.62445 0.33633 6.62411 1.464884 1.119309 -1.064273
5.00441 7.61689 6.39713 -0.749539 -0.416446 1.646008
2.81154 6.85291 5.27195 -0.652618 -0.096574 0.221830
1.01586 5.54060 7.87280 0.171858 -0.664802 0.945551
2.68543 0.29490 9.21303 -0.842217 0.341017 -1.297448
5.07735 7.58361 9.13192 -0.392068 0.371656 -0.206351
2.80747 6.99275 7.95199 -0.003726 -0.657052 -0.719218
5.12658 0.88314 5.20292 1.019751 0.611864 -0.070456
7.51518 4.68823 1.03176 -0.217191 0.644208 1.259250
9.27901 3.34928 1.34204 0.330884 -0.537837 -0.756594
6.77446 2.46207 10.64829 -0.279692 0.331695 1.652375
5.49287 1.11415 2.48748 -0.344694 -0.481685 -0.235544
7.78306 4.99464 3.91760 0.504327 0.037796 -1.770259
9.23730 3.23121 3.97250 -0.741477 0.056805 -0.731358
6.81141 2.95492 2.66412 0.793759 0.819515 -0.749033
5.02820 0.76448 10.24026 0.271550 -0.100660 1.036906
7.61845 4.87428 6.44474 -0.389889 0.419918 -0.542229
9.27411 3.49394 6.68033 0.759424 -1.017732 -0.726678
6.63358 2.70008 5.23796 0.265934 -0.539191 0.468118
5.35381 1.01112 7.88201 0.396985 0.113256 0.084810
7.72489 5.01614 9.15888 -0.401110 0.217903 0.023780
9.32362 3.47638 9.24356 -0.361592 -0.065623 0.872762
6.93352 2.78759 7.86534 -1.357136 -0.652181 0.868298
5.09151 4.97800 5.21135 1.943955 1.988423 1.053526
7.69718 8.68773 0.65840 3.089547 -1.168956 1.237175
0.92112 7.79902 1.31085 -0.276234 0.120535 -0.647016
6.82013 6.84184 10.55408 0.657490 -0.927702 -0.902400
6.11740 6.03992 2.55972 0.007468 -0.901324 0.169402
7.51882 0.75250 3.92336 1.070683 -0.417293 3.037517
1.01271 7.82277 4.00021 -0.355865 0.179000 0.616575
7.97163 7.64842 2.85482 0.624054 0.550662 -1.366165
5.00565 5.01075 0.14392 1.088149 0.905576 -0.425188
7.43193 0.67017 6.58482 0.424806 -0.506531 -1.269023
9.34536 7.43161 6.19092 -0.705853 0.216134 0.508222
6.95212 6.95488 5.27513 1.310668 -0.109032 -0.679896
5.94650 5.82343 7.69518 -0.291496 -0.222591 1.453390
7.58118 0.74707 9.22081 -0.436487 0.150589 -0.101428
0.78576 7.69777 9.41215 -0.351580 -0.562997 0.881714
7.63860 7.51452 8.06392 0.205338 -0.138246 0.431029
6.95780 8.96474 10.86183 -1.749277 0.037065 -0.707272
1.05039 4.52417 8.01841 0.442811 1.228042 -0.127692
7.91896 0.87137 1.77447 -0.119891 0.913170 -0.603926
1.25550 8.34880 7.49895 -1.683298 0.498059 -0.029734
4.77998 4.63842 2.47289 1.482536 1.288292 0.078271
4.53689 4.93670 8.02801 0.233557 0.260951 0.049582
7.65424 8.03017 1.46867 -0.272065 0.571258 -0.079406
8.52527 6.97244 6.52548 0.145419 0.292559 -0.450146
-----------------------------------------------------------------------------------
total drift: -0.006157 -0.003099 0.025768
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.1978410672 eV
energy without entropy= -741.2233288724 energy(sigma->0) = -741.20633700
d Force = 0.1276568E+01[-0.102E+02, 0.128E+02] d Energy = 0.1060600E+01 0.216E+00
d Force = 0.1159170E+02[-0.594E+02, 0.826E+02] d Ewald = 0.7672094E+01 0.392E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 610372 2
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 4066 -------------------------------------------
RANDOM_SEED = 569612804 611014 2
--------------------------------------- Ionic step 4067 -------------------------------------------
RANDOM_SEED = 569612804 611656 2
--------------------------------------- Ionic step 4068 -------------------------------------------
RANDOM_SEED = 569612804 612298 2
--------------------------------------- Ionic step 4069 -------------------------------------------
RANDOM_SEED = 569612804 612940 2
--------------------------------------- Ionic step 4070 -------------------------------------------
RANDOM_SEED = 569612804 613582 2
--------------------------------------- Ionic step 4071 -------------------------------------------
RANDOM_SEED = 569612804 614224 2
--------------------------------------- Ionic step 4072 -------------------------------------------
RANDOM_SEED = 569612804 614866 2
--------------------------------------- Ionic step 4073 -------------------------------------------
RANDOM_SEED = 569612804 615508 2
--------------------------------------- Ionic step 4074 -------------------------------------------
RANDOM_SEED = 569612804 616150 2
--------------------------------------- Ionic step 4075 -------------------------------------------
--------------------------------------------
Iteration 4075( 1) number of electron 519.9999639 magnetization
--------------------------------------------
Iteration 4075( 2) number of electron 519.9999639 magnetization
--------------------------------------------
Iteration 4075( 3) number of electron 519.9999639 magnetization
--------------------------------------------
Iteration 4075( 4) number of electron 520.0000111 magnetization
--------------------------------------------
Iteration 4075( 5) number of electron 520.0000110 magnetization
--------------------------------------------
Iteration 4075( 6) number of electron 520.0000109 magnetization
--------------------------------------------
Iteration 4075( 7) number of electron 520.0000110 magnetization
--------------------------------------------
Iteration 4075( 8) number of electron 520.0000110 magnetization
--------------------------------------------
Iteration 4075( 9) number of electron 520.0000110 magnetization
--------------------------------------------
Iteration 4075( 10) number of electron 520.0000110 magnetization
--------------------------------------------
Iteration 4075( 11) number of electron 520.0000110 magnetization
--------------------------------------------
Iteration 4075( 12) number of electron 520.0000110 magnetization
--------------------------------------------
Iteration 4075( 13) number of electron 520.0000110 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -14.0422050 -11.8809280 -12.7910540 8.4358403 -6.2587806 -3.4161757
in kB -26.0892542 -22.0737805 -23.7647193 15.6730929 -11.6282961 -6.3469716
external PRESSURE = -23.9759180 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.85 kB
total pressure = -17.13 kB
Total+kin. -19.316 -15.633 -16.444 16.367 -12.277 -7.396
energy-cutoff : 400.00
volume of cell : 862.35
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78305 3.94401 10.55035 0.058663 0.432127 2.247572
1.60300 1.79799 1.21337 -1.228863 -0.918159 -1.357805
3.62095 3.84860 2.59403 -0.442540 -0.989394 -0.385844
1.49539 1.87529 3.93470 -0.078318 -2.054687 -1.116606
3.80341 3.94483 5.24079 1.230042 -0.376829 0.294052
1.46927 1.90861 6.60205 0.124938 -0.735356 0.447789
3.74932 3.82869 8.01972 -0.066582 -0.481076 -2.573019
1.52866 1.88790 9.19002 0.066140 -0.096737 0.406418
4.57814 8.68014 10.46802 -1.677661 -0.646844 0.077378
1.83595 6.14678 1.16141 0.635554 -0.684032 1.501563
4.11308 8.24468 2.49756 -0.397456 -0.050300 -0.169774
1.92426 6.21064 3.87488 -0.026528 -0.331231 -0.953924
4.59502 8.72957 5.24552 1.009919 0.392025 0.118795
2.06486 6.17302 6.43688 -1.483226 -0.086046 0.970434
4.05809 8.19611 7.81874 -0.536180 -0.045979 0.827672
1.80528 6.24725 9.32992 0.990021 0.506895 0.081693
8.66660 4.44701 10.61457 1.487382 -0.064994 -0.570501
5.86739 2.24491 1.37521 -0.412494 -0.403900 0.351291
8.18339 3.97860 2.56466 0.176669 -0.053220 -0.238720
5.98569 1.83690 3.93727 0.010618 0.522752 0.315370
8.74481 4.41684 5.18860 -0.978414 0.475973 0.694749
5.96750 1.84453 6.51933 -0.628932 -0.813111 1.038977
8.08657 3.89826 7.89736 0.274758 0.586849 0.212011
5.93550 1.82015 9.17387 1.141480 -0.763038 2.375723
9.33313 8.91455 10.75604 0.531195 0.836587 -1.984199
5.93143 5.89795 0.94896 1.389632 1.994563 0.102703
9.32940 8.80006 2.75661 -0.609996 1.596758 0.220148
6.78404 6.92560 3.63712 0.084483 -0.254980 -0.430135
9.24252 8.98946 5.34793 -0.006619 -0.382111 1.329529
6.04190 5.97109 6.15119 0.472325 0.109613 1.485878
8.88577 8.68932 8.09248 -1.831518 0.035648 1.087165
6.64056 6.62064 8.90780 -0.815511 -1.135093 1.124469
0.67299 0.94915 5.26808 0.528744 1.036536 0.517979
2.78661 4.55928 1.21473 -0.487229 1.304257 -0.646738
4.35572 2.87030 1.18082 0.513476 0.333688 0.342458
2.48003 2.64409 10.55542 -1.461016 -1.608735 -0.885272
0.79277 0.94399 2.54986 0.154604 -0.018721 0.462042
2.86068 4.68853 3.94560 1.789551 -1.045081 -0.740926
4.47507 2.90636 3.92378 -0.454523 0.949425 -0.014768
2.35043 2.47540 2.54532 1.178451 2.483023 1.500057
0.68668 1.09136 10.57473 -0.063802 -0.571640 0.042809
2.90774 4.73667 6.52608 0.352096 -0.743520 0.231968
4.57015 3.01547 6.55439 -0.468756 -0.322043 0.841493
2.32780 2.56442 5.27758 -0.031538 0.268032 -0.869972
0.61869 1.30260 7.90951 0.917056 0.222803 -0.362713
2.77218 4.66704 9.30947 0.610466 0.141187 0.540887
4.71116 3.02770 9.26154 -1.938272 0.830649 0.387540
2.43563 2.72059 7.86371 -0.093099 -0.992920 0.748431
1.04280 5.20709 5.12434 -1.353702 1.823893 0.375524
2.83170 0.42853 1.07093 -0.351739 -0.500773 1.025299
4.90120 7.48352 1.07495 -0.100231 0.974220 0.078902
2.74416 6.85834 10.53727 1.256257 0.193226 0.963382
1.03436 5.52381 2.56361 0.022382 1.552325 -0.125646
2.85895 0.38763 3.86580 -1.756412 0.956187 -0.691700
5.24236 7.85081 3.74686 1.543324 -1.007771 0.623899
2.94346 7.04257 2.59730 -0.782468 -0.933250 -0.337638
0.83460 5.52609 10.67219 -1.572238 -1.794130 -0.855677
2.74344 0.39265 6.56232 0.837279 0.336601 -1.445767
5.04551 7.56156 6.42828 -0.947222 0.488299 0.034764
2.75783 6.92470 5.16686 0.873447 -0.230231 0.884604
1.03253 5.66819 7.89466 -0.289420 -3.637651 -0.665586
2.63949 0.38070 9.08904 1.073275 -0.682546 0.762392
5.08409 7.67038 9.07429 -0.250132 -0.239896 0.108618
2.76772 7.04474 7.83428 1.086693 0.175058 -0.052897
5.18269 0.81757 5.20434 -0.566311 -0.029140 0.038396
7.48112 4.71710 1.11631 0.889259 0.897199 -0.157234
9.24051 3.27562 1.18992 -0.460431 0.919380 1.658324
6.71495 2.49658 10.70197 -0.076623 -0.174342 -1.199642
5.42949 1.06892 2.48270 0.924443 0.291142 0.026155
7.72073 4.94536 3.89229 1.045515 0.792514 0.021272
9.15139 3.25396 3.96856 1.256129 -0.989335 -0.566180
6.77752 3.03625 2.59884 -0.546183 -1.858264 0.517139
4.99641 0.78361 10.34528 1.840970 0.298594 0.053966
7.65507 4.99631 6.49160 0.819023 -1.569518 -0.156956
9.31277 3.46972 6.65839 -0.994047 0.048688 -0.565575
6.65190 2.68990 5.26759 0.304733 -0.075052 -0.611061
5.41068 0.89598 7.88810 -0.339815 1.646227 -1.407929
7.71590 5.01005 9.25046 -0.143732 -0.493557 -1.487297
9.35752 3.49433 9.24480 -1.049125 0.298153 0.966709
6.88852 2.72874 7.92758 0.207966 0.993395 -0.254581
5.05808 5.09167 5.28493 0.220945 0.382835 -0.828270
7.75858 8.61804 0.68349 -1.609479 0.718409 -1.497423
0.86791 7.72212 1.20445 0.784924 0.464206 2.199052
6.83630 6.80153 10.53319 0.198661 -0.363402 -1.098784
6.13109 6.00262 2.51625 -0.411673 -0.017203 0.419797
7.53341 0.78424 4.03945 -0.179170 -0.614918 -1.086840
1.07989 7.90200 4.02542 -1.760660 -0.572064 -1.892360
7.98349 7.63294 2.79255 -0.125835 0.424383 0.907645
5.01850 4.97606 0.13795 -2.260817 -1.935808 -2.329852
7.44682 0.60373 6.52817 0.251459 0.179663 0.336509
9.37909 7.45375 6.27256 1.731052 0.659471 -1.560106
7.08137 6.89879 5.24193 -0.745034 0.674897 -0.860934
5.87180 5.71335 7.75288 1.567419 1.510899 0.849522
7.62320 0.77586 9.30113 -0.535068 -0.553359 -1.044430
9.74537 7.76540 9.59518 -0.945248 0.933079 -0.601088
7.58368 7.54229 8.04139 2.009221 1.058585 -0.140645
6.81972 8.88627 0.22789 0.715406 0.112202 0.274167
1.25826 4.63521 7.90538 -0.735391 1.850164 0.106773
7.94452 1.05056 1.78627 0.053801 -1.117880 0.148564
1.17431 8.31839 7.61453 0.441785 0.344087 -0.292283
4.59880 4.82541 2.45325 1.012428 0.387120 0.336594
4.49069 4.98224 8.08014 0.123629 0.136831 0.004174
7.70157 8.20749 1.60025 -0.740816 -0.871100 0.461763
8.55260 7.01457 6.49056 -0.967293 -0.665946 0.009651
-----------------------------------------------------------------------------------
total drift: 0.004301 -0.015598 0.005299
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.1713542653 eV
energy without entropy= -741.1829823814 energy(sigma->0) = -741.17523030
d Force =-0.1105964E+00[-0.106E+02, 0.104E+02] d Energy =-0.2648680E-01-0.841E-01
d Force = 0.5473228E+02[-0.310E+02, 0.140E+03] d Ewald = 0.5613950E+02-0.141E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 616792 2
maximum distance moved by ions : 0.89E-02
--------------------------------------- Ionic step 4076 -------------------------------------------
RANDOM_SEED = 569612804 617434 2
--------------------------------------- Ionic step 4077 -------------------------------------------
RANDOM_SEED = 569612804 618076 2
--------------------------------------- Ionic step 4078 -------------------------------------------
RANDOM_SEED = 569612804 618718 2
--------------------------------------- Ionic step 4079 -------------------------------------------
RANDOM_SEED = 569612804 619360 2
--------------------------------------- Ionic step 4080 -------------------------------------------
RANDOM_SEED = 569612804 620002 2
--------------------------------------- Ionic step 4081 -------------------------------------------
RANDOM_SEED = 569612804 620644 2
--------------------------------------- Ionic step 4082 -------------------------------------------
RANDOM_SEED = 569612804 621286 2
--------------------------------------- Ionic step 4083 -------------------------------------------
RANDOM_SEED = 569612804 621928 2
--------------------------------------- Ionic step 4084 -------------------------------------------
RANDOM_SEED = 569612804 622570 2
--------------------------------------- Ionic step 4085 -------------------------------------------
RANDOM_SEED = 569612804 623212 2
--------------------------------------- Ionic step 4086 -------------------------------------------
RANDOM_SEED = 569612804 623854 2
--------------------------------------- Ionic step 4087 -------------------------------------------
RANDOM_SEED = 569612804 624496 2
--------------------------------------- Ionic step 4088 -------------------------------------------
RANDOM_SEED = 569612804 625138 2
--------------------------------------- Ionic step 4089 -------------------------------------------
RANDOM_SEED = 569612804 625780 2
--------------------------------------- Ionic step 4090 -------------------------------------------
RANDOM_SEED = 569612804 626422 2
--------------------------------------- Ionic step 4091 -------------------------------------------
RANDOM_SEED = 569612804 627064 2
--------------------------------------- Ionic step 4092 -------------------------------------------
RANDOM_SEED = 569612804 627706 2
--------------------------------------- Ionic step 4093 -------------------------------------------
RANDOM_SEED = 569612804 628348 2
--------------------------------------- Ionic step 4094 -------------------------------------------
RANDOM_SEED = 569612804 628990 2
--------------------------------------- Ionic step 4095 -------------------------------------------
RANDOM_SEED = 569612804 629632 2
--------------------------------------- Ionic step 4096 -------------------------------------------
RANDOM_SEED = 569612804 630274 2
--------------------------------------- Ionic step 4097 -------------------------------------------
RANDOM_SEED = 569612804 630916 2
--------------------------------------- Ionic step 4098 -------------------------------------------
RANDOM_SEED = 569612804 631558 2
--------------------------------------- Ionic step 4099 -------------------------------------------
RANDOM_SEED = 569612804 632200 2
--------------------------------------- Ionic step 4100 -------------------------------------------
RANDOM_SEED = 569612804 632842 2
--------------------------------------- Ionic step 4101 -------------------------------------------
RANDOM_SEED = 569612804 633484 2
--------------------------------------- Ionic step 4102 -------------------------------------------
--------------------------------------------
Iteration 4102( 1) number of electron 520.0000110 magnetization
--------------------------------------------
Iteration 4102( 2) number of electron 520.0000110 magnetization
--------------------------------------------
Iteration 4102( 3) number of electron 520.0000110 magnetization
--------------------------------------------
Iteration 4102( 4) number of electron 519.9999944 magnetization
--------------------------------------------
Iteration 4102( 5) number of electron 519.9999942 magnetization
--------------------------------------------
Iteration 4102( 6) number of electron 519.9999941 magnetization
--------------------------------------------
Iteration 4102( 7) number of electron 519.9999941 magnetization
--------------------------------------------
Iteration 4102( 8) number of electron 519.9999941 magnetization
--------------------------------------------
Iteration 4102( 9) number of electron 519.9999941 magnetization
--------------------------------------------
Iteration 4102( 10) number of electron 519.9999941 magnetization
--------------------------------------------
Iteration 4102( 11) number of electron 519.9999941 magnetization
--------------------------------------------
Iteration 4102( 12) number of electron 519.9999941 magnetization
--------------------------------------------
Iteration 4102( 13) number of electron 519.9999941 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -6.9005559 4.9808603 -6.0665587 7.9222899 4.4657313 -6.3170226
in kB -12.8729417 9.2917621 -11.3171253 14.7789796 8.3307924 -11.7843642
external PRESSURE = -4.9661016 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.63 kB
total pressure = 1.67 kB
Total+kin. -6.965 15.064 -3.100 15.516 9.570 -10.066
energy-cutoff : 400.00
volume of cell : 858.85
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79312 3.93108 10.61140 -0.420545 0.354497 0.584909
1.50484 1.80652 1.24282 -0.028807 0.105885 -1.242115
3.55406 3.89456 2.67802 1.191384 -0.273888 -1.703633
1.61595 1.80503 3.87018 -1.362284 -1.351539 1.878215
3.90382 3.96787 5.29526 0.693742 -0.909526 -1.033019
1.58719 1.90827 6.59144 0.088267 -0.331676 -0.003261
3.73180 3.86835 7.97589 1.729475 0.838367 -0.525143
1.50666 1.85793 9.20972 0.972324 1.439449 2.216471
4.47203 8.73943 10.49369 0.964192 -2.331925 0.131467
1.96443 6.25578 1.21103 -1.715441 -0.965960 2.442206
4.08036 8.24158 2.49994 0.324663 -0.630144 0.113090
1.89674 6.23091 3.89990 -0.517552 -0.215848 -2.367585
4.63575 8.66657 5.18538 1.663470 1.565233 0.171095
2.02017 6.06775 6.45102 -0.378561 0.217237 0.324836
4.03265 8.31444 7.85010 1.336139 -1.926372 -0.585323
1.93266 6.23151 9.33809 -0.063697 0.965211 0.764771
8.65855 4.57149 10.63482 1.379292 -0.213688 -1.099969
5.77640 2.20513 1.38331 2.081913 -1.573125 0.895036
8.27769 3.92266 2.56378 -0.707312 0.266246 -0.140992
5.98426 1.93747 3.98746 -1.322227 -1.066141 -0.699063
8.67012 4.38826 5.16334 0.700216 -0.944107 0.554920
6.00259 1.81710 6.63413 -0.432857 0.867650 -2.409620
8.06462 3.87918 7.89610 0.993507 1.025551 0.635914
5.89423 1.78012 9.25289 0.068937 0.825424 0.743028
9.31558 8.87115 10.67948 2.329660 -0.409480 -0.682420
5.80221 5.99504 0.90197 0.457504 0.155880 -1.111539
9.20625 8.93000 2.68709 0.186305 -1.918090 1.383099
6.72293 6.85558 3.55009 0.588161 0.654336 0.465171
9.31058 8.92963 5.33440 -0.053229 0.925855 -1.192945
6.10476 5.91779 6.17275 0.476714 1.576781 1.526066
8.79953 8.69019 8.04340 -0.757004 -1.398280 -1.114806
6.68058 6.55414 8.89856 0.443797 0.776225 1.932556
0.73289 0.96880 5.32131 -0.148814 -0.241280 -0.527441
2.72558 4.64607 1.22636 2.341319 -1.051056 -0.450791
4.35637 2.85628 1.17719 -1.819128 1.159190 0.169251
2.45538 2.51590 10.52936 -1.197758 0.296138 0.577985
0.78163 0.93453 2.55136 0.458405 1.041161 0.697623
3.01414 4.80705 3.94359 -1.252708 -0.620085 1.126463
4.49647 2.97634 4.00026 -0.112525 0.208797 -0.578646
2.33960 2.57988 2.60676 1.315540 0.749673 -1.432440
0.68508 1.02192 10.64723 -0.660353 -0.157738 -1.627788
2.82030 4.54514 6.45456 -0.891997 1.967867 0.888882
4.59017 3.08701 6.66478 0.599049 -0.751589 -0.837247
2.40855 2.55305 5.17585 -0.740056 0.004927 0.963203
0.74189 1.26117 7.94908 0.251117 1.028188 -1.730467
2.84042 4.70470 9.40040 -0.493824 0.737117 -0.657149
4.58443 3.06076 9.27027 0.266336 -0.396794 0.417846
2.53272 2.71640 7.94795 -3.009921 -1.793359 -0.128119
0.86925 5.33280 5.12927 0.978516 0.046700 0.320913
2.80152 0.46701 1.15936 0.204684 -0.936981 0.732455
4.90584 7.49732 1.06358 -0.615005 1.889499 -0.736162
2.79956 6.99579 10.62535 0.800049 -0.356893 -1.642590
1.06425 5.63123 2.50126 -0.296889 0.002964 1.316363
2.82973 0.35841 3.88096 -1.722095 0.644189 -0.848614
5.29626 7.88939 3.68023 -0.281841 -0.623640 1.312999
3.00268 6.94233 2.59382 0.583634 0.774184 -0.703225
0.88280 5.51108 10.66916 -0.202157 -0.006193 -1.138818
2.85361 0.52170 6.53739 -0.069138 -0.660526 0.426027
5.02199 7.57060 6.40725 -0.457943 0.359480 0.365506
2.79855 6.79715 5.21482 -0.181706 0.995838 0.228416
1.03712 5.56106 7.90949 0.666027 -0.466194 -0.683840
2.68825 0.38646 9.16653 -0.378271 0.127225 -0.328498
5.06647 7.60288 9.10462 -0.592826 0.988363 -0.311715
2.81384 7.07821 7.77160 -0.704017 -0.919346 0.800917
5.09448 0.93979 5.17510 0.218796 -1.024230 1.035125
7.62552 4.85226 1.20139 -0.351396 -0.958102 0.902913
9.23773 3.22285 1.29380 -0.215298 0.730385 0.524702
6.63423 2.45629 10.65484 0.136169 0.314568 1.169433
5.41637 1.03847 2.54578 0.377243 1.084000 -0.596940
7.85883 4.98535 3.83123 -1.363000 0.642554 -0.778251
9.30575 3.30111 3.90657 -0.611742 -1.006533 0.708808
6.73165 2.92929 2.67599 1.623051 0.749502 -0.749947
5.04018 0.71189 10.33237 0.340972 0.089114 0.590783
7.57929 4.88293 6.45204 0.877130 -0.264271 -0.449847
9.23654 3.35787 6.63794 -0.119262 0.804662 0.202951
6.66915 2.65766 5.31650 0.879933 0.563684 0.037168
5.29497 1.01096 7.87137 0.059156 -0.290985 0.713390
7.76550 5.10304 9.13636 0.082403 -0.752546 -0.388261
9.13983 3.43078 9.42790 1.069117 -0.905802 -1.121442
6.88455 2.79986 7.97679 -1.570116 -1.185383 -0.295137
5.14066 5.10040 5.25387 -0.487017 0.002764 -0.476556
7.77832 8.43684 0.54220 -0.513479 1.410215 -1.408443
0.94098 7.81553 1.29847 -0.904609 0.681734 -1.355655
6.94781 6.68611 10.54768 -1.463881 -0.306464 -1.494432
5.89638 6.03218 2.48728 0.755648 -1.645471 0.090438
7.60293 0.67893 4.03477 -0.656022 1.144542 0.091983
1.06185 7.79876 3.77155 -1.146623 0.900252 2.123664
7.79823 7.70718 2.74720 1.214247 0.082590 -0.685135
5.11935 4.99794 10.65741 -0.398674 0.501506 0.866827
7.39336 0.60130 6.50734 0.169165 0.243561 1.091744
9.38928 7.48846 6.15792 -0.736923 -1.758771 1.334595
7.01678 6.92232 5.15658 -0.165087 -0.620687 0.664216
5.90157 5.72561 7.79584 0.602835 0.234373 -1.676467
7.53565 0.78376 9.21040 -0.046643 -0.293506 1.233242
0.76090 7.53796 9.42518 -0.627420 1.168963 0.344226
7.66715 7.47203 7.97946 -0.137663 0.360880 0.674956
6.94880 8.77424 10.75656 0.254904 0.066195 0.778068
1.18482 4.57938 7.97252 -0.030990 0.150221 0.019893
7.76208 0.99781 1.68611 0.355133 -0.075189 0.315939
1.15001 8.48758 7.64913 -0.088638 -0.579884 -0.986815
4.72320 4.70429 2.58981 -0.054806 -0.460749 -0.720166
4.41821 5.12911 7.91467 -1.009473 -0.869543 0.262002
7.81770 7.92470 1.43154 -1.353900 -0.765457 1.031504
8.53197 6.88074 6.17690 1.491993 1.702130 -0.464733
-----------------------------------------------------------------------------------
total drift: 0.001083 0.004683 -0.006946
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.4907576777 eV
energy without entropy= -741.5023925403 energy(sigma->0) = -741.49463597
d Force = 0.2560468E+00[-0.101E+02, 0.106E+02] d Energy = 0.3194034E+00-0.634E-01
d Force =-0.6243389E+01[-0.798E+02, 0.673E+02] d Ewald = 0.3235648E+02-0.386E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 634126 2
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 4103 -------------------------------------------
RANDOM_SEED = 569612804 634768 2
--------------------------------------- Ionic step 4104 -------------------------------------------
RANDOM_SEED = 569612804 635410 2
--------------------------------------- Ionic step 4105 -------------------------------------------
RANDOM_SEED = 569612804 636052 2
--------------------------------------- Ionic step 4106 -------------------------------------------
RANDOM_SEED = 569612804 636694 2
--------------------------------------- Ionic step 4107 -------------------------------------------
RANDOM_SEED = 569612804 637336 2
--------------------------------------- Ionic step 4108 -------------------------------------------
RANDOM_SEED = 569612804 637978 2
--------------------------------------- Ionic step 4109 -------------------------------------------
RANDOM_SEED = 569612804 638620 2
--------------------------------------- Ionic step 4110 -------------------------------------------
RANDOM_SEED = 569612804 639262 2
--------------------------------------- Ionic step 4111 -------------------------------------------
RANDOM_SEED = 569612804 639904 2
--------------------------------------- Ionic step 4112 -------------------------------------------
--------------------------------------------
Iteration 4112( 1) number of electron 519.9999941 magnetization
--------------------------------------------
Iteration 4112( 2) number of electron 519.9999941 magnetization
--------------------------------------------
Iteration 4112( 3) number of electron 519.9999941 magnetization
--------------------------------------------
Iteration 4112( 4) number of electron 519.9999872 magnetization
--------------------------------------------
Iteration 4112( 5) number of electron 519.9999872 magnetization
--------------------------------------------
Iteration 4112( 6) number of electron 519.9999873 magnetization
--------------------------------------------
Iteration 4112( 7) number of electron 519.9999873 magnetization
--------------------------------------------
Iteration 4112( 8) number of electron 519.9999873 magnetization
--------------------------------------------
Iteration 4112( 9) number of electron 519.9999873 magnetization
--------------------------------------------
Iteration 4112( 10) number of electron 519.9999873 magnetization
--------------------------------------------
Iteration 4112( 11) number of electron 519.9999873 magnetization
--------------------------------------------
Iteration 4112( 12) number of electron 519.9999873 magnetization
--------------------------------------------
Iteration 4112( 13) number of electron 519.9999873 magnetization
--------------------------------------------
Iteration 4112( 14) number of electron 519.9999873 magnetization
--------------------------------------------
Iteration 4112( 15) number of electron 519.9999873 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 2.2734107 13.5830200 6.1272397 13.0895392 2.1592243 -4.9373528
in kB 4.2480125 25.3807369 11.4491371 24.4586367 4.0346480 -9.2257577
external PRESSURE = 13.6926288 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.35 kB
total pressure = 20.04 kB
Total+kin. 10.375 31.087 18.657 24.661 4.755 -9.334
energy-cutoff : 400.00
volume of cell : 857.44
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.73934 3.98401 10.66823 0.750620 0.531714 -1.002288
1.44876 1.74345 1.16453 1.396278 -0.182774 1.032212
3.52908 3.87981 2.61468 1.594176 0.232949 -0.070263
1.58771 1.72635 3.88278 0.407815 1.171650 -0.592043
3.89078 3.89430 5.24921 -0.406940 1.962186 1.049620
1.64725 1.90634 6.55200 -0.739620 -0.807627 1.178306
3.76583 3.76256 8.03593 -0.589931 1.506754 -1.608553
1.46764 1.84980 9.19830 -0.093477 -0.617520 -1.750521
4.58422 8.63728 10.41475 -1.849694 0.375337 -0.830613
1.89585 6.19648 1.19226 0.004681 1.178145 0.347088
4.08399 8.24437 2.41857 0.016636 0.217282 0.808458
1.86062 6.18229 3.83885 1.216023 0.699534 1.917033
4.76236 8.70349 5.14062 -2.439194 0.240816 0.240145
1.95935 6.03889 6.40696 0.115781 0.575025 0.619093
4.09837 8.26378 7.83304 -1.888483 0.106757 -1.502655
1.98426 6.37836 9.31045 -0.279160 -0.724223 -1.519120
8.76688 4.51179 10.62424 -0.578906 -0.102184 -0.784747
5.81150 2.14717 1.49082 0.534066 2.892154 -3.118671
8.22363 3.86456 2.53563 -0.173518 2.231117 1.889173
5.99950 1.97922 4.04172 0.556129 -0.037179 -0.483717
8.64976 4.34281 5.18402 0.456582 0.883966 -0.830813
5.99098 1.78085 6.61326 0.777555 1.714329 -0.215243
8.12634 3.88552 7.87474 -1.300101 -0.528174 -0.340909
5.85771 1.85819 9.29315 1.465182 -0.445457 0.411541
9.30706 8.88260 10.63759 -0.737411 -1.492305 -0.149052
5.84634 6.03870 0.91085 -1.120024 -1.496427 0.632647
9.23531 8.82821 2.69878 -0.615822 -0.402727 0.027516
6.72087 6.78624 3.59724 1.151394 -1.192223 -1.608366
9.32807 8.97824 5.23730 -1.174400 -1.377455 2.263355
6.04161 5.99552 6.19591 -0.342546 -0.977976 -0.881890
8.67934 8.61668 8.01199 0.358731 0.864615 -0.235093
6.66679 6.53264 8.99888 -0.877149 -1.349041 -4.687004
0.72311 0.98441 5.22034 0.459620 0.192167 0.681411
2.81164 4.69951 1.22492 -0.719897 -0.428588 -0.096455
4.32720 2.87472 1.17988 0.808246 -0.743913 0.503403
2.32468 2.45548 10.53014 0.203035 1.622731 0.327860
0.76715 0.96802 2.57101 0.027658 -0.119902 -0.336462
2.89383 4.73526 3.97227 0.566558 -0.909434 -0.927691
4.53347 2.98784 3.94494 0.099913 -0.397098 0.224908
2.42606 2.57749 2.52639 -1.860864 -1.066317 0.845635
0.62385 0.94854 10.54584 0.983264 2.153659 0.462240
2.81926 4.62298 6.54071 1.670165 -1.060361 -0.869054
4.59295 3.00161 6.58235 -0.684973 0.091665 0.615773
2.36370 2.57361 5.16949 0.601346 0.152473 0.231758
0.75312 1.25337 7.79142 0.075053 0.232415 0.782274
2.79453 4.71210 9.41238 0.609498 -0.588927 -0.058319
4.61932 3.08878 9.36670 -0.562124 -0.812693 -0.073599
2.40925 2.70337 7.98572 1.354477 0.171796 -0.871925
0.89349 5.32196 5.19923 -0.236840 -0.148110 -1.804652
2.78933 0.43223 1.14651 -0.151410 -0.242598 0.027297
4.90534 7.55023 1.00181 1.692725 -0.612958 0.761960
2.89493 6.97380 10.53597 -0.158849 -0.180669 1.672857
1.01218 5.62682 2.55861 0.170254 -0.099105 -1.241004
2.82667 0.38138 3.82342 0.268623 -0.108292 0.394250
5.31927 7.83654 3.65532 -0.760802 0.395606 0.857281
3.03406 6.99727 2.50057 -1.538359 -1.305236 0.426783
0.91967 5.54073 10.57840 -0.776911 -0.717415 0.776548
2.80522 0.49483 6.51280 0.563909 -0.070578 0.010187
4.97654 7.65046 6.47258 1.432158 -1.261312 -1.409058
2.71985 6.88040 5.20323 -0.265735 -0.158546 -0.214383
1.07890 5.60825 7.86183 -0.824181 -0.928236 1.067242
2.74095 0.39451 9.12930 -0.293354 -0.088239 0.451547
5.08346 7.63038 9.01460 1.419069 -0.720195 1.838155
2.86054 6.98525 7.87771 0.120609 1.022814 -0.571300
5.13899 0.91868 5.26039 1.189037 0.303888 -0.580232
7.65675 4.81760 1.21663 1.048202 -0.605269 -1.817986
9.27124 3.21267 1.36646 0.056427 0.437833 -1.727448
6.70820 2.45129 10.77569 -0.761848 -0.309043 0.413274
5.53044 1.09461 2.62314 -1.300695 -1.703703 0.772453
7.74981 5.05902 3.76638 1.729046 -1.653319 1.079824
9.22414 3.21991 3.97055 -0.806072 0.595731 -0.656687
6.84490 2.93691 2.67679 -0.849343 -0.697426 -0.174178
5.03255 0.75769 10.32796 0.477169 0.475087 1.096487
7.64685 4.93449 6.40561 -0.966330 -0.176806 0.998892
9.26838 3.47188 6.60818 0.316694 -1.317623 0.377616
6.70388 2.76965 5.35291 -0.224245 -1.284120 -0.408314
5.31307 1.00536 7.89092 -0.669430 -0.238674 0.860533
7.79633 5.00812 9.16482 -0.409539 0.353972 0.127449
9.22969 3.36732 9.20856 0.390835 0.243544 2.362073
6.82344 2.74266 8.01323 0.941849 1.503502 -0.712897
5.06832 5.17573 5.18926 0.055658 -0.106478 0.872183
7.76535 8.45560 0.56372 0.398132 -0.436891 0.716325
0.89220 7.75849 1.25599 0.355172 0.229764 -0.283108
6.88808 6.68319 10.50857 0.398094 0.589141 1.819433
6.00491 5.89299 2.49293 -0.810608 0.501867 -1.131298
7.54127 0.73140 4.06128 -0.337582 0.345847 -0.478947
1.02292 7.82845 3.83517 -0.547170 -0.013579 0.565538
7.84591 7.60607 2.75217 0.278686 0.838163 -0.522977
5.00321 4.96517 0.06791 0.351945 0.829582 -0.063683
7.39228 0.61623 6.55495 -0.069311 0.316179 -0.376072
9.33661 7.49359 6.20547 -0.177095 0.771456 -0.503567
6.95682 6.87309 5.15627 0.415428 1.429864 1.783919
5.96486 5.71428 7.73375 0.091337 0.553626 2.423866
7.51885 0.72832 9.26099 -0.480462 0.421913 0.519942
0.78020 7.60961 9.47941 0.214112 -1.395515 -0.654195
7.61452 7.41996 8.04598 -0.246756 0.048366 0.162171
7.05742 9.02149 0.22869 -1.588019 0.079790 -0.559377
1.17857 4.62199 8.03691 0.215478 0.787176 -0.285515
7.77519 0.87126 1.74033 0.344984 0.468215 0.372695
1.01520 8.43037 7.71074 0.894644 -0.308942 -0.814522
4.71737 4.66596 2.42104 -0.594305 -0.302824 0.504763
4.41741 5.00185 8.04273 0.169320 -0.236207 -0.140555
7.64937 7.99443 1.63054 -0.302600 -0.361802 -0.155105
8.42721 7.06274 6.25455 0.913041 0.116056 -0.501093
-----------------------------------------------------------------------------------
total drift: -0.008967 0.009978 -0.028224
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.7431805541 eV
energy without entropy= -741.7691722129 energy(sigma->0) = -741.75184444
d Force = 0.2869848E+00[-0.105E+02, 0.110E+02] d Energy = 0.2524229E+00 0.346E-01
d Force =-0.4321957E+02[-0.120E+03, 0.333E+02] d Ewald =-0.2652551E+02-0.167E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 640546 2
maximum distance moved by ions : 0.79E-02
--------------------------------------- Ionic step 4113 -------------------------------------------
RANDOM_SEED = 569612804 641188 2
--------------------------------------- Ionic step 4114 -------------------------------------------
RANDOM_SEED = 569612804 641830 2
--------------------------------------- Ionic step 4115 -------------------------------------------
RANDOM_SEED = 569612804 642472 2
--------------------------------------- Ionic step 4116 -------------------------------------------
RANDOM_SEED = 569612804 643114 2
--------------------------------------- Ionic step 4117 -------------------------------------------
RANDOM_SEED = 569612804 643756 2
--------------------------------------- Ionic step 4118 -------------------------------------------
RANDOM_SEED = 569612804 644398 2
--------------------------------------- Ionic step 4119 -------------------------------------------
RANDOM_SEED = 569612804 645040 2
--------------------------------------- Ionic step 4120 -------------------------------------------
RANDOM_SEED = 569612804 645682 2
--------------------------------------- Ionic step 4121 -------------------------------------------
RANDOM_SEED = 569612804 646324 2
--------------------------------------- Ionic step 4122 -------------------------------------------
--------------------------------------------
Iteration 4122( 1) number of electron 519.9999873 magnetization
--------------------------------------------
Iteration 4122( 2) number of electron 519.9999873 magnetization
--------------------------------------------
Iteration 4122( 3) number of electron 519.9999873 magnetization
--------------------------------------------
Iteration 4122( 4) number of electron 520.0000244 magnetization
--------------------------------------------
Iteration 4122( 5) number of electron 520.0000245 magnetization
--------------------------------------------
Iteration 4122( 6) number of electron 520.0000244 magnetization
--------------------------------------------
Iteration 4122( 7) number of electron 520.0000243 magnetization
--------------------------------------------
Iteration 4122( 8) number of electron 520.0000244 magnetization
--------------------------------------------
Iteration 4122( 9) number of electron 520.0000244 magnetization
--------------------------------------------
Iteration 4122( 10) number of electron 520.0000244 magnetization
--------------------------------------------
Iteration 4122( 11) number of electron 520.0000244 magnetization
--------------------------------------------
Iteration 4122( 12) number of electron 520.0000244 magnetization
--------------------------------------------
Iteration 4122( 13) number of electron 520.0000244 magnetization
--------------------------------------------
Iteration 4122( 14) number of electron 520.0000244 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -6.7257422 -1.7761859 -10.6093615 6.2356820 6.5462991 -2.5025476
in kB -12.5617073 -3.3173927 -19.8151654 11.6464191 12.2265604 -4.6740226
external PRESSURE = -11.8980885 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.25 kB
total pressure = -5.65 kB
Total+kin. -6.424 3.066 -13.578 11.576 12.691 -4.985
energy-cutoff : 400.00
volume of cell : 857.83
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.75350 4.02603 10.65173 1.516066 -0.563908 -0.083523
1.51917 1.74991 1.19721 0.226566 0.811623 -1.111611
3.58322 3.82824 2.59547 1.586838 -0.063308 -1.121340
1.56436 1.80292 3.83874 -0.088209 -0.400237 1.566421
3.83277 3.98297 5.21482 1.000670 -1.293916 0.357772
1.58048 1.87217 6.59260 0.320559 0.287650 -0.509091
3.80121 3.73362 8.00271 0.347814 1.057877 -0.624506
1.41819 1.86912 9.22023 1.892406 0.628124 0.615616
4.47830 8.58421 10.39697 2.204230 -0.553519 0.454432
1.84484 6.22833 1.22049 1.028459 -0.585364 0.512746
4.12981 8.23429 2.39297 -0.374020 -1.372575 2.661200
1.84119 6.14246 3.91024 0.421288 0.941060 -2.765611
4.62760 8.67445 5.18329 0.758204 1.458112 -1.356575
2.00912 6.02422 6.47929 -0.977502 0.926287 -0.304642
4.09615 8.17797 7.71317 1.752788 0.547310 2.638279
2.03133 6.41495 9.31718 -0.284213 -2.102370 0.047769
8.83958 4.49676 10.61542 -1.707029 -1.988758 -0.544303
5.92248 2.23001 1.48169 -1.182762 -1.389494 -2.336957
8.18696 3.94489 2.51856 1.156614 0.344179 -0.142568
6.01986 1.90105 4.00780 -0.029323 -0.463196 -1.061864
8.65589 4.33718 5.16313 0.323503 -0.185097 0.671947
6.00770 1.82736 6.56295 -0.875490 0.253416 1.586023
8.11430 3.88002 7.90736 -0.713568 -0.327588 -0.538165
5.89376 1.81403 9.33122 -0.320807 -0.796933 -0.118538
9.27447 8.84020 10.66057 0.485061 1.246382 -0.667420
5.88597 5.96727 0.94539 1.554870 1.249995 -0.908273
9.21425 8.77508 2.68223 0.111100 -0.159452 0.798001
6.77467 6.73374 3.57509 0.963597 1.373444 3.347149
9.28530 9.01140 5.26472 -0.905660 0.248806 0.440467
6.06100 5.93034 6.17588 0.287597 0.571426 -1.495277
8.77166 8.64296 8.02156 -1.962337 -0.207472 -0.029094
6.66547 6.47013 8.89589 0.160338 1.095492 1.955226
0.71770 1.05772 5.28384 -0.657458 -1.115249 0.067852
2.80321 4.64419 1.21770 -0.575229 -0.178199 -0.411254
4.43329 2.84556 1.17766 -1.598046 1.150154 0.633341
2.32922 2.54790 10.52632 0.605864 -0.073382 0.473898
0.82892 0.97206 2.50979 -1.235817 -1.223795 1.480978
2.84545 4.60520 3.91358 0.121391 1.092923 0.054394
4.56592 3.00416 3.88859 -0.201186 -0.371318 0.897216
2.33564 2.53961 2.53414 1.376930 1.677689 -0.190743
0.62394 1.05558 10.56852 -0.540915 -1.022037 0.135564
2.93863 4.66711 6.52650 -1.187440 0.486269 -0.523531
4.57854 3.05471 6.60132 0.712610 -0.742862 -1.119147
2.37633 2.57990 5.20184 -0.078729 -0.054180 -0.136050
0.75027 1.21539 7.91302 -0.571806 -0.071692 -1.178551
2.88447 4.70826 9.33997 -0.973556 1.014423 0.719459
4.57942 3.01591 9.37930 -0.217681 -0.041256 -0.436279
2.43995 2.72151 7.83754 -0.321110 -0.882808 1.565208
0.89630 5.31394 4.99563 -1.053585 -1.249441 3.016022
2.85314 0.42269 1.20939 -0.999623 0.348735 -1.845015
5.02794 7.53318 1.06216 -0.402637 0.096983 0.830238
2.93241 6.95280 10.64650 -0.710801 -0.117922 -1.206273
0.94374 5.61492 2.48764 0.527239 0.301825 0.980472
2.79721 0.40839 3.86362 -0.440568 0.016532 0.185218
5.25582 7.87651 3.75115 0.384769 -1.743303 -1.148107
2.91881 6.93544 2.50717 0.771184 0.721914 0.655588
0.89432 5.49078 10.65059 1.744644 2.204286 -0.663842
2.79399 0.44514 6.52270 0.516329 -0.583629 -0.252907
5.05080 7.54827 6.42589 -1.373387 0.922806 -0.328117
2.66779 6.86051 5.22391 0.951720 -0.059733 0.157065
0.99452 5.54694 7.93603 1.367756 -0.704929 -1.443327
2.75604 0.30440 9.10954 -0.798954 0.351848 0.193737
5.20230 7.54004 9.10113 -2.818598 1.080829 -1.219252
2.82786 7.03775 7.84180 -0.604826 -0.816333 -0.179868
5.19389 0.92463 5.21590 -0.794796 -0.666401 0.453493
7.63586 4.74644 1.06498 -1.046259 0.914278 1.317325
9.26920 3.28835 1.22430 0.188853 -0.278519 0.882834
6.71524 2.53745 10.75627 -0.217675 -0.769330 -0.212386
5.56354 0.98703 2.53784 -0.093096 1.436249 0.117576
7.83833 4.98299 3.85212 -1.928554 1.907996 -1.054679
9.06592 3.19759 3.91962 2.050271 -0.888348 -0.361454
6.83790 2.92802 2.65744 0.489376 0.721829 0.230669
5.02959 0.73931 10.43461 0.168438 -0.566109 -0.076724
7.60431 4.94257 6.44717 1.018379 -1.039833 -0.514680
9.31763 3.43370 6.60603 -1.183833 0.434779 0.555384
6.78396 2.72102 5.28167 -1.004800 -0.381887 0.342805
5.27299 0.92400 7.90114 0.784806 2.269277 -0.340678
7.75143 4.93695 9.20139 -0.127299 0.732228 -0.630690
9.29692 3.37755 9.29133 -0.697371 0.794959 0.035683
6.80342 2.83009 7.93503 0.446853 -0.164731 0.237901
4.98975 5.22719 5.16805 1.212486 0.029079 0.594412
7.73191 8.44405 0.54266 -0.000356 0.562476 0.304597
0.99961 7.80983 1.14328 -1.017151 -0.395451 1.583859
6.84973 6.73871 10.48270 0.480204 -1.500433 0.524561
6.02401 5.83260 2.55064 -0.310646 -0.130991 -1.534213
7.58470 0.81172 3.99889 -0.057354 -0.578112 0.704756
0.94589 7.80695 3.92561 0.466401 0.612130 -2.182787
7.89004 7.56280 2.77104 0.322077 0.687964 -1.199430
5.02876 5.03628 0.06218 -2.073756 -2.046422 -1.230991
7.38239 0.66755 6.60100 0.990819 -0.231333 -0.663764
9.33695 7.52006 6.06282 0.929048 -0.341622 1.145004
6.95545 7.01749 5.24854 0.291585 -1.425344 -1.688956
5.89164 5.74186 7.72231 0.121798 -0.743060 0.653090
7.39246 0.74486 9.28599 1.903880 -0.485502 0.017705
0.77483 7.61159 9.41034 0.123068 -0.071113 -0.039139
7.60435 7.45442 8.04182 1.563017 0.480663 -0.377117
6.88726 8.84301 10.73342 -0.216011 0.201005 0.810823
1.21872 4.54101 7.89330 -0.028176 1.328491 0.571678
7.99594 0.95160 1.80131 -0.970404 0.170512 -0.871686
1.05428 8.32261 7.44578 0.418405 0.058420 0.191358
4.67828 4.75912 2.43380 -0.882475 -0.658140 0.316220
4.44005 4.98448 8.00643 0.118835 -0.606418 0.117753
7.68403 7.88981 1.44822 -0.526306 0.265964 -0.243366
8.47370 7.10874 6.13602 -1.306264 -0.640554 -0.208312
-----------------------------------------------------------------------------------
total drift: 0.002147 0.001791 -0.023893
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.2625416164 eV
energy without entropy= -741.2741518877 energy(sigma->0) = -741.26641171
d Force =-0.4082893E+00[-0.116E+02, 0.108E+02] d Energy =-0.4806389E+00 0.723E-01
d Force = 0.1093577E+03[ 0.304E+02, 0.188E+03] d Ewald = 0.1098258E+03-0.468E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 646966 2
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 4123 -------------------------------------------
RANDOM_SEED = 569612804 647608 2
--------------------------------------- Ionic step 4124 -------------------------------------------
RANDOM_SEED = 569612804 648250 2
--------------------------------------- Ionic step 4125 -------------------------------------------
RANDOM_SEED = 569612804 648892 2
--------------------------------------- Ionic step 4126 -------------------------------------------
RANDOM_SEED = 569612804 649534 2
--------------------------------------- Ionic step 4127 -------------------------------------------
RANDOM_SEED = 569612804 650176 2
--------------------------------------- Ionic step 4128 -------------------------------------------
RANDOM_SEED = 569612804 650818 2
--------------------------------------- Ionic step 4129 -------------------------------------------
RANDOM_SEED = 569612804 651460 2
--------------------------------------- Ionic step 4130 -------------------------------------------
RANDOM_SEED = 569612804 652102 2
--------------------------------------- Ionic step 4131 -------------------------------------------
RANDOM_SEED = 569612804 652744 2
--------------------------------------- Ionic step 4132 -------------------------------------------
RANDOM_SEED = 569612804 653386 2
--------------------------------------- Ionic step 4133 -------------------------------------------
RANDOM_SEED = 569612804 654028 2
--------------------------------------- Ionic step 4134 -------------------------------------------
--------------------------------------------
Iteration 4134( 1) number of electron 520.0000244 magnetization
--------------------------------------------
Iteration 4134( 2) number of electron 520.0000244 magnetization
--------------------------------------------
Iteration 4134( 3) number of electron 520.0000244 magnetization
--------------------------------------------
Iteration 4134( 4) number of electron 519.9999768 magnetization
--------------------------------------------
Iteration 4134( 5) number of electron 519.9999766 magnetization
--------------------------------------------
Iteration 4134( 6) number of electron 519.9999764 magnetization
--------------------------------------------
Iteration 4134( 7) number of electron 519.9999766 magnetization
--------------------------------------------
Iteration 4134( 8) number of electron 519.9999766 magnetization
--------------------------------------------
Iteration 4134( 9) number of electron 519.9999766 magnetization
--------------------------------------------
Iteration 4134( 10) number of electron 519.9999765 magnetization
--------------------------------------------
Iteration 4134( 11) number of electron 519.9999766 magnetization
--------------------------------------------
Iteration 4134( 12) number of electron 519.9999766 magnetization
--------------------------------------------
Iteration 4134( 13) number of electron 519.9999766 magnetization
--------------------------------------------
Iteration 4134( 14) number of electron 519.9999766 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -9.9465391 -3.3460207 -27.6873871 4.8773367 7.3572347 -3.8673488
in kB -18.5749964 -6.2486381 -51.7057351 9.1083452 13.7395135 -7.2222097
external PRESSURE = -25.5097898 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.23 kB
total pressure = -19.28 kB
Total+kin. -12.311 0.677 -46.215 9.011 13.713 -6.191
energy-cutoff : 400.00
volume of cell : 857.93
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78308 3.99597 10.64179 -2.333116 -1.318439 -1.469462
1.53625 1.83629 1.22012 -1.388813 -1.912310 -0.573706
3.65464 3.83426 2.53344 -2.269682 -1.495041 0.269641
1.44207 1.80978 3.86236 1.039520 0.361192 -0.475543
3.85693 3.92556 5.14435 0.053241 0.979371 0.736141
1.53314 1.84874 6.57161 0.364311 0.587030 0.812039
3.78607 3.74914 7.93851 -1.192194 0.055421 -0.911736
1.58190 1.88978 9.22510 -1.453183 -1.137669 0.102856
4.53733 8.55347 10.46736 -1.150858 0.780076 0.764351
1.79794 6.16940 1.19875 1.000578 -0.116247 0.102082
4.09801 8.15727 2.52557 -0.760551 0.975948 -2.005279
1.89274 6.20775 3.80518 -0.477533 -0.761698 1.462938
4.57932 8.65781 5.13050 1.794819 0.830235 0.016767
1.91818 6.12014 6.47915 0.881250 -0.414278 -2.319472
4.21816 8.12611 7.76233 -2.379830 0.467234 -0.801861
1.99221 6.32284 9.36136 -0.293892 -0.486378 -1.943015
8.75829 4.55811 10.57189 -0.284894 -1.233543 -1.016845
5.88396 2.23226 1.32653 0.298310 -0.992071 1.347610
8.18214 4.01715 2.44513 0.151866 -0.207138 0.739100
6.00562 1.89471 3.91447 -0.823261 -0.800393 -0.072515
8.57730 4.31084 5.14651 1.032878 0.671196 -0.100597
5.92187 1.89853 6.61856 0.477891 0.041441 -2.304607
8.07204 3.82719 7.87057 0.316124 1.302500 0.709601
5.88255 1.76617 9.34448 0.522449 -0.027137 -0.738041
9.33937 8.88174 10.70194 0.876129 -0.241458 -2.193258
5.87613 5.93079 0.89879 0.929208 -0.344120 -1.230324
9.13593 8.79634 2.66144 0.363934 1.816182 0.184587
6.72272 6.77411 3.63715 1.353406 -1.077188 -0.509620
9.22419 9.02095 5.27706 0.233632 -1.364211 -0.609245
6.07410 5.93003 6.12642 -0.998474 -0.678362 1.483382
8.82752 8.67518 7.93596 0.287854 0.754262 1.188447
6.73195 6.55617 8.89174 -0.068908 -1.198914 -0.220067
0.69884 1.01259 5.26987 -0.124722 -0.603062 0.600133
2.68200 4.56377 1.13132 1.606024 1.022048 1.208237
4.37648 2.86346 1.18331 -0.460781 0.684011 -0.423675
2.34435 2.59437 10.62161 0.732007 -0.173862 -1.492579
0.75648 0.92520 2.52295 0.170943 0.547609 0.514989
2.88473 4.63263 3.87666 -0.109342 0.615903 -0.559547
4.50080 2.89571 3.88236 -0.645160 0.617084 -0.197753
2.31319 2.59264 2.46201 0.925118 0.153721 2.991270
0.63846 1.06163 10.68815 -0.023057 -0.684535 -0.952432
2.92078 4.68719 6.42906 0.490492 -0.141353 1.469944
4.58211 3.10133 6.51148 0.271064 -1.487572 0.873019
2.32381 2.58444 5.24463 -0.315844 -0.470596 -1.055810
0.68190 1.25494 7.87740 1.362491 0.733705 1.504495
2.84527 4.81523 9.35834 0.768995 -1.578293 0.039106
4.45120 2.82878 9.29194 0.356242 1.027202 1.237613
2.45067 2.63146 7.93628 0.514706 0.810602 -0.906319
0.84115 5.18852 5.18064 1.046347 0.534989 -1.017185
2.78394 0.37450 1.18199 0.841835 -0.922596 -0.085424
5.06591 7.48346 1.08946 -0.880021 0.406012 -0.512720
2.82693 6.97104 10.64022 0.473333 0.259592 0.480278
0.91753 5.57333 2.52588 0.827694 0.288704 0.170406
2.74710 0.38457 3.87407 0.794837 -0.990534 -0.365834
5.26399 7.70653 3.70511 -1.622923 1.124809 0.563901
2.89635 6.96662 2.47497 0.373875 -0.804690 0.735713
0.92289 5.55532 10.61643 -1.621894 -0.807353 -0.178790
2.97883 0.41702 6.49948 -2.092741 0.702632 1.651611
5.01103 7.46408 6.32282 -0.373366 0.190589 1.134090
2.74313 6.84907 5.17363 -0.633150 -0.309161 -0.307888
1.09131 5.49135 7.85958 -1.078734 -0.416037 0.342070
2.70160 0.31388 9.14071 0.732670 0.172233 0.926151
5.09373 7.55211 9.10120 0.852121 -0.072645 0.062751
2.76140 6.99109 7.79756 1.577578 1.186887 0.530732
5.10925 0.89028 5.19024 0.113548 -0.763229 0.040791
7.54270 4.84430 1.00944 1.369771 -1.515001 1.336072
9.25450 3.29997 1.27456 -1.320179 1.725653 -0.474628
6.65627 2.62324 10.64667 -0.117534 -0.809609 -0.059773
5.49666 1.07056 2.48191 0.106971 0.295709 -0.300767
7.74010 5.02087 3.77565 0.502083 0.305621 0.766046
9.09291 3.19893 3.86460 0.346476 0.390564 0.764451
6.80762 3.00134 2.59413 -0.478631 -0.340674 -0.918362
5.10597 0.69065 10.50007 -0.484593 0.020579 -0.589118
7.56946 4.86575 6.42215 -0.709780 0.159722 -0.386955
9.21543 3.44349 6.69609 0.934027 -1.011963 -1.465485
6.61241 2.67523 5.21732 1.027379 1.029870 1.536341
5.34542 1.02262 7.91028 -0.872245 -0.688256 -0.077136
7.65904 4.96196 9.11522 1.761683 -0.609512 -0.355132
9.28246 3.39971 9.34486 -0.674232 0.728732 -0.048074
6.86092 2.76957 7.87338 -1.287564 -0.256430 0.575118
5.09528 5.15252 5.08894 0.489062 -0.148745 0.555533
7.80102 8.42457 0.51840 -1.577733 -0.064989 -0.229187
0.80884 7.65356 1.24264 0.484062 1.229308 -0.121866
6.99021 6.57251 10.48864 -1.866506 1.653632 -0.407654
6.05467 5.82949 2.49611 -0.229725 0.694584 -0.629546
7.59865 0.88140 4.01043 -0.462280 -0.994233 -0.059677
1.01798 7.84695 3.82471 -0.924458 -0.225719 0.808153
7.79152 7.69980 2.79698 -0.338897 -0.390080 -0.442141
5.01588 5.01357 10.70430 2.096562 1.984235 1.030288
7.42477 0.69403 6.52705 -0.657368 -0.356271 0.469088
9.40650 7.41002 6.07327 -1.807654 -1.166102 1.053768
7.00100 6.95778 5.26038 0.835820 0.090359 -1.761967
5.88940 5.74161 7.75335 0.556216 1.259894 -0.795451
7.48977 0.75764 9.23228 0.027949 0.287885 1.177256
0.75362 7.58408 9.38854 0.369078 0.812602 -0.100841
7.72302 7.47175 7.98405 -0.917183 -0.717866 0.137958
6.90701 8.73900 0.05561 0.149933 0.050955 0.551453
1.28209 4.51656 7.74969 -0.121987 0.501513 0.499147
7.75005 1.11028 1.73628 0.641093 -1.355075 0.390685
1.11391 8.50413 7.27906 0.040630 -0.829474 0.577492
4.72469 4.67778 2.56016 0.757405 1.013640 -0.527646
4.62630 4.79020 8.20313 0.467604 0.582063 -0.152081
7.69729 7.94766 1.48690 -0.661349 0.006801 -0.450594
8.58172 6.80097 6.39113 1.582526 1.992722 -1.291835
-----------------------------------------------------------------------------------
total drift: -0.011177 0.004949 0.028629
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.0409691903 eV
energy without entropy= -741.0655799176 energy(sigma->0) = -741.04917277
d Force =-0.4107976E-02[-0.119E+02, 0.119E+02] d Energy =-0.2215724E+00 0.217E+00
d Force = 0.1706949E+02[-0.741E+02, 0.108E+03] d Ewald = 0.2016238E+02-0.309E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 654670 2
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 4135 -------------------------------------------
RANDOM_SEED = 569612804 655312 2
--------------------------------------- Ionic step 4136 -------------------------------------------
RANDOM_SEED = 569612804 655954 2
--------------------------------------- Ionic step 4137 -------------------------------------------
RANDOM_SEED = 569612804 656596 2
--------------------------------------- Ionic step 4138 -------------------------------------------
RANDOM_SEED = 569612804 657238 2
--------------------------------------- Ionic step 4139 -------------------------------------------
RANDOM_SEED = 569612804 657880 2
--------------------------------------- Ionic step 4140 -------------------------------------------
RANDOM_SEED = 569612804 658522 2
--------------------------------------- Ionic step 4141 -------------------------------------------
RANDOM_SEED = 569612804 659164 2
--------------------------------------- Ionic step 4142 -------------------------------------------
RANDOM_SEED = 569612804 659806 2
--------------------------------------- Ionic step 4143 -------------------------------------------
RANDOM_SEED = 569612804 660448 2
--------------------------------------- Ionic step 4144 -------------------------------------------
--------------------------------------------
Iteration 4144( 1) number of electron 519.9999766 magnetization
--------------------------------------------
Iteration 4144( 2) number of electron 519.9999766 magnetization
--------------------------------------------
Iteration 4144( 3) number of electron 519.9999766 magnetization
--------------------------------------------
Iteration 4144( 4) number of electron 520.0000120 magnetization
--------------------------------------------
Iteration 4144( 5) number of electron 520.0000122 magnetization
--------------------------------------------
Iteration 4144( 6) number of electron 520.0000124 magnetization
--------------------------------------------
Iteration 4144( 7) number of electron 520.0000124 magnetization
--------------------------------------------
Iteration 4144( 8) number of electron 520.0000123 magnetization
--------------------------------------------
Iteration 4144( 9) number of electron 520.0000123 magnetization
--------------------------------------------
Iteration 4144( 10) number of electron 520.0000123 magnetization
--------------------------------------------
Iteration 4144( 11) number of electron 520.0000123 magnetization
--------------------------------------------
Iteration 4144( 12) number of electron 520.0000123 magnetization
--------------------------------------------
Iteration 4144( 13) number of electron 520.0000123 magnetization
--------------------------------------------
Iteration 4144( 14) number of electron 520.0000123 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 2.9130625 19.7370586 -19.0232641 7.0616957 11.5375066 5.0407594
in kB 5.4380220 36.8445779 -35.5120867 13.1825721 21.5378881 9.4099459
external PRESSURE = 2.2568377 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.97 kB
total pressure = 9.22 kB
Total+kin. 12.968 43.932 -29.230 14.136 21.813 10.428
energy-cutoff : 400.00
volume of cell : 858.26
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.72182 3.94155 10.55045 1.280420 -0.479438 0.955355
1.45982 1.80985 1.21025 -0.368242 0.387587 -0.440005
3.61776 3.75505 2.54568 -0.789013 -0.249271 -1.166487
1.49818 1.81156 3.81681 -0.057129 -0.727322 2.578947
3.86427 3.92707 5.10481 0.142103 -0.576274 2.353714
1.53908 1.77877 6.61344 0.615420 1.369685 -0.555184
3.76343 3.79622 7.84033 -0.340241 -1.931301 1.057494
1.61539 1.85421 9.22956 0.235729 0.062325 1.832548
4.57684 8.58730 10.54872 -1.205208 -0.593676 -1.726205
1.80825 6.08542 1.15124 1.027364 1.361066 0.853258
4.02781 8.12095 2.46175 0.940951 0.076968 -0.336144
1.87296 6.13633 3.85879 1.164698 0.432602 -0.496389
4.61876 8.65552 5.13529 -0.964105 0.611820 -0.610277
1.88260 6.12265 6.38725 0.332252 -1.308584 1.638258
4.08701 8.13402 7.81139 1.914144 1.978585 0.824962
1.97284 6.29955 9.28771 1.215205 -0.060575 1.092185
8.68812 4.63851 10.48395 -0.214615 -2.152989 0.679762
5.79642 2.17950 1.31998 1.048596 0.838392 -0.618334
8.18301 4.02611 2.46779 -1.355133 -0.416785 0.502039
5.92648 1.88585 3.90907 0.774087 -0.012166 0.212547
8.61718 4.30947 5.17225 0.291427 -0.636013 -0.383807
5.87281 1.85089 6.49680 0.363368 -1.520471 2.115693
8.02660 3.85092 7.89103 -0.430999 -1.281482 -0.478465
5.87365 1.71449 9.26409 0.385222 1.802451 -0.020099
9.35406 8.83204 10.63210 -1.906892 0.904733 1.124025
5.92197 5.89945 0.79611 1.219347 1.013242 0.179527
9.08187 8.87431 2.69440 -0.537647 -0.139337 -2.524212
6.72197 6.74727 3.58462 0.394659 -0.092580 -0.105693
9.24692 8.93497 5.19460 -0.795746 1.943295 2.753898
5.98534 5.94259 6.19341 1.293642 0.383249 -2.591632
8.84351 8.65446 8.00162 -0.032818 0.987836 -0.861555
6.73728 6.59423 8.87852 0.493821 1.238083 1.247735
0.69766 1.00359 5.27564 -0.080507 -1.204750 0.225023
2.79238 4.58636 1.13382 -0.201257 0.654959 0.683931
4.29007 2.81708 1.15612 0.128677 0.436201 -0.057306
2.38250 2.57886 10.63739 -0.795021 -0.144370 -0.620656
0.70717 0.98627 2.51133 0.907504 -0.394154 0.867710
2.89485 4.65767 3.88190 0.564026 0.302144 0.332229
4.43136 2.81452 3.93226 -0.195273 0.829774 -0.802744
2.29922 2.59789 2.60029 0.654575 -0.027316 -2.067679
0.68532 1.03973 10.70063 -0.675225 -0.409819 -0.797172
2.93409 4.67133 6.57730 -0.197330 0.952320 -2.073330
4.51260 2.90274 6.50130 -0.972218 1.345815 0.060217
2.31265 2.57283 5.18386 -0.234824 -0.411857 0.646213
0.75634 1.23194 8.01052 -0.434469 -0.096818 -1.311323
2.89629 4.79366 9.34610 -0.762781 -0.030801 -0.882065
4.45132 2.89825 9.32271 0.114876 0.489041 -0.260110
2.45402 2.66858 7.91539 -0.332770 0.015058 -0.132405
0.90005 5.24532 5.14733 0.113668 -0.114664 -0.172913
2.87133 0.27675 1.16267 -1.573733 1.912165 0.500461
5.08519 7.48173 1.01010 -0.823372 -0.469175 1.079992
2.76204 6.94417 10.67725 0.510500 -0.462649 -0.937922
1.03840 5.54541 2.57068 -1.505502 -0.330929 -1.056829
2.72744 0.31592 3.75614 -0.112347 1.158548 1.903927
5.10636 7.67840 3.80161 1.531559 -1.284957 -1.394339
2.85538 6.97809 2.51498 -0.264672 -1.327757 0.161898
0.88428 5.53774 10.60730 -0.286452 -0.280177 -0.291625
2.91021 0.45210 6.57201 -1.239579 -0.196458 -0.059997
5.04065 7.53882 6.33538 -0.657689 -1.211371 1.403485
2.72966 6.84503 5.18623 -0.140805 -0.177848 -0.701951
1.01928 5.50058 7.93697 -0.153480 5.327936 -1.155554
2.69827 0.34579 9.25542 0.397064 -0.118768 -0.139371
5.12604 7.60914 9.14077 -0.613252 -0.295084 -1.587884
2.90033 7.02128 7.83488 -2.464147 -1.721824 -0.028445
5.10864 0.77656 5.17451 1.233862 1.057640 -0.199770
7.57824 4.91937 0.97767 0.121232 -0.999824 0.821749
9.16901 3.37502 1.28130 1.229198 -0.499694 -1.024698
6.62825 2.47586 10.66710 -0.262647 -0.047000 0.591572
5.43654 1.10883 2.48644 -0.388396 -1.678747 0.329524
7.70821 4.98480 3.84491 0.823747 0.163163 -0.920305
9.14991 3.22662 3.86895 -0.696951 0.790039 0.697299
6.72283 2.99545 2.53955 0.782680 0.554091 0.033814
5.03709 0.70550 10.35823 0.160718 0.794044 0.862960
7.51452 4.73120 6.38280 -0.766410 1.481546 0.913032
9.16928 3.38545 6.64733 1.254604 -0.858522 -0.241575
6.57685 2.66089 5.26865 0.718356 0.252109 -1.166216
5.33580 0.97970 7.85595 -0.610847 -0.668973 -0.583437
7.74402 5.03348 9.09104 -0.673696 0.906550 -0.352842
9.22292 3.46146 9.32007 0.364948 -0.517367 0.086037
6.75599 2.74209 8.02244 1.014108 1.409209 -1.007322
5.25183 4.96837 5.08895 -1.390715 1.029238 1.274707
7.68243 8.53869 0.52490 1.115307 0.902041 -0.708043
0.77105 7.68235 1.18434 0.681475 0.148162 1.125869
6.92475 6.73502 10.45999 -0.075862 -0.403935 -0.718192
6.09929 5.91017 2.39067 -1.169867 -0.532070 0.391214
7.54833 0.89896 4.02028 -0.500966 -0.955888 0.102929
0.89841 7.84208 3.88639 0.335167 -1.517330 -0.675656
7.73882 7.67719 2.69085 0.104061 0.309453 1.092661
5.07268 4.99322 10.74334 -0.687526 -0.680624 -0.432450
7.46654 0.60478 6.52483 -0.643548 0.265724 -0.158022
9.43261 7.43338 6.20121 -1.240429 -1.144367 -0.800160
7.05687 6.87713 5.19066 -0.330361 -0.084012 0.636754
5.96060 5.83138 7.75803 -1.003657 -0.674064 -0.648985
7.52212 0.73933 9.26998 0.243358 -0.080232 0.671657
0.82855 7.60546 9.37740 -0.053681 -0.144820 -0.863003
7.75081 7.47856 7.96816 -1.285354 -1.144457 0.685867
6.83739 8.95246 0.08905 0.231738 -0.599781 0.024427
1.21691 4.61658 7.97884 1.110788 -4.523951 0.296721
7.82453 1.07906 1.80171 -0.487356 -0.531556 -0.262970
1.12538 8.45002 7.36010 0.824039 -0.244285 0.427343
4.71542 4.59172 2.54993 0.881976 0.807142 -0.144377
4.62770 4.78389 8.11555 1.209824 0.837324 -0.160432
7.46429 8.04627 1.44658 0.521049 0.074831 -0.319214
8.55009 6.89476 6.05118 0.974881 0.818140 -0.152331
-----------------------------------------------------------------------------------
total drift: 0.009262 -0.004983 -0.052939
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.7088992433 eV
energy without entropy= -741.7344650019 energy(sigma->0) = -741.71742116
d Force = 0.5010231E+00[-0.968E+01, 0.107E+02] d Energy = 0.6679301E+00-0.167E+00
d Force =-0.1084898E+03[-0.182E+03,-0.345E+02] d Ewald =-0.1061975E+03-0.229E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 661090 2
maximum distance moved by ions : 0.17E-01
--------------------------------------- Ionic step 4145 -------------------------------------------
RANDOM_SEED = 569612804 661732 2
--------------------------------------- Ionic step 4146 -------------------------------------------
RANDOM_SEED = 569612804 662374 2
--------------------------------------- Ionic step 4147 -------------------------------------------
RANDOM_SEED = 569612804 663016 2
--------------------------------------- Ionic step 4148 -------------------------------------------
RANDOM_SEED = 569612804 663658 2
--------------------------------------- Ionic step 4149 -------------------------------------------
RANDOM_SEED = 569612804 664300 2
--------------------------------------- Ionic step 4150 -------------------------------------------
RANDOM_SEED = 569612804 664942 2
--------------------------------------- Ionic step 4151 -------------------------------------------
RANDOM_SEED = 569612804 665584 2
--------------------------------------- Ionic step 4152 -------------------------------------------
RANDOM_SEED = 569612804 666226 2
--------------------------------------- Ionic step 4153 -------------------------------------------
RANDOM_SEED = 569612804 666868 2
--------------------------------------- Ionic step 4154 -------------------------------------------
RANDOM_SEED = 569612804 667510 2
--------------------------------------- Ionic step 4155 -------------------------------------------
RANDOM_SEED = 569612804 668152 2
--------------------------------------- Ionic step 4156 -------------------------------------------
RANDOM_SEED = 569612804 668794 2
--------------------------------------- Ionic step 4157 -------------------------------------------
RANDOM_SEED = 569612804 669436 2
--------------------------------------- Ionic step 4158 -------------------------------------------
RANDOM_SEED = 569612804 670078 2
--------------------------------------- Ionic step 4159 -------------------------------------------
RANDOM_SEED = 569612804 670720 2
--------------------------------------- Ionic step 4160 -------------------------------------------
RANDOM_SEED = 569612804 671362 2
--------------------------------------- Ionic step 4161 -------------------------------------------
RANDOM_SEED = 569612804 672004 2
--------------------------------------- Ionic step 4162 -------------------------------------------
RANDOM_SEED = 569612804 672646 2
--------------------------------------- Ionic step 4163 -------------------------------------------
RANDOM_SEED = 569612804 673288 2
--------------------------------------- Ionic step 4164 -------------------------------------------
RANDOM_SEED = 569612804 673930 2
--------------------------------------- Ionic step 4165 -------------------------------------------
RANDOM_SEED = 569612804 674572 2
--------------------------------------- Ionic step 4166 -------------------------------------------
RANDOM_SEED = 569612804 675214 2
--------------------------------------- Ionic step 4167 -------------------------------------------
RANDOM_SEED = 569612804 675856 2
--------------------------------------- Ionic step 4168 -------------------------------------------
RANDOM_SEED = 569612804 676498 2
--------------------------------------- Ionic step 4169 -------------------------------------------
RANDOM_SEED = 569612804 677140 2
--------------------------------------- Ionic step 4170 -------------------------------------------
RANDOM_SEED = 569612804 677782 2
--------------------------------------- Ionic step 4171 -------------------------------------------
RANDOM_SEED = 569612804 678424 2
--------------------------------------- Ionic step 4172 -------------------------------------------
RANDOM_SEED = 569612804 679066 2
--------------------------------------- Ionic step 4173 -------------------------------------------
RANDOM_SEED = 569612804 679708 2
--------------------------------------- Ionic step 4174 -------------------------------------------
RANDOM_SEED = 569612804 680350 2
--------------------------------------- Ionic step 4175 -------------------------------------------
RANDOM_SEED = 569612804 680992 2
--------------------------------------- Ionic step 4176 -------------------------------------------
RANDOM_SEED = 569612804 681634 2
--------------------------------------- Ionic step 4177 -------------------------------------------
RANDOM_SEED = 569612804 682276 2
--------------------------------------- Ionic step 4178 -------------------------------------------
RANDOM_SEED = 569612804 682918 2
--------------------------------------- Ionic step 4179 -------------------------------------------
RANDOM_SEED = 569612804 683560 2
--------------------------------------- Ionic step 4180 -------------------------------------------
RANDOM_SEED = 569612804 684202 2
--------------------------------------- Ionic step 4181 -------------------------------------------
--------------------------------------------
Iteration 4181( 1) number of electron 520.0000123 magnetization
--------------------------------------------
Iteration 4181( 2) number of electron 520.0000123 magnetization
--------------------------------------------
Iteration 4181( 3) number of electron 520.0000123 magnetization
--------------------------------------------
Iteration 4181( 4) number of electron 520.0000118 magnetization
--------------------------------------------
Iteration 4181( 5) number of electron 520.0000118 magnetization
--------------------------------------------
Iteration 4181( 6) number of electron 520.0000119 magnetization
--------------------------------------------
Iteration 4181( 7) number of electron 520.0000118 magnetization
--------------------------------------------
Iteration 4181( 8) number of electron 520.0000118 magnetization
--------------------------------------------
Iteration 4181( 9) number of electron 520.0000118 magnetization
--------------------------------------------
Iteration 4181( 10) number of electron 520.0000118 magnetization
--------------------------------------------
Iteration 4181( 11) number of electron 520.0000118 magnetization
--------------------------------------------
Iteration 4181( 12) number of electron 520.0000118 magnetization
--------------------------------------------
Iteration 4181( 13) number of electron 520.0000118 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -10.8552651 -0.6255357 -15.8117002 0.6560164 3.8739426 4.1810620
in kB -20.2524063 -1.1670469 -29.4995078 1.2239140 7.2275213 7.8005066
external PRESSURE = -16.9729870 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.21 kB
total pressure = -9.76 kB
Total+kin. -12.976 5.692 -21.993 1.888 6.982 8.334
energy-cutoff : 400.00
volume of cell : 858.77
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.82812 4.00549 10.62946 -1.138039 -1.141433 -0.518970
1.58854 1.81725 1.22164 -1.030556 -0.250187 1.058255
3.59006 3.79522 2.54995 1.364601 1.520273 1.151280
1.45023 1.78861 3.94349 0.383819 -0.521407 -0.919991
3.87906 3.86992 5.20900 0.648787 2.109001 0.427572
1.65158 1.83074 6.62312 -2.884331 -1.026286 1.754216
3.74683 3.79619 7.96528 0.038346 0.508585 0.502565
1.36579 1.84793 9.31549 2.318012 1.623312 -0.507100
4.44270 8.66224 10.41778 -0.225725 -0.575628 0.329367
1.90297 6.17042 1.19241 0.245030 0.924402 -0.551908
4.16429 8.19290 2.40463 -1.327905 0.478357 0.525693
1.83839 6.11801 3.85487 1.604408 0.680387 0.228456
4.54223 8.65946 5.13096 0.737329 0.902542 -0.683775
1.99480 6.12517 6.44072 -0.038978 -0.066477 0.701541
4.07445 8.21061 7.78538 -0.721162 -0.135694 0.313747
1.90471 6.26035 9.33873 0.680128 0.596790 0.014396
8.65746 4.52857 10.47603 -0.394698 -1.081626 1.383694
5.81918 2.07067 1.23809 0.002066 -0.765554 0.928817
8.17953 4.02079 2.46365 -0.500558 -0.734563 -0.605318
5.97802 1.81515 3.82866 -0.681348 -0.308964 1.127169
8.64587 4.42628 5.10787 0.003429 -0.733381 0.621384
5.83369 1.89536 6.46338 0.173233 -1.958781 0.978137
7.97564 3.87478 7.74324 1.011246 0.418077 0.580076
5.82972 1.82208 9.20335 0.060689 -0.033797 0.783629
9.26511 8.90940 10.64822 -0.231269 0.350018 0.602564
5.89453 5.96562 0.76562 1.172559 0.316830 1.980166
9.12703 8.71838 2.63099 -1.618417 1.757812 -1.168759
6.74778 6.71816 3.51471 0.895160 0.507578 -1.357742
9.12575 8.92132 5.28593 -0.623175 1.472650 -0.822890
6.01294 6.07449 6.08493 -0.322192 -0.567023 0.473253
8.75567 8.86128 8.04601 2.024228 -0.707740 -0.028016
6.71848 6.60449 8.83316 -0.584382 -0.530344 1.549976
0.60921 0.91831 5.28491 0.699608 0.358328 0.194717
2.79147 4.67717 1.15417 0.540227 -0.600389 -0.175775
4.43161 2.95570 1.12297 -1.053346 -0.714925 1.065867
2.35182 2.59120 10.64327 -0.040811 0.133454 -1.118843
0.74040 1.06160 2.56825 -0.505492 -1.133299 0.212504
2.88962 4.57203 4.05299 -0.972464 1.879670 -3.155331
4.44966 2.92874 3.90297 1.432052 -1.240566 -0.280233
2.31418 2.64442 2.60410 0.073900 -0.469192 -0.647349
0.67021 1.04731 10.61546 -1.472228 -0.828941 1.817621
2.87612 4.67082 6.47586 0.837207 -1.102097 1.566252
4.55695 3.02224 6.57286 -1.186213 0.225321 -0.891223
2.25416 2.54039 5.23973 1.123888 -0.097568 0.136912
0.67996 1.26396 7.98676 -1.621067 -1.252802 -2.261414
2.94372 4.74402 9.36382 -0.917809 -0.048008 -0.841857
4.49136 2.89830 9.34282 -0.719867 1.399245 -0.361108
2.40591 2.54432 7.98885 2.228945 2.712115 -0.531370
0.92977 5.31926 5.14852 -0.135416 0.091398 -0.156428
2.80205 0.45000 1.18909 -0.493149 -0.582611 -0.206162
4.97869 7.60436 0.96622 -0.266855 -1.045261 -0.018186
2.85926 6.91348 10.60409 -0.683021 -0.146148 -0.177826
0.98375 5.59884 2.47257 -0.068300 -0.613828 1.024787
2.80550 0.40654 3.85276 -0.857777 -0.378714 -0.052140
5.21010 7.73919 3.71254 -0.398181 0.625160 0.517231
2.81540 7.01299 2.49141 1.969095 0.152576 0.617079
0.82399 5.54136 10.53342 0.793931 -0.150763 1.011657
2.73539 0.39639 6.57376 0.314862 -0.358494 -0.515580
5.03409 7.59775 6.38320 -0.597200 -0.273616 0.330246
2.79350 6.85191 5.20920 -0.692971 0.366697 -1.572519
1.04825 5.51292 7.94982 0.033100 0.350416 -1.537108
2.59908 0.33988 9.19029 0.955359 -0.995228 0.142642
5.02873 7.55219 9.00509 0.304711 0.710238 0.833057
2.82180 6.96317 7.80164 -0.128306 0.462135 0.394607
5.00021 0.86112 5.24849 0.854570 0.249549 -0.837431
7.47156 4.81355 1.04745 -0.112783 0.443998 -0.524342
9.19648 3.43833 1.19313 0.401324 -0.875039 0.066283
6.62888 2.52710 10.62172 -0.254459 0.082731 0.555925
5.33605 0.92288 2.41637 0.316233 1.581673 0.045590
7.81975 5.16598 3.73156 -0.770517 -0.991604 -1.032796
9.08388 3.29685 3.90350 0.014408 -0.106444 -0.268043
6.83398 2.72511 2.56098 0.154526 2.074885 -0.650714
4.94375 0.72289 10.39461 0.345678 1.486036 -1.076293
7.51738 4.85763 6.28516 1.117226 -0.739331 0.570791
9.24204 3.39431 6.58868 -1.124217 0.874677 0.083234
6.63774 2.63700 5.22322 -0.305271 -0.026373 -0.743683
5.21931 1.03135 7.78585 0.386190 0.280807 1.328456
7.73956 5.01222 9.07926 -0.877147 1.324250 -0.725203
9.15320 3.39603 9.26198 0.475974 -0.131410 0.823952
6.76076 2.85106 8.03824 -0.655364 -0.655584 -1.703407
5.12306 5.14551 5.16347 -1.100256 -1.014610 -0.061208
7.61487 8.72552 0.42443 2.380031 -1.762888 2.714441
0.90611 7.77041 1.19495 -0.328433 0.493318 0.030827
6.91958 6.79195 10.45094 -0.506202 -0.626069 -0.717533
5.82170 6.00049 2.43945 0.653438 -0.975434 -2.455024
7.36056 0.68571 3.99442 0.786579 -1.433144 0.924019
0.83000 7.74306 3.91602 0.644087 -0.146385 -0.210343
7.79533 7.53956 2.47148 -0.674525 0.107215 1.066671
5.12019 4.99053 10.69174 0.491542 1.406203 -0.351105
7.35100 0.64371 6.62208 0.336155 0.308872 -1.470381
9.38428 7.49095 6.12737 -0.831242 -1.477416 1.133639
6.99656 6.90535 5.09499 0.816943 1.382456 0.488481
6.04241 5.74831 7.65374 -0.115153 1.235682 0.434653
7.38647 0.78468 9.36148 1.048937 0.910440 -2.262790
9.66794 7.83056 9.52463 0.755146 -0.698613 -0.530437
7.59103 7.67966 8.07129 0.562585 -0.687726 -1.127681
6.92870 9.03648 10.59292 -1.429737 -0.617446 -0.084551
1.22590 4.54118 7.86674 -0.053965 0.038736 0.371402
7.69800 0.97845 1.79493 1.045445 -1.325728 0.379440
1.18063 8.25009 7.64349 -1.573913 0.620439 -0.158895
4.70988 4.76657 2.49102 -1.456485 -1.217221 0.294917
4.75468 4.84077 8.00563 -1.291022 -1.014147 0.076338
7.51027 8.02425 1.27626 -0.404659 0.598524 -0.080440
8.58493 7.13019 6.65106 0.736986 0.568295 -0.510499
-----------------------------------------------------------------------------------
total drift: -0.004600 0.008209 0.022472
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.9891395287 eV
energy without entropy= -741.0227417109 energy(sigma->0) = -741.00034026
d Force =-0.7752023E+00[-0.120E+02, 0.104E+02] d Energy =-0.7197597E+00-0.554E-01
d Force = 0.5373770E+02[-0.153E+02, 0.123E+03] d Ewald = 0.4840495E+02 0.533E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 684844 2
maximum distance moved by ions : 0.87E-02
--------------------------------------- Ionic step 4182 -------------------------------------------
RANDOM_SEED = 569612804 685486 2
--------------------------------------- Ionic step 4183 -------------------------------------------
RANDOM_SEED = 569612804 686128 2
--------------------------------------- Ionic step 4184 -------------------------------------------
RANDOM_SEED = 569612804 686770 2
--------------------------------------- Ionic step 4185 -------------------------------------------
RANDOM_SEED = 569612804 687412 2
--------------------------------------- Ionic step 4186 -------------------------------------------
RANDOM_SEED = 569612804 688054 2
--------------------------------------- Ionic step 4187 -------------------------------------------
RANDOM_SEED = 569612804 688696 2
--------------------------------------- Ionic step 4188 -------------------------------------------
RANDOM_SEED = 569612804 689338 2
--------------------------------------- Ionic step 4189 -------------------------------------------
RANDOM_SEED = 569612804 689980 2
--------------------------------------- Ionic step 4190 -------------------------------------------
RANDOM_SEED = 569612804 690622 2
--------------------------------------- Ionic step 4191 -------------------------------------------
RANDOM_SEED = 569612804 691264 2
--------------------------------------- Ionic step 4192 -------------------------------------------
RANDOM_SEED = 569612804 691906 2
--------------------------------------- Ionic step 4193 -------------------------------------------
RANDOM_SEED = 569612804 692548 2
--------------------------------------- Ionic step 4194 -------------------------------------------
RANDOM_SEED = 569612804 693190 2
--------------------------------------- Ionic step 4195 -------------------------------------------
RANDOM_SEED = 569612804 693832 2
--------------------------------------- Ionic step 4196 -------------------------------------------
RANDOM_SEED = 569612804 694474 2
--------------------------------------- Ionic step 4197 -------------------------------------------
RANDOM_SEED = 569612804 695116 2
--------------------------------------- Ionic step 4198 -------------------------------------------
RANDOM_SEED = 569612804 695758 2
--------------------------------------- Ionic step 4199 -------------------------------------------
RANDOM_SEED = 569612804 696400 2
--------------------------------------- Ionic step 4200 -------------------------------------------
RANDOM_SEED = 569612804 697042 2
--------------------------------------- Ionic step 4201 -------------------------------------------
RANDOM_SEED = 569612804 697684 2
--------------------------------------- Ionic step 4202 -------------------------------------------
--------------------------------------------
Iteration 4202( 1) number of electron 520.0000118 magnetization
--------------------------------------------
Iteration 4202( 2) number of electron 520.0000118 magnetization
--------------------------------------------
Iteration 4202( 3) number of electron 520.0000118 magnetization
--------------------------------------------
Iteration 4202( 4) number of electron 519.9999915 magnetization
--------------------------------------------
Iteration 4202( 5) number of electron 519.9999914 magnetization
--------------------------------------------
Iteration 4202( 6) number of electron 519.9999912 magnetization
--------------------------------------------
Iteration 4202( 7) number of electron 519.9999912 magnetization
--------------------------------------------
Iteration 4202( 8) number of electron 519.9999912 magnetization
--------------------------------------------
Iteration 4202( 9) number of electron 519.9999913 magnetization
--------------------------------------------
Iteration 4202( 10) number of electron 519.9999913 magnetization
--------------------------------------------
Iteration 4202( 11) number of electron 519.9999912 magnetization
--------------------------------------------
Iteration 4202( 12) number of electron 519.9999912 magnetization
--------------------------------------------
Iteration 4202( 13) number of electron 519.9999912 magnetization
--------------------------------------------
Iteration 4202( 14) number of electron 519.9999912 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 12.4645847 12.4694563 -9.3574159 -0.2327663 6.4952794 2.7154827
in kB 23.4042969 23.4134442 -17.5700791 -0.4370568 12.1959496 5.0987629
external PRESSURE = 9.7492207 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.54 kB
total pressure = 16.29 kB
Total+kin. 29.121 30.777 -11.021 -0.450 13.361 5.196
energy-cutoff : 400.00
volume of cell : 853.28
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.86176 4.05267 10.56148 -1.087115 -1.321541 0.928075
1.48533 1.73996 1.18594 0.836714 0.100259 0.944335
3.73648 3.79026 2.65023 -2.330155 -0.830549 -0.882841
1.51574 1.89010 3.87884 -0.622373 -0.976139 -0.182164
3.83306 3.98308 5.28130 0.175829 -0.073127 -2.830950
1.56192 1.83470 6.53371 -1.332320 -0.071001 0.125640
3.69164 3.82547 7.94915 0.589068 -0.208964 -0.165123
1.42599 1.85855 9.17335 0.312462 -0.331605 1.666334
4.55168 8.63178 10.42383 -0.919529 0.107001 0.579237
2.00435 6.21090 1.21822 -0.419031 0.178839 -1.654251
3.99832 8.26602 2.54146 0.500766 0.216646 -2.302530
1.86542 6.12704 3.84300 1.265118 1.008314 0.285167
4.62588 8.64918 5.10407 -0.080560 1.814438 0.549186
1.92355 6.10830 6.38219 -0.339683 0.048627 1.027424
4.06113 8.20914 7.81662 0.073978 0.672089 -0.887823
1.97932 6.28072 9.21579 -1.236385 1.639553 2.276484
8.71027 4.42926 10.44709 -0.741645 2.472602 0.918092
5.80426 2.03452 1.30705 0.671979 0.647713 -0.905635
8.13937 3.91016 2.33631 -1.067972 1.139505 2.106266
6.04187 1.82579 3.90840 -1.732457 -0.387519 -1.288735
8.54119 4.43036 5.03426 0.359715 -0.584272 0.957811
5.88091 1.79041 6.49953 0.234437 1.414434 -1.363520
7.98639 3.92599 7.76334 -0.354465 -0.400335 -1.355088
5.82509 1.83905 9.12500 1.118350 0.625490 2.598070
9.26586 8.86099 10.53113 -0.251706 0.062969 -0.030081
5.90061 6.01652 0.74214 1.354166 0.868611 2.525329
9.01712 8.78303 2.65374 0.645874 0.610786 -1.242505
6.74666 6.76742 3.48034 -0.985388 -1.613913 0.656128
9.14933 8.90456 5.21213 1.090414 0.946751 0.372339
5.97344 6.05973 6.05784 0.069114 -1.000816 0.709186
8.76589 8.79035 7.86273 0.909907 0.416166 3.024638
6.67711 6.65652 8.79545 0.332686 -0.784281 2.883981
0.64280 1.01860 5.23270 0.088579 -0.553342 0.590061
2.93588 4.70694 1.15646 -0.773605 0.069938 0.480012
4.44907 2.95686 1.20380 -1.001806 -0.290832 -0.437934
2.30497 2.53655 10.53712 0.423632 0.798452 -0.482234
0.78587 0.97256 2.59089 -0.599115 0.723957 -0.477183
2.89870 4.68249 3.93608 -0.007213 0.775111 -0.160593
4.43719 2.91122 3.93251 1.415177 -1.233357 1.013006
2.39782 2.59644 2.63330 -0.257228 0.158784 -2.381779
0.63720 1.04550 10.59895 -0.880251 -0.603812 -0.629450
2.93337 4.72517 6.58220 -0.056773 0.457703 -0.329635
4.51500 3.07052 6.47952 0.176236 -1.916776 1.548782
2.24619 2.69810 5.21009 0.508353 -1.191484 0.845153
0.61897 1.26332 7.85208 0.671137 -0.251892 -0.636759
2.84803 4.78224 9.27923 1.029650 -1.402323 -0.423474
4.47850 2.91909 9.35672 -0.851225 0.417183 -0.806473
2.30594 2.67452 7.91664 1.926261 1.157994 -0.691700
0.95540 5.30124 5.09906 -0.563476 -1.222615 -0.525255
2.75646 0.32790 1.13533 -0.104239 0.939062 0.661916
4.90625 7.48793 1.00018 0.956255 0.545815 -0.417681
2.83914 7.03789 10.51678 -0.659627 -1.254573 0.442697
1.03383 5.66132 2.48268 -0.315009 -0.473062 -0.089653
2.73192 0.38163 3.84171 -0.137208 0.621113 1.142509
5.14540 7.84750 3.70459 1.472990 -1.643160 -0.560953
2.97143 6.97253 2.49440 -0.895832 -0.399783 1.028150
0.90993 5.49294 10.48560 0.020056 -0.235332 0.638572
2.85999 0.40938 6.47514 -0.812140 0.280697 0.923626
5.03722 7.53590 6.31822 -1.418308 0.641484 0.946383
2.70145 6.98840 5.26000 -0.008723 -1.068765 -1.724764
1.03870 5.58428 7.82164 0.179116 -2.994631 0.750126
2.68024 0.35321 9.15781 0.416536 -0.099334 -0.442865
5.17324 7.71152 9.01944 -0.827114 0.051137 0.298454
2.80165 7.06719 7.88828 0.504264 -0.241833 -1.380050
5.18054 0.77294 5.23591 -0.944562 0.317549 -0.929561
7.51208 4.80399 0.99905 0.296290 -0.084402 -0.700466
9.21114 3.38002 1.13476 0.665307 -1.214664 0.438737
6.63766 2.52397 10.63177 0.071887 -0.363099 -1.216339
5.46203 0.92747 2.46042 -0.524205 0.863492 0.830005
7.61698 5.02108 3.72066 1.082571 -0.005772 -0.386770
9.11978 3.32689 3.80837 -0.353553 -0.154318 -0.610364
6.80187 2.87214 2.48982 -0.231907 -0.675816 0.718128
5.10506 0.74294 10.37889 -2.882212 1.317982 -0.708693
7.47441 4.91710 6.35075 -0.371198 1.070631 -0.941903
9.10290 3.47644 6.45815 0.402482 -0.743647 1.228465
6.67990 2.59067 5.19073 -0.092232 1.252250 1.007548
5.21526 0.98316 7.79806 0.400582 0.642464 0.716014
7.76439 5.04160 8.99216 -1.445773 1.820287 0.065920
9.04297 3.38728 9.18780 2.055805 -2.128131 -0.374935
6.67909 2.88084 7.79450 -0.067076 -1.195746 0.950055
5.02616 5.14927 5.04928 1.324979 1.230335 1.799561
7.62926 8.58932 0.43564 4.276342 -0.381799 1.651849
0.80597 7.88795 1.24498 1.753846 -1.840232 -0.260276
7.03087 6.80853 10.41703 -2.002966 -1.902772 -1.506303
5.93538 5.94228 2.40626 -0.468543 0.003497 -2.255516
7.40080 0.67455 3.98300 0.166882 -0.247664 0.260949
0.91334 7.84295 3.89311 0.486870 -0.763357 -0.403595
7.79145 7.56315 2.63673 0.934459 1.321588 -1.266751
5.06078 5.13953 10.57205 0.768414 0.018701 -0.845197
7.38394 0.69296 6.49582 -0.031244 -0.741446 -0.221570
9.31264 7.34226 6.01471 -1.859702 1.011010 1.052058
6.95118 7.01507 5.06653 0.177004 -0.613193 0.645942
5.82483 5.88293 7.71621 0.235463 -0.325297 -2.124261
7.58544 0.78257 9.21823 -1.405372 0.947979 -1.328963
0.76478 7.60176 9.34295 0.203746 0.113196 -0.169360
7.56400 7.67757 7.99875 1.188220 0.070037 -1.834356
6.93328 9.08688 10.64231 -1.187499 -0.625283 -0.009002
1.17642 4.51224 8.04266 -0.291923 2.858357 -0.983081
7.73483 0.89261 1.71212 -0.149538 0.462175 0.551522
1.10205 8.34591 7.33774 0.276127 -0.118310 -0.023767
4.75837 4.64437 2.59828 1.397587 1.457466 -0.142333
4.79037 4.69627 8.13795 -0.507367 -0.277724 -0.263724
7.58380 7.96606 1.27699 -0.609569 0.544839 -0.498219
8.51314 7.07154 6.58152 0.604214 0.119767 -0.638718
-----------------------------------------------------------------------------------
total drift: 0.001780 0.009190 0.026220
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.7761017878 eV
energy without entropy= -740.8013722021 energy(sigma->0) = -740.78452526
d Force =-0.3581335E+00[-0.109E+02, 0.102E+02] d Energy =-0.2130377E+00-0.145E+00
d Force = 0.5285027E+02[-0.308E+02, 0.136E+03] d Ewald = 0.9717095E+02-0.443E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 698326 2
maximum distance moved by ions : 0.17E-01
--------------------------------------- Ionic step 4203 -------------------------------------------
RANDOM_SEED = 569612804 698968 2
--------------------------------------- Ionic step 4204 -------------------------------------------
RANDOM_SEED = 569612804 699610 2
--------------------------------------- Ionic step 4205 -------------------------------------------
RANDOM_SEED = 569612804 700252 2
--------------------------------------- Ionic step 4206 -------------------------------------------
RANDOM_SEED = 569612804 700894 2
--------------------------------------- Ionic step 4207 -------------------------------------------
RANDOM_SEED = 569612804 701536 2
--------------------------------------- Ionic step 4208 -------------------------------------------
RANDOM_SEED = 569612804 702178 2
--------------------------------------- Ionic step 4209 -------------------------------------------
RANDOM_SEED = 569612804 702820 2
--------------------------------------- Ionic step 4210 -------------------------------------------
RANDOM_SEED = 569612804 703462 2
--------------------------------------- Ionic step 4211 -------------------------------------------
RANDOM_SEED = 569612804 704104 2
--------------------------------------- Ionic step 4212 -------------------------------------------
RANDOM_SEED = 569612804 704746 2
--------------------------------------- Ionic step 4213 -------------------------------------------
RANDOM_SEED = 569612804 705388 2
--------------------------------------- Ionic step 4214 -------------------------------------------
RANDOM_SEED = 569612804 706030 2
--------------------------------------- Ionic step 4215 -------------------------------------------
RANDOM_SEED = 569612804 706672 2
--------------------------------------- Ionic step 4216 -------------------------------------------
RANDOM_SEED = 569612804 707314 2
--------------------------------------- Ionic step 4217 -------------------------------------------
RANDOM_SEED = 569612804 707956 2
--------------------------------------- Ionic step 4218 -------------------------------------------
RANDOM_SEED = 569612804 708598 2
--------------------------------------- Ionic step 4219 -------------------------------------------
RANDOM_SEED = 569612804 709240 2
--------------------------------------- Ionic step 4220 -------------------------------------------
RANDOM_SEED = 569612804 709882 2
--------------------------------------- Ionic step 4221 -------------------------------------------
RANDOM_SEED = 569612804 710524 2
--------------------------------------- Ionic step 4222 -------------------------------------------
RANDOM_SEED = 569612804 711166 2
--------------------------------------- Ionic step 4223 -------------------------------------------
RANDOM_SEED = 569612804 711808 2
--------------------------------------- Ionic step 4224 -------------------------------------------
--------------------------------------------
Iteration 4224( 1) number of electron 519.9999912 magnetization
--------------------------------------------
Iteration 4224( 2) number of electron 519.9999912 magnetization
--------------------------------------------
Iteration 4224( 3) number of electron 519.9999912 magnetization
--------------------------------------------
Iteration 4224( 4) number of electron 519.9999859 magnetization
--------------------------------------------
Iteration 4224( 5) number of electron 519.9999860 magnetization
--------------------------------------------
Iteration 4224( 6) number of electron 519.9999860 magnetization
--------------------------------------------
Iteration 4224( 7) number of electron 519.9999860 magnetization
--------------------------------------------
Iteration 4224( 8) number of electron 519.9999860 magnetization
--------------------------------------------
Iteration 4224( 9) number of electron 519.9999860 magnetization
--------------------------------------------
Iteration 4224( 10) number of electron 519.9999860 magnetization
--------------------------------------------
Iteration 4224( 11) number of electron 519.9999860 magnetization
--------------------------------------------
Iteration 4224( 12) number of electron 519.9999860 magnetization
--------------------------------------------
Iteration 4224( 13) number of electron 519.9999860 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 7.9221854 1.0098712 19.1672298 1.8793925 7.5591432 7.1789784
in kB 14.9337879 1.9036669 36.1313613 3.5427659 14.2494318 13.5327987
external PRESSURE = 17.6562720 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.00 kB
total pressure = 24.65 kB
Total+kin. 21.754 8.449 43.750 3.685 13.529 14.446
energy-cutoff : 400.00
volume of cell : 849.93
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.91217 4.05439 10.47575 -0.931048 0.198468 -0.037384
1.49873 1.79779 1.20614 -0.504855 -0.448490 0.622908
3.63978 3.89015 2.52943 1.285564 -0.926425 -2.622474
1.58550 1.82685 3.86223 -1.057730 -0.600715 -0.734391
3.79476 3.91949 5.16826 0.727515 0.820682 -1.746879
1.53499 1.86899 6.53037 -1.124292 -0.668959 1.167837
3.67405 3.79004 7.79469 2.184081 2.051635 1.353155
1.54247 1.96441 9.15885 -1.605983 -1.713246 1.047954
4.50878 8.67066 10.36911 -0.552239 1.835929 -2.040724
1.75735 6.19414 1.16176 2.305768 -0.000333 -0.610533
4.03791 8.22988 2.38337 -0.635415 0.027164 0.091749
1.86291 6.20187 3.75605 -0.902102 -1.470182 -0.255037
4.62744 8.83952 5.03105 1.110971 0.047679 0.312039
1.93782 6.18228 6.35448 -0.538402 -1.311693 -2.253632
4.06172 8.24493 7.66163 0.854106 -0.175194 0.345863
1.94855 6.31240 9.19957 0.418787 0.056095 0.135612
8.66029 4.52011 10.35465 0.555139 -0.766216 -1.024949
5.75099 2.05595 1.25185 0.131974 0.981164 -0.717165
8.11438 3.95398 2.33112 0.175860 0.319657 1.276241
5.96426 1.91093 3.88118 -0.092936 -0.265628 -1.599613
8.59707 4.23138 4.99921 -0.376111 3.383613 0.925392
5.81469 1.93544 6.45944 2.371733 -0.172886 0.342215
7.98927 3.93608 7.71919 -0.752429 -0.278307 -0.940810
5.86886 1.82553 9.17804 0.629893 1.140386 0.524472
9.25619 8.93482 10.49877 1.707928 0.509636 -1.077028
5.97877 6.05837 0.72739 0.624973 -0.098206 1.187135
9.12643 8.87803 2.63065 -0.852375 1.334378 -1.129618
6.73867 6.81696 3.47623 -0.762267 -1.115800 -1.039465
9.17676 9.00112 5.19935 0.939187 -0.900568 1.199372
6.02433 5.95882 6.00791 1.650750 1.466181 1.470056
8.77592 8.77972 7.85930 1.564630 1.700245 0.045750
6.69904 6.69325 8.70595 -0.510623 -0.572480 -0.749380
0.72286 0.97162 5.26525 0.037299 -0.644402 -0.399473
2.85241 4.75987 1.04663 0.582349 -1.028626 1.637686
4.31309 2.84819 1.03412 -0.002130 0.644870 1.295809
2.32469 2.61155 10.54094 0.030530 0.328626 -2.297438
0.70205 0.95160 2.61147 1.019411 1.018658 -0.728874
2.94952 4.70676 3.76117 -0.189410 0.181250 2.001171
4.49458 2.91333 3.86103 -0.662601 1.127310 0.338974
2.35950 2.59630 2.51877 -0.137805 -0.121810 -0.202067
0.73022 0.99756 10.54143 -1.488101 -0.236013 0.052081
2.89522 4.71586 6.39846 -0.200047 -0.201485 0.464833
4.43263 2.92156 6.46583 -0.974147 0.629689 -0.342272
2.29970 2.61642 5.20190 0.651069 0.395954 -0.297485
0.69139 1.26684 7.88500 1.580713 0.437984 -0.204264
3.01691 4.92349 9.25797 -0.933567 -1.691684 -1.529641
4.49272 2.93837 9.20878 -1.053641 1.346772 -0.802904
2.27336 2.87415 7.87963 0.400785 -0.869580 -0.286972
0.92791 5.26372 5.05783 -0.345267 -0.885832 -0.654545
2.69759 0.35435 1.12373 0.296967 -0.060740 0.581564
4.97305 7.65068 0.96431 0.879917 -2.029858 0.778055
2.83651 6.92697 10.48894 -0.663437 1.249805 0.134856
0.98893 5.47649 2.46520 -0.249574 1.319193 -0.021175
2.81425 0.51461 3.79528 -0.586752 -0.966469 0.141893
5.24052 7.96541 3.55307 0.112505 -1.081281 1.078224
2.87271 6.97417 2.51029 1.134357 0.675859 -0.931143
0.86474 5.55416 10.43745 -0.310492 -0.431406 -0.065162
2.92231 0.54458 6.50743 -1.010729 -0.024470 -0.105468
4.94760 7.62138 6.17543 -0.671973 0.501182 0.740033
2.74255 6.80248 4.98049 0.374210 1.134022 3.418752
0.91879 5.57073 7.71163 1.758714 -1.320200 1.277464
2.68063 0.30201 9.06110 0.359055 0.115048 -0.096667
5.20286 7.72247 8.91239 -1.779861 0.826273 0.138664
2.85457 6.96568 7.66481 -0.501080 1.006358 0.552402
5.13185 0.95038 5.12162 -0.395368 -1.277563 0.327261
7.60216 4.83303 0.91191 -2.432746 1.657423 1.865056
9.19088 3.35086 1.15979 0.264582 -0.592224 -0.450846
6.63584 2.61240 10.57668 0.212800 -0.952400 -1.194977
5.33495 1.07735 2.45131 0.310971 -0.627408 1.185718
7.64796 4.98223 3.64304 0.663248 0.199476 0.392882
9.17558 3.29272 3.76410 -0.165893 -1.211790 -0.344731
6.84031 2.85313 2.50679 -0.938517 -0.205739 -0.323224
4.97842 0.86589 10.36144 -0.171567 -1.235875 -0.185428
7.55794 4.96444 6.28496 0.389413 -0.674564 -0.393982
9.11198 3.35533 6.47283 0.036748 0.357012 -0.247995
6.65970 2.68603 5.18374 0.347357 0.800199 -0.275697
5.36467 1.06486 7.78589 -0.686409 -0.953355 0.215028
7.64992 5.05394 8.92560 0.148500 1.668576 0.910728
9.00455 3.36203 9.16491 1.366361 0.001700 -0.100326
6.67188 2.98565 7.74001 -0.255533 -1.446741 0.611412
5.08666 5.09626 5.16035 -1.817148 -1.782484 -1.391678
7.70608 8.74944 0.53562 -2.418976 -0.305196 -1.251756
0.88468 7.79856 1.26662 -0.056354 -0.047556 -1.033220
6.98114 6.94844 10.25769 -0.630714 -1.458086 1.944080
5.88477 5.94130 2.37297 1.143800 1.376272 -0.919442
7.44830 0.62510 3.97952 -1.427409 1.262047 -0.487604
0.98611 7.83107 3.80571 -0.167896 -0.794798 1.495623
7.73229 7.68928 2.55339 0.249262 -0.224618 0.325073
5.27309 5.01207 10.54370 -0.328552 0.823935 -0.353619
7.44408 0.71860 6.43287 -0.638600 -0.425116 0.803816
9.24512 7.37391 5.98872 1.229738 2.122522 -0.387445
6.97856 6.97373 5.07245 -0.471612 -0.048938 -0.487268
5.83492 5.91474 7.59610 0.595288 0.410297 -0.117510
7.55191 0.80477 9.15534 -1.009907 0.455524 -0.333868
0.75945 7.65599 9.29466 0.478921 -0.058913 0.102054
7.64361 7.67363 7.86633 -1.303917 -1.606700 -0.339301
6.92643 8.77946 10.59158 0.947659 0.492779 0.399435
1.08903 4.55138 7.75062 0.298908 1.636711 -0.136830
7.52349 0.92454 1.77627 1.677625 -0.337316 0.818267
1.14826 8.46198 7.30356 0.330053 -0.409396 -0.070212
4.87016 4.63073 2.26667 -1.230892 -0.976847 0.643838
4.60543 4.85656 7.82963 -0.086609 -0.931366 -0.015417
7.45130 8.19800 1.49486 0.434413 -0.206211 -0.052544
8.38576 6.95230 6.19328 0.022131 -0.224808 -0.275541
-----------------------------------------------------------------------------------
total drift: 0.010479 -0.018958 0.005387
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.1654390400 eV
energy without entropy= -741.1825856376 energy(sigma->0) = -741.17115457
d Force = 0.2520702E+00[-0.109E+02, 0.114E+02] d Energy = 0.3893373E+00-0.137E+00
d Force =-0.2485487E+02[-0.117E+03, 0.670E+02] d Ewald =-0.2775626E+01-0.221E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 712450 2
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 4225 -------------------------------------------
RANDOM_SEED = 569612804 713092 2
--------------------------------------- Ionic step 4226 -------------------------------------------
RANDOM_SEED = 569612804 713734 2
--------------------------------------- Ionic step 4227 -------------------------------------------
RANDOM_SEED = 569612804 714376 2
--------------------------------------- Ionic step 4228 -------------------------------------------
RANDOM_SEED = 569612804 715018 2
--------------------------------------- Ionic step 4229 -------------------------------------------
RANDOM_SEED = 569612804 715660 2
--------------------------------------- Ionic step 4230 -------------------------------------------
RANDOM_SEED = 569612804 716302 2
--------------------------------------- Ionic step 4231 -------------------------------------------
RANDOM_SEED = 569612804 716944 2
--------------------------------------- Ionic step 4232 -------------------------------------------
RANDOM_SEED = 569612804 717586 2
--------------------------------------- Ionic step 4233 -------------------------------------------
RANDOM_SEED = 569612804 718228 2
--------------------------------------- Ionic step 4234 -------------------------------------------
--------------------------------------------
Iteration 4234( 1) number of electron 519.9999860 magnetization
--------------------------------------------
Iteration 4234( 2) number of electron 519.9999860 magnetization
--------------------------------------------
Iteration 4234( 3) number of electron 519.9999860 magnetization
--------------------------------------------
Iteration 4234( 4) number of electron 520.0000070 magnetization
--------------------------------------------
Iteration 4234( 5) number of electron 520.0000069 magnetization
--------------------------------------------
Iteration 4234( 6) number of electron 520.0000070 magnetization
--------------------------------------------
Iteration 4234( 7) number of electron 520.0000070 magnetization
--------------------------------------------
Iteration 4234( 8) number of electron 520.0000070 magnetization
--------------------------------------------
Iteration 4234( 9) number of electron 520.0000070 magnetization
--------------------------------------------
Iteration 4234( 10) number of electron 520.0000070 magnetization
--------------------------------------------
Iteration 4234( 11) number of electron 520.0000070 magnetization
--------------------------------------------
Iteration 4234( 12) number of electron 520.0000070 magnetization
--------------------------------------------
Iteration 4234( 13) number of electron 520.0000070 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 28.8221020 14.1011256 24.8582743 8.5061845 1.8959396 9.7722023
in kB 54.3157605 26.5738205 46.8458573 16.0300550 3.5729316 18.4158879
external PRESSURE = 42.5784794 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.98 kB
total pressure = 49.56 kB
Total+kin. 61.013 33.599 54.063 16.130 2.303 19.893
energy-cutoff : 400.00
volume of cell : 850.18
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.89415 4.09287 10.41970 -0.522932 0.191813 0.330640
1.54650 1.89112 1.22581 -0.697760 -1.835197 -0.730367
3.61179 3.88039 2.40091 1.082894 0.817018 2.880259
1.57732 1.73634 3.88816 0.002404 1.358290 -0.517973
3.81760 3.92600 5.08580 0.478936 0.277255 -0.833963
1.56211 1.88155 6.56750 0.521707 -0.585994 -1.286563
3.71959 3.85506 7.76242 1.991136 1.046958 1.010242
1.46589 1.93203 9.16335 0.014225 -1.119512 0.404070
4.58420 8.77235 10.31857 -2.307944 -2.912915 -0.032628
1.83853 6.25065 1.17536 -0.231219 -0.143029 0.179432
3.96004 8.26521 2.34907 2.008832 0.302146 0.991927
1.89482 6.18844 3.80471 -0.329188 0.383695 -0.374359
4.65778 8.84691 5.07979 -0.924290 0.734955 -0.069398
2.01213 6.07957 6.33525 -1.100365 1.102967 1.532288
4.11083 8.24257 7.66781 -1.023001 0.188071 0.885305
1.93520 6.34611 9.23415 0.741071 0.290580 -1.266895
8.73667 4.48215 10.39167 -1.640965 1.592542 0.945821
5.76202 2.08102 1.23059 -0.778883 -0.460610 0.826552
8.10361 3.98518 2.32399 -0.808163 -0.553084 1.744432
5.91346 1.90697 3.83419 -0.307531 0.330854 0.271952
8.66196 4.27941 4.98599 -1.054496 0.258684 -0.608367
5.89025 1.96153 6.51218 0.215590 -0.744557 -1.724916
8.00970 3.96086 7.68221 -0.434571 0.229594 0.187665
5.82703 1.86952 9.17836 -0.158524 -0.853378 -0.986917
9.25697 8.99328 10.45565 0.720150 -0.340080 0.064881
5.95031 6.05804 0.76765 -0.132569 -0.268811 -0.698821
9.17227 8.98112 2.60440 0.359852 -0.595164 -0.453712
6.71645 6.85297 3.44717 -1.361805 -0.705463 0.039182
9.23062 8.96939 5.19102 0.108260 1.954192 -0.503717
6.06146 5.99021 6.03837 -0.804400 -1.261188 -2.003987
8.77651 8.85026 7.80368 -0.155387 -1.410873 0.375729
6.75713 6.70362 8.73792 -1.250560 -0.387372 2.117452
0.75603 0.96692 5.20603 -0.531090 -0.686237 0.948223
2.79635 4.68842 1.14841 0.304074 0.207558 -1.942184
4.32308 2.96630 1.09874 0.892793 -0.981050 -1.081114
2.29981 2.60751 10.45467 0.813580 0.281134 -0.090031
0.85973 0.98177 2.50874 -0.917576 -1.005478 0.843563
2.86327 4.77017 3.83843 1.750091 -0.989236 -0.673715
4.44525 2.99517 3.77652 -0.088618 0.135712 1.113058
2.35449 2.58397 2.54471 0.726357 1.340612 -0.618001
0.66104 0.98921 10.49713 0.401207 1.420426 -0.061762
2.98869 4.73552 6.39354 -0.580433 -0.244257 0.563269
4.40144 2.95826 6.45753 1.396885 -1.101677 -0.714612
2.33955 2.66819 5.20766 -0.879626 -0.871998 -0.845195
0.81480 1.20519 7.86193 -1.535639 -0.339837 0.166317
3.03790 4.81525 9.12061 -1.680398 0.857014 0.799030
4.49915 3.03013 9.18942 0.028119 -0.784352 -0.212425
2.28103 2.84743 7.82683 1.189859 0.426406 0.675081
0.91889 5.25868 5.01148 0.377120 0.191431 1.343712
2.69985 0.34680 1.07468 0.812556 0.583916 -0.165066
4.90936 7.50111 1.01090 -0.121173 2.123328 -1.587948
2.76864 6.95557 10.49990 1.186683 -0.251612 0.070542
0.99042 5.56313 2.47490 0.415007 1.264801 -0.031072
2.78935 0.48111 3.80475 -0.491492 -0.919108 0.093910
5.19431 8.00592 3.64091 0.713153 -2.658981 -0.843536
2.88762 7.02860 2.37143 -0.213268 -0.668383 2.351998
0.88113 5.55709 10.49543 0.127507 -0.978092 -0.512780
2.83075 0.51615 6.51837 0.019359 0.478822 -0.755091
4.89465 7.69032 6.25989 1.502403 -1.118406 -0.815575
2.70802 6.92618 5.20449 0.461680 0.230572 -3.427656
1.09823 5.62112 7.79411 -0.139981 -2.905243 -0.528154
2.71750 0.20688 9.01534 -0.913781 1.709339 0.875402
5.22898 7.79322 8.91276 0.159267 -1.097604 0.532702
2.87736 6.99480 7.66289 -0.137767 0.667698 1.483133
5.08800 0.93004 5.09323 0.965626 0.228027 1.142400
7.52154 4.89116 0.96977 0.666777 -0.840700 -0.344576
9.13126 3.33240 1.14113 0.667308 -0.057981 -0.284810
6.63049 2.52438 10.46794 0.131770 0.639069 1.390276
5.22260 1.13785 2.54711 0.886138 -0.968405 -3.153801
7.80212 4.99494 3.62593 -1.130332 0.933344 0.614389
9.06299 3.15394 3.74625 0.570609 0.108774 0.449867
6.72270 2.87003 2.43383 0.988249 0.695846 -0.227878
4.95429 0.79609 10.30419 1.752746 3.146758 0.539884
7.59033 4.89217 6.25747 -0.815832 0.954696 -0.139700
9.09037 3.34825 6.44959 1.162617 -0.332164 0.309353
6.64110 2.67667 5.07854 -0.200737 0.873654 1.928154
5.35559 1.00655 7.83741 -0.537345 0.988435 -1.777844
7.74903 5.12795 8.97264 0.027492 -0.815747 -0.969725
9.12580 3.37620 9.23605 -0.442682 -0.126913 -2.045254
6.74930 2.89339 7.73123 -0.022380 0.430505 0.925540
5.11942 5.07060 5.08165 0.533741 0.968793 0.854801
7.63534 8.85911 0.52327 4.274555 1.097305 4.880308
0.87780 7.84395 1.22548 -0.435454 0.159596 0.109681
6.99202 6.88707 10.36641 0.071461 0.414910 -1.223695
5.93906 5.99025 2.33060 0.942885 0.430632 2.838986
7.44388 0.69785 3.92438 0.152946 -0.418004 -0.260294
1.00743 7.88304 3.83659 0.118563 -0.233094 -0.608468
7.79576 7.63210 2.57731 0.553910 1.812130 -1.353558
5.20422 5.10441 10.47783 -0.421011 0.153058 0.014215
7.48433 0.77666 6.42271 -0.702714 -0.687181 -0.512868
9.30613 7.46386 5.92882 -2.125744 -0.934413 0.702415
6.98225 6.94751 5.07282 0.171737 0.481762 -0.852069
5.91866 6.01928 7.57190 -0.141460 -0.776479 1.261651
7.47121 0.81888 9.01856 0.592576 -0.169309 1.843420
0.80813 7.65167 9.38475 -0.970840 0.643077 -1.512249
7.64164 7.61162 7.85532 2.465155 2.066067 -1.167032
7.14776 8.68285 10.50539 -4.075911 -1.728302 -3.940770
1.40729 4.62042 7.77259 -0.775396 1.302470 0.524644
8.00174 1.11513 1.67163 -1.271838 -0.441873 -0.244834
1.15174 8.37196 7.31454 0.249222 -0.026620 0.309356
4.80163 4.74162 2.40412 -1.465994 -0.814236 0.090264
4.86804 4.76064 7.80499 -1.230486 -1.108989 -0.039930
7.52373 8.10157 1.47017 0.199882 0.050345 0.312446
8.39622 6.97420 5.77278 1.355513 0.712356 -0.035704
-----------------------------------------------------------------------------------
total drift: 0.002684 0.010809 -0.003735
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.8713183372 eV
energy without entropy= -740.8965466948 energy(sigma->0) = -740.87972779
d Force =-0.3163534E+00[-0.122E+02, 0.116E+02] d Energy =-0.2941207E+00-0.222E-01
d Force =-0.1017105E+03[-0.192E+03,-0.114E+02] d Ewald =-0.1076774E+03 0.597E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 718870 2
maximum distance moved by ions : 0.71E-02
--------------------------------------- Ionic step 4235 -------------------------------------------
RANDOM_SEED = 569612804 719512 2
--------------------------------------- Ionic step 4236 -------------------------------------------
RANDOM_SEED = 569612804 720154 2
--------------------------------------- Ionic step 4237 -------------------------------------------
RANDOM_SEED = 569612804 720796 2
--------------------------------------- Ionic step 4238 -------------------------------------------
RANDOM_SEED = 569612804 721438 2
--------------------------------------- Ionic step 4239 -------------------------------------------
RANDOM_SEED = 569612804 722080 2
--------------------------------------- Ionic step 4240 -------------------------------------------
RANDOM_SEED = 569612804 722722 2
--------------------------------------- Ionic step 4241 -------------------------------------------
RANDOM_SEED = 569612804 723364 2
--------------------------------------- Ionic step 4242 -------------------------------------------
RANDOM_SEED = 569612804 724006 2
--------------------------------------- Ionic step 4243 -------------------------------------------
RANDOM_SEED = 569612804 724648 2
--------------------------------------- Ionic step 4244 -------------------------------------------
--------------------------------------------
Iteration 4244( 1) number of electron 520.0000070 magnetization
--------------------------------------------
Iteration 4244( 2) number of electron 520.0000070 magnetization
--------------------------------------------
Iteration 4244( 3) number of electron 520.0000070 magnetization
--------------------------------------------
Iteration 4244( 4) number of electron 520.0000350 magnetization
--------------------------------------------
Iteration 4244( 5) number of electron 520.0000351 magnetization
--------------------------------------------
Iteration 4244( 6) number of electron 520.0000352 magnetization
--------------------------------------------
Iteration 4244( 7) number of electron 520.0000351 magnetization
--------------------------------------------
Iteration 4244( 8) number of electron 520.0000351 magnetization
--------------------------------------------
Iteration 4244( 9) number of electron 520.0000351 magnetization
--------------------------------------------
Iteration 4244( 10) number of electron 520.0000351 magnetization
--------------------------------------------
Iteration 4244( 11) number of electron 520.0000351 magnetization
--------------------------------------------
Iteration 4244( 12) number of electron 520.0000351 magnetization
--------------------------------------------
Iteration 4244( 13) number of electron 520.0000351 magnetization
--------------------------------------------
Iteration 4244( 14) number of electron 520.0000351 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 6.1933934 -14.6182760 19.6813205 -0.3867529 -4.7089465 8.2449665
in kB 11.6406679 -27.4754864 36.9916297 -0.7269137 -8.8506056 15.4966608
external PRESSURE = 7.0522704 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.59 kB
total pressure = 14.64 kB
Total+kin. 20.701 -20.586 43.800 0.341 -9.457 15.841
energy-cutoff : 400.00
volume of cell : 852.44
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.81651 4.07383 10.46503 -0.352709 -1.081596 -0.575644
1.57179 1.82749 1.21105 -0.293293 0.092060 -1.529178
3.63649 3.94629 2.51911 1.024874 -0.802443 -0.966688
1.56415 1.83309 3.85963 0.110871 -0.292615 0.068158
3.85365 3.99994 5.15674 0.818995 -0.893528 -2.706039
1.60837 1.84827 6.57708 -0.875454 0.837510 -1.254787
3.83684 3.91072 7.78672 -0.182956 -0.551889 -0.072249
1.47037 1.84259 9.12088 -0.152008 1.775435 0.409407
4.50986 8.72333 10.30358 1.450584 1.680577 1.456137
1.88010 6.27732 1.14699 -0.354835 -0.291706 0.590338
4.01602 8.30919 2.42009 1.526963 0.168183 0.762754
1.90800 6.29025 3.80784 -0.303044 -0.857078 -0.585368
4.63597 8.82353 5.17786 0.983240 0.625883 -1.961736
1.97354 6.13501 6.39894 -0.521968 0.467583 -2.242825
4.08305 8.28031 7.75587 0.813474 0.438589 -1.231182
2.00193 6.40051 9.18886 -1.177636 -0.654757 0.944378
8.72167 4.51086 10.43571 0.354777 -0.413111 -2.728371
5.81132 2.07550 1.19739 -1.451088 -0.945862 1.255439
8.05572 3.98779 2.37922 0.839255 -0.115393 0.165077
5.88406 1.88495 3.86523 0.450046 0.507311 -1.149318
8.61317 4.38965 4.95041 1.682919 -0.865949 1.264937
5.93352 1.96648 6.45346 0.995351 0.286276 -0.430613
8.06728 4.03455 7.63732 -0.153418 -2.146736 1.810816
5.79985 1.90131 9.15442 1.042543 -1.222516 -0.325183
9.23358 9.03920 10.45568 1.463128 0.144494 0.345555
5.92079 6.06661 0.85054 -0.414540 -0.656260 -1.933535
9.22931 9.00577 2.58442 -0.848773 -0.114214 -0.346127
6.74863 6.89879 3.46351 -0.510423 0.098371 0.388652
9.27914 9.09047 5.14971 -2.079839 -0.503055 0.267326
6.07377 6.02826 6.02893 -0.532379 -0.394704 -0.666870
8.73100 8.90889 7.82412 -0.687374 1.313500 1.772197
6.70976 6.72602 8.80813 1.919216 0.383352 0.064494
0.75809 0.92342 5.21322 0.718663 0.735040 0.549715
2.78602 4.66339 1.06669 -0.169247 0.800500 1.207813
4.38490 2.91304 1.09339 -0.856922 2.119840 0.048212
2.32940 2.62315 10.43509 0.523491 -0.080221 -0.233246
0.88901 0.92238 2.51657 -0.433689 0.774523 0.690041
2.90299 4.74337 3.81185 -0.091972 0.529043 1.166188
4.49309 3.01152 3.83793 -0.382982 0.120859 -0.687193
2.33161 2.67665 2.53232 0.067478 -0.431090 -0.355893
0.65408 1.10198 10.44703 -0.596909 -1.400524 1.086138
3.02837 4.79425 6.38160 -0.740553 0.057699 1.726171
4.51510 2.93386 6.33035 -1.568056 1.600413 2.135305
2.30886 2.63685 5.17043 0.359309 -0.411668 0.075228
0.73936 1.11980 7.81635 0.290059 0.719743 -0.474435
2.94876 4.87157 9.06089 0.707221 -0.726950 1.108535
4.51603 3.03269 9.13017 -0.891768 0.982841 0.971120
2.36211 2.77799 7.84091 1.143636 -0.350921 -0.330411
0.95556 5.29616 5.07813 0.133671 0.494723 0.175476
2.70510 0.40842 1.10135 0.775943 -0.624101 -0.200560
4.89289 7.58743 0.93615 0.780893 0.269326 0.890982
2.88184 6.98251 10.47749 0.027327 0.197894 0.255224
0.99250 5.74967 2.51432 0.449173 -0.481149 -1.242252
2.80904 0.41457 3.86365 -0.263679 -0.258815 -0.996868
5.23554 7.83536 3.64466 -0.570084 1.106251 0.262006
2.95862 7.02472 2.51052 -0.069242 0.024984 -0.382401
0.95416 5.50160 10.42836 0.043523 0.231243 1.055540
2.83344 0.47386 6.47689 0.751742 -1.021914 0.188916
5.04983 7.61801 6.26294 -1.317048 0.616562 1.138983
2.71582 6.96089 5.09452 0.271807 -0.400946 2.120415
1.03661 5.52502 7.80187 0.822439 1.539112 -0.921979
2.66603 0.33169 8.98329 0.916773 -0.564307 1.113258
5.22054 7.75939 8.95502 -1.367439 0.681873 0.300802
2.88872 7.07180 7.80229 -0.826975 -0.239767 -1.037345
5.11104 0.94886 5.10623 -0.247093 -1.430632 0.117015
7.50944 4.87837 0.94566 -0.771003 0.350154 1.340630
9.11206 3.35286 1.08180 0.572628 -0.145117 1.711106
6.64348 2.54029 10.51743 0.988192 1.141692 -1.185115
5.23779 1.07523 2.36692 1.629128 0.058220 1.907820
7.81751 5.13814 3.67794 -0.475935 -1.182664 -1.943562
9.04002 3.13660 3.78474 -0.173335 1.798338 -0.080456
6.82942 2.88692 2.49517 -1.831847 -0.751065 -0.597748
4.97268 0.88631 10.32899 -1.503983 -0.580574 -0.897749
7.58847 4.92783 6.22080 -0.360461 0.199472 0.814963
0.32907 3.18119 6.44829 -2.013737 0.945553 0.228358
6.64347 2.77392 5.13777 0.093523 -0.664266 -0.534005
5.32452 1.06357 7.69351 -0.329346 -0.057665 1.846752
7.82770 5.11042 8.98511 -1.607404 1.509428 -0.465443
9.13863 3.40134 9.09412 0.384657 0.024712 0.261536
6.71498 2.97481 7.86377 0.820479 0.013228 -1.422275
5.14528 5.07985 5.05748 0.953977 1.724230 1.466321
7.68614 8.85250 0.58258 0.892205 1.563060 1.514436
0.88396 7.90264 1.24068 1.375764 -0.587309 -0.810531
7.01643 6.89363 10.39023 -0.881687 -0.383308 0.412778
5.92127 6.00319 2.43256 1.325129 0.034232 -0.477815
7.42953 0.70296 3.90651 -0.163569 0.364926 -0.048030
0.99777 7.93732 3.80979 0.495506 -0.854599 1.149409
7.85410 7.71675 2.59222 -1.267956 -0.316085 -0.737177
5.03417 5.21087 10.55599 1.256872 0.385826 -0.072589
7.38899 0.78460 6.39683 1.112252 -0.904302 -0.122506
9.33313 7.58942 5.99476 0.285216 -0.932935 -0.705552
7.02236 6.93423 5.02981 0.138747 0.658069 1.010318
5.99993 5.99201 7.64523 -0.552037 -1.224518 -2.151546
7.49201 0.84961 9.12742 0.143750 -0.937496 -1.601282
0.79444 7.62135 9.44591 -0.391035 0.519830 -0.210175
7.64849 7.66209 7.84098 0.050629 -0.153537 0.486045
7.27505 8.16009 0.11211 -2.071248 -1.713596 -2.337008
1.40787 4.62567 7.95747 -0.051914 -0.661597 0.101640
7.90280 1.07225 1.72011 -0.720458 0.550493 -0.644430
1.05494 8.19601 7.57277 0.610015 0.349033 -0.255323
4.70666 4.93977 2.45504 -1.131610 -1.460892 -0.187923
4.91383 4.86438 7.81122 -1.126816 -1.197460 -0.145501
7.49407 7.96808 1.56863 1.251054 0.958013 1.357452
8.54090 7.23983 6.51070 0.085134 0.356510 -0.382785
-----------------------------------------------------------------------------------
total drift: 0.013459 -0.008787 -0.026514
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.2255350251 eV
energy without entropy= -741.2628518974 energy(sigma->0) = -741.23797398
d Force = 0.5354373E+00[-0.991E+01, 0.110E+02] d Energy = 0.3542167E+00 0.181E+00
d Force = 0.1095253E+03[ 0.270E+02, 0.192E+03] d Ewald = 0.8469921E+02 0.248E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 725290 2
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 4245 -------------------------------------------
RANDOM_SEED = 569612804 725932 2
--------------------------------------- Ionic step 4246 -------------------------------------------
RANDOM_SEED = 569612804 726574 2
--------------------------------------- Ionic step 4247 -------------------------------------------
RANDOM_SEED = 569612804 727216 2
--------------------------------------- Ionic step 4248 -------------------------------------------
RANDOM_SEED = 569612804 727858 2
--------------------------------------- Ionic step 4249 -------------------------------------------
RANDOM_SEED = 569612804 728500 2
--------------------------------------- Ionic step 4250 -------------------------------------------
RANDOM_SEED = 569612804 729142 2
--------------------------------------- Ionic step 4251 -------------------------------------------
RANDOM_SEED = 569612804 729784 2
--------------------------------------- Ionic step 4252 -------------------------------------------
RANDOM_SEED = 569612804 730426 2
--------------------------------------- Ionic step 4253 -------------------------------------------
RANDOM_SEED = 569612804 731068 2
--------------------------------------- Ionic step 4254 -------------------------------------------
--------------------------------------------
Iteration 4254( 1) number of electron 520.0000351 magnetization
--------------------------------------------
Iteration 4254( 2) number of electron 520.0000351 magnetization
--------------------------------------------
Iteration 4254( 3) number of electron 520.0000351 magnetization
--------------------------------------------
Iteration 4254( 4) number of electron 520.0000085 magnetization
--------------------------------------------
Iteration 4254( 5) number of electron 520.0000083 magnetization
--------------------------------------------
Iteration 4254( 6) number of electron 520.0000083 magnetization
--------------------------------------------
Iteration 4254( 7) number of electron 520.0000083 magnetization
--------------------------------------------
Iteration 4254( 8) number of electron 520.0000083 magnetization
--------------------------------------------
Iteration 4254( 9) number of electron 520.0000083 magnetization
--------------------------------------------
Iteration 4254( 10) number of electron 520.0000083 magnetization
--------------------------------------------
Iteration 4254( 11) number of electron 520.0000083 magnetization
--------------------------------------------
Iteration 4254( 12) number of electron 520.0000083 magnetization
--------------------------------------------
Iteration 4254( 13) number of electron 520.0000083 magnetization
--------------------------------------------
Iteration 4254( 14) number of electron 520.0000083 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 8.1243028 -1.8940467 9.7222488 4.1649806 5.3664909 15.1331650
in kB 15.2281786 -3.5501978 18.2233656 7.8068321 10.0589409 28.3655773
external PRESSURE = 9.9671155 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.61 kB
total pressure = 17.57 kB
Total+kin. 23.384 3.801 25.536 8.835 10.079 28.272
energy-cutoff : 400.00
volume of cell : 854.77
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.80356 3.98185 10.46756 -0.203749 2.035668 -0.629369
1.56632 1.79868 1.15125 -0.444181 0.202859 0.757454
3.66996 3.87304 2.51312 -0.627879 1.279996 0.971378
1.52232 1.83707 3.83067 0.967780 -0.002289 0.572724
3.97484 4.06833 5.12630 -1.567447 0.336166 0.595810
1.59662 1.84539 6.44775 0.687180 0.644718 2.226811
3.79569 3.88291 7.76766 0.151019 1.440108 0.779108
1.59082 1.88319 9.09558 0.036071 0.382797 -0.725386
4.49968 8.77000 10.35886 0.435010 -0.073615 1.016929
1.93317 6.26107 1.19027 0.839408 0.448358 -1.282597
4.10066 8.34052 2.51042 -0.216070 1.340274 -1.258192
1.91910 6.35771 3.75066 1.121551 -0.192570 2.674832
4.66045 8.81237 5.09154 -0.265040 1.408119 1.529424
1.90536 6.25007 6.33639 0.827681 -1.353518 0.856178
4.12706 8.33104 7.78242 -1.434978 -0.448569 -1.705632
2.03158 6.36868 9.22373 0.073953 0.390078 0.202495
8.73295 4.55190 10.41347 -1.540335 0.423053 0.191567
5.73238 2.05669 1.17405 1.025959 0.398568 -1.300557
8.05666 4.00160 2.42189 -1.001701 -0.069820 -1.082945
5.97767 1.97668 3.84229 -0.931275 -0.869769 -0.927570
8.68542 4.45660 4.99210 0.115760 1.205002 1.155245
5.96161 1.90432 6.41969 -1.339811 0.379776 0.606629
8.08343 3.91392 7.71512 -0.157882 1.814791 -0.658658
5.84033 1.89427 9.13894 0.068977 0.511523 0.347871
9.27892 9.06074 10.55474 0.630909 0.021136 -0.328591
5.85867 6.07072 0.84643 1.099918 -0.080442 -0.689505
9.19666 9.01606 2.55460 1.547881 -0.504008 2.501521
6.76767 6.94625 3.48778 0.464032 -0.328671 1.793810
9.14906 9.16298 5.22478 1.425750 -1.214465 -1.045035
6.04475 6.12236 6.03852 1.929032 1.412397 2.297823
8.72227 8.98028 7.99189 3.868720 -1.290732 -1.374270
6.79425 6.72597 8.76222 0.146822 -0.722402 0.151513
0.76810 0.95252 5.21948 -1.686279 -0.767660 0.086661
2.82988 4.75264 1.18044 0.684596 -0.555132 -0.093691
4.40029 3.04173 1.10304 0.029269 -0.835090 0.619112
2.43374 2.63499 10.46615 -1.501884 -0.453673 0.089178
0.82027 0.88034 2.64871 -0.412203 1.520059 -2.523482
2.97126 4.80762 3.92894 0.154254 -0.749526 -1.441045
4.49106 2.97641 3.87014 0.166680 0.403390 -0.278315
2.33254 2.68456 2.47355 -0.582049 -0.940067 0.620600
0.62485 1.14074 10.48468 0.622540 -0.220704 0.524020
2.92786 4.79274 6.53982 -0.285633 0.395568 -1.911942
4.36367 2.99113 6.40457 2.851531 -0.089605 -0.643892
2.42434 2.49165 5.12088 -1.519451 1.075806 -0.325354
0.75696 1.25854 7.78692 0.413814 0.930612 0.380647
2.96443 4.82506 9.25881 -1.150048 0.416886 -1.194267
4.45547 3.01202 9.14907 1.557653 0.982553 0.847869
2.53568 2.71110 7.84772 -2.332141 -0.945848 -0.277697
1.01379 5.41289 5.03471 -1.504656 -1.249893 -0.010713
2.73579 0.44057 1.15943 0.553277 -0.687702 -0.437769
4.93993 7.62945 0.96648 0.537441 0.788352 1.156169
2.92509 7.05523 10.50140 -1.432216 -0.584933 -0.019585
1.01763 5.79917 2.48176 0.342830 -0.430787 0.082997
2.81786 0.48345 3.78635 0.384520 -1.261356 -0.219954
5.20724 7.90795 3.72693 1.240267 -0.824122 -0.793613
3.07382 7.06912 2.52612 -1.628231 -0.946964 0.367581
0.93731 5.55468 10.50807 0.308955 0.268614 -0.211921
2.89106 0.42484 6.50939 -0.712167 0.992080 -1.003484
5.00979 7.66414 6.29657 0.608693 -0.778220 0.616234
2.78127 6.98950 5.18966 0.101088 0.411057 -1.344302
1.06109 5.61832 7.80050 -0.943319 4.018440 0.271694
2.66468 0.37205 9.08803 -0.790160 0.328639 -0.340085
5.15389 7.85695 8.95156 1.246229 -0.898806 1.200133
2.91520 7.08501 7.85227 -0.910206 0.372111 -0.448915
5.13379 0.88817 5.06108 0.559547 0.232729 0.772359
7.55182 4.97969 0.99741 -0.313470 -0.543995 0.109162
9.11370 3.41949 1.21458 1.325373 -0.974723 -1.067886
6.70742 2.66336 10.45710 -2.080711 -1.042812 1.604517
5.34782 1.10813 2.46685 -0.419638 -1.073446 -0.979876
7.83401 5.13693 3.61992 -0.452880 0.625220 0.826036
8.96690 3.24341 3.80229 1.729861 -0.544540 0.052775
6.66064 2.92717 2.44864 1.653024 1.134439 0.060242
4.83335 0.96460 10.24796 1.735190 0.162608 1.654819
7.62438 4.94869 6.24119 -0.461949 0.818618 -0.132459
9.20153 3.49113 6.44285 1.508233 -1.060856 -0.331006
6.66211 2.71457 5.16113 -0.026067 0.746897 -0.310351
5.27716 1.14722 7.74867 0.483681 -0.583309 -0.210589
7.70008 5.11035 8.99024 0.921367 0.484783 0.500924
9.12207 3.43737 9.10299 1.176015 0.143867 0.698944
6.75344 3.00090 7.69428 -0.925473 -1.912092 0.590472
5.16826 5.23859 5.15019 -1.513571 -1.855675 -1.418350
7.69659 8.77848 0.56059 -1.170438 0.277399 0.676258
1.04909 7.90518 1.22084 -0.809030 0.566328 0.433964
6.93749 6.93388 10.37645 -0.751869 -0.723136 -0.259344
6.01364 6.05583 2.45766 -0.944981 -0.120022 -1.784455
7.43394 0.85633 3.84709 1.150842 -0.884003 0.788627
0.95994 7.89421 3.92321 -0.580518 1.140389 -0.933911
7.89230 7.79470 2.72791 -0.803500 0.963691 -1.964401
5.04717 5.22553 10.55351 -0.040843 -0.875828 0.024872
7.36379 0.67078 6.42629 -0.862862 1.384483 -0.424454
9.37195 7.59152 6.09757 0.252576 -0.090253 -1.033103
7.03824 7.02625 5.08132 0.239112 0.443947 -0.185720
6.06341 5.88802 7.63497 -0.492863 1.330216 -0.732317
7.46027 0.90209 9.13873 -0.737403 1.317832 0.755358
9.57732 7.94725 9.38207 1.493697 -0.399544 0.608913
7.66471 7.80323 7.93879 -2.325332 -2.474761 0.001109
7.24531 8.12112 10.64343 0.103001 0.090384 0.422064
1.30788 4.74482 7.93938 1.052563 -3.683403 0.106496
7.83968 1.02459 1.54586 0.191028 0.294880 0.318214
1.09472 8.46936 7.44745 -0.630958 0.324534 0.733297
4.76526 4.76349 2.64522 0.072423 0.009538 -0.768945
4.76560 4.98659 7.81879 -1.066568 -1.630290 0.287641
7.55723 8.32487 1.72053 -0.174255 -0.564858 -1.021896
8.53169 7.18617 6.39069 -0.177233 -0.065091 0.006429
-----------------------------------------------------------------------------------
total drift: 0.031180 -0.001257 0.038109
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.1275203928 eV
energy without entropy= -741.1529862885 energy(sigma->0) = -741.13600902
d Force =-0.5063141E-01[-0.123E+02, 0.122E+02] d Energy =-0.9801463E-01 0.474E-01
d Force =-0.2918427E+02[-0.118E+03, 0.601E+02] d Ewald =-0.5244993E+02 0.233E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 731710 2
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 4255 -------------------------------------------
RANDOM_SEED = 569612804 732352 2
--------------------------------------- Ionic step 4256 -------------------------------------------
RANDOM_SEED = 569612804 732994 2
--------------------------------------- Ionic step 4257 -------------------------------------------
RANDOM_SEED = 569612804 733636 2
--------------------------------------- Ionic step 4258 -------------------------------------------
RANDOM_SEED = 569612804 734278 2
--------------------------------------- Ionic step 4259 -------------------------------------------
RANDOM_SEED = 569612804 734920 2
--------------------------------------- Ionic step 4260 -------------------------------------------
RANDOM_SEED = 569612804 735562 2
--------------------------------------- Ionic step 4261 -------------------------------------------
RANDOM_SEED = 569612804 736204 2
--------------------------------------- Ionic step 4262 -------------------------------------------
RANDOM_SEED = 569612804 736846 2
--------------------------------------- Ionic step 4263 -------------------------------------------
RANDOM_SEED = 569612804 737488 2
--------------------------------------- Ionic step 4264 -------------------------------------------
--------------------------------------------
Iteration 4264( 1) number of electron 520.0000083 magnetization
--------------------------------------------
Iteration 4264( 2) number of electron 520.0000083 magnetization
--------------------------------------------
Iteration 4264( 3) number of electron 520.0000083 magnetization
--------------------------------------------
Iteration 4264( 4) number of electron 520.0000300 magnetization
--------------------------------------------
Iteration 4264( 5) number of electron 520.0000297 magnetization
--------------------------------------------
Iteration 4264( 6) number of electron 520.0000296 magnetization
--------------------------------------------
Iteration 4264( 7) number of electron 520.0000297 magnetization
--------------------------------------------
Iteration 4264( 8) number of electron 520.0000297 magnetization
--------------------------------------------
Iteration 4264( 9) number of electron 520.0000297 magnetization
--------------------------------------------
Iteration 4264( 10) number of electron 520.0000297 magnetization
--------------------------------------------
Iteration 4264( 11) number of electron 520.0000297 magnetization
--------------------------------------------
Iteration 4264( 12) number of electron 520.0000297 magnetization
--------------------------------------------
Iteration 4264( 13) number of electron 520.0000297 magnetization
--------------------------------------------
Iteration 4264( 14) number of electron 520.0000297 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 10.6357267 -4.1960478 10.6305662 4.9848319 -0.4356829 8.4471532
in kB 19.8807168 -7.8434168 19.8710706 9.3178430 -0.8143956 15.7897496
external PRESSURE = 10.6361235 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.47 kB
total pressure = 18.11 kB
Total+kin. 26.461 0.025 27.842 9.804 -1.213 17.105
energy-cutoff : 400.00
volume of cell : 857.13
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.82653 4.10293 10.51102 -0.434379 -0.675279 0.742364
1.49230 1.87209 1.12387 0.258856 -0.029320 0.393325
3.64121 3.89932 2.59229 0.250988 -0.753183 -1.072816
1.46430 1.79044 3.80786 0.990249 0.846927 0.852012
3.96512 4.08876 5.21503 0.555889 0.208694 -0.734041
1.68908 1.82438 6.51443 -2.781560 0.178893 -0.704838
3.76678 3.87322 7.85750 0.857967 1.334323 -0.216188
1.64060 1.95762 9.09315 -0.941275 -1.270948 0.996576
4.59946 8.83629 10.46697 0.532809 0.342194 -1.297031
1.93066 6.25824 1.15967 0.100551 -0.105530 0.321853
4.10670 8.37707 2.44374 1.469047 -1.835177 0.328277
2.02184 6.41277 3.86151 -1.762134 -2.003561 -3.130443
4.68532 8.90956 5.11324 -0.158930 -1.584279 -0.590340
1.95330 6.21231 6.36228 -0.552243 0.330712 0.815140
4.10127 8.35639 7.75775 0.043452 -0.749775 2.256690
1.98716 6.34894 9.23056 -1.022482 0.287944 0.025013
8.62532 4.58612 10.45843 1.320208 0.314569 -0.137129
5.74500 2.08541 1.12862 -2.197586 -1.462563 1.419409
8.05106 4.03981 2.45163 0.224140 -0.150607 -0.574068
5.98012 1.99161 3.72080 -0.086735 -0.345139 1.210979
8.73243 4.47987 5.02954 -1.237514 0.368945 1.710628
5.91066 1.91185 6.37763 0.712097 -0.272135 1.389458
8.13216 3.95734 7.74432 -1.744600 -0.697455 -2.300095
5.87507 1.91396 9.13373 -0.160126 -0.728548 0.541142
9.29406 9.12375 10.62919 -1.523245 -0.003473 -0.226602
5.83432 6.03503 0.84110 2.095059 2.007052 1.474243
9.25858 9.00535 2.62766 -1.972037 1.495739 -0.399789
6.83782 7.00373 3.49015 -1.718951 -1.383911 -0.757372
9.17571 9.13227 5.22801 -1.422846 -1.789083 0.587895
6.09600 6.27792 6.08578 -0.205296 -1.208858 -0.129745
8.81801 9.02677 8.04502 -0.063126 -1.808717 -1.131382
6.80645 6.60385 8.77085 -0.095680 1.359266 -0.827607
0.62115 0.90303 5.26214 2.771522 1.438065 -0.658832
2.85754 4.74217 1.21966 -0.155383 0.451805 -1.107840
4.42828 3.07966 1.13547 -1.435715 -0.804922 -0.594936
2.33489 2.69205 10.44435 0.818785 -0.231471 0.599658
0.72525 1.03612 2.52033 -0.227847 -1.083132 -0.349828
3.05202 4.80021 3.89909 -0.966935 0.426065 0.419441
4.44134 2.92861 3.90758 0.142113 1.170037 -0.512998
2.26728 2.65928 2.47347 1.170146 -0.037925 0.550105
0.71548 1.07089 10.49481 -0.342342 0.786503 0.332833
2.84347 4.74851 6.46923 1.517734 -0.551254 -0.162271
4.46082 2.96942 6.48887 0.049450 1.363480 -0.948312
2.35337 2.40206 5.08460 0.112327 1.139493 0.473058
0.78229 1.32514 7.85779 -0.723794 -0.156991 -0.553704
2.81949 4.74857 9.25846 1.210496 0.294081 -0.573824
4.57379 3.07149 9.17296 -0.778787 0.682653 0.660571
2.47679 2.74002 7.77425 0.096385 0.018198 1.015168
1.01287 5.35155 5.08924 0.440344 0.723123 -0.815463
2.81026 0.42050 1.12839 -1.131603 0.559132 -0.457008
5.07148 7.70031 1.09199 -0.977457 0.069155 -1.264992
2.78420 7.03166 10.50838 1.396787 -0.096541 0.729386
1.05417 5.81963 2.46431 -0.199634 -0.603819 1.819010
2.90820 0.39900 3.65595 -1.852911 1.094591 2.116367
5.31488 7.88657 3.68566 -0.864593 0.814110 0.572165
2.98417 7.08737 2.55682 0.888879 0.802591 -0.755825
0.95318 5.55383 10.46935 -1.839498 -0.747501 1.108933
2.73445 0.43081 6.46494 1.324561 -0.310806 -0.418936
4.95188 7.68646 6.39996 0.464308 1.280661 -1.624152
2.80995 7.01063 5.14853 0.122727 0.031963 1.670586
1.04762 5.63264 7.87343 0.038792 -1.692963 -0.987821
2.66697 0.37571 9.08940 0.642431 0.520616 0.325323
5.21576 7.90079 9.04123 -1.464142 -0.033187 -0.286763
2.78897 7.12245 7.82918 0.805991 0.070076 -0.400908
5.16937 0.84978 5.13786 -0.049263 0.681478 -0.015343
7.48122 4.94017 1.00841 0.641571 -0.551482 0.263941
9.16560 3.39460 1.19833 -1.215486 1.147456 -0.749686
6.56593 2.63580 10.54646 2.804705 1.796134 -2.660627
5.35355 1.12422 2.39339 0.089362 -0.525425 0.672871
7.72771 5.16139 3.71338 0.938464 -0.442611 -0.022871
9.13346 3.33278 3.82076 -0.886547 0.271392 -0.592324
6.70776 2.98741 2.41098 0.837553 -0.012607 0.908488
4.96920 0.98821 10.45802 -0.448004 0.583190 -0.952117
7.68275 5.05290 6.36821 0.451401 0.124064 -0.898726
9.21328 3.40459 6.38590 0.510259 0.725077 0.983296
6.56762 2.75970 5.09315 0.442326 0.223114 -0.608541
5.33455 1.07311 7.78811 -0.617194 0.419379 -0.695071
7.63032 5.08678 8.98681 0.764984 -0.293632 0.581726
9.14467 3.52013 9.18510 0.410542 -0.402572 -0.738157
6.83513 2.90698 7.54393 0.168776 0.489921 2.569358
5.12110 5.32074 5.24557 -0.101497 -0.940836 -0.198676
7.59061 8.75174 0.52961 1.379541 -0.605564 -1.649109
0.94993 8.00596 1.24816 1.171250 -1.305315 1.022238
6.85597 6.79631 10.33787 0.519512 0.737155 1.645164
5.97025 6.07168 2.42944 1.324313 0.352431 0.743328
7.46640 0.81873 3.92198 0.164039 0.316152 -0.683395
0.93825 7.88336 3.88223 0.885310 0.100050 1.065420
7.84091 7.96227 2.68093 -0.518116 -1.472797 -0.208109
5.06047 5.22231 10.57956 -1.620350 -1.242374 -1.616126
7.35187 0.66420 6.42307 0.436155 -0.171362 0.567562
9.41699 7.56512 6.11162 0.708167 0.977328 -0.891241
7.06044 7.14454 5.09228 0.485177 0.086299 0.545059
5.90958 5.99222 7.63166 0.011881 0.001099 0.515461
7.40146 1.01046 9.14415 1.522215 -0.886262 0.366342
9.64526 7.98993 9.50778 -0.332525 0.355312 -0.690795
7.68475 7.71860 7.98836 0.537773 -0.061742 -0.149369
7.26953 8.06678 10.57027 0.110844 0.507110 1.088345
1.21547 4.60540 7.84632 0.033605 1.947078 0.297874
7.66481 0.98830 1.63559 0.820031 0.023648 0.189742
1.21481 8.41024 7.64350 -1.009101 0.527016 -0.443846
4.80172 4.67342 2.37729 0.189752 0.406376 0.678442
4.70333 4.97970 7.97305 -1.009353 -0.964417 -0.394856
7.59121 8.33337 1.59884 -0.689941 -0.214299 -1.019242
8.59364 7.30626 6.58216 -0.246605 -0.320105 0.413049
-----------------------------------------------------------------------------------
total drift: -0.000769 -0.011548 -0.006809
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.1389122871 eV
energy without entropy= -741.1768198723 energy(sigma->0) = -741.15154815
d Force =-0.1699538E+00[-0.121E+02, 0.118E+02] d Energy = 0.1139189E-01-0.181E+00
d Force =-0.5498245E+02[-0.142E+03, 0.319E+02] d Ewald =-0.7684080E+02 0.219E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 738130 2
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 4265 -------------------------------------------
RANDOM_SEED = 569612804 738772 2
--------------------------------------- Ionic step 4266 -------------------------------------------
RANDOM_SEED = 569612804 739414 2
--------------------------------------- Ionic step 4267 -------------------------------------------
RANDOM_SEED = 569612804 740056 2
--------------------------------------- Ionic step 4268 -------------------------------------------
RANDOM_SEED = 569612804 740698 2
--------------------------------------- Ionic step 4269 -------------------------------------------
RANDOM_SEED = 569612804 741340 2
--------------------------------------- Ionic step 4270 -------------------------------------------
RANDOM_SEED = 569612804 741982 2
--------------------------------------- Ionic step 4271 -------------------------------------------
RANDOM_SEED = 569612804 742624 2
--------------------------------------- Ionic step 4272 -------------------------------------------
RANDOM_SEED = 569612804 743266 2
--------------------------------------- Ionic step 4273 -------------------------------------------
RANDOM_SEED = 569612804 743908 2
--------------------------------------- Ionic step 4274 -------------------------------------------
--------------------------------------------
Iteration 4274( 1) number of electron 520.0000297 magnetization
--------------------------------------------
Iteration 4274( 2) number of electron 520.0000297 magnetization
--------------------------------------------
Iteration 4274( 3) number of electron 520.0000297 magnetization
--------------------------------------------
Iteration 4274( 4) number of electron 520.0000282 magnetization
--------------------------------------------
Iteration 4274( 5) number of electron 520.0000279 magnetization
--------------------------------------------
Iteration 4274( 6) number of electron 520.0000276 magnetization
--------------------------------------------
Iteration 4274( 7) number of electron 520.0000277 magnetization
--------------------------------------------
Iteration 4274( 8) number of electron 520.0000277 magnetization
--------------------------------------------
Iteration 4274( 9) number of electron 520.0000278 magnetization
--------------------------------------------
Iteration 4274( 10) number of electron 520.0000278 magnetization
--------------------------------------------
Iteration 4274( 11) number of electron 520.0000278 magnetization
--------------------------------------------
Iteration 4274( 12) number of electron 520.0000278 magnetization
--------------------------------------------
Iteration 4274( 13) number of electron 520.0000278 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 1.7590380 -11.9282646 -20.8096151 -7.6246165 1.2125864 0.6456047
in kB 3.2774771 -22.2249965 -38.7729178 -14.2063477 2.2593168 1.2029043
external PRESSURE = -19.2401457 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.82 kB
total pressure = -11.42 kB
Total+kin. 11.519 -13.832 -31.955 -13.451 2.596 1.016
energy-cutoff : 400.00
volume of cell : 859.90
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78383 4.14257 10.56538 0.319640 -0.459002 -1.825718
1.46694 1.94706 1.16010 0.703908 -0.374834 0.093811
3.61374 3.89441 2.62600 0.192113 1.470088 -0.974511
1.49032 1.86441 3.85971 0.940574 -0.645522 -0.257427
3.99090 4.11773 5.21891 -0.399865 1.148055 -1.521657
1.63917 1.84179 6.52126 -0.629047 0.155905 -0.509967
3.75724 3.94273 7.84083 0.474770 -0.040153 0.669691
1.58366 1.86962 9.13595 -0.324862 0.649372 -0.039101
4.65132 8.89261 10.45590 0.054885 0.675571 0.278106
1.92491 6.24909 1.09599 -0.850067 0.909006 2.460801
4.13175 8.36215 2.41276 1.236702 1.415332 0.447844
2.01546 6.31689 3.77454 0.076518 0.561960 1.516269
4.67557 8.91630 5.10264 0.618429 0.979608 -0.578334
2.01336 6.20962 6.42842 -1.011357 0.192609 -2.494591
4.08577 8.33848 7.80302 1.043020 1.293015 -0.127882
1.93556 6.41646 9.24490 -0.624834 0.357999 -0.002601
8.61289 4.59197 10.49409 0.594210 -0.971696 -1.699089
5.63993 2.06270 1.15765 1.480843 0.874640 -2.871074
8.08728 4.02822 2.49724 -0.722996 0.817220 -1.065689
5.96881 2.00969 3.73627 0.492957 -0.325239 2.170391
8.74421 4.47820 5.09129 -0.800823 1.687356 0.341448
5.91458 2.00618 6.46105 0.328146 -1.687070 -1.491080
8.08902 3.90587 7.66528 -0.260595 1.452888 1.018636
5.91339 1.90852 9.19718 -0.377084 0.001448 -0.686314
9.29174 9.23641 10.72124 0.111429 0.395385 -0.079433
5.91529 6.04924 0.88041 0.130722 0.032452 -1.268177
9.20033 9.01796 2.66211 -1.278495 0.373819 -1.571302
6.81416 6.94608 3.49652 0.120767 0.216881 0.013448
9.20945 9.08064 5.23064 -0.193570 0.598173 -0.319758
6.09159 6.36791 6.12470 -0.029736 -0.861793 -2.060009
8.82818 8.94016 8.04716 -0.829599 1.287823 0.946763
6.77016 6.59037 8.81973 0.613212 0.913667 0.562184
0.73063 0.95009 5.16975 -0.476879 0.471707 0.873930
2.83228 4.78094 1.16844 -0.227803 0.140537 -0.260231
4.31322 3.07862 1.15511 0.908603 -0.542016 0.124562
2.31030 2.71505 10.49687 0.605715 0.270812 -0.092969
0.68582 1.12926 2.46177 0.297034 -1.076540 1.092160
2.90823 4.84391 3.89870 1.350350 -0.720596 -0.228046
4.36287 3.02646 3.89707 1.839304 -0.382952 0.179452
2.32891 2.68117 2.54916 -0.242037 -0.254609 -0.893082
0.77760 1.08255 10.52977 -0.921908 0.360804 0.208559
2.91224 4.78250 6.41391 0.700910 -0.872505 1.154534
4.60549 3.12536 6.45270 -1.252188 0.044343 0.550686
2.33409 2.61153 5.15058 -0.490269 -0.412679 0.536824
0.70299 1.27192 7.80747 0.727757 -0.537487 0.919810
2.80205 4.75672 9.18686 0.163737 1.367499 0.751825
4.61116 3.21072 9.20602 -0.616546 -0.758593 0.372105
2.45712 2.70916 7.83868 0.676123 0.137139 -0.268596
1.02747 5.34270 5.08755 -0.669923 0.183215 -0.076141
2.82016 0.42977 1.07841 -0.618731 0.685591 0.809488
5.11347 7.77594 1.01589 -0.128054 -1.052430 0.091913
2.80294 7.02498 10.51565 0.422865 -0.121956 -0.541522
1.08546 5.83470 2.50924 -0.362045 -0.660261 -0.870564
2.77033 0.39985 3.80156 -0.293050 0.592259 -0.667088
5.25716 7.94779 3.69656 -0.077033 0.105474 0.127839
3.03288 7.20094 2.40180 -1.710072 -2.444713 1.092121
0.85196 5.58386 10.54828 -0.045537 0.084829 -0.431301
2.81179 0.43363 6.46465 -0.627584 0.764748 0.527466
5.09705 7.86963 6.36185 0.177612 -1.814762 0.659353
2.75019 7.03376 5.15925 0.619087 -0.605539 0.307231
1.04037 5.63394 7.82326 0.322766 0.394665 1.449711
2.76575 0.49539 9.14916 -0.241722 -0.765877 -0.806107
5.16192 7.90209 9.08571 -0.114055 -0.310559 -0.072261
2.86356 7.11112 7.79875 -0.062134 0.251625 0.540460
5.19452 0.96951 5.16006 -1.330845 -0.331065 -0.998625
7.44697 4.86044 0.97050 -1.081938 0.977476 1.648674
9.09308 3.45670 1.18634 1.318723 -0.129135 -0.601903
6.68366 2.69967 10.47313 -0.942209 0.140815 2.620480
5.33075 1.11628 2.45234 -0.103443 0.188177 -0.183069
7.73543 5.20014 3.70666 0.709678 -0.231554 0.260575
9.14591 3.43569 3.76502 -0.103004 -0.739561 0.964162
6.80404 2.96459 2.42918 -1.597304 -1.038723 0.628105
5.02307 1.07645 10.52566 -0.674906 0.041997 -0.960468
7.68556 5.07898 6.36415 -0.334362 -0.289522 -0.143366
9.23158 3.44635 6.50893 0.211958 0.200224 -1.545999
6.59474 2.83948 5.04361 0.587525 -0.248351 0.897420
5.24602 1.06808 7.81924 1.242105 1.609980 0.217366
7.69127 5.10739 9.00863 -0.830276 0.565100 -0.585747
9.12761 3.52944 9.11820 0.984805 -0.569151 0.785809
6.83045 2.85717 7.63502 0.055184 0.410959 1.535627
5.12610 5.36761 5.22773 0.777713 0.467425 0.165405
7.66112 8.75500 0.36618 0.060084 -2.120747 -0.233884
0.88273 7.90266 1.27844 0.998900 0.424402 -0.144702
6.98471 6.83192 10.45812 -0.125758 -0.573336 -2.186060
5.97738 6.07053 2.46173 -0.375502 -0.364161 -0.646020
7.48904 0.81546 3.83484 -0.143186 0.257197 0.735300
1.00212 7.97917 3.93458 -0.064431 -0.929609 -1.616367
7.71369 7.89664 2.52833 1.145693 -0.283062 0.851744
5.04662 5.29424 10.51011 0.031198 0.318612 1.160066
7.37912 0.66146 6.34867 0.158088 -0.002755 2.106212
9.42705 7.54445 6.09176 0.949263 0.374176 -1.081894
7.08963 7.24303 5.07086 -0.260640 -0.970714 0.985755
5.82127 6.03454 7.65955 1.361961 0.780964 0.713913
7.51017 0.97528 9.21754 -0.177141 -0.058414 -2.028992
9.65035 8.12881 9.52125 1.110609 -1.543252 -1.245794
7.69840 7.69135 7.94828 -0.601961 -0.839425 0.916730
7.70131 7.91839 10.46194 -1.224354 1.007090 1.135244
1.26496 4.73766 8.25131 -0.199833 -0.003951 -0.989980
7.76195 1.07053 1.42945 0.660948 -0.539593 0.518590
1.10522 8.33396 7.47737 0.634305 0.260759 0.003576
4.69738 4.86115 2.60687 -0.433256 -0.702709 -0.492961
4.71334 5.00869 7.80854 -1.417211 -1.100671 0.294598
7.65809 8.18803 1.30659 -0.775211 0.507074 0.155787
8.74474 7.35957 6.75820 -1.025858 -0.555340 0.176400
-----------------------------------------------------------------------------------
total drift: 0.010322 -0.016243 0.029507
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.3330172882 eV
energy without entropy= -741.3449857623 energy(sigma->0) = -741.33700678
d Force = 0.4281039E+00[-0.990E+01, 0.108E+02] d Energy = 0.1941050E+00 0.234E+00
d Force = 0.5993180E+02[ 0.123E+01, 0.119E+03] d Ewald = 0.3377146E+02 0.262E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 744550 2
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 4275 -------------------------------------------
RANDOM_SEED = 569612804 745192 2
--------------------------------------- Ionic step 4276 -------------------------------------------
RANDOM_SEED = 569612804 745834 2
--------------------------------------- Ionic step 4277 -------------------------------------------
RANDOM_SEED = 569612804 746476 2
--------------------------------------- Ionic step 4278 -------------------------------------------
RANDOM_SEED = 569612804 747118 2
--------------------------------------- Ionic step 4279 -------------------------------------------
RANDOM_SEED = 569612804 747760 2
--------------------------------------- Ionic step 4280 -------------------------------------------
RANDOM_SEED = 569612804 748402 2
--------------------------------------- Ionic step 4281 -------------------------------------------
RANDOM_SEED = 569612804 749044 2
--------------------------------------- Ionic step 4282 -------------------------------------------
RANDOM_SEED = 569612804 749686 2
--------------------------------------- Ionic step 4283 -------------------------------------------
RANDOM_SEED = 569612804 750328 2
--------------------------------------- Ionic step 4284 -------------------------------------------
--------------------------------------------
Iteration 4284( 1) number of electron 520.0000278 magnetization
--------------------------------------------
Iteration 4284( 2) number of electron 520.0000278 magnetization
--------------------------------------------
Iteration 4284( 3) number of electron 520.0000278 magnetization
--------------------------------------------
Iteration 4284( 4) number of electron 520.0000408 magnetization
--------------------------------------------
Iteration 4284( 5) number of electron 520.0000404 magnetization
--------------------------------------------
Iteration 4284( 6) number of electron 520.0000403 magnetization
--------------------------------------------
Iteration 4284( 7) number of electron 520.0000404 magnetization
--------------------------------------------
Iteration 4284( 8) number of electron 520.0000404 magnetization
--------------------------------------------
Iteration 4284( 9) number of electron 520.0000404 magnetization
--------------------------------------------
Iteration 4284( 10) number of electron 520.0000404 magnetization
--------------------------------------------
Iteration 4284( 11) number of electron 520.0000404 magnetization
--------------------------------------------
Iteration 4284( 12) number of electron 520.0000404 magnetization
--------------------------------------------
Iteration 4284( 13) number of electron 520.0000404 magnetization
--------------------------------------------
Iteration 4284( 14) number of electron 520.0000404 magnetization
--------------------------------------------
Iteration 4284( 15) number of electron 520.0000404 magnetization
--------------------------------------------
Iteration 4284( 16) number of electron 520.0000404 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -8.0345939 -13.2294255 -21.2722411 -5.5201796 2.4511531 5.5174946
in kB -14.9365233 -24.5938531 -39.5456608 -10.2621605 4.5567587 10.2571689
external PRESSURE = -26.3586791 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.47 kB
total pressure = -19.89 kB
Total+kin. -9.575 -17.325 -32.766 -10.442 4.659 10.101
energy-cutoff : 400.00
volume of cell : 861.84
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.72642 4.06463 10.47686 0.643236 1.463659 1.728804
1.49520 1.92387 1.17213 0.639290 0.680164 1.224478
3.60628 3.90994 2.54162 1.651531 0.168593 -1.170410
1.60206 1.83469 3.89878 -1.622799 -0.070222 -1.689107
4.00983 4.20575 5.12734 0.666688 -0.154872 1.646255
1.55740 1.91118 6.48391 -0.186709 -0.360007 1.700112
3.79087 3.94863 7.90478 -0.845798 -0.143088 -0.129921
1.55113 1.91484 9.14692 0.944482 1.477139 -0.727693
4.61989 8.90561 10.39149 1.064841 -0.673032 2.403597
1.91858 6.23155 1.15304 0.399382 1.052433 -0.422616
4.13193 8.36601 2.40780 -0.580154 -0.793441 0.368598
1.93438 6.26000 3.79091 1.188191 1.211380 0.085878
4.66167 8.96731 5.11040 -0.548308 -0.573404 0.103949
2.01162 6.17766 6.35813 -0.008549 0.225205 1.481622
4.16653 8.38722 7.80230 -0.199864 -0.314703 0.227942
1.94882 6.47587 9.27556 0.622048 -0.264638 -0.604636
8.65070 4.54071 10.40293 -0.096627 0.977340 1.846244
5.66407 2.12510 1.13639 0.747470 -0.839852 1.878566
8.06830 4.07054 2.46877 -0.453287 -1.624139 -0.591664
5.97449 1.99732 3.93953 0.317235 0.848300 -3.683425
8.74202 4.50963 5.07962 -1.630937 -1.094841 0.638762
5.89734 2.03326 6.46976 0.514904 0.148874 0.530094
8.00171 3.91194 7.64819 1.831496 1.898144 1.217585
5.99013 1.91836 9.19586 -0.800944 0.834900 0.334703
9.38151 9.25002 10.73236 -0.970711 -2.605702 -1.462855
5.91847 6.07432 0.89066 0.097988 -0.963708 -1.494178
9.13746 9.02399 2.62423 -0.577590 0.189529 -0.520685
6.81559 6.92003 3.48564 0.946757 0.930105 0.560130
9.17257 9.11858 5.20535 1.222197 0.116672 0.906449
6.10275 6.36436 6.09023 -0.473030 -1.383886 1.964593
8.79602 8.97650 7.99764 1.392081 -1.807779 -0.581013
6.74261 6.70432 8.83444 -1.535772 -1.489988 -0.267223
0.67733 0.96933 5.20680 0.257806 0.280118 0.521270
2.83531 4.78418 1.15202 0.110777 -0.790755 0.050492
4.29618 2.94646 1.14400 -0.901379 2.360192 -0.539894
2.36217 2.74321 10.54982 -0.371144 -1.278596 -1.106162
0.72260 1.11454 2.51187 0.203438 0.136569 0.137379
3.01552 4.80880 3.87370 -1.557029 1.200625 0.314202
4.46134 3.06588 3.95556 0.861064 -0.046582 -0.282551
2.38406 2.71512 2.50221 -1.658755 -1.366567 0.879129
0.67327 1.19936 10.59918 0.763141 -0.044759 -1.170644
3.03576 4.78820 6.46535 -1.628447 0.934055 -0.727896
4.64686 3.26117 6.53433 0.149261 -1.031254 -0.913582
2.29317 2.67857 5.16674 0.558278 -0.901851 0.484593
0.75935 1.25762 7.82948 0.422541 0.833890 1.194579
2.75994 4.83234 9.25205 0.586058 -0.540337 0.368484
4.56923 3.13963 9.30061 -0.019620 0.562685 -1.378291
2.50705 2.71543 7.85371 0.078283 -0.074994 -0.315651
0.93364 5.40239 5.12683 1.928374 0.335603 -0.681898
2.77054 0.43882 1.14066 0.163470 0.037143 -0.527371
5.03016 7.68107 0.98666 0.262786 1.372443 0.298440
2.87764 7.04403 10.52673 -1.077476 -0.248291 0.969889
1.06265 5.70926 2.49912 -0.684305 -0.265729 0.071624
2.66214 0.40133 3.84672 1.503414 -0.180185 -0.278225
5.28282 8.02430 3.71426 -0.776488 -0.195056 -0.032555
2.94403 7.08670 2.46902 1.143521 0.517646 0.391007
0.85868 5.58941 10.52612 -0.514064 0.500508 0.217639
2.73240 0.41324 6.50539 1.645034 0.284716 -1.079837
5.21587 7.85838 6.38811 -1.451378 0.917289 -0.357721
2.80119 6.94424 5.12407 -0.432707 -0.088170 -0.130357
1.07933 5.72782 7.87260 -0.115158 0.295182 -0.053704
2.80848 0.45014 9.13912 -1.450935 0.441613 -0.743489
5.22056 7.83093 9.14956 -0.694326 0.916988 -1.362440
2.95133 7.18555 7.81675 -0.766874 -0.616919 -0.099988
5.08576 1.05892 5.05226 0.075618 -0.651846 2.468578
7.42705 4.88883 1.09891 0.203928 0.858445 -1.238612
9.12682 3.49536 1.08287 0.588005 -0.611227 1.752273
6.72020 2.75493 10.64183 -0.536255 -1.301718 -1.080098
5.29973 1.15929 2.50034 0.451063 -0.268874 -1.096121
7.86162 5.20341 3.71156 -1.024084 0.743322 0.221322
9.13990 3.36359 3.91276 -0.069283 -0.128200 -1.601837
6.74228 2.89627 2.56151 1.217199 1.374624 -0.235622
4.95447 1.12883 10.40930 0.894902 -1.376575 0.757766
7.66313 5.00322 6.37495 -0.280659 0.850121 -0.952989
9.21873 3.44140 6.49868 -0.146484 0.377658 0.009750
6.73315 2.84455 5.19510 -1.120663 -1.187328 0.416127
5.27507 1.17458 7.79058 -0.058739 -0.343821 0.401782
7.73789 5.05058 9.01619 -0.903599 0.403656 -1.061086
9.27207 3.54018 9.14117 0.086589 -0.839482 -0.155417
6.78149 2.89776 7.81271 -0.429637 -0.300659 0.365024
5.21604 5.37126 5.20338 0.042954 0.313687 -0.681653
7.71496 8.72250 0.33552 -0.813676 0.883436 -0.330210
0.88009 7.91753 1.25982 1.385396 -0.038994 -0.559854
7.01958 6.73832 10.37374 0.030660 0.588420 3.075087
5.91435 6.06242 2.50092 0.019088 0.287239 -0.086557
7.44975 0.82920 3.92863 -0.259095 -0.378262 -0.004657
1.01240 8.00289 3.80161 -0.419955 -1.074470 1.805322
7.76855 7.87358 2.56679 -0.366073 -0.159799 0.490685
4.97457 5.35124 10.62975 -0.037406 -1.468761 0.106582
7.43061 0.72210 6.49736 -1.372015 0.131435 -1.037051
9.43011 7.57862 6.15027 -0.356096 0.611787 -1.119295
7.13517 7.18210 5.10737 0.156029 -0.274867 -0.756338
5.92110 6.00806 7.68705 0.090247 -0.268258 -1.866497
7.50348 0.97916 9.15251 0.063883 0.311680 0.679560
0.86066 7.87074 9.38724 -0.958090 1.308815 1.099642
7.61096 7.72156 8.05827 2.829407 2.513925 -1.304126
7.65497 7.89759 10.56640 -0.878908 -0.821988 0.209978
0.97709 4.80758 8.26789 0.557903 0.096788 -0.812155
7.84122 1.05197 1.51446 -0.172539 -0.220886 0.123526
1.16874 8.58333 7.33337 -0.817948 -0.288247 0.944178
4.76168 4.74500 2.54858 -0.211629 -0.391598 -0.570309
4.46753 5.14156 8.07577 0.718073 0.021024 0.030787
7.35995 8.58377 1.28166 0.468451 -0.658848 0.187908
8.56824 7.12314 6.31801 0.446025 0.046556 -0.217345
-----------------------------------------------------------------------------------
total drift: -0.011512 -0.009735 -0.002547
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.2589881806 eV
energy without entropy= -741.2845046421 energy(sigma->0) = -741.26749367
d Force = 0.2200814E+00[-0.106E+02, 0.111E+02] d Energy =-0.7402911E-01 0.294E+00
d Force = 0.9549156E+01[-0.538E+02, 0.729E+02] d Ewald =-0.8433839E+01 0.180E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 750970 2
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 4285 -------------------------------------------
RANDOM_SEED = 569612804 751612 2
--------------------------------------- Ionic step 4286 -------------------------------------------
RANDOM_SEED = 569612804 752254 2
--------------------------------------- Ionic step 4287 -------------------------------------------
RANDOM_SEED = 569612804 752896 2
--------------------------------------- Ionic step 4288 -------------------------------------------
RANDOM_SEED = 569612804 753538 2
--------------------------------------- Ionic step 4289 -------------------------------------------
RANDOM_SEED = 569612804 754180 2
--------------------------------------- Ionic step 4290 -------------------------------------------
RANDOM_SEED = 569612804 754822 2
--------------------------------------- Ionic step 4291 -------------------------------------------
--------------------------------------------
Iteration 4291( 1) number of electron 520.0000404 magnetization
--------------------------------------------
Iteration 4291( 2) number of electron 520.0000404 magnetization
--------------------------------------------
Iteration 4291( 3) number of electron 520.0000404 magnetization
--------------------------------------------
Iteration 4291( 4) number of electron 519.9999950 magnetization
--------------------------------------------
Iteration 4291( 5) number of electron 519.9999950 magnetization
--------------------------------------------
Iteration 4291( 6) number of electron 519.9999950 magnetization
--------------------------------------------
Iteration 4291( 7) number of electron 519.9999950 magnetization
--------------------------------------------
Iteration 4291( 8) number of electron 519.9999950 magnetization
--------------------------------------------
Iteration 4291( 9) number of electron 519.9999950 magnetization
--------------------------------------------
Iteration 4291( 10) number of electron 519.9999950 magnetization
--------------------------------------------
Iteration 4291( 11) number of electron 519.9999950 magnetization
--------------------------------------------
Iteration 4291( 12) number of electron 519.9999950 magnetization
--------------------------------------------
Iteration 4291( 13) number of electron 519.9999950 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -6.3490709 3.0199771 -6.0853538 3.2521664 6.3855127 4.3279168
in kB -11.8012021 5.6133189 -11.3110235 6.0448959 11.8689375 8.0444244
external PRESSURE = -5.8329689 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.59 kB
total pressure = 0.76 kB
Total+kin. -6.545 12.989 -4.166 6.512 12.347 7.728
energy-cutoff : 400.00
volume of cell : 861.97
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.72306 4.08019 10.52661 0.706819 1.191957 -1.532379
1.48907 1.92472 1.20170 0.356311 0.060332 -0.947646
3.62859 3.93066 2.46515 0.483175 -0.684580 1.448075
1.53988 1.82035 3.89115 -0.385800 0.286218 -0.468516
4.04597 4.21887 5.14711 0.142325 -1.095367 0.036781
1.55435 1.93137 6.50213 0.841644 -0.189541 0.032780
3.80184 3.91734 7.90823 -0.710300 0.671493 -0.539806
1.58746 2.02227 9.12854 -0.596944 -0.021831 -0.342037
4.57608 8.89398 10.41177 1.361220 0.896117 2.633899
1.94147 6.19115 1.13670 -1.127278 1.169485 0.199435
4.05001 8.31337 2.44630 1.183540 0.875281 0.207277
1.92588 6.27629 3.75186 0.205219 0.561968 0.594107
4.61808 8.94836 5.12062 0.955331 0.171299 -0.012562
2.01157 6.16561 6.38108 0.442894 1.340050 -1.128145
4.21266 8.41930 7.80640 -1.655595 0.702392 -1.903506
1.97278 6.47893 9.25364 1.417929 0.817441 0.847763
8.64017 4.53586 10.42658 -0.546694 1.331369 2.155199
5.75161 2.21677 1.17804 -0.680543 -0.371063 0.200666
8.05617 4.07265 2.48304 1.243796 -0.024107 -1.017879
6.00453 2.01205 3.88558 -0.430022 -0.623276 -0.323185
8.72905 4.53015 5.07819 -0.923324 0.431858 -0.092733
5.90469 2.00516 6.49116 -1.205123 -1.124753 1.499706
8.01144 3.94413 7.66861 0.206178 1.289682 0.446334
5.97590 1.91624 9.25053 -0.862546 -0.085483 -1.213293
9.37702 9.16083 10.62010 -1.313014 0.023363 1.006554
5.89189 6.04409 0.87498 1.030841 0.141398 -0.003029
9.13038 9.04337 2.61895 0.016514 0.138319 -0.114068
6.79905 6.93502 3.46526 -0.335141 -0.254135 1.009508
9.19146 9.10468 5.27432 0.386231 1.284614 -1.810563
6.11618 6.29665 6.08345 0.870055 0.128225 -0.947123
8.80977 8.96395 7.97299 2.322051 0.980332 -0.189197
6.66200 6.79173 8.83793 1.423854 -0.428256 0.116647
0.66562 1.00616 5.27776 -0.396317 -0.338095 -0.406770
2.82782 4.73486 1.10946 -0.718523 0.024363 0.811961
4.28021 3.02649 1.05817 1.432649 -0.923399 0.477876
2.39923 2.66966 10.42103 -0.184149 -0.052260 2.416494
0.73229 1.15822 2.52289 -0.933647 -1.284574 0.804511
3.08066 4.83343 3.85621 -1.000353 -0.180052 -0.845418
4.64069 3.07323 3.93474 -1.698395 1.394037 -0.667422
2.36083 2.69681 2.54066 0.295828 -0.272768 -0.054243
0.60587 1.21470 10.59999 0.972599 0.444333 -0.641802
2.93634 4.78091 6.38868 0.472384 -0.220238 0.887356
4.68464 3.29680 6.53459 -0.739047 -0.546175 -0.318412
2.27612 2.64629 5.13378 0.760410 -0.219522 0.681642
0.82758 1.32919 7.85274 -1.288651 -0.383550 0.420023
2.78952 4.86516 9.27764 0.259797 -0.079981 -0.266457
4.54272 3.21070 9.30608 0.800353 -0.439679 -1.013522
2.51086 2.74857 7.79712 0.578522 0.358967 0.309456
0.93347 5.48486 5.11268 0.308873 -1.007304 -0.650750
2.73059 0.43604 1.16659 -0.036492 0.415240 -0.359424
4.95957 7.71476 1.04537 1.097447 0.257664 -1.751232
2.83217 7.03195 10.60676 0.049898 -0.260799 -1.077038
1.05221 5.61830 2.44527 0.679590 1.201853 0.525590
2.68032 0.32818 3.93119 -0.798446 0.893635 -2.616893
5.28912 7.99912 3.67473 -0.522602 0.312240 0.424706
2.99975 7.05556 2.50539 -0.982431 -1.055114 -0.136311
0.84537 5.56143 10.50455 -0.117346 0.980654 0.206025
2.78508 0.41656 6.42705 -0.506872 1.292496 1.553408
5.10153 7.88423 6.32888 1.416952 -2.657199 0.922533
2.76538 6.89762 5.07300 0.257458 0.824172 1.364529
1.10270 5.85579 7.86051 0.043693 1.768250 -0.706767
2.75234 0.42892 9.13231 0.165199 -0.695076 -0.219432
5.24869 7.82442 9.07998 -0.421687 0.546407 0.242579
2.92797 7.23208 7.79707 0.049094 -0.802205 0.376133
4.99901 1.08343 5.17525 1.154504 -0.455045 -0.192574
7.41091 4.91075 1.07504 0.872269 -0.997919 -0.578464
9.16115 3.52585 1.19481 0.376923 -0.534905 -0.076106
6.74607 2.67828 10.60427 -0.110053 0.257899 0.015962
5.33029 1.18541 2.33701 0.731531 -0.325066 2.253617
7.86822 5.24219 3.65194 -0.956536 0.384516 0.850277
9.12410 3.39771 3.87633 -0.218966 -0.358249 -0.342706
6.79583 2.98674 2.57325 -0.497973 -0.591287 -0.414540
4.99665 1.06337 10.36047 -0.891976 -1.032192 1.003236
7.64554 5.06567 6.33153 -0.392566 -0.329250 -0.152524
9.18914 3.50599 6.49406 0.472472 -0.339117 0.406021
6.66159 2.77394 5.28155 1.212605 0.356351 -1.624916
5.19212 1.19773 7.84566 0.758111 -0.033584 -0.208039
7.74758 5.08151 8.93985 -0.384172 0.792383 0.369591
9.28136 3.58808 9.21265 0.376588 -1.669859 -1.230741
6.77313 2.90795 7.90423 0.203763 0.017053 -0.766769
5.22590 5.36004 5.12624 0.472544 0.987064 0.263378
7.65622 8.76485 0.37175 1.079196 -2.570282 -0.023775
0.98546 8.00237 1.21411 -0.333910 -0.374111 0.818089
7.09574 6.65178 10.45343 -1.112532 2.448964 -1.040438
5.89078 6.06270 2.45108 0.656598 0.669891 1.441716
7.44337 0.81613 4.03801 -0.274184 -0.102372 -1.822444
0.98803 7.94994 3.78659 -0.241269 0.259694 0.939535
7.79042 7.86344 2.63044 0.515196 0.529403 -1.436312
4.98447 5.32640 10.67439 -1.103446 -1.492827 -1.466266
7.35576 0.65905 6.47759 -0.601272 0.789217 0.968226
9.38553 7.71134 6.09743 0.015346 -2.122633 0.549597
7.20052 7.10043 5.05825 -1.725070 0.054931 0.560881
5.96628 5.99528 7.65016 -0.303318 0.589423 -0.179922
7.52267 0.97010 9.11204 -0.238496 0.233439 1.372472
0.86575 7.87255 9.45391 0.110510 -1.251696 -0.806268
7.72084 7.77615 8.02620 -1.682579 -2.237306 0.613365
7.55215 7.67275 0.07708 -0.527777 0.910513 -0.735938
0.78753 5.14693 8.40005 -1.037602 -2.648957 -0.200154
7.68840 0.99107 1.53663 0.541961 -0.003793 1.277563
1.24966 8.45316 7.53981 -1.251952 0.548179 0.090975
4.80993 4.67897 2.34273 -0.012412 0.089145 0.136428
4.51527 5.10865 8.05401 0.110592 0.238435 -0.289781
7.64287 8.32015 1.36650 -0.613192 0.678830 -0.041846
8.58061 7.44542 6.67111 0.719030 -0.246167 -0.866838
-----------------------------------------------------------------------------------
total drift: -0.012125 0.005832 -0.024443
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.8849218645 eV
energy without entropy= -740.9109390523 energy(sigma->0) = -740.89359426
d Force =-0.6255035E+00[-0.895E+01, 0.770E+01] d Energy =-0.3740663E+00-0.251E+00
d Force =-0.4925400E+02[-0.105E+03, 0.679E+01] d Ewald =-0.4720862E+02-0.205E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 755464 2
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 4292 -------------------------------------------
RANDOM_SEED = 569612804 756106 2
--------------------------------------- Ionic step 4293 -------------------------------------------
RANDOM_SEED = 569612804 756748 2
--------------------------------------- Ionic step 4294 -------------------------------------------
RANDOM_SEED = 569612804 757390 2
--------------------------------------- Ionic step 4295 -------------------------------------------
RANDOM_SEED = 569612804 758032 2
--------------------------------------- Ionic step 4296 -------------------------------------------
RANDOM_SEED = 569612804 758674 2
--------------------------------------- Ionic step 4297 -------------------------------------------
RANDOM_SEED = 569612804 759316 2
--------------------------------------- Ionic step 4298 -------------------------------------------
RANDOM_SEED = 569612804 759958 2
--------------------------------------- Ionic step 4299 -------------------------------------------
RANDOM_SEED = 569612804 760600 2
--------------------------------------- Ionic step 4300 -------------------------------------------
RANDOM_SEED = 569612804 761242 2
--------------------------------------- Ionic step 4301 -------------------------------------------
--------------------------------------------
Iteration 4301( 1) number of electron 519.9999950 magnetization
--------------------------------------------
Iteration 4301( 2) number of electron 519.9999950 magnetization
--------------------------------------------
Iteration 4301( 3) number of electron 519.9999950 magnetization
--------------------------------------------
Iteration 4301( 4) number of electron 520.0000222 magnetization
--------------------------------------------
Iteration 4301( 5) number of electron 520.0000220 magnetization
--------------------------------------------
Iteration 4301( 6) number of electron 520.0000217 magnetization
--------------------------------------------
Iteration 4301( 7) number of electron 520.0000217 magnetization
--------------------------------------------
Iteration 4301( 8) number of electron 520.0000218 magnetization
--------------------------------------------
Iteration 4301( 9) number of electron 520.0000218 magnetization
--------------------------------------------
Iteration 4301( 10) number of electron 520.0000218 magnetization
--------------------------------------------
Iteration 4301( 11) number of electron 520.0000218 magnetization
--------------------------------------------
Iteration 4301( 12) number of electron 520.0000218 magnetization
--------------------------------------------
Iteration 4301( 13) number of electron 520.0000218 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -5.8919051 -9.6768901 -15.4998004 5.8260858 6.2167233 3.6440881
in kB -10.9558917 -17.9940034 -28.8216005 10.8335020 11.5598854 6.7761163
external PRESSURE = -19.2571652 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 8.29 kB
total pressure = -10.96 kB
Total+kin. -3.290 -8.512 -21.086 10.796 10.413 6.797
energy-cutoff : 400.00
volume of cell : 861.63
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.79813 4.14193 10.48289 -1.973248 -1.954004 0.913527
1.44962 1.91214 1.18195 1.431065 -0.655416 0.464150
3.70138 3.91323 2.58015 -0.388894 -0.390913 -1.507941
1.51308 1.85836 3.83857 1.198014 0.913999 2.043955
4.04949 4.16496 5.17527 -0.867199 -0.900385 -0.935579
1.55240 1.86440 6.56827 1.168892 1.867853 -0.853505
3.75717 3.95887 7.83317 -1.158463 -0.690513 -0.120373
1.53841 2.08525 9.19289 -0.370386 -0.083835 -1.230754
4.54530 8.87756 10.49758 0.076281 -0.048205 -0.590762
1.88085 6.19893 1.15226 0.989876 1.510873 -0.639246
4.00139 8.30897 2.51531 1.509282 1.043635 -1.377534
1.92586 6.28086 3.79314 1.652046 1.060141 1.964319
4.61883 8.93860 5.12354 -0.268832 -0.761643 -0.121321
2.03611 6.16251 6.34793 -0.672365 1.330286 0.794485
4.17404 8.43258 7.77789 -0.288298 -1.221423 -0.040355
2.02630 6.48890 9.23749 -0.590627 -0.202996 -0.925807
8.68732 4.63045 10.55542 0.851364 -1.037586 -2.947182
5.76910 2.22748 1.18353 1.505843 -2.044502 1.456170
8.12552 4.11551 2.49102 -0.546945 -1.699530 0.366750
6.01841 1.96603 3.86906 -0.326589 0.267323 -0.572239
8.62371 4.50779 5.08471 1.478674 -0.160270 0.740702
5.88222 1.94279 6.56012 0.480602 0.339538 -1.026352
7.98707 4.04242 7.68843 1.113598 -0.940698 1.252445
5.84565 1.94379 9.25109 0.661275 -1.542949 -0.231676
9.30509 9.16770 10.64934 0.427679 -1.606027 -0.367117
5.91585 6.02358 0.83145 -0.493108 0.956869 1.224426
9.21038 9.06350 2.67721 -1.557599 -0.994011 -1.772873
6.80590 6.91788 3.54715 0.888307 1.523291 -1.016510
9.19317 9.10546 5.25993 -0.311091 0.490993 0.074523
6.11582 6.20424 6.08928 -0.569015 0.454034 -0.181580
8.85793 8.98248 7.94534 -3.003948 0.516375 2.775259
6.72153 6.80545 8.84877 -0.805207 -0.575620 -0.461143
0.69792 0.99217 5.29580 -0.671444 -0.190471 -0.359067
2.78425 4.69848 1.16139 0.702750 0.078362 -0.344932
4.35542 2.96510 1.13539 -1.155268 1.500761 -0.808836
2.42381 2.66440 10.54259 -0.799737 -0.217615 -0.578551
0.63462 1.10102 2.58078 0.825749 0.608924 -0.185551
3.01955 4.76431 3.88287 -0.688990 1.102683 0.198438
4.62488 3.14319 3.85759 -0.301144 -0.981004 0.771898
2.37226 2.63151 2.57292 -0.110674 -0.038812 -0.746504
0.58781 1.21697 10.54878 1.274378 1.025049 0.566148
2.86775 4.72089 6.38574 1.471099 0.308390 0.671374
4.61444 3.17490 6.48188 -0.260591 0.597711 0.066136
2.33264 2.66552 5.19239 -1.195522 -2.087796 -0.582570
0.74450 1.36059 7.92019 -0.458792 -0.644765 -0.197669
2.79597 4.81456 9.22881 0.835042 0.114288 0.224126
4.62465 3.17494 9.17340 -1.111410 0.413759 1.359483
2.50448 2.74101 7.80580 0.035696 -0.086133 1.057009
0.94323 5.43170 5.06523 0.382273 -0.411810 -0.137574
2.66962 0.45760 1.15488 0.735220 -1.170939 0.231726
4.99861 7.67242 1.00200 -0.651698 0.725422 -0.322986
2.78050 7.02863 10.57944 1.868973 -0.378793 0.591879
1.10105 5.74206 2.51979 -2.211368 -0.962859 -0.849260
2.65944 0.39394 3.77558 0.230692 0.235192 1.173846
5.22117 8.03558 3.73981 0.542959 -0.470221 0.044602
3.04440 6.99854 2.52722 -1.101463 -0.436791 0.257654
0.88572 5.64014 10.56112 -1.008276 -0.488903 0.246845
2.82303 0.49154 6.50614 -0.117696 -0.607224 -0.165485
5.07706 7.70605 6.29259 -0.851908 1.472006 0.460765
2.80702 7.01113 5.14509 -0.938316 -0.891001 -0.459383
1.10032 5.89120 7.84014 -1.889436 -1.224500 -0.366095
2.75446 0.37863 9.07634 -0.525200 0.447775 1.579110
5.19192 7.83658 9.07991 0.860204 -0.653921 -0.155071
2.89059 7.10151 7.76137 1.767043 1.365673 0.336984
4.99560 1.03142 5.26419 1.427306 0.307182 -1.367055
7.52083 4.92377 1.06810 -0.369312 0.099088 0.206939
0.30652 3.23613 1.25436 -1.104649 1.359311 -1.301935
6.75811 2.64493 10.57507 -1.393507 0.366990 0.530588
5.46402 1.16929 2.45551 -0.608513 -0.271491 -0.005772
7.77567 5.24382 3.73734 -0.525688 0.079749 -0.892184
9.12509 3.46153 3.85957 -0.215320 -1.068863 -0.326941
6.75906 3.01455 2.46876 1.563942 0.972760 0.725617
5.00709 0.88476 10.43490 0.276404 2.243044 0.000128
7.59720 5.05954 6.30346 -1.247886 0.438816 0.501651
9.15114 3.53419 6.54418 0.325761 -0.364568 -0.741843
6.67678 2.75064 5.18995 0.000083 -0.178588 0.713635
5.14508 1.11842 7.86004 1.373284 0.602748 0.225122
7.67500 5.14403 8.93768 0.497504 0.629240 1.393586
9.21659 3.57856 9.13710 -0.038099 0.498017 2.528354
6.79288 2.92422 7.86076 -0.727467 -0.768257 -0.471418
5.23598 5.32848 5.04000 0.103111 0.417297 1.267912
7.71580 8.70366 0.44897 -0.109418 0.608116 0.342159
1.06360 8.03232 1.25827 -0.848759 -0.057220 0.164177
7.06752 6.75463 10.44139 -1.653560 -0.203454 0.142026
5.90784 6.18985 2.47379 0.302696 -1.262134 -1.919566
7.47160 0.77433 3.99038 -0.741098 0.817091 0.451638
0.87351 7.91072 3.88539 1.478222 0.030480 -1.300236
7.74163 7.91553 2.57764 -0.052386 -1.353424 1.651162
5.01693 5.17373 10.61456 2.547038 2.191214 0.630853
7.28823 0.72537 6.53455 0.991009 -0.750123 -0.046594
9.32367 7.60377 6.02304 0.779984 1.362898 1.739322
7.16279 7.07825 5.13363 -1.058428 0.758301 -0.241696
5.96847 6.06730 7.66297 -0.450601 -0.473043 -0.329179
7.47761 0.90121 9.26440 0.331054 -0.875503 -2.325988
0.89547 7.82662 9.43902 -0.785597 1.077638 -0.232467
7.84626 7.61606 8.04020 0.107220 0.729166 -0.087752
7.42857 7.99009 10.65421 -0.232144 -0.103432 -0.126510
9.05388 6.31370 7.97491 0.690606 0.279481 -0.175596
7.63439 0.97506 1.67831 0.844372 -0.073048 0.260482
1.16074 8.54784 7.48840 2.261165 -0.613564 -1.418125
4.81989 4.79096 2.41751 -0.400416 -0.125278 -0.392268
4.58008 5.06757 7.92562 0.162881 0.397572 -0.167404
7.50548 8.35239 1.50521 0.039643 -0.231743 -0.064773
8.44131 7.20829 6.11854 -0.265089 -0.308044 -0.278770
-----------------------------------------------------------------------------------
total drift: -0.000524 0.001540 -0.009365
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.7659914268 eV
energy without entropy= -741.7930240218 energy(sigma->0) = -741.77500229
d Force =-0.3740803E+00[-0.100E+02, 0.925E+01] d Energy = 0.8810696E+00-0.126E+01
d Force = 0.3221153E+02[-0.595E+01, 0.704E+02] d Ewald = 0.4674454E+02-0.145E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 761884 2
maximum distance moved by ions : 0.23E-01
--------------------------------------- Ionic step 4302 -------------------------------------------
RANDOM_SEED = 569612804 762526 2
--------------------------------------- Ionic step 4303 -------------------------------------------
RANDOM_SEED = 569612804 763168 2
--------------------------------------- Ionic step 4304 -------------------------------------------
RANDOM_SEED = 569612804 763810 2
--------------------------------------- Ionic step 4305 -------------------------------------------
RANDOM_SEED = 569612804 764452 2
--------------------------------------- Ionic step 4306 -------------------------------------------
--------------------------------------------
Iteration 4306( 1) number of electron 520.0000218 magnetization
--------------------------------------------
Iteration 4306( 2) number of electron 520.0000218 magnetization
--------------------------------------------
Iteration 4306( 3) number of electron 520.0000218 magnetization
--------------------------------------------
Iteration 4306( 4) number of electron 520.0000129 magnetization
--------------------------------------------
Iteration 4306( 5) number of electron 520.0000130 magnetization
--------------------------------------------
Iteration 4306( 6) number of electron 520.0000130 magnetization
--------------------------------------------
Iteration 4306( 7) number of electron 520.0000130 magnetization
--------------------------------------------
Iteration 4306( 8) number of electron 520.0000130 magnetization
--------------------------------------------
Iteration 4306( 9) number of electron 520.0000130 magnetization
--------------------------------------------
Iteration 4306( 10) number of electron 520.0000130 magnetization
--------------------------------------------
Iteration 4306( 11) number of electron 520.0000130 magnetization
--------------------------------------------
Iteration 4306( 12) number of electron 520.0000130 magnetization
--------------------------------------------
Iteration 4306( 13) number of electron 520.0000130 magnetization
--------------------------------------------
Iteration 4306( 14) number of electron 520.0000130 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -10.2267458 -15.0115221 -16.8487757 -2.5227413 9.3697587 0.7269589
in kB -19.0192025 -27.9176959 -31.3345304 -4.6916710 17.4254198 1.3519628
external PRESSURE = -26.0904763 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.39 kB
total pressure = -18.70 kB
Total+kin. -11.108 -20.624 -24.371 -5.042 18.690 2.451
energy-cutoff : 400.00
volume of cell : 861.50
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.85280 4.11830 10.45901 -0.792605 -1.291207 2.402861
1.46040 1.88624 1.15664 1.441466 0.347853 2.358657
3.67692 3.91104 2.61198 0.474264 -0.671787 -3.230962
1.54807 1.91791 3.89939 -0.899740 -1.181047 -0.950147
4.01420 4.15457 5.17522 0.720378 -1.015316 -1.067754
1.57247 1.87393 6.60390 0.431480 -0.099511 -1.625575
3.72118 3.99387 7.79100 0.266781 -1.659537 1.515600
1.48807 2.08221 9.19926 0.377790 -0.411798 -0.490937
4.53986 8.87323 10.50405 0.839994 -0.508520 0.161189
1.88732 6.23555 1.16799 1.604789 0.663349 -0.682865
4.02514 8.37086 2.51270 1.120550 -0.256192 -0.248660
1.95157 6.30254 3.79384 0.459791 0.733176 0.541505
4.59798 8.95748 5.13942 -0.039792 -0.347458 -0.190806
2.03134 6.17332 6.37037 0.898115 1.127584 -1.042818
4.19986 8.40467 7.81294 -0.243925 -0.422468 -0.226598
2.03023 6.47685 9.23901 0.227543 -0.177705 0.511243
8.73284 4.61485 10.53244 -0.718373 0.411707 -0.581148
5.82213 2.18649 1.22791 0.786025 -1.662944 1.421225
8.13349 4.10171 2.49000 -0.556062 -0.671854 -0.381318
6.01845 1.98604 3.88526 0.324260 0.340037 0.588683
8.62721 4.44662 5.15008 0.394920 0.564019 -1.025587
5.86873 1.97096 6.52404 1.287825 -0.824579 0.149556
8.01644 4.03370 7.73693 -0.323601 -0.139705 1.507109
5.80263 1.89349 9.24863 0.923367 -0.508840 0.527757
9.32297 9.11369 10.63803 0.864419 1.576719 1.501565
5.90636 6.06562 0.89385 -0.553233 0.036236 -0.875692
9.22245 9.05805 2.67692 -1.048715 -0.525882 -0.105305
6.80884 6.91853 3.54022 1.075215 1.191978 0.872099
9.15076 9.09908 5.27894 0.725831 1.547516 0.251751
6.13591 6.18824 6.09689 -1.451430 0.423734 0.726285
8.85089 8.97122 7.98685 0.693368 0.123569 1.138701
6.72874 6.75130 8.84465 0.729498 0.258998 0.744113
0.69377 1.00368 5.25582 -0.838903 -0.055864 0.683181
2.81251 4.68627 1.17049 0.302491 0.372916 -0.445325
4.40463 2.91059 1.17734 -1.719771 1.964458 -0.870227
2.44022 2.65449 10.54903 -0.973698 -0.039839 -0.883433
0.64409 1.12420 2.57417 1.184449 0.687990 0.515279
2.97537 4.74341 3.90964 -0.377005 1.176232 -0.093458
4.60539 3.12392 3.86751 -0.340468 -0.288029 1.204971
2.39517 2.59393 2.57304 0.080897 0.997844 -0.417915
0.61045 1.29845 10.57211 -0.619898 -1.437570 -0.549013
2.91373 4.72643 6.39434 0.457920 0.305036 0.838348
4.59282 3.08587 6.47220 -1.618306 2.434540 -0.098773
2.31311 2.60364 5.21868 0.207698 0.161073 0.238352
0.70295 1.32707 7.89590 -0.384304 -0.305417 1.117934
2.87625 4.79787 9.20849 -0.795489 0.888235 -0.010108
4.58330 3.13263 9.19785 -0.436602 0.529450 0.643407
2.49197 2.69333 7.86104 -0.092480 0.831725 0.079636
1.00239 5.35644 5.05593 -0.289020 0.637698 0.654790
2.65696 0.41167 1.21413 0.996373 -0.328408 -1.030338
4.98550 7.64152 1.00655 -0.976314 1.974675 0.181704
2.83367 7.01667 10.61074 0.893910 -0.347868 -1.008808
1.00606 5.76877 2.47127 0.217485 -0.035866 0.939713
2.63032 0.46474 3.76916 1.685822 -1.229318 1.603791
5.24846 8.05821 3.80838 -0.758602 -0.480554 -1.525558
3.08467 6.99081 2.52327 -1.436355 -0.191055 0.879919
0.94984 5.66452 10.51939 -1.501512 -0.876390 -0.036248
2.81511 0.48377 6.53797 -0.546159 0.316333 0.047277
5.01492 7.76101 6.31188 0.348444 0.120534 1.165005
2.85653 7.06370 5.18199 -2.121518 -2.091390 -0.455274
1.03666 5.85671 7.78862 1.070418 -1.633542 0.197558
2.76234 0.38718 9.16018 -0.924156 0.143679 0.044637
5.19455 7.82135 9.12867 0.371145 -0.311987 -1.141654
2.92853 7.07767 7.78631 0.708836 0.921084 0.692174
5.03120 1.04397 5.19603 0.980891 0.247072 -0.011898
7.52113 4.92763 1.06685 0.620945 0.205618 -0.589110
0.31840 3.26888 1.24424 -0.525879 0.935572 -1.631818
6.74014 2.58805 10.58561 -0.776191 0.580899 -0.017904
5.52805 1.13852 2.56962 -0.998773 -0.138793 -2.591045
7.78484 5.24095 3.70472 -0.677130 0.519969 0.993661
9.10518 3.45612 3.83535 0.385380 -1.032556 0.970334
6.74965 3.07243 2.44745 1.278367 -0.009230 1.323206
5.03244 0.89527 10.45921 -0.730779 0.707112 0.277672
7.53344 5.07669 6.33335 0.913036 -0.721353 -0.011803
9.13927 3.48272 6.56457 0.089996 0.672343 -0.545755
6.73447 2.76586 5.22106 -0.654920 -0.061772 0.037726
5.15214 1.11253 7.86358 1.188596 0.290197 -0.276778
7.72215 5.19757 9.00439 -0.310188 0.070594 0.375999
9.14844 3.59017 9.17414 1.236067 -0.767882 1.447738
6.79701 2.89581 7.81060 -0.177306 0.018434 0.532057
5.20734 5.33975 5.06835 -0.170831 -0.077966 1.060811
7.75984 8.73585 0.51978 -1.071112 -0.227953 0.661969
1.12235 8.05792 1.25128 -1.395263 -0.287607 -0.041374
6.94492 6.83283 10.49260 0.341054 0.534407 -1.327450
5.92358 6.21443 2.46651 -0.088778 -1.218594 0.035080
7.41492 0.79845 4.04118 0.720564 -0.173304 -0.030891
0.89959 7.93449 3.91327 1.090360 -0.046410 -1.563550
7.78662 7.87906 2.68350 0.429886 -0.288689 -0.418466
5.09675 5.18302 10.64937 0.361494 0.333844 -0.053723
7.32442 0.68195 6.60333 0.124120 0.377520 -1.195704
9.27199 7.59140 6.07020 1.178293 0.394447 0.632538
7.07603 7.16487 5.17642 0.132607 -0.101888 -1.139117
5.90780 6.03261 7.68137 0.265006 0.417653 -0.554859
7.46172 0.81384 9.31682 0.284955 0.230793 -2.371515
0.89155 7.89138 9.45843 1.248856 -1.615435 -2.227059
7.88450 7.62396 8.05540 -1.765473 -0.575306 0.784461
7.30574 8.13769 10.69247 -0.352932 -0.426690 -0.614378
9.46665 6.84598 7.62747 -2.471064 1.045773 0.350588
7.84530 1.06660 1.71918 -0.671269 -0.326210 -0.320533
1.21986 8.41688 7.31553 -0.535145 0.446751 0.681903
4.81103 4.79242 2.38602 -0.733087 -0.358641 0.102095
4.61739 5.05337 7.98409 -0.050445 -0.323524 -0.584521
7.56615 8.27293 1.44650 0.398771 0.047637 1.082617
8.42607 7.19688 5.79996 -0.934476 -1.086523 -0.570548
-----------------------------------------------------------------------------------
total drift: -0.006278 -0.009164 0.015922
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.8661914217 eV
energy without entropy= -741.8921730868 energy(sigma->0) = -741.87485198
d Force = 0.4598579E+00[-0.465E+01, 0.557E+01] d Energy = 0.1002000E+00 0.360E+00
d Force = 0.2233052E+02[ 0.149E+02, 0.297E+02] d Ewald = 0.2183068E+02 0.500E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 765094 2
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 4307 -------------------------------------------
RANDOM_SEED = 569612804 765736 2
--------------------------------------- Ionic step 4308 -------------------------------------------
RANDOM_SEED = 569612804 766378 2
--------------------------------------- Ionic step 4309 -------------------------------------------
RANDOM_SEED = 569612804 767020 2
--------------------------------------- Ionic step 4310 -------------------------------------------
RANDOM_SEED = 569612804 767662 2
--------------------------------------- Ionic step 4311 -------------------------------------------
RANDOM_SEED = 569612804 768304 2
--------------------------------------- Ionic step 4312 -------------------------------------------
RANDOM_SEED = 569612804 768946 2
--------------------------------------- Ionic step 4313 -------------------------------------------
RANDOM_SEED = 569612804 769588 2
--------------------------------------- Ionic step 4314 -------------------------------------------
RANDOM_SEED = 569612804 770230 2
--------------------------------------- Ionic step 4315 -------------------------------------------
RANDOM_SEED = 569612804 770872 2
--------------------------------------- Ionic step 4316 -------------------------------------------
--------------------------------------------
Iteration 4316( 1) number of electron 520.0000130 magnetization
--------------------------------------------
Iteration 4316( 2) number of electron 520.0000130 magnetization
--------------------------------------------
Iteration 4316( 3) number of electron 520.0000130 magnetization
--------------------------------------------
Iteration 4316( 4) number of electron 519.9999802 magnetization
--------------------------------------------
Iteration 4316( 5) number of electron 519.9999805 magnetization
--------------------------------------------
Iteration 4316( 6) number of electron 519.9999807 magnetization
--------------------------------------------
Iteration 4316( 7) number of electron 519.9999806 magnetization
--------------------------------------------
Iteration 4316( 8) number of electron 519.9999806 magnetization
--------------------------------------------
Iteration 4316( 9) number of electron 519.9999806 magnetization
--------------------------------------------
Iteration 4316( 10) number of electron 519.9999806 magnetization
--------------------------------------------
Iteration 4316( 11) number of electron 519.9999806 magnetization
--------------------------------------------
Iteration 4316( 12) number of electron 519.9999806 magnetization
--------------------------------------------
Iteration 4316( 13) number of electron 519.9999806 magnetization
--------------------------------------------
Iteration 4316( 14) number of electron 519.9999806 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -2.8065514 -7.8613065 -4.1125506 8.1055207 9.1205525 -0.3423712
in kB -5.2316898 -14.6542541 -7.6662017 15.1094937 17.0016134 -0.6382139
external PRESSURE = -9.1840486 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.51 kB
total pressure = -1.68 kB
Total+kin. 3.706 -7.689 -1.051 15.066 15.497 -1.523
energy-cutoff : 400.00
volume of cell : 859.49
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.88163 4.07286 10.54150 -1.216415 0.376509 -1.637317
1.53819 1.87735 1.22976 -0.556156 -0.225609 -0.913295
3.63492 3.85323 2.49046 1.194873 2.140531 0.379095
1.51300 1.93915 3.90550 0.702990 -0.905968 0.804761
3.96578 4.12831 5.10887 -0.689271 0.022203 0.662780
1.55397 1.86551 6.60248 -0.523191 0.614886 -1.271534
3.64317 3.90681 7.82293 1.607320 0.581843 -0.172445
1.53956 2.01242 9.19264 -0.883706 -1.042063 0.669832
4.51847 8.84350 10.58279 -0.735281 0.597523 -1.779294
2.00723 6.23082 1.14516 -1.010264 0.673714 0.763593
4.10268 8.33321 2.55292 -1.594143 -0.067950 0.474624
1.97307 6.34146 3.83471 -2.110125 -1.348286 -1.237068
4.54426 8.92364 5.22542 1.551864 0.618635 -1.000824
2.03304 6.24582 6.43444 -1.556683 -1.342800 -0.113260
4.16894 8.36415 7.88669 -0.662329 1.038251 -0.683217
2.05406 6.42251 9.24671 -0.204902 -1.053571 -0.666316
8.69901 4.61832 10.51524 0.907098 -0.034086 -0.517614
5.85168 2.10840 1.27855 0.424362 2.248221 -3.192607
8.12053 4.02944 2.45244 -0.179801 1.369936 0.483683
5.99743 2.05311 3.94145 0.211203 -1.126069 -0.695043
8.63679 4.39633 5.21583 0.700133 1.197370 -0.095478
5.87398 1.95953 6.53379 1.064047 0.531711 -0.308043
8.06161 3.98554 7.91063 -0.539176 -0.646074 -2.412276
5.80458 1.86897 9.27792 0.563502 -0.095175 0.028162
9.38149 9.07293 10.67885 -1.252875 -0.288318 -1.493738
5.82935 6.14965 0.88148 1.160317 -0.207987 0.194385
9.21484 8.99518 2.66444 -0.580174 1.293438 0.544504
6.95694 6.86418 3.57674 -1.640429 -1.396511 -1.097290
9.13330 9.14674 5.34136 -0.203737 0.447808 -1.187728
6.01281 6.22869 6.14225 1.252631 0.202725 1.051202
8.87706 8.92101 8.07030 -2.169883 -0.473978 -0.546266
6.64215 6.71650 8.85654 0.730094 1.032300 1.608619
0.65714 0.99961 5.25428 0.163725 0.663887 1.028598
2.79852 4.72282 1.07658 0.751092 -0.864352 0.345392
4.43501 3.07905 1.08159 0.546663 -2.369729 1.345179
2.36196 2.58954 10.52267 0.692899 0.841680 0.882680
0.73804 1.18143 2.58349 -0.396294 -1.054460 -0.436158
2.90661 4.79517 3.82172 1.338218 -1.180097 0.499163
4.55576 3.04984 3.87167 -0.524833 0.864704 0.149774
2.46915 2.62088 2.53374 -1.062535 -0.210238 -0.116484
0.56496 1.20410 10.59789 1.044390 0.365644 0.007034
2.92266 4.80924 6.41004 0.878494 -0.685583 1.675898
4.50563 3.07720 6.41036 -0.238848 0.421924 0.480653
2.32559 2.64054 5.24214 -0.650513 -0.494738 -0.369113
0.70306 1.29138 7.94853 -0.275404 -0.539255 -0.385750
2.91277 4.80986 9.20917 -0.437477 0.615067 0.281969
4.49749 3.07820 9.26921 0.558986 -0.352239 0.122993
2.42005 2.74839 7.88225 -0.166624 -0.824387 -0.274491
1.02012 5.30307 5.20825 -1.256177 0.984514 -1.468524
2.65177 0.41242 1.21820 0.642892 -0.059381 0.351564
4.84495 7.67741 1.08486 1.284194 -0.891577 0.160787
2.96089 6.98186 10.52739 -0.353667 0.029920 0.882477
1.05978 5.79018 2.45084 -0.446471 -0.901162 0.247033
2.69021 0.48513 3.96844 0.189569 -0.751155 -1.487659
5.28481 8.07022 3.69496 -0.504090 -0.214625 1.007058
2.97194 7.01343 2.62601 2.520939 1.524732 -2.147920
0.90853 5.65710 10.47454 0.264649 0.065329 0.347959
2.68114 0.44288 6.55702 0.823463 0.120587 0.771309
5.02166 7.80636 6.47356 0.494148 -0.305004 -1.542876
2.76227 6.92153 5.15491 1.262802 1.742271 0.954848
0.96610 5.87406 7.83006 3.885611 -1.262721 0.009051
2.69694 0.37206 9.22598 0.297125 -0.276551 -0.278075
5.26226 7.83279 9.03230 -1.225040 0.703001 0.929762
3.05765 7.08721 7.81159 -2.246186 -0.954157 0.469230
5.04297 1.02923 5.21186 0.627990 -0.331207 0.035468
7.51350 4.95159 0.92838 -0.551605 0.180630 2.144701
9.18985 3.47843 1.22086 0.509638 -0.133887 0.432179
6.74213 2.53817 10.58633 -1.325981 0.660565 1.008670
5.49530 1.20112 2.47973 -1.510124 -2.215207 2.657165
7.73822 5.16119 3.84442 0.528951 -0.013332 -1.301443
9.15639 3.34230 3.89361 -0.975057 1.219772 0.147855
6.72169 3.09368 2.53738 1.035150 -0.015272 0.017958
4.94237 0.88987 10.52705 0.555949 1.213719 -0.307222
7.58845 5.01558 6.39704 -0.889040 0.982644 0.448471
9.16886 3.51446 6.61389 0.753537 -1.657602 0.907730
6.77405 2.78305 5.24674 -1.335482 -0.174272 -0.300338
5.25990 1.12192 7.85889 -0.961503 -0.366734 0.626685
7.72241 5.18773 9.07506 -0.052317 -0.572861 0.911964
9.21197 3.49308 9.26601 -1.122161 1.249275 0.356537
6.78810 2.87825 7.78564 0.471183 0.962338 1.981094
5.15505 5.33609 5.17388 -0.982302 -0.770075 -0.655801
7.72379 8.83267 0.58198 0.281883 -0.900191 0.220306
1.00923 8.01134 1.19144 0.823540 -0.803700 0.223665
6.82413 7.07615 10.46278 -0.399991 -2.690237 0.814737
5.96917 6.11336 2.48422 1.184767 0.485672 0.093846
7.46962 0.82904 4.02658 0.126242 -0.894504 -0.309371
1.08245 7.92109 3.73199 -0.702103 1.014417 1.916726
7.90891 7.77478 2.67992 -0.097527 0.195584 -0.308373
5.13762 5.13603 10.70544 0.416391 1.638895 -0.878866
7.28873 0.72033 6.56238 0.897594 -0.748145 0.821781
9.23233 7.61182 6.03292 1.423106 0.644450 -0.101914
6.96020 7.21113 5.16280 0.337018 -0.772443 0.482169
5.89571 5.95918 7.72862 -0.793412 -0.562679 -1.679669
7.42906 0.81943 9.28027 0.792781 -0.797714 -0.890293
0.97137 7.80039 9.34324 -0.987183 2.032562 1.110330
7.79864 7.51491 8.10802 1.619643 1.893611 -0.591158
7.20861 8.21836 10.74701 0.209148 0.413837 -0.399019
9.06341 6.51623 8.10054 -2.090743 1.228742 -0.450564
7.67901 1.10812 1.75171 1.101824 -0.800500 0.876375
1.09996 8.36271 7.31650 1.251654 0.210560 -0.539699
4.73676 4.79546 2.43130 -0.678048 -0.299017 0.042698
4.71351 4.78662 7.86137 0.005911 0.048980 0.078020
7.68141 8.22671 1.49092 -0.146073 0.467578 -0.159249
8.49183 7.04970 5.80427 -0.978431 -0.706289 -0.516103
-----------------------------------------------------------------------------------
total drift: -0.007594 0.002970 0.055995
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.6949741084 eV
energy without entropy= -741.7066981582 energy(sigma->0) = -741.69888212
d Force =-0.3800996E+00[-0.120E+02, 0.113E+02] d Energy =-0.1712173E+00-0.209E+00
d Force =-0.4789945E+02[-0.131E+03, 0.354E+02] d Ewald =-0.2592670E+02-0.220E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 771514 2
maximum distance moved by ions : 0.16E-01
--------------------------------------- Ionic step 4317 -------------------------------------------
RANDOM_SEED = 569612804 772156 2
--------------------------------------- Ionic step 4318 -------------------------------------------
RANDOM_SEED = 569612804 772798 2
--------------------------------------- Ionic step 4319 -------------------------------------------
RANDOM_SEED = 569612804 773440 2
--------------------------------------- Ionic step 4320 -------------------------------------------
RANDOM_SEED = 569612804 774082 2
--------------------------------------- Ionic step 4321 -------------------------------------------
RANDOM_SEED = 569612804 774724 2
--------------------------------------- Ionic step 4322 -------------------------------------------
RANDOM_SEED = 569612804 775366 2
--------------------------------------- Ionic step 4323 -------------------------------------------
RANDOM_SEED = 569612804 776008 2
--------------------------------------- Ionic step 4324 -------------------------------------------
RANDOM_SEED = 569612804 776650 2
--------------------------------------- Ionic step 4325 -------------------------------------------
RANDOM_SEED = 569612804 777292 2
--------------------------------------- Ionic step 4326 -------------------------------------------
--------------------------------------------
Iteration 4326( 1) number of electron 519.9999806 magnetization
--------------------------------------------
Iteration 4326( 2) number of electron 519.9999806 magnetization
--------------------------------------------
Iteration 4326( 3) number of electron 519.9999806 magnetization
--------------------------------------------
Iteration 4326( 4) number of electron 519.9999933 magnetization
--------------------------------------------
Iteration 4326( 5) number of electron 519.9999933 magnetization
--------------------------------------------
Iteration 4326( 6) number of electron 519.9999933 magnetization
--------------------------------------------
Iteration 4326( 7) number of electron 519.9999933 magnetization
--------------------------------------------
Iteration 4326( 8) number of electron 519.9999933 magnetization
--------------------------------------------
Iteration 4326( 9) number of electron 519.9999933 magnetization
--------------------------------------------
Iteration 4326( 10) number of electron 519.9999933 magnetization
--------------------------------------------
Iteration 4326( 11) number of electron 519.9999933 magnetization
--------------------------------------------
Iteration 4326( 12) number of electron 519.9999933 magnetization
--------------------------------------------
Iteration 4326( 13) number of electron 519.9999933 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 4.5166294 -6.2063366 -10.8859089 -2.9675082 11.9712867 -4.2539108
in kB 8.4464555 -11.6063421 -20.3575137 -5.5494758 22.3872563 -7.9551508
external PRESSURE = -7.8391334 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.37 kB
total pressure = -0.47 kB
Total+kin. 15.138 -3.847 -12.713 -5.451 21.538 -7.881
energy-cutoff : 400.00
volume of cell : 856.74
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.83642 4.04949 10.49138 0.236143 0.104019 2.131624
1.52911 1.75842 1.23115 0.081403 3.282955 -0.219568
3.58089 3.91642 2.51018 2.256991 -0.199428 -0.853757
1.53441 1.86628 3.90674 1.116075 1.536936 0.615224
3.84773 4.09730 5.14397 1.113309 -0.916859 1.069892
1.53132 1.87807 6.59539 0.596484 0.414298 0.912058
3.69580 3.88507 7.87466 0.284529 -0.512843 -0.073969
1.54071 1.96175 9.25773 -1.141155 0.511346 -0.801668
4.40642 8.82289 10.54783 2.296287 -0.800790 -0.700916
2.03939 6.27118 1.12801 -1.452292 -1.124293 1.445580
4.04058 8.28273 2.60421 1.832455 -0.192453 -0.247245
1.87026 6.28198 3.82845 0.013926 0.364157 0.131939
4.63278 8.95610 5.22086 0.818889 -1.556441 -0.810155
2.00031 6.25110 6.49778 0.884328 -0.656015 -1.715576
4.11045 8.35456 7.84870 0.413382 -1.296384 0.000456
1.99851 6.36242 9.25257 1.250134 0.065892 0.862476
8.72901 4.62753 10.54762 -0.250888 -0.213524 0.575497
5.81929 2.12719 1.19921 -0.619516 -0.317436 1.656568
8.12076 4.06133 2.49237 1.168200 0.590747 -0.653245
5.97565 2.00211 3.88463 -0.296173 0.085753 -0.671300
8.65728 4.47418 5.23489 0.616001 0.398300 -0.009204
5.95792 1.96262 6.54635 -0.886579 0.078130 1.461947
8.07433 3.88020 7.87445 0.331276 1.925337 0.952908
5.79294 1.87016 9.31304 1.844451 0.137586 -0.263293
9.37853 9.01253 10.64232 0.254823 1.828180 -1.060445
5.79716 6.17566 0.88233 -0.707885 -2.036087 0.208099
9.27546 8.92585 2.65118 -1.033332 0.130999 2.296297
6.95901 6.75800 3.49524 0.307185 0.865519 4.131271
9.10983 9.18825 5.32833 1.656495 -1.392163 -0.147645
5.92262 6.23213 6.14884 -0.311148 -0.320881 -1.100602
8.89425 8.81715 8.03878 -0.207792 0.990332 -0.311241
6.59046 6.68994 8.90204 1.218745 -0.194467 -1.074696
0.71955 1.03781 5.27558 -0.615062 -0.609411 0.351622
2.82105 4.67261 1.11522 -0.040444 0.841241 -0.316193
4.44321 3.00019 1.12093 -0.758631 0.916161 0.411495
2.41089 2.63265 10.56077 -0.224477 -1.414820 0.225886
0.71918 1.18713 2.63765 -0.641010 -2.353009 -1.530147
2.93490 4.77033 3.83017 -1.007882 0.955018 1.176697
4.52532 3.10578 3.88706 0.250861 -0.871381 0.108853
2.40372 2.62049 2.49120 -0.000988 -0.161640 1.159396
0.56060 1.22938 10.62956 0.834587 -1.739630 0.084672
2.97909 4.81243 6.52433 -0.972542 -0.060397 -0.296374
4.51864 3.08221 6.54256 0.266285 -0.100791 -0.994481
2.42557 2.57965 5.21051 -0.736173 -0.090618 0.535431
0.65939 1.28749 7.95932 0.989603 0.062448 0.127270
2.90578 4.77836 9.27273 -1.136498 0.908994 -0.490412
4.60933 3.07891 9.36021 -1.068129 0.307819 -1.101333
2.39200 2.76223 7.98084 0.652876 -0.823229 -1.300684
1.01464 5.37191 5.12279 -0.295402 -0.376122 0.475088
2.69335 0.39600 1.23979 -0.585960 0.207004 -0.105556
4.91626 7.65307 1.07885 -0.217092 0.926595 0.843683
2.99901 7.04170 10.53006 -1.306751 -0.525370 -0.190694
1.01849 5.64680 2.43067 1.222095 1.191020 0.677517
2.80688 0.44282 3.87732 -1.468113 0.881228 0.096930
5.25614 7.94028 3.76548 -0.472098 -0.196129 -0.234507
2.96647 7.01517 2.49051 0.132767 -0.190601 0.620362
0.96555 5.64902 10.53965 -0.091236 0.510657 -0.649521
2.80643 0.47512 6.64262 -0.639635 1.200031 -1.249270
5.04677 7.77546 6.42947 -0.193149 -0.431883 -0.022530
2.75285 7.06226 5.25409 -0.543096 -1.339188 -0.421917
1.03952 5.81731 7.90301 -2.454255 -0.034279 -2.315267
2.63751 0.31529 9.15779 -0.071483 1.040733 1.421738
5.24602 7.85256 9.02787 -1.395627 0.339788 -0.053503
2.93012 7.01214 7.85347 0.873704 1.358196 0.035913
5.13973 0.97208 5.27500 0.058944 0.258096 -0.803251
7.54302 4.97303 0.99257 0.145089 -0.487322 1.299510
0.30613 3.23897 1.15384 -0.695458 0.387652 0.783471
6.77473 2.62037 10.63902 -0.660165 -0.876760 -0.556925
5.43951 1.15574 2.50268 0.175328 -0.225455 -0.324118
7.77063 5.17413 3.83530 0.234185 -0.247049 -0.357891
9.18454 3.40694 4.00045 -0.394422 -0.087836 -0.418370
6.81600 3.03546 2.62975 -0.242258 -0.747205 -0.946512
4.94316 0.94719 10.49910 -0.584228 -0.819021 0.684036
7.65717 5.05740 6.51310 0.981635 -1.546155 -0.821862
9.24126 3.38185 6.66138 -1.132052 1.575514 -0.556421
6.70623 2.70173 5.19056 0.341237 0.785057 1.553298
5.26590 1.13656 7.92136 -0.197696 -0.318835 -0.945241
7.68745 5.12291 9.12952 0.366919 0.065595 0.147369
9.23369 3.51738 9.39943 -0.517614 -0.115244 -1.586463
6.77435 2.90497 7.94906 0.129607 -0.295903 -0.697093
5.06887 5.27487 5.14714 0.754651 0.643921 0.915767
7.79151 8.76524 0.52746 -1.400754 -1.457499 0.647155
0.96695 7.83810 1.16751 1.567083 0.229361 -0.317000
6.74414 6.99168 10.48351 2.206055 0.030703 -0.576119
6.10060 6.04737 2.44708 -1.919119 -0.701302 -1.878734
7.51706 0.72723 3.97895 -1.520959 1.191993 0.093548
1.13707 7.98247 3.83671 0.296093 -0.589527 -1.152903
7.96751 7.68718 2.72672 0.468253 1.154548 -1.538008
5.01965 5.26098 10.62173 0.841010 0.384180 0.337339
7.35816 0.71762 6.64136 -0.267036 0.614434 -0.675107
9.16510 7.58267 5.92261 -0.441987 0.704027 0.928688
6.97545 7.07180 5.16541 -0.395873 -0.622824 -0.373468
5.88323 5.89223 7.71121 0.009398 0.941024 -0.137411
7.51093 0.77480 9.22467 -0.552880 0.709246 1.307513
0.98383 7.84297 9.31464 0.246470 -0.598308 0.147989
7.83417 7.53574 8.11843 -0.666205 -1.359902 -0.059475
7.32220 8.19943 10.61687 -0.465134 0.030622 0.363990
8.99032 6.49640 7.77871 0.879601 -0.475658 1.455243
7.86144 0.96191 1.74093 -0.030442 0.077842 0.147389
1.15227 8.47183 7.18217 0.736600 -0.634433 -0.021234
4.71862 4.83515 2.47891 -0.655141 -0.371828 -0.339340
4.69375 4.78419 8.05534 0.585668 0.615667 -0.007600
7.81571 8.13994 1.41246 -0.743225 0.280386 0.137196
8.21505 7.23958 5.99688 0.492330 -0.007422 -0.661417
-----------------------------------------------------------------------------------
total drift: 0.005305 0.003241 0.015013
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.9457296521 eV
energy without entropy= -741.9576222392 energy(sigma->0) = -741.94969385
d Force = 0.1112968E+00[-0.101E+02, 0.103E+02] d Energy = 0.2507555E+00-0.139E+00
d Force = 0.1421217E+02[-0.557E+02, 0.841E+02] d Ewald = 0.4471380E+02-0.305E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 777934 2
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 4327 -------------------------------------------
RANDOM_SEED = 569612804 778576 2
--------------------------------------- Ionic step 4328 -------------------------------------------
RANDOM_SEED = 569612804 779218 2
--------------------------------------- Ionic step 4329 -------------------------------------------
RANDOM_SEED = 569612804 779860 2
--------------------------------------- Ionic step 4330 -------------------------------------------
RANDOM_SEED = 569612804 780502 2
--------------------------------------- Ionic step 4331 -------------------------------------------
RANDOM_SEED = 569612804 781144 2
--------------------------------------- Ionic step 4332 -------------------------------------------
RANDOM_SEED = 569612804 781786 2
--------------------------------------- Ionic step 4333 -------------------------------------------
RANDOM_SEED = 569612804 782428 2
--------------------------------------- Ionic step 4334 -------------------------------------------
RANDOM_SEED = 569612804 783070 2
--------------------------------------- Ionic step 4335 -------------------------------------------
RANDOM_SEED = 569612804 783712 2
--------------------------------------- Ionic step 4336 -------------------------------------------
--------------------------------------------
Iteration 4336( 1) number of electron 519.9999933 magnetization
--------------------------------------------
Iteration 4336( 2) number of electron 519.9999933 magnetization
--------------------------------------------
Iteration 4336( 3) number of electron 519.9999933 magnetization
--------------------------------------------
Iteration 4336( 4) number of electron 519.9999682 magnetization
--------------------------------------------
Iteration 4336( 5) number of electron 519.9999683 magnetization
--------------------------------------------
Iteration 4336( 6) number of electron 519.9999685 magnetization
--------------------------------------------
Iteration 4336( 7) number of electron 519.9999685 magnetization
--------------------------------------------
Iteration 4336( 8) number of electron 519.9999685 magnetization
--------------------------------------------
Iteration 4336( 9) number of electron 519.9999685 magnetization
--------------------------------------------
Iteration 4336( 10) number of electron 519.9999685 magnetization
--------------------------------------------
Iteration 4336( 11) number of electron 519.9999685 magnetization
--------------------------------------------
Iteration 4336( 12) number of electron 519.9999685 magnetization
--------------------------------------------
Iteration 4336( 13) number of electron 519.9999685 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 5.3187202 6.5892092 -14.7285122 6.9110416 5.0904104 -4.9512649
in kB 9.9627093 12.3425134 -27.5885700 12.9453506 9.5350530 -9.2744138
external PRESSURE = -1.7611158 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.31 kB
total pressure = 5.55 kB
Total+kin. 16.241 19.093 -18.686 13.064 10.123 -9.633
energy-cutoff : 400.00
volume of cell : 855.34
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78869 4.09886 10.60394 -0.055239 -1.802696 -0.457754
1.49786 1.81079 1.22437 0.536314 -0.810328 0.229406
3.62370 3.88985 2.56529 0.220809 -0.369394 1.346727
1.52068 1.92993 3.90733 0.309402 -1.941426 -0.319738
3.88761 3.97684 5.28590 0.319103 0.754271 -1.382500
1.54782 1.90854 6.61942 0.089076 0.732955 -0.406566
3.75565 3.90461 8.00613 -0.438273 -1.023779 -1.080357
1.54104 2.00350 9.20491 0.260188 -1.310396 0.420729
4.47159 8.74759 10.51781 -0.815509 1.623943 -0.403092
2.05309 6.25502 1.19865 -2.062628 1.027559 0.691102
4.06109 8.17351 2.57403 0.491010 2.452348 0.443877
1.86836 6.23036 3.89155 1.245087 0.369295 -0.033456
4.69413 8.88810 5.18252 -1.703933 -0.564035 -1.192645
2.08939 6.19416 6.48599 -0.038324 -0.878529 0.151508
4.02999 8.33999 7.82040 0.921123 1.794877 -0.313794
2.04359 6.34827 9.31692 -0.704708 0.176344 -1.270920
8.73626 4.58638 10.60223 -0.395240 1.016082 -0.543512
5.83753 2.07622 1.29104 -1.191862 1.378689 -0.591713
8.24372 4.05065 2.50928 -2.629451 0.747536 1.865665
5.98948 1.97554 3.85906 0.162364 0.244036 2.753742
8.68253 4.55450 5.23205 -0.660326 -1.919681 0.960259
5.96858 1.90304 6.59895 -0.148548 0.386434 -0.605548
8.10426 3.88657 7.93507 -0.249137 1.043175 -1.796872
5.90149 1.84451 9.32496 -0.323494 0.047155 -0.622645
9.38604 8.98834 10.67072 -0.165234 0.320156 0.176467
5.79398 6.12438 0.84271 0.661010 -0.270339 3.770541
9.21687 8.85985 2.78004 -0.487841 1.672002 -2.320933
6.88436 6.72516 3.61872 -0.745080 -0.136734 -2.656733
9.20760 9.16521 5.32329 -1.768796 -0.446510 -0.026301
5.91008 6.17585 6.11679 0.229381 -0.329562 0.952986
8.87530 8.76538 8.00196 -0.798735 0.519989 -0.085473
6.54311 6.67462 8.93735 0.836707 -0.357879 -2.777163
0.69261 0.99179 5.32765 1.237675 1.183915 -0.501864
2.80095 4.71194 1.17596 0.046651 -0.220974 -0.314819
4.37485 2.99312 1.19356 0.689510 0.287938 0.111373
2.40032 2.59293 10.58817 -0.305081 0.664656 0.036028
0.72227 1.02282 2.58322 -0.235983 1.433631 0.567946
2.92957 4.75922 3.98495 0.106863 -0.405242 -0.539441
4.46489 3.00141 3.89710 0.756673 0.277808 -0.048225
2.30685 2.65451 2.57809 0.678343 0.479570 -0.699597
0.68476 1.11477 10.56208 -0.686894 0.599181 0.944498
2.91246 4.75026 6.63436 1.267298 -0.468371 -1.790961
4.62936 3.13943 6.56865 -0.887673 -0.232376 0.617966
2.42392 2.51515 5.23487 -0.457256 0.897549 0.133980
0.68251 1.34413 7.93399 0.109319 -0.665783 -0.309776
2.78109 4.76814 9.30130 0.864320 -0.183737 0.506974
4.53555 3.08305 9.35530 -0.015234 0.690622 -0.079134
2.43065 2.76516 7.90024 0.598139 -0.505790 0.593065
1.05422 5.31410 5.20603 -0.718385 1.457966 -0.737908
2.65101 0.30703 1.27412 0.590888 0.874435 -1.315414
4.94774 7.65043 1.08770 0.817269 -0.813587 0.115544
2.97512 7.02661 10.51844 0.312143 -0.521019 1.053430
1.03999 5.65990 2.50818 0.109429 0.132372 0.272725
2.78137 0.42144 3.77249 -0.051692 0.216793 1.942566
5.21743 7.87117 3.84960 0.826520 -1.156581 -1.185648
2.96658 6.95636 2.58841 0.471011 -0.918580 -0.453166
0.98191 5.67011 10.57040 -1.547665 -0.937385 -0.083805
2.88015 0.55388 6.59409 -0.629964 -0.634236 -0.180863
5.09420 7.72769 6.39274 -0.970613 0.251730 -0.164059
2.73398 7.03081 5.24428 -0.094825 -0.935789 -0.042128
1.07102 5.67506 7.82735 -2.371791 3.099191 -0.427676
2.60461 0.41660 9.22286 0.650695 -0.314341 -0.656395
5.12754 7.90833 8.98456 1.413011 -1.503710 2.427933
2.96499 7.08925 7.83897 -1.206121 -1.361066 -0.038873
5.08789 0.96953 5.19189 1.240344 0.957252 0.287760
7.57188 4.90363 1.11658 0.119769 0.285896 -0.438627
9.22139 3.45267 1.33086 1.521467 -1.127456 -1.683200
6.70328 2.65177 10.68426 -0.197539 -1.032950 -0.794003
5.45411 1.09392 2.50048 -0.593877 -1.079324 0.298776
7.73323 5.18019 3.83289 1.473559 -1.527423 -0.634355
9.12861 3.38805 3.99114 -0.061988 0.236576 -0.334402
6.82084 2.94054 2.59247 0.753523 0.529255 -0.257343
4.89202 0.94808 10.47323 1.180339 -0.180942 0.692323
7.66328 4.92385 6.50711 -1.205539 0.988893 0.280672
9.24421 3.45738 6.59671 0.511437 -0.663090 0.620784
6.66814 2.67154 5.30777 0.164881 0.815938 -2.071683
5.28541 1.12660 7.90697 -0.383447 -0.438451 0.771818
7.69200 5.10291 9.16528 -0.189363 -0.180880 0.073827
9.17507 3.48776 9.30964 0.536477 0.292086 1.378670
6.83202 2.80596 7.89406 0.644862 1.019047 1.535111
5.14300 5.21547 5.08508 -0.616657 -0.111303 1.216379
7.75150 8.59428 0.64002 0.888919 1.795583 -0.757509
1.11288 7.86973 1.17125 -0.660429 -0.455501 0.763328
6.86840 6.87657 10.49612 -0.451239 -0.675572 -0.550941
5.99637 6.01559 2.47098 -0.054430 0.678631 -1.332216
7.37580 0.72995 4.06119 1.615092 -0.321874 -0.473666
1.15874 7.95621 3.81677 -0.226855 -1.027038 1.541770
7.93602 7.67206 2.80440 -0.587611 -0.073773 -0.377980
4.96091 5.30646 10.61758 0.413392 -0.667768 -0.470378
7.30247 0.69640 6.58089 1.151683 -0.560485 0.841982
9.15281 7.64896 5.99326 0.930197 -0.360485 0.932504
7.07872 6.87833 5.17906 -0.879263 1.281352 2.207445
5.80574 5.95548 7.70676 1.038917 0.047036 0.027189
7.56119 0.78423 9.28346 -0.905565 -0.333632 0.301032
1.02753 7.81968 9.29450 -1.044489 -0.740703 0.358724
7.69191 7.48706 8.10022 1.972809 1.167148 -0.066933
7.34996 8.04237 10.73501 -0.594239 -0.246575 0.019674
9.12176 6.54917 7.77396 1.145221 -1.837778 1.002377
7.83028 0.86861 1.71423 0.095717 0.144817 0.729147
1.27545 8.44640 7.27033 -0.654765 -0.189273 0.034619
4.59775 4.90043 2.45269 0.279785 -0.065752 0.097600
4.59452 4.98223 8.03372 0.168455 -0.004485 0.469148
7.64701 8.24995 1.66024 -0.239894 -0.747407 -0.479543
8.25473 7.26808 5.83483 -0.562891 -0.503645 -0.394345
-----------------------------------------------------------------------------------
total drift: 0.002559 0.000294 -0.004888
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -741.7062563921 eV
energy without entropy= -741.7178670330 energy(sigma->0) = -741.71012661
d Force =-0.2235165E+00[-0.101E+02, 0.969E+01] d Energy =-0.2394733E+00 0.160E-01
d Force =-0.1971451E+02[-0.813E+02, 0.419E+02] d Ewald =-0.4265645E+01-0.154E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 784354 2
maximum distance moved by ions : 0.90E-02
--------------------------------------- Ionic step 4337 -------------------------------------------
RANDOM_SEED = 569612804 784996 2
--------------------------------------- Ionic step 4338 -------------------------------------------
RANDOM_SEED = 569612804 785638 2
--------------------------------------- Ionic step 4339 -------------------------------------------
RANDOM_SEED = 569612804 786280 2
--------------------------------------- Ionic step 4340 -------------------------------------------
RANDOM_SEED = 569612804 786922 2
--------------------------------------- Ionic step 4341 -------------------------------------------
RANDOM_SEED = 569612804 787564 2
--------------------------------------- Ionic step 4342 -------------------------------------------
RANDOM_SEED = 569612804 788206 2
--------------------------------------- Ionic step 4343 -------------------------------------------
RANDOM_SEED = 569612804 788848 2
--------------------------------------- Ionic step 4344 -------------------------------------------
RANDOM_SEED = 569612804 789490 2
--------------------------------------- Ionic step 4345 -------------------------------------------
RANDOM_SEED = 569612804 790132 2
--------------------------------------- Ionic step 4346 -------------------------------------------
--------------------------------------------
Iteration 4346( 1) number of electron 519.9999685 magnetization
--------------------------------------------
Iteration 4346( 2) number of electron 519.9999685 magnetization
--------------------------------------------
Iteration 4346( 3) number of electron 519.9999685 magnetization
--------------------------------------------
Iteration 4346( 4) number of electron 519.9999798 magnetization
--------------------------------------------
Iteration 4346( 5) number of electron 519.9999800 magnetization
--------------------------------------------
Iteration 4346( 6) number of electron 519.9999801 magnetization
--------------------------------------------
Iteration 4346( 7) number of electron 519.9999800 magnetization
--------------------------------------------
Iteration 4346( 8) number of electron 519.9999800 magnetization
--------------------------------------------
Iteration 4346( 9) number of electron 519.9999801 magnetization
--------------------------------------------
Iteration 4346( 10) number of electron 519.9999801 magnetization
--------------------------------------------
Iteration 4346( 11) number of electron 519.9999801 magnetization
--------------------------------------------
Iteration 4346( 12) number of electron 519.9999801 magnetization
--------------------------------------------
Iteration 4346( 13) number of electron 519.9999801 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 0.0951691 5.4109547 -2.0724800 3.3323076 2.0003897 -6.2495761
in kB 0.1781497 10.1289166 -3.8795330 6.2378392 3.7445850 -11.6987552
external PRESSURE = 2.1425111 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.62 kB
total pressure = 9.76 kB
Total+kin. 7.812 18.759 2.706 5.892 3.889 -11.832
energy-cutoff : 400.00
volume of cell : 855.90
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.78762 3.99911 10.62241 0.106626 0.430056 0.615864
1.51363 1.84025 1.25413 -0.163956 0.705540 -1.073801
3.60761 3.81308 2.64631 1.189781 2.354375 -0.809940
1.49704 1.82911 3.89521 0.420834 1.099466 1.762559
3.90447 3.91265 5.22739 -0.313059 1.211108 1.768714
1.59730 1.92391 6.58725 -0.170268 0.014361 0.683774
3.71263 3.87775 8.01791 1.859324 0.886595 -0.965625
1.54544 2.01159 9.18338 -0.044437 -1.050214 1.287267
4.43378 8.78591 10.58072 0.923640 -0.039531 -1.136623
1.96957 6.26534 1.21520 0.222515 -0.936617 2.323543
4.10484 8.17538 2.55760 0.082567 1.373294 0.213970
1.92229 6.19845 3.95791 -0.192092 0.210540 -1.388173
4.66973 8.81862 5.11565 0.781644 -0.047981 1.736608
2.08091 6.09835 6.53826 -0.440944 -0.161258 -0.397656
4.06576 8.39004 7.82931 0.658018 -0.832901 1.176459
2.06512 6.36530 9.35332 -0.463747 -0.321524 -1.026118
8.76908 4.57049 10.66890 -1.180608 -0.281988 -0.783625
5.79194 2.05295 1.31369 0.246814 -1.572691 0.183306
8.12266 4.00316 2.57056 0.645202 -1.187210 -0.505621
5.97101 1.98085 3.93297 0.519946 -0.835007 0.318080
8.68110 4.48154 5.23997 -0.978966 -0.600401 0.523256
6.01110 1.89814 6.58009 -0.108250 1.569593 0.570984
8.13475 3.94976 7.91200 -0.474050 0.921323 0.223910
5.93143 1.85830 9.30848 0.011793 -0.053028 0.642638
9.45948 8.97422 10.76763 0.074799 1.078704 -0.629275
5.81453 6.08382 0.94056 -0.810795 -1.081367 -1.929556
9.17786 8.88831 2.78341 0.600396 -1.021634 0.937963
6.83624 6.66222 3.57044 -0.254401 -0.529808 1.316696
9.22082 9.11705 5.33612 0.355169 -1.130723 0.786300
5.87807 6.09301 6.15333 0.566787 0.179762 -1.498923
8.79744 8.81303 8.07882 -0.095580 0.378292 -0.789027
6.50597 6.69780 8.86323 0.696114 -0.069855 2.038928
0.68932 1.05741 5.35615 0.152144 -0.330217 -1.325526
2.85903 4.70586 1.23850 0.011874 -0.654584 -0.209322
4.45147 2.95805 1.26146 -1.722847 0.409778 -0.327459
2.37813 2.67721 10.53949 0.402508 -0.303240 1.589388
0.68989 1.09382 2.61690 0.055508 -0.470064 -0.607665
2.88607 4.64743 4.00710 0.103758 0.620215 -0.247918
4.53891 3.00001 3.97347 -0.019531 -1.666061 -0.843151
2.31244 2.67987 2.60694 0.372454 -1.427919 -0.532289
0.64796 1.19586 10.65193 -0.667771 -1.123878 -0.206805
2.97471 4.70112 6.52897 -0.852012 0.207729 0.664987
4.61083 3.15497 6.65400 0.485688 -1.381495 -1.027388
2.37498 2.60737 5.24502 0.377083 -0.520236 -0.807288
0.82320 1.24700 7.90958 -0.995441 0.642321 -0.274551
2.78889 4.75719 9.35823 0.006260 0.210020 -0.426930
4.55867 3.03724 9.34428 -0.324294 0.682730 0.446946
2.49005 2.72114 7.94646 -0.247297 -0.022004 -0.746268
0.87900 5.41523 5.16305 1.268092 -0.048925 -0.245255
2.65260 0.41893 1.16607 0.346742 -0.272791 1.429967
4.96611 7.66263 1.15586 0.454877 -0.388595 -0.565186
2.97181 6.94721 10.62884 -0.154086 0.619943 0.149815
1.11727 5.71079 2.55927 -0.787892 -0.439343 0.255644
2.76361 0.38778 3.88283 -0.204697 0.326270 -0.774972
5.23021 7.75719 3.79474 -0.049111 0.971394 0.553566
3.02192 6.96884 2.62622 0.043064 -0.473473 -0.264004
0.93624 5.61659 10.67477 -0.473082 0.476331 -1.145813
2.81982 0.50988 6.54284 -0.155393 0.378459 -0.305466
5.01792 7.72385 6.42758 -0.073480 -0.300902 -0.765952
2.73605 6.88276 5.28604 0.692596 0.505038 0.042530
0.99969 5.79759 7.82332 -2.085264 0.965146 0.968148
2.63636 0.44980 9.21614 1.042370 -1.109107 -0.187479
5.17488 7.80854 9.13612 -1.670633 0.494504 -0.980734
2.98583 6.99947 7.90717 -0.256274 0.539951 -0.194402
5.10799 1.01472 5.26440 0.184653 -0.971917 -0.680721
7.59575 4.86792 1.19999 -0.730997 0.932089 -0.839645
9.21970 3.42738 1.32456 0.765695 -0.595935 0.282468
6.68214 2.60535 10.68743 -0.323482 -0.867775 0.516710
5.43605 0.90667 2.57163 0.335514 2.557312 -0.543707
7.75014 5.04725 3.80854 -0.925511 1.694634 0.708342
9.16139 3.39331 3.97673 0.229454 -0.918779 -0.094550
6.80009 2.87070 2.61379 -0.070336 0.007837 -0.464496
4.93955 0.81554 10.52235 1.620438 2.027233 0.053983
7.62455 5.00880 6.54018 0.390607 -0.882979 -0.444665
0.33928 3.28965 6.46008 -0.275001 -0.749103 1.916147
6.71888 2.78656 5.23380 -0.610908 -0.856999 0.810871
5.33900 1.10601 7.93152 -0.429558 -0.426160 -0.592007
7.65405 5.04798 9.20803 1.528366 -0.552179 -0.749176
9.21584 3.41411 9.38768 -0.368527 1.584937 -0.389002
6.89518 2.86558 7.99516 -0.562543 -0.400184 -0.687195
5.12941 5.12916 5.14553 -0.567557 0.217593 0.367448
7.80962 8.57958 0.57851 -0.993621 -1.510359 -1.510297
1.09703 7.88213 1.30711 -0.504395 0.021706 -0.635571
6.80611 6.69526 10.43955 0.980437 2.092907 1.880387
5.90236 5.93542 2.49298 0.600025 0.282835 0.686339
7.51641 0.81704 4.05096 -0.334146 -0.773409 -0.369191
1.13837 7.90192 3.91229 -1.406954 1.351476 -0.784607
7.91114 7.53261 2.79983 0.700831 1.938685 -1.099055
4.97213 5.23584 10.69167 0.274473 -0.762577 0.287567
7.39392 0.72440 6.59771 -0.815799 0.737759 0.106316
9.15247 7.60758 6.05705 -1.269029 0.394599 0.792307
6.96008 6.85475 5.20180 0.304154 1.094611 -0.370402
5.82860 5.96400 7.69079 -0.136043 -0.836013 0.737154
7.49839 0.81651 9.27101 0.274658 0.282908 1.225255
1.04711 7.83607 9.39107 -0.672057 -0.845680 0.649791
7.70153 7.56995 8.25688 1.656685 -0.031595 -1.091485
7.41543 7.99260 10.60134 -0.090780 0.170190 0.948535
8.98672 6.58090 7.88653 1.818781 -1.306166 0.292506
7.74574 0.87556 1.76200 0.162913 0.170329 0.218813
1.10848 8.46934 7.36760 0.525738 -0.681537 -0.175177
4.75042 4.69988 2.67862 -1.040577 -0.543700 -0.313819
4.58329 5.00348 8.09506 -0.788210 -0.914314 0.349750
7.63695 8.07981 1.48798 0.349856 -0.036653 0.230342
8.21248 7.21310 5.95112 0.868193 0.121890 -0.542229
-----------------------------------------------------------------------------------
total drift: 0.002177 -0.006224 -0.049942
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -742.4659849882 eV
energy without entropy= -742.4915927904 energy(sigma->0) = -742.47452092
d Force = 0.8770603E+00[-0.821E+01, 0.997E+01] d Energy = 0.7597286E+00 0.117E+00
d Force = 0.3926080E+01[-0.601E+02, 0.679E+02] d Ewald =-0.2554544E+01 0.648E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 569612804 790774 2
maximum distance moved by ions : 0.69E-02
--------------------------------------- Ionic step 4347 -------------------------------------------
RANDOM_SEED = 569612804 791416 2
--------------------------------------- Ionic step 4348 -------------------------------------------
RANDOM_SEED = 569612804 792058 2
--------------------------------------- Ionic step 4349 -------------------------------------------
RANDOM_SEED = 569612804 792700 2
--------------------------------------- Ionic step 4350 -------------------------------------------
RANDOM_SEED = 569612804 793342 2
--------------------------------------- Ionic step 4351 -------------------------------------------
RANDOM_SEED = 569612804 793984 2
--------------------------------------- Ionic step 4352 -------------------------------------------
RANDOM_SEED = 569612804 794626 2
--------------------------------------- Ionic step 4353 -------------------------------------------
RANDOM_SEED = 569612804 795268 2
--------------------------------------- Ionic step 4354 -------------------------------------------
RANDOM_SEED = 569612804 795910 2
--------------------------------------- Ionic step 4355 -------------------------------------------
RANDOM_SEED = 569612804 796552 2
--------------------------------------- Ionic step 4356 -------------------------------------------
--------------------------------------------
Iteration 4356( 1) number of electron 519.9999801 magnetization
--------------------------------------------
Iteration 4356( 2) number of electron 519.9999801 magnetization
--------------------------------------------
Iteration 4356( 3) number of electron 519.9999801 magnetization
--------------------------------------------
Iteration 4356( 4) number of electron 520.0000423 magnetization
--------------------------------------------
Iteration 4356( 5) number of electron 520.0000422 magnetization
--------------------------------------------
Iteration 4356( 6) number of electron 520.0000424 magnetization
--------------------------------------------
Iteration 4356( 7) number of electron 520.0000424 magnetization