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 2023.08.20 22:26:07
running 15 mpi-ranks, on 1 nodes
distrk: each k-point on 15 cores, 1 groups
distr: one band on NCORE= 1 cores, 15 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = 4*(Si4O7-CH2) VASP MD PT continue on-the-fly FF job 2365
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
NBLOCK = 100
TEBEG = 573
NWRITE = -1
MDALGO = 3
LANGEVIN_GAMMA = 50.0 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 0.77 0.32
NPAR = 15
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 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 C 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 C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: 4*(Si4O7-CH2) VASP MD PT continue on-the
positions in direct lattice
No initial velocities read in
MD-specific parameters
MDALGO = 3
LANGEVIN_GAMMA = 50.000 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 0.449 0.041 0.093- 47 1.65 66 1.70 53 1.72 35 1.73
2 0.207 0.019 0.466- 45 1.60 50 1.63 60 1.66 34 1.69
3 0.408 0.280 0.209- 35 1.57 37 1.62 33 1.67 89 1.80
4 0.155 0.276 0.336- 36 1.62 37 1.68 34 1.68 93 1.78
5 0.449 0.041 0.593- 54 1.65 73 1.70 60 1.72 42 1.73
6 0.207 0.019 0.966- 38 1.60 57 1.63 53 1.66 41 1.69
7 0.408 0.280 0.709- 42 1.57 44 1.62 40 1.67 90 1.80
8 0.155 0.276 0.836- 43 1.62 44 1.68 41 1.68 94 1.78
9 0.449 0.541 0.093- 33 1.65 80 1.70 39 1.72 49 1.73
10 0.207 0.519 0.466- 59 1.60 36 1.63 46 1.66 48 1.69
11 0.408 0.780 0.209- 49 1.57 51 1.62 47 1.67 91 1.80
12 0.155 0.776 0.336- 50 1.62 51 1.68 48 1.68 95 1.78
13 0.449 0.541 0.593- 40 1.65 87 1.70 46 1.72 56 1.73
14 0.207 0.519 0.966- 52 1.60 43 1.63 39 1.66 55 1.69
15 0.408 0.780 0.709- 56 1.57 58 1.62 54 1.67 92 1.80
16 0.155 0.776 0.836- 57 1.62 58 1.68 55 1.68 96 1.78
17 0.949 0.041 0.093- 75 1.65 38 1.70 81 1.72 63 1.73
18 0.707 0.019 0.466- 73 1.60 78 1.63 88 1.66 62 1.69
19 0.908 0.280 0.209- 63 1.57 65 1.62 61 1.67 93 1.80
20 0.655 0.276 0.336- 64 1.62 65 1.68 62 1.68 89 1.78
21 0.949 0.041 0.593- 82 1.65 45 1.70 88 1.72 70 1.73
22 0.707 0.019 0.966- 66 1.60 85 1.63 81 1.66 69 1.69
23 0.908 0.280 0.709- 70 1.57 72 1.62 68 1.67 94 1.80
24 0.655 0.276 0.836- 71 1.62 72 1.68 69 1.68 90 1.78
25 0.949 0.541 0.093- 61 1.65 52 1.70 67 1.72 77 1.73
26 0.707 0.519 0.466- 87 1.60 64 1.63 74 1.66 76 1.69
27 0.908 0.780 0.209- 77 1.57 79 1.62 75 1.67 95 1.80
28 0.655 0.776 0.336- 78 1.62 79 1.68 76 1.68 91 1.78
29 0.949 0.541 0.593- 68 1.65 59 1.70 74 1.72 84 1.73
30 0.707 0.519 0.966- 80 1.60 71 1.63 67 1.66 83 1.69
31 0.908 0.780 0.709- 84 1.57 86 1.62 82 1.67 96 1.80
32 0.655 0.776 0.836- 85 1.62 86 1.68 83 1.68 92 1.78
33 0.434 0.451 0.198- 9 1.65 3 1.67
34 0.218 0.188 0.431- 4 1.68 2 1.69
35 0.430 0.214 0.107- 3 1.57 1 1.73
36 0.162 0.433 0.371- 4 1.62 10 1.63
37 0.255 0.265 0.238- 3 1.62 4 1.68
38 0.106 0.022 0.057- 6 1.60 17 1.70
39 0.344 0.466 0.011- 14 1.66 9 1.72
40 0.434 0.451 0.698- 13 1.65 7 1.67
41 0.218 0.188 0.931- 8 1.68 6 1.69
42 0.430 0.214 0.607- 7 1.57 5 1.73
43 0.162 0.433 0.871- 8 1.62 14 1.63
44 0.255 0.265 0.738- 7 1.62 8 1.68
45 0.106 0.022 0.557- 2 1.60 21 1.70
46 0.344 0.466 0.511- 10 1.66 13 1.72
47 0.434 0.951 0.198- 1 1.65 11 1.67
48 0.218 0.688 0.431- 12 1.68 10 1.69
49 0.430 0.714 0.107- 11 1.57 9 1.73
50 0.162 0.933 0.371- 12 1.62 2 1.63
51 0.255 0.765 0.238- 11 1.62 12 1.68
52 0.106 0.522 0.057- 14 1.60 25 1.70
53 0.344 0.966 0.011- 6 1.66 1 1.72
54 0.434 0.951 0.698- 5 1.65 15 1.67
55 0.218 0.688 0.931- 16 1.68 14 1.69
56 0.430 0.714 0.607- 15 1.57 13 1.73
57 0.162 0.933 0.871- 16 1.62 6 1.63
58 0.255 0.765 0.738- 15 1.62 16 1.68
59 0.106 0.522 0.557- 10 1.60 29 1.70
60 0.344 0.966 0.511- 2 1.66 5 1.72
61 0.934 0.451 0.198- 25 1.65 19 1.67
62 0.718 0.188 0.431- 20 1.68 18 1.69
63 0.930 0.214 0.107- 19 1.57 17 1.73
64 0.662 0.433 0.371- 20 1.62 26 1.63
65 0.755 0.265 0.238- 19 1.62 20 1.68
66 0.606 0.022 0.057- 22 1.60 1 1.70
67 0.844 0.466 0.011- 30 1.66 25 1.72
68 0.934 0.451 0.698- 29 1.65 23 1.67
69 0.718 0.188 0.931- 24 1.68 22 1.69
70 0.930 0.214 0.607- 23 1.57 21 1.73
71 0.662 0.433 0.871- 24 1.62 30 1.63
72 0.755 0.265 0.738- 23 1.62 24 1.68
73 0.606 0.022 0.557- 18 1.60 5 1.70
74 0.844 0.466 0.511- 26 1.66 29 1.72
75 0.934 0.951 0.198- 17 1.65 27 1.67
76 0.718 0.688 0.431- 28 1.68 26 1.69
77 0.930 0.714 0.107- 27 1.57 25 1.73
78 0.662 0.933 0.371- 28 1.62 18 1.63
79 0.755 0.765 0.238- 27 1.62 28 1.68
80 0.606 0.522 0.057- 30 1.60 9 1.70
81 0.844 0.966 0.011- 22 1.66 17 1.72
82 0.934 0.951 0.698- 21 1.65 31 1.67
83 0.718 0.688 0.931- 32 1.68 30 1.69
84 0.930 0.714 0.607- 31 1.57 29 1.73
85 0.662 0.933 0.871- 32 1.62 22 1.63
86 0.755 0.765 0.738- 31 1.62 32 1.68
87 0.606 0.522 0.557- 26 1.60 13 1.70
88 0.844 0.966 0.511- 18 1.66 21 1.72
89 0.494 0.215 0.313- 98 1.09 105 1.11 20 1.78 3 1.80
90 0.494 0.215 0.813- 100 1.09 107 1.11 24 1.78 7 1.80
91 0.494 0.715 0.313- 102 1.09 109 1.11 28 1.78 11 1.80
92 0.494 0.715 0.813- 104 1.09 111 1.11 32 1.78 15 1.80
93 0.994 0.215 0.313- 106 1.09 97 1.11 4 1.78 19 1.80
94 0.994 0.215 0.813- 108 1.09 99 1.11 8 1.78 23 1.80
95 0.994 0.715 0.313- 110 1.09 101 1.11 12 1.78 27 1.80
96 0.994 0.715 0.813- 112 1.09 103 1.11 16 1.78 31 1.80
97 0.014 0.107 0.298- 93 1.11
98 0.422 0.210 0.374- 89 1.09
99 0.014 0.107 0.798- 94 1.11
100 0.422 0.210 0.874- 90 1.09
101 0.014 0.607 0.298- 95 1.11
102 0.422 0.710 0.374- 91 1.09
103 0.014 0.607 0.798- 96 1.11
104 0.422 0.710 0.874- 92 1.09
105 0.514 0.107 0.298- 89 1.11
106 0.922 0.210 0.374- 93 1.09
107 0.514 0.107 0.798- 90 1.11
108 0.922 0.210 0.874- 94 1.09
109 0.514 0.607 0.298- 91 1.11
110 0.922 0.710 0.374- 95 1.09
111 0.514 0.607 0.798- 92 1.11
112 0.922 0.710 0.874- 96 1.09
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 : 1360.7205
direct lattice vectors reciprocal lattice vectors
10.303040830 0.000000000 0.000000000 0.097058724 0.004612152 -0.002607993
-0.462937210 9.742111180 0.000000000 0.000000000 0.102647155 -0.004168300
0.338109420 0.550506580 13.556588480 0.000000000 0.000000000 0.073764871
length of vectors
10.303040830 9.753104178 13.571973574 0.097203238 0.102731754 0.073764871
position of ions in fractional coordinates (direct lattice)
0.449264380 0.040771680 0.093100320
0.207003480 0.019481430 0.465641970
0.408427120 0.280376080 0.209162880
0.155008590 0.276403880 0.336254610
0.449264380 0.040771680 0.593100320
0.207003480 0.019481430 0.965641970
0.408427120 0.280376080 0.709162880
0.155008590 0.276403880 0.836254610
0.449264380 0.540771680 0.093100320
0.207003480 0.519481430 0.465641970
0.408427120 0.780376080 0.209162880
0.155008590 0.776403880 0.336254610
0.449264380 0.540771680 0.593100320
0.207003480 0.519481430 0.965641970
0.408427120 0.780376080 0.709162880
0.155008590 0.776403880 0.836254610
0.949264380 0.040771680 0.093100320
0.707003480 0.019481430 0.465641970
0.908427120 0.280376080 0.209162880
0.655008590 0.276403880 0.336254610
0.949264380 0.040771680 0.593100320
0.707003480 0.019481430 0.965641970
0.908427120 0.280376080 0.709162880
0.655008590 0.276403880 0.836254610
0.949264380 0.540771680 0.093100320
0.707003480 0.519481430 0.465641970
0.908427120 0.780376080 0.209162880
0.655008590 0.776403880 0.336254610
0.949264380 0.540771680 0.593100320
0.707003480 0.519481430 0.965641970
0.908427120 0.780376080 0.709162880
0.655008590 0.776403880 0.836254610
0.434432720 0.450800500 0.198319030
0.218366950 0.188151390 0.430814530
0.429931790 0.213845030 0.106869150
0.161956450 0.433485710 0.371122020
0.254782130 0.265250880 0.237801970
0.105873200 0.022257130 0.056539910
0.344466340 0.466220130 0.011366640
0.434432720 0.450800500 0.698319030
0.218366950 0.188151390 0.930814530
0.429931790 0.213845030 0.606869150
0.161956450 0.433485710 0.871122020
0.254782130 0.265250880 0.737801970
0.105873200 0.022257130 0.556539910
0.344466340 0.466220130 0.511366640
0.434432720 0.950800500 0.198319030
0.218366950 0.688151390 0.430814530
0.429931790 0.713845030 0.106869150
0.161956450 0.933485710 0.371122020
0.254782130 0.765250880 0.237801970
0.105873200 0.522257130 0.056539910
0.344466340 0.966220130 0.011366640
0.434432720 0.950800500 0.698319030
0.218366950 0.688151390 0.930814530
0.429931790 0.713845030 0.606869150
0.161956450 0.933485710 0.871122020
0.254782130 0.765250880 0.737801970
0.105873200 0.522257130 0.556539910
0.344466340 0.966220130 0.511366640
0.934432720 0.450800500 0.198319030
0.718366950 0.188151390 0.430814530
0.929931790 0.213845030 0.106869150
0.661956450 0.433485710 0.371122020
0.754782130 0.265250880 0.237801970
0.605873200 0.022257130 0.056539910
0.844466340 0.466220130 0.011366640
0.934432720 0.450800500 0.698319030
0.718366950 0.188151390 0.930814530
0.929931790 0.213845030 0.606869150
0.661956450 0.433485710 0.871122020
0.754782130 0.265250880 0.737801970
0.605873200 0.022257130 0.556539910
0.844466340 0.466220130 0.511366640
0.934432720 0.950800500 0.198319030
0.718366950 0.688151390 0.430814530
0.929931790 0.713845030 0.106869150
0.661956450 0.933485710 0.371122020
0.754782130 0.765250880 0.237801970
0.605873200 0.522257130 0.056539910
0.844466340 0.966220130 0.011366640
0.934432720 0.950800500 0.698319030
0.718366950 0.688151390 0.930814530
0.929931790 0.713845030 0.606869150
0.661956450 0.933485710 0.871122020
0.754782130 0.765250880 0.737801970
0.605873200 0.522257130 0.556539910
0.844466340 0.966220130 0.511366640
0.493904480 0.214579870 0.313419550
0.493904480 0.214579870 0.813419550
0.493904480 0.714579870 0.313419550
0.493904480 0.714579870 0.813419550
0.993904480 0.214579870 0.313419550
0.993904480 0.214579870 0.813419550
0.993904480 0.714579870 0.313419550
0.993904480 0.714579870 0.813419550
0.013917370 0.106644830 0.298099230
0.421556090 0.210437700 0.374060530
0.013917370 0.106644830 0.798099230
0.421556090 0.210437700 0.874060530
0.013917370 0.606644830 0.298099230
0.421556090 0.710437700 0.374060530
0.013917370 0.606644830 0.798099230
0.421556090 0.710437700 0.874060530
0.513917370 0.106644830 0.298099230
0.921556090 0.210437700 0.374060530
0.513917370 0.106644830 0.798099230
0.921556090 0.210437700 0.874060530
0.513917370 0.606644830 0.298099230
0.921556090 0.710437700 0.374060530
0.513917370 0.606644830 0.798099230
0.921556090 0.710437700 0.874060530
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
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.048529362 0.002306076 -0.001303997 0.500000000 -0.000000000 0.000000000
0.000000000 0.051323578 -0.002084150 0.000000000 0.500000000 -0.000000000
0.000000000 0.000000000 0.073764871 0.000000000 0.000000000 1.000000000
Length of vectors
0.048601619 0.051365877 0.073764871
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 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
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.048529 0.002306 -0.001304 1.000000
0.000000 0.051324 -0.002084 1.000000
0.048529 0.053630 -0.003388 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 315
number of dos NEDOS = 301 number of ions NIONS = 112
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 168000
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4327
dimension x,y,z NGX = 50 NGY = 48 NGZ = 70
dimension x,y,z NGXF= 100 NGYF= 96 NGZF= 140
support grid NGXF= 100 NGYF= 96 NGZF= 140
ions per type = 32 56 8 16
NGX,Y,Z is equivalent to a cutoff of 8.07, 8.18, 8.57 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.14, 16.36, 17.15 a.u.
SYSTEM = 4*(Si4O7-CH2) VASP MD PT continue on-the
POSCAR = 4*(Si4O7-CH2) VASP MD PT continue on-the
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. 16.80 15.90 22.13*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 10000 number of steps for IOM
NBLOCK = 100; 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 = 573.0 initial temperature
TEBEG = 573.0; TEEND = 573.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.31E+46 mass= -0.243E-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 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 512.0000 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 = 0.79E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.15 81.99
Fermi-wavevector in a.u.,A,eV,Ry = 1.181885 2.233439 19.005324 1.396852
Thomas-Fermi vector in A = 2.318150
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 59
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 : 1360.72
direct lattice vectors reciprocal lattice vectors
10.303040830 0.000000000 0.000000000 0.097058724 0.004612152 -0.002607993
-0.462937210 9.742111180 0.000000000 0.000000000 0.102647155 -0.004168300
0.338109420 0.550506580 13.556588480 0.000000000 0.000000000 0.073764871
length of vectors
10.303040830 9.753104178 13.571973574 0.097203238 0.102731754 0.073764871
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04852936 0.00230608 -0.00130400 0.250
0.00000000 0.05132358 -0.00208415 0.250
0.04852936 0.05362965 -0.00338815 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 -0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 -0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.44926438 0.04077168 0.09310032
0.20700348 0.01948143 0.46564197
0.40842712 0.28037608 0.20916288
0.15500859 0.27640388 0.33625461
0.44926438 0.04077168 0.59310032
0.20700348 0.01948143 0.96564197
0.40842712 0.28037608 0.70916288
0.15500859 0.27640388 0.83625461
0.44926438 0.54077168 0.09310032
0.20700348 0.51948143 0.46564197
0.40842712 0.78037608 0.20916288
0.15500859 0.77640388 0.33625461
0.44926438 0.54077168 0.59310032
0.20700348 0.51948143 0.96564197
0.40842712 0.78037608 0.70916288
0.15500859 0.77640388 0.83625461
0.94926438 0.04077168 0.09310032
0.70700348 0.01948143 0.46564197
0.90842712 0.28037608 0.20916288
0.65500859 0.27640388 0.33625461
0.94926438 0.04077168 0.59310032
0.70700348 0.01948143 0.96564197
0.90842712 0.28037608 0.70916288
0.65500859 0.27640388 0.83625461
0.94926438 0.54077168 0.09310032
0.70700348 0.51948143 0.46564197
0.90842712 0.78037608 0.20916288
0.65500859 0.77640388 0.33625461
0.94926438 0.54077168 0.59310032
0.70700348 0.51948143 0.96564197
0.90842712 0.78037608 0.70916288
0.65500859 0.77640388 0.83625461
0.43443272 0.45080050 0.19831903
0.21836695 0.18815139 0.43081453
0.42993179 0.21384503 0.10686915
0.16195645 0.43348571 0.37112202
0.25478213 0.26525088 0.23780197
0.10587320 0.02225713 0.05653991
0.34446634 0.46622013 0.01136664
0.43443272 0.45080050 0.69831903
0.21836695 0.18815139 0.93081453
0.42993179 0.21384503 0.60686915
0.16195645 0.43348571 0.87112202
0.25478213 0.26525088 0.73780197
0.10587320 0.02225713 0.55653991
0.34446634 0.46622013 0.51136664
0.43443272 0.95080050 0.19831903
0.21836695 0.68815139 0.43081453
0.42993179 0.71384503 0.10686915
0.16195645 0.93348571 0.37112202
0.25478213 0.76525088 0.23780197
0.10587320 0.52225713 0.05653991
0.34446634 0.96622013 0.01136664
0.43443272 0.95080050 0.69831903
0.21836695 0.68815139 0.93081453
0.42993179 0.71384503 0.60686915
0.16195645 0.93348571 0.87112202
0.25478213 0.76525088 0.73780197
0.10587320 0.52225713 0.55653991
0.34446634 0.96622013 0.51136664
0.93443272 0.45080050 0.19831903
0.71836695 0.18815139 0.43081453
0.92993179 0.21384503 0.10686915
0.66195645 0.43348571 0.37112202
0.75478213 0.26525088 0.23780197
0.60587320 0.02225713 0.05653991
0.84446634 0.46622013 0.01136664
0.93443272 0.45080050 0.69831903
0.71836695 0.18815139 0.93081453
0.92993179 0.21384503 0.60686915
0.66195645 0.43348571 0.87112202
0.75478213 0.26525088 0.73780197
0.60587320 0.02225713 0.55653991
0.84446634 0.46622013 0.51136664
0.93443272 0.95080050 0.19831903
0.71836695 0.68815139 0.43081453
0.92993179 0.71384503 0.10686915
0.66195645 0.93348571 0.37112202
0.75478213 0.76525088 0.23780197
0.60587320 0.52225713 0.05653991
0.84446634 0.96622013 0.01136664
0.93443272 0.95080050 0.69831903
0.71836695 0.68815139 0.93081453
0.92993179 0.71384503 0.60686915
0.66195645 0.93348571 0.87112202
0.75478213 0.76525088 0.73780197
0.60587320 0.52225713 0.55653991
0.84446634 0.96622013 0.51136664
0.49390448 0.21457987 0.31341955
0.49390448 0.21457987 0.81341955
0.49390448 0.71457987 0.31341955
0.49390448 0.71457987 0.81341955
0.99390448 0.21457987 0.31341955
0.99390448 0.21457987 0.81341955
0.99390448 0.71457987 0.31341955
0.99390448 0.71457987 0.81341955
0.01391737 0.10664483 0.29809923
0.42155609 0.21043770 0.37406053
0.01391737 0.10664483 0.79809923
0.42155609 0.21043770 0.87406053
0.01391737 0.60664483 0.29809923
0.42155609 0.71043770 0.37406053
0.01391737 0.60664483 0.79809923
0.42155609 0.71043770 0.87406053
0.51391737 0.10664483 0.29809923
0.92155609 0.21043770 0.37406053
0.51391737 0.10664483 0.79809923
0.92155609 0.21043770 0.87406053
0.51391737 0.60664483 0.29809923
0.92155609 0.71043770 0.37406053
0.51391737 0.60664483 0.79809923
0.92155609 0.71043770 0.87406053
position of ions in cartesian coordinates (Angst):
4.64139262 0.44845458 1.26212273
2.28118456 0.44612923 6.31251657
4.14896471 2.84660049 2.83553509
1.58279304 2.87786770 4.55846537
4.81044733 0.72370787 8.04041697
2.45023927 0.72138252 13.09081081
4.31801942 3.12185378 9.61382933
1.75184775 3.15312099 11.33675961
4.40992401 5.31951017 1.26212273
2.04971596 5.31718482 6.31251657
3.91749611 7.71765608 2.83553509
1.35132444 7.74892329 4.55846537
4.57897872 5.59476346 8.04041697
2.21877067 5.59243811 13.09081081
4.08655082 7.99290937 9.61382933
1.52037915 8.02417658 11.33675961
9.79291303 0.44845458 1.26212273
7.43270498 0.44612923 6.31251657
9.30048513 2.84660049 2.83553509
6.73431346 2.87786770 4.55846537
9.96196774 0.72370787 8.04041697
7.60175969 0.72138252 13.09081081
9.46953984 3.12185378 9.61382933
6.90336817 3.15312099 11.33675961
9.56144443 5.31951017 1.26212273
7.20123637 5.31718482 6.31251657
9.06901652 7.71765608 2.83553509
6.50284485 7.74892329 4.55846537
9.73049914 5.59476346 8.04041697
7.37029108 5.59243811 13.09081081
9.23807123 7.99290937 9.61382933
6.67189956 8.02417658 11.33675961
4.33433926 4.50092452 2.68852948
2.30840377 2.07015799 5.84037529
4.36674143 2.14213423 1.44878109
1.59344710 4.42737110 5.03114850
2.58263927 2.71501511 3.22378345
1.09962892 0.24795703 0.76648829
3.33706329 4.54822575 0.15409286
4.50339397 4.77617781 9.46682372
2.47745848 2.34541128 12.61866953
4.53579614 2.41738752 8.22707533
1.76250181 4.70262439 11.80944274
2.75169398 2.99026840 10.00207769
1.26868363 0.52321032 7.54478253
3.50611800 4.82347904 6.93238710
4.10287065 9.37198011 2.68852948
2.07693517 6.94121358 5.84037529
4.13527283 7.01318982 1.44878109
1.36197850 9.29842669 5.03114850
2.35117067 7.58607070 3.22378345
0.86816032 5.11901262 0.76648829
3.10559468 9.41928134 0.15409286
4.27192536 9.64723340 9.46682372
2.24598988 7.21646687 12.61866953
4.30432754 7.28844311 8.22707533
1.53103321 9.57367998 11.80944274
2.52022538 7.86132399 10.00207769
1.03721503 5.39426591 7.54478253
3.27464939 9.69453463 6.93238710
9.48585967 4.50092452 2.68852948
7.45992419 2.07015799 5.84037529
9.51826185 2.14213423 1.44878109
6.74496752 4.42737110 5.03114850
7.73415969 2.71501511 3.22378345
6.25114934 0.24795703 0.76648829
8.48858370 4.54822575 0.15409286
9.65491438 4.77617781 9.46682372
7.62897890 2.34541128 12.61866953
9.68731656 2.41738752 8.22707533
6.91402223 4.70262439 11.80944274
7.90321440 2.99026840 10.00207769
6.42020405 0.52321032 7.54478253
8.65763841 4.82347904 6.93238710
9.25439107 9.37198011 2.68852948
7.22845558 6.94121358 5.84037529
9.28679324 7.01318982 1.44878109
6.51349891 9.29842669 5.03114850
7.50269108 7.58607070 3.22378345
6.01968073 5.11901262 0.76648829
8.25711510 9.41928134 0.15409286
9.42344578 9.64723340 9.46682372
7.39751029 7.21646687 12.61866953
9.45584795 7.28844311 8.22707533
6.68255362 9.57367998 11.80944274
7.67174579 7.86132399 10.00207769
6.18873544 5.39426591 7.54478253
8.42616981 9.69453463 6.93238710
5.09535112 2.26300048 4.24889986
5.26440583 2.53825377 11.02719410
4.86388251 7.13405607 4.24889986
5.03293722 7.40930936 11.02719410
10.24687153 2.26300048 4.24889986
10.41592624 2.53825377 11.02719410
10.01540293 7.13405607 4.24889986
10.18445764 7.40930936 11.02719410
0.19481153 1.20305138 4.04120859
4.37236355 2.25603025 5.07098467
0.36386624 1.47830467 10.81950283
4.54141826 2.53128354 11.84927891
-0.03665708 6.07410697 4.04120859
4.14089495 7.12708584 5.07098467
0.13239763 6.34936026 10.81950283
4.30994966 7.40233913 11.84927891
5.34633194 1.20305138 4.04120859
9.52388397 2.25603025 5.07098467
5.51538665 1.47830467 10.81950283
9.69293868 2.53128354 11.84927891
5.11486334 6.07410697 4.04120859
9.29241536 7.12708584 5.07098467
5.28391805 6.34936026 10.81950283
9.46147007 7.40233913 11.84927891
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24725
k-point 2 : 0.5000 0.0000-0.0000 plane waves: 24704
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 24708
k-point 4 : 0.5000 0.5000-0.0000 plane waves: 24722
maximum and minimum number of plane-waves per node : 24725 24704
maximum number of plane-waves: 24725
maximum index in each direction:
IXMAX= 16 IYMAX= 15 IZMAX= 22
IXMIN= -17 IYMIN= -16 IZMIN= -22
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 90 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 151863. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 69653. kBytes
fftplans : 3867. kBytes
grid : 13607. kBytes
one-center: 344. kBytes
wavefun : 34392. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 31 NGZ = 45
(NGX =100 NGY = 96 NGZ =140)
gives a total of 46035 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 512.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 454 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.160
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 2x 3
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2520
total energy-change (2. order) : 0.2892321E+04 (-0.2278394E+05)
number of electron 512.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 665.80650316
Ewald energy TEWEN = -18015.49612728
-Hartree energ DENC = -9966.03221210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1423.26006005
PAW double counting = 23129.05310355 -22671.49093346
entropy T*S EENTRO = -0.01274756
eigenvalues EBANDS = -554.28509178
atomic energy EATOM = 28881.51877091
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2892.32132550 eV
energy without entropy = 2892.33407306 energy(sigma->0) = 2892.32557468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3539849E+04 (-0.3460474E+04)
number of electron 512.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 665.80650316
Ewald energy TEWEN = -18015.49612728
-Hartree energ DENC = -9966.03221210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1423.26006005
PAW double counting = 23129.05310355 -22671.49093346
entropy T*S EENTRO = 0.02483819
eigenvalues EBANDS = -4094.17161842
atomic energy EATOM = 28881.51877091
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -647.52761539 eV
energy without entropy = -647.55245358 energy(sigma->0) = -647.53589479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) :-0.2618510E+03 (-0.2606811E+03)
number of electron 512.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 665.80650316
Ewald energy TEWEN = -18015.49612728
-Hartree energ DENC = -9966.03221210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1423.26006005
PAW double counting = 23129.05310355 -22671.49093346
entropy T*S EENTRO = 0.13159064
eigenvalues EBANDS = -4356.12934970
atomic energy EATOM = 28881.51877091
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -909.37859422 eV
energy without entropy = -909.51018486 energy(sigma->0) = -909.42245777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3150
total energy-change (2. order) :-0.5136305E+01 (-0.5120175E+01)
number of electron 512.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 665.80650316
Ewald energy TEWEN = -18015.49612728
-Hartree energ DENC = -9966.03221210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1423.26006005
PAW double counting = 23129.05310355 -22671.49093346
entropy T*S EENTRO = 0.13189232
eigenvalues EBANDS = -4361.26595608
atomic energy EATOM = 28881.51877091
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -914.51489892 eV
energy without entropy = -914.64679125 energy(sigma->0) = -914.55886303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2955
total energy-change (2. order) :-0.1097308E+00 (-0.1095959E+00)
number of electron 512.0000066 magnetization
Broyden mixing:
rms(total) = 0.76153E+01 rms(broyden)= 0.76112E+01
rms(prec ) = 0.85461E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 665.80650316
Ewald energy TEWEN = -18015.49612728
-Hartree energ DENC = -9966.03221210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1423.26006005
PAW double counting = 23129.05310355 -22671.49093346
entropy T*S EENTRO = 0.13189815
eigenvalues EBANDS = -4361.37569266
atomic energy EATOM = 28881.51877091
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -914.62462968 eV
energy without entropy = -914.75652783 energy(sigma->0) = -914.66859573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2835
total energy-change (2. order) : 0.1026712E+03 (-0.4261029E+02)
number of electron 512.0000052 magnetization
Broyden mixing:
rms(total) = 0.35681E+01 rms(broyden)= 0.35661E+01
rms(prec ) = 0.36849E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 665.80650316
Ewald energy TEWEN = -18015.49612728
-Hartree energ DENC = -11031.62852809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1495.34787482
PAW double counting = 39931.56280697 -39492.21621067
entropy T*S EENTRO = 0.11925037
eigenvalues EBANDS = -3246.96777957
atomic energy EATOM = 28881.51877091
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -811.95343938 eV
energy without entropy = -812.07268974 energy(sigma->0) = -811.99318950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3315
total energy-change (2. order) : 0.1417695E+01 (-0.1685844E+01)
number of electron 512.0000046 magnetization
Broyden mixing:
rms(total) = 0.14393E+01 rms(broyden)= 0.14392E+01
rms(prec ) = 0.15157E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 665.80650316
Ewald energy TEWEN = -18015.49612728
-Hartree energ DENC = -11162.69602858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1505.13942808
PAW double counting = 57257.74192672 -56817.73512098
entropy T*S EENTRO = 0.12713465
eigenvalues EBANDS = -3124.94223155
atomic energy EATOM = 28881.51877091
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -810.53574487 eV
energy without entropy = -810.66287952 energy(sigma->0) = -810.57812308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) : 0.2067015E+00 (-0.1730728E+00)
number of electron 512.0000044 magnetization
Broyden mixing:
rms(total) = 0.59642E+00 rms(broyden)= 0.59639E+00
rms(prec ) = 0.63508E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 665.80650316
Ewald energy TEWEN = -18015.49612728
-Hartree energ DENC = -11222.74818070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1509.81208677
PAW double counting = 66368.41741182 -65928.48049220
entropy T*S EENTRO = 0.13290945
eigenvalues EBANDS = -3069.29192525
atomic energy EATOM = 28881.51877091
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -810.32904332 eV
energy without entropy = -810.46195276 energy(sigma->0) = -810.37334647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2940
total energy-change (2. order) :-0.5939043E-01 (-0.3878402E-01)
number of electron 512.0000045 magnetization
Broyden mixing:
rms(total) = 0.95005E-01 rms(broyden)= 0.94971E-01
rms(prec ) = 0.10090E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 665.80650316
Ewald energy TEWEN = -18015.49612728
-Hartree energ DENC = -11296.69141401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1515.43074984
PAW double counting = 73322.69471524 -72883.26171646
entropy T*S EENTRO = 0.13236260
eigenvalues EBANDS = -3000.52227776
atomic energy EATOM = 28881.51877091
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -810.38843375 eV
energy without entropy = -810.52079635 energy(sigma->0) = -810.43255462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) :-0.1391942E-01 (-0.2391351E-02)
number of electron 512.0000045 magnetization
Broyden mixing:
rms(total) = 0.62679E-01 rms(broyden)= 0.62667E-01
rms(prec ) = 0.66317E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 665.80650316
Ewald energy TEWEN = -18015.49612728
-Hartree energ DENC = -11298.08896812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1515.49996501
PAW double counting = 72961.47706865 -72521.97406534
entropy T*S EENTRO = 0.13180213
eigenvalues EBANDS = -2999.27730230
atomic energy EATOM = 28881.51877091
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -810.40235317 eV
energy without entropy = -810.53415530 energy(sigma->0) = -810.44628721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3090
total energy-change (2. order) :-0.8256806E-02 (-0.1286778E-02)
number of electron 512.0000045 magnetization
Broyden mixing:
rms(total) = 0.29377E-01 rms(broyden)= 0.29329E-01
rms(prec ) = 0.34769E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 665.80650316
Ewald energy TEWEN = -18015.49612728
-Hartree energ DENC = -11301.12598703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1515.68992577
PAW double counting = 72699.11957845 -72259.56558234
entropy T*S EENTRO = 0.13204152
eigenvalues EBANDS = -2996.48973314
atomic energy EATOM = 28881.51877091
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -810.41060998 eV
energy without entropy = -810.54265150 energy(sigma->0) = -810.45462382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.1631227E-02 (-0.7006193E-03)
number of electron 512.0000045 magnetization
Broyden mixing:
rms(total) = 0.16236E-01 rms(broyden)= 0.16118E-01
rms(prec ) = 0.21188E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 665.80650316
Ewald energy TEWEN = -18015.49612728
-Hartree energ DENC = -11302.79166186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1515.79314206
PAW double counting = 72567.03273115 -72127.45692861
entropy T*S EENTRO = 0.13208444
eigenvalues EBANDS = -2994.95075518
atomic energy EATOM = 28881.51877091
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -810.41224120 eV
energy without entropy = -810.54432565 energy(sigma->0) = -810.45626935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3285
total energy-change (2. order) : 0.3418742E-04 (-0.2446278E-03)
number of electron 512.0000045 magnetization
Broyden mixing:
rms(total) = 0.51302E-02 rms(broyden)= 0.50739E-02
rms(prec ) = 0.60381E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 665.80650316
Ewald energy TEWEN = -18015.49612728
-Hartree energ DENC = -11303.37963529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1515.82789017
PAW double counting = 72526.50054994 -72086.91834418
entropy T*S EENTRO = 0.13202263
eigenvalues EBANDS = -2994.40383708
atomic energy EATOM = 28881.51877091
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -810.41220701 eV
energy without entropy = -810.54422965 energy(sigma->0) = -810.45621456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) :-0.1671673E-03 (-0.5135492E-04)
number of electron 512.0000045 magnetization
Broyden mixing:
rms(total) = 0.42074E-02 rms(broyden)= 0.41967E-02
rms(prec ) = 0.50557E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 665.80650316
Ewald energy TEWEN = -18015.49612728
-Hartree energ DENC = -11303.78501950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1515.85264200
PAW double counting = 72510.51180622 -72070.92411221
entropy T*S EENTRO = 0.13199968
eigenvalues EBANDS = -2994.02883717
atomic energy EATOM = 28881.51877091
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -810.41237418 eV
energy without entropy = -810.54437386 energy(sigma->0) = -810.45637408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2865
total energy-change (2. order) :-0.1007668E-04 (-0.9783100E-05)
number of electron 512.0000045 magnetization
Broyden mixing:
rms(total) = 0.24319E-02 rms(broyden)= 0.24266E-02
rms(prec ) = 0.26587E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 665.80650316
Ewald energy TEWEN = -18015.49612728
-Hartree energ DENC = -11303.87787748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1515.85832940
PAW double counting = 72510.77730034 -72071.18833432
entropy T*S EENTRO = 0.13198811
eigenvalues EBANDS = -2993.94293711
atomic energy EATOM = 28881.51877091
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -810.41238426 eV
energy without entropy = -810.54437237 energy(sigma->0) = -810.45638030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2205
total energy-change (2. order) :-0.1968035E-04 (-0.3397019E-05)
number of electron 512.0000045 magnetization
Broyden mixing:
rms(total) = 0.11668E-02 rms(broyden)= 0.11646E-02
rms(prec ) = 0.13571E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 665.80650316
Ewald energy TEWEN = -18015.49612728
-Hartree energ DENC = -11303.99751299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1515.86566219
PAW double counting = 72516.84878354 -72077.25897523
entropy T*S EENTRO = 0.13197862
eigenvalues EBANDS = -2993.83148687
atomic energy EATOM = 28881.51877091
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -810.41240394 eV
energy without entropy = -810.54438256 energy(sigma->0) = -810.45639681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1845
total energy-change (2. order) :-0.8688075E-05 (-0.1315848E-05)
number of electron 512.0000045 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 665.80650316
Ewald energy TEWEN = -18015.49612728
-Hartree energ DENC = -11304.11937758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1515.87311555
PAW double counting = 72519.62647055 -72080.03562258
entropy T*S EENTRO = 0.13197536
eigenvalues EBANDS = -2993.71812072
atomic energy EATOM = 28881.51877091
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -810.41241263 eV
energy without entropy = -810.54438799 energy(sigma->0) = -810.45640441
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -87.8746 2 -87.1816 3 -86.5585 4 -86.6489 5 -87.8746
6 -87.1818 7 -86.5586 8 -86.6491 9 -87.8747 10 -87.1818
11 -86.5587 12 -86.6491 13 -87.8747 14 -87.1819 15 -86.5587
16 -86.6492 17 -87.8747 18 -87.1817 19 -86.5585 20 -86.6490
21 -87.8746 22 -87.1817 23 -86.5586 24 -86.6490 25 -87.8747
26 -87.1818 27 -86.5587 28 -86.6492 29 -87.8747 30 -87.1817
31 -86.5587 32 -86.6491 33 -73.0592 34 -72.5341 35 -73.4237
36 -73.2177 37 -72.6028 38 -73.0167 39 -73.1266 40 -73.0592
41 -72.5341 42 -73.4237 43 -73.2175 44 -72.6027 45 -73.0172
46 -73.1267 47 -73.0592 48 -72.5334 49 -73.4237 50 -73.2177
51 -72.6026 52 -73.0168 53 -73.1265 54 -73.0593 55 -72.5340
56 -73.4237 57 -73.2175 58 -72.6026 59 -73.0168 60 -73.1266
61 -73.0593 62 -72.5344 63 -73.4237 64 -73.2177 65 -72.6029
66 -73.0166 67 -73.1265 68 -73.0592 69 -72.5335 70 -73.4237
71 -73.2174 72 -72.6026 73 -73.0173 74 -73.1267 75 -73.0593
76 -72.5337 77 -73.4237 78 -73.2176 79 -72.6027 80 -73.0164
81 -73.1264 82 -73.0593 83 -72.5334 84 -73.4237 85 -73.2175
86 -72.6024 87 -73.0169 88 -73.1267 89 -50.3522 90 -50.3520
91 -50.3522 92 -50.3521 93 -50.3522 94 -50.3520 95 -50.3522
96 -50.3522 97 -34.6074 98 -34.6560 99 -34.6074 100 -34.6561
101 -34.6074 102 -34.6562 103 -34.6074 104 -34.6562 105 -34.6074
106 -34.6561 107 -34.6074 108 -34.6561 109 -34.6075 110 -34.6562
111 -34.6074 112 -34.6561
E-fermi : 0.8707 XC(G=0): -8.8657 alpha+bet : -9.6362
Fermi energy: 0.8706802655
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -18.4227 2.00000
3 -18.3024 2.00000
4 -18.2995 2.00000
5 -18.1167 2.00000
6 -18.1056 2.00000
7 -18.1041 2.00000
8 -18.0840 2.00000
9 -18.0652 2.00000
10 -17.8956 2.00000
11 -17.8862 2.00000
12 -17.8754 2.00000
13 -17.8605 2.00000
14 -17.8483 2.00000
15 -17.7991 2.00000
16 -17.7512 2.00000
17 -17.6619 2.00000
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19 -17.5696 2.00000
20 -17.4118 2.00000
21 -17.2834 2.00000
22 -17.2743 2.00000
23 -17.2491 2.00000
24 -17.1706 2.00000
25 -17.1131 2.00000
26 -17.1072 2.00000
27 -17.0413 2.00000
28 -17.0211 2.00000
29 -16.9673 2.00000
30 -16.9414 2.00000
31 -16.8915 2.00000
32 -16.8448 2.00000
33 -16.8283 2.00000
34 -16.8093 2.00000
35 -16.7042 2.00000
36 -16.6906 2.00000
37 -16.6615 2.00000
38 -16.5831 2.00000
39 -16.5743 2.00000
40 -16.5723 2.00000
41 -16.5589 2.00000
42 -16.5498 2.00000
43 -16.5471 2.00000
44 -16.5251 2.00000
45 -16.5240 2.00000
46 -16.5082 2.00000
47 -16.4928 2.00000
48 -16.4697 2.00000
49 -16.2502 2.00000
50 -16.2208 2.00000
51 -16.2047 2.00000
52 -16.1963 2.00000
53 -16.1704 2.00000
54 -16.1435 2.00000
55 -16.1184 2.00000
56 -16.1150 2.00000
57 -10.2333 2.00000
58 -10.2144 2.00000
59 -10.1884 2.00000
60 -10.1833 2.00000
61 -9.9471 2.00000
62 -9.9416 2.00000
63 -9.9410 2.00000
64 -9.9115 2.00000
65 -8.0419 2.00000
66 -7.6909 2.00000
67 -7.5571 2.00000
68 -7.5183 2.00000
69 -7.4276 2.00000
70 -7.2404 2.00000
71 -7.2314 2.00000
72 -7.1327 2.00000
73 -6.8972 2.00000
74 -6.8541 2.00000
75 -6.8262 2.00000
76 -6.6699 2.00000
77 -6.6609 2.00000
78 -6.5676 2.00000
79 -6.4994 2.00000
80 -6.4858 2.00000
81 -6.1888 2.00000
82 -6.0281 2.00000
83 -6.0239 2.00000
84 -5.7041 2.00000
85 -5.6480 2.00000
86 -5.5598 2.00000
87 -5.5585 2.00000
88 -5.5104 2.00000
89 -5.3842 2.00000
90 -5.3371 2.00000
91 -5.2666 2.00000
92 -5.0331 2.00000
93 -5.0149 2.00000
94 -5.0109 2.00000
95 -4.9825 2.00000
96 -4.8534 2.00000
97 -4.6080 2.00000
98 -4.5968 2.00000
99 -4.5607 2.00000
100 -4.5344 2.00000
101 -4.5234 2.00000
102 -4.5227 2.00000
103 -4.5207 2.00000
104 -4.5001 2.00000
105 -4.4633 2.00000
106 -4.4027 2.00000
107 -4.3104 2.00000
108 -4.2933 2.00000
109 -4.2489 2.00000
110 -4.2262 2.00000
111 -4.2049 2.00000
112 -4.2001 2.00000
113 -4.1183 2.00000
114 -4.0947 2.00000
115 -4.0827 2.00000
116 -4.0416 2.00000
117 -4.0315 2.00000
118 -4.0124 2.00000
119 -3.9792 2.00000
120 -3.7831 2.00000
121 -3.3059 2.00000
122 -3.2572 2.00000
123 -3.2422 2.00000
124 -3.1983 2.00000
125 -3.1768 2.00000
126 -3.1611 2.00000
127 -3.1384 2.00000
128 -3.1104 2.00000
129 -3.0110 2.00000
130 -2.9900 2.00000
131 -2.9790 2.00000
132 -2.8534 2.00000
133 -2.8308 2.00000
134 -2.7968 2.00000
135 -2.6845 2.00000
136 -2.6580 2.00000
137 -2.6303 2.00000
138 -2.6169 2.00000
139 -2.5421 2.00000
140 -2.4583 2.00000
141 -2.3421 2.00000
142 -2.3401 2.00000
143 -2.2901 2.00000
144 -2.2814 2.00000
145 -2.2100 2.00000
146 -2.1486 2.00000
147 -2.1403 2.00000
148 -2.1232 2.00000
149 -2.0937 2.00000
150 -2.0930 2.00000
151 -2.0918 2.00000
152 -2.0666 2.00000
153 -2.0580 2.00000
154 -2.0212 2.00000
155 -1.9869 2.00000
156 -1.8085 2.00000
157 -1.7961 2.00000
158 -1.7767 2.00000
159 -1.7727 2.00000
160 -1.7572 2.00000
161 -1.7562 2.00000
162 -1.6931 2.00000
163 -1.6495 2.00000
164 -1.6481 2.00000
165 -1.6442 2.00000
166 -1.6268 2.00000
167 -1.6214 2.00000
168 -1.5949 2.00000
169 -1.5567 2.00000
170 -1.5466 2.00000
171 -1.5206 2.00000
172 -1.4868 2.00000
173 -1.4757 2.00000
174 -1.4057 2.00000
175 -1.3605 2.00000
176 -1.3553 2.00000
177 -1.3333 2.00000
178 -1.3222 2.00000
179 -1.2974 2.00000
180 -1.2702 2.00000
181 -1.2493 2.00000
182 -1.1581 2.00000
183 -1.1432 2.00000
184 -1.1346 2.00000
185 -1.1208 2.00000
186 -1.1189 2.00000
187 -1.1164 2.00000
188 -1.1143 2.00000
189 -1.1054 2.00000
190 -1.1007 2.00000
191 -1.0779 2.00000
192 -1.0668 2.00000
193 -0.9726 2.00000
194 -0.9647 2.00000
195 -0.9310 2.00000
196 -0.9169 2.00000
197 -0.9042 2.00000
198 -0.8820 2.00000
199 -0.8199 2.00000
200 -0.8165 2.00000
201 -0.8009 2.00000
202 -0.7877 2.00000
203 -0.7752 2.00000
204 -0.7515 2.00000
205 -0.7084 2.00000
206 -0.6983 2.00000
207 -0.6772 2.00000
208 -0.6297 2.00000
209 -0.5956 2.00000
210 -0.5912 2.00000
211 -0.5777 2.00000
212 -0.5535 2.00000
213 -0.5522 2.00000
214 -0.4222 2.00000
215 -0.4180 2.00000
216 -0.4055 2.00000
217 -0.4010 2.00000
218 -0.3949 2.00000
219 -0.3879 2.00000
220 -0.3137 2.00000
221 -0.3029 2.00000
222 -0.3000 2.00000
223 -0.2890 2.00000
224 -0.2862 2.00000
225 -0.2098 2.00000
226 -0.1396 2.00000
227 -0.1233 2.00000
228 -0.1176 2.00000
229 -0.1165 2.00000
230 -0.0330 2.00000
231 -0.0218 2.00000
232 0.0180 2.00000
233 0.0379 2.00000
234 0.1011 2.00000
235 0.1149 2.00000
236 0.1585 2.00001
237 0.1905 2.00002
238 0.2044 2.00003
239 0.2294 2.00006
240 0.2556 2.00012
241 0.3051 2.00047
242 0.3310 2.00091
243 0.3353 2.00101
244 0.3381 2.00108
245 0.4422 2.00982
246 0.4968 2.02382
247 0.5363 2.03957
248 0.5625 2.05161
249 0.5630 2.05183
250 0.6327 2.07052
251 0.6915 2.02138
252 0.7208 1.95176
253 0.7352 1.90336
254 0.7428 1.87396
255 0.7503 1.84173
256 0.7834 1.66619
257 6.0457 -0.00000
258 6.9206 0.00000
259 7.3097 0.00000
260 7.3341 0.00000
261 7.5007 0.00000
262 7.6638 0.00000
263 7.8276 0.00000
264 7.9435 0.00000
265 8.0434 0.00000
266 8.1468 0.00000
267 8.1507 0.00000
268 8.2437 0.00000
269 8.3029 0.00000
270 8.3584 0.00000
271 8.4960 0.00000
272 8.6029 0.00000
273 8.6046 0.00000
274 8.6834 0.00000
275 8.6993 0.00000
276 8.8051 0.00000
277 8.8168 0.00000
278 8.8605 0.00000
279 8.9640 0.00000
280 8.9909 0.00000
281 8.9972 0.00000
282 9.0925 0.00000
283 9.1229 0.00000
284 9.1341 0.00000
285 9.1581 0.00000
286 9.2249 0.00000
287 9.2255 0.00000
288 9.2273 0.00000
289 9.2389 0.00000
290 9.3194 0.00000
291 9.3469 0.00000
292 9.3494 0.00000
293 9.3704 0.00000
294 9.3817 0.00000
295 9.4254 0.00000
296 9.4611 0.00000
297 9.5792 0.00000
298 9.5983 0.00000
299 9.6563 0.00000
300 9.7223 0.00000
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235 0.2280 2.00005
236 0.2280 2.00005
237 0.2297 2.00006
238 0.2297 2.00006
239 0.2381 2.00007
240 0.2381 2.00007
241 0.3249 2.00078
242 0.3249 2.00078
243 0.3487 2.00140
244 0.3487 2.00140
245 0.3625 2.00193
246 0.3625 2.00193
247 0.4036 2.00468
248 0.4036 2.00468
249 0.6297 2.07079
250 0.6298 2.07079
251 0.6627 2.05756
252 0.6627 2.05755
253 0.6687 2.05222
254 0.6687 2.05221
255 0.7214 1.95018
256 0.7214 1.95015
257 7.0642 0.00000
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259 7.1262 0.00000
260 7.1262 0.00000
261 7.4348 0.00000
262 7.4348 0.00000
263 7.4772 0.00000
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265 8.3300 0.00000
266 8.3300 0.00000
267 8.4075 0.00000
268 8.4075 0.00000
269 8.4336 0.00000
270 8.4336 0.00000
271 8.4778 0.00000
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273 8.6688 0.00000
274 8.6688 0.00000
275 8.7924 0.00000
276 8.7924 0.00000
277 8.7988 0.00000
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279 8.8139 0.00000
280 8.8139 0.00000
281 9.0544 0.00000
282 9.0544 0.00000
283 9.0740 0.00000
284 9.0740 0.00000
285 9.1391 0.00000
286 9.1391 0.00000
287 9.1547 0.00000
288 9.1547 0.00000
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290 9.1803 0.00000
291 9.3022 0.00000
292 9.3022 0.00000
293 9.3245 0.00000
294 9.3245 0.00000
295 9.3450 0.00000
296 9.3450 0.00000
297 9.5634 0.00000
298 9.5634 0.00000
299 9.6122 0.00000
300 9.6122 0.00000
301 9.6801 0.00000
302 9.6801 0.00000
303 9.7554 0.00000
304 9.7554 0.00000
305 9.8675 0.00000
306 9.8676 0.00000
307 9.8706 0.00000
308 9.8707 0.00000
309 9.9362 0.00000
310 9.9366 0.00000
311 9.9477 0.00000
312 9.9482 0.00000
313 10.1644 0.00000
314 10.1890 0.00000
315 10.2269 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
18.888 26.356 0.007 -0.002 -0.004 0.014 -0.005 -0.007
26.356 36.782 0.010 -0.003 -0.005 0.019 -0.007 -0.009
0.007 0.010 4.224 -0.000 -0.000 7.876 -0.001 -0.001
-0.002 -0.003 -0.000 4.225 -0.000 -0.001 7.878 -0.001
-0.004 -0.005 -0.000 -0.000 4.223 -0.001 -0.001 7.874
0.014 0.019 7.876 -0.001 -0.001 14.695 -0.001 -0.001
-0.005 -0.007 -0.001 7.878 -0.001 -0.001 14.700 -0.001
-0.007 -0.009 -0.001 -0.001 7.874 -0.001 -0.001 14.693
total augmentation occupancy for first ion, spin component: 1
10.101 -5.135 -0.516 0.659 0.391 0.213 -0.265 -0.151
-5.135 2.777 0.285 -0.371 -0.248 -0.118 0.150 0.088
-0.516 0.285 4.841 -0.324 0.057 -1.534 0.116 -0.019
0.659 -0.371 -0.324 4.934 0.009 0.116 -1.566 -0.006
0.391 -0.248 0.057 0.009 4.665 -0.020 -0.006 -1.466
0.213 -0.118 -1.534 0.116 -0.020 0.506 -0.043 0.007
-0.265 0.150 0.116 -1.566 -0.006 -0.043 0.519 0.003
-0.151 0.088 -0.019 -0.006 -1.466 0.007 0.003 0.479
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -34.3622618 -48.9247086 -7.2915858 14.4186425 4.2626386 -12.0610579
in kB -40.4597700 -57.6062911 -8.5854618 16.9771991 5.0190345 -14.2012662
external PRESSURE = -35.5505076 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.45 kB
total pressure = -29.10 kB
Total+kin. -34.467 -50.793 -2.031 17.544 5.078 -14.348
energy-cutoff : 400.00
volume of cell : 1360.72
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64139 0.44845 1.26212 0.673039 -0.121395 -1.249438
2.28118 0.44613 6.31252 0.758103 1.789299 -0.409967
4.14896 2.84660 2.83554 -1.173799 2.159419 1.863841
1.58279 2.87787 4.55847 2.149861 -0.634742 0.243228
4.81045 0.72371 8.04042 0.673272 -0.121513 -1.249461
2.45024 0.72138 13.09081 0.758130 1.789149 -0.409920
4.31802 3.12185 9.61383 -1.173776 2.159591 1.863557
1.75185 3.15312 11.33676 2.149798 -0.634643 0.243205
4.40992 5.31951 1.26212 0.673022 -0.121497 -1.249394
2.04972 5.31718 6.31252 0.758166 1.788811 -0.410043
3.91750 7.71766 2.83554 -1.173621 2.159592 1.863637
1.35132 7.74892 4.55847 2.149693 -0.634395 0.243155
4.57898 5.59476 8.04042 0.673147 -0.121498 -1.249391
2.21877 5.59244 13.09081 0.758135 1.789102 -0.409951
4.08655 7.99291 9.61383 -1.173788 2.159687 1.863615
1.52038 8.02418 11.33676 2.149791 -0.634596 0.243170
9.79291 0.44845 1.26212 0.673152 -0.121446 -1.249438
7.43270 0.44613 6.31252 0.758038 1.789516 -0.409918
9.30049 2.84660 2.83554 -1.173917 2.159496 1.863792
6.73431 2.87787 4.55847 2.149982 -0.634881 0.243307
9.96197 0.72371 8.04042 0.673180 -0.121485 -1.249473
7.60176 0.72138 13.09081 0.758248 1.788687 -0.409997
9.46954 3.12185 9.61383 -1.173639 2.159527 1.863628
6.90337 3.15312 11.33676 2.149563 -0.634384 0.242988
9.56144 5.31951 1.26212 0.673166 -0.121545 -1.249379
7.20124 5.31718 6.31252 0.758121 1.788986 -0.410000
9.06902 7.71766 2.83554 -1.173722 2.159653 1.863606
6.50284 7.74892 4.55847 2.149778 -0.634500 0.243200
9.73050 5.59476 8.04042 0.673072 -0.121468 -1.249399
7.37029 5.59244 13.09081 0.758266 1.788656 -0.410054
9.23807 7.99291 9.61383 -1.173631 2.159609 1.863689
6.67190 8.02418 11.33676 2.149576 -0.634344 0.242990
4.33434 4.50092 2.68853 0.152638 0.382689 -1.031797
2.30840 2.07016 5.84038 0.011611 -1.021993 -0.697617
4.36674 2.14213 1.44878 0.944154 -3.737469 -2.210347
1.59345 4.42737 5.03115 0.162720 0.895337 0.517639
2.58264 2.71502 3.22378 -1.938276 -0.243828 0.963041
1.09963 0.24796 0.76649 -2.819613 -0.301396 1.117795
3.33706 4.54823 0.15409 0.942972 1.791360 0.729506
4.50339 4.77618 9.46682 0.152683 0.382740 -1.031811
2.47746 2.34541 12.61867 0.011812 -1.021566 -0.697427
4.53580 2.41739 8.22708 0.944152 -3.737411 -2.210435
1.76250 4.70262 11.80944 0.162585 0.895427 0.517406
2.75169 2.99027 10.00208 -1.938339 -0.243912 0.962723
1.26868 0.52321 7.54478 -2.819641 -0.301276 1.117376
3.50612 4.82348 6.93239 0.942842 1.791519 0.729437
4.10287 9.37198 2.68853 0.152643 0.382576 -1.031731
2.07694 6.94121 5.84038 0.011794 -1.021580 -0.697412
4.13527 7.01319 1.44878 0.944144 -3.737386 -2.210329
1.36198 9.29843 5.03115 0.162693 0.895117 0.517518
2.35117 7.58607 3.22378 -1.938327 -0.243919 0.963051
0.86816 5.11901 0.76649 -2.819655 -0.301412 1.117839
3.10559 9.41928 0.15409 0.943001 1.791308 0.729517
4.27193 9.64723 9.46682 0.152666 0.382638 -1.031805
2.24599 7.21647 12.61867 0.011905 -1.021570 -0.697282
4.30433 7.28844 8.22708 0.944146 -3.737380 -2.210506
1.53103 9.57368 11.80944 0.162587 0.895304 0.517343
2.52023 7.86132 10.00208 -1.938407 -0.243938 0.962709
1.03722 5.39427 7.54478 -2.819522 -0.301189 1.117494
3.27465 9.69453 6.93239 0.942877 1.791501 0.729475
9.48586 4.50092 2.68853 0.152608 0.382700 -1.031759
7.45992 2.07016 5.84038 0.011646 -1.021973 -0.697638
9.51826 2.14213 1.44878 0.944113 -3.737431 -2.210342
6.74497 4.42737 5.03115 0.162703 0.895408 0.517609
7.73416 2.71502 3.22378 -1.938297 -0.243842 0.962957
6.25115 0.24796 0.76649 -2.819571 -0.301143 1.117662
8.48858 4.54823 0.15409 0.942937 1.791435 0.729489
9.65491 4.77618 9.46682 0.152655 0.382728 -1.031827
7.62898 2.34541 12.61867 0.011799 -1.021690 -0.697335
9.68732 2.41739 8.22708 0.944160 -3.737429 -2.210457
6.91402 4.70262 11.80944 0.162624 0.895417 0.517457
7.90321 2.99027 10.00208 -1.938357 -0.243952 0.962892
6.42020 0.52321 7.54478 -2.819673 -0.301391 1.117458
8.65764 4.82348 6.93239 0.942872 1.791496 0.729430
9.25439 9.37198 2.68853 0.152605 0.382574 -1.031686
7.22846 6.94121 5.84038 0.011831 -1.021590 -0.697395
9.28679 7.01319 1.44878 0.944105 -3.737341 -2.210326
6.51350 9.29843 5.03115 0.162677 0.895200 0.517495
7.50269 7.58607 3.22378 -1.938349 -0.243931 0.962996
6.01968 5.11901 0.76649 -2.819581 -0.301153 1.117766
8.25712 9.41928 0.15409 0.942938 1.791404 0.729505
9.42345 9.64723 9.46682 0.152649 0.382639 -1.031825
7.39751 7.21647 12.61867 0.011908 -1.021562 -0.697198
9.45585 7.28844 8.22708 0.944148 -3.737402 -2.210531
6.68255 9.57368 11.80944 0.162622 0.895302 0.517403
7.67175 7.86132 10.00208 -1.938439 -0.243973 0.962842
6.18874 5.39427 7.54478 -2.819566 -0.301261 1.117550
8.42617 9.69453 6.93239 0.942909 1.791479 0.729476
5.09535 2.26300 4.24890 0.215074 -1.129377 -0.278269
5.26441 2.53825 11.02719 0.215172 -1.129539 -0.278088
4.86388 7.13406 4.24890 0.215126 -1.129487 -0.278138
5.03294 7.40931 11.02719 0.215155 -1.129520 -0.278102
10.24687 2.26300 4.24890 0.215092 -1.129422 -0.278193
10.41593 2.53825 11.02719 0.215113 -1.129468 -0.278210
10.01540 7.13406 4.24890 0.215130 -1.129518 -0.278091
10.18446 7.40931 11.02719 0.215097 -1.129437 -0.278247
0.19481 1.20305 4.04121 -0.334277 -0.029239 0.062178
4.37236 2.25603 5.07098 0.263182 0.204612 0.371421
0.36387 1.47830 10.81950 -0.334242 -0.029360 0.062162
4.54142 2.53128 11.84928 0.263058 0.204604 0.371488
-0.03666 6.07411 4.04121 -0.334259 -0.029310 0.062174
4.14089 7.12709 5.07098 0.263077 0.204610 0.371469
0.13240 6.34936 10.81950 -0.334249 -0.029344 0.062168
4.30995 7.40234 11.84928 0.263076 0.204605 0.371479
5.34633 1.20305 4.04121 -0.334274 -0.029248 0.062182
9.52388 2.25603 5.07098 0.263192 0.204611 0.371421
5.51539 1.47830 10.81950 -0.334240 -0.029346 0.062149
9.69294 2.53128 11.84928 0.263020 0.204610 0.371498
5.11486 6.07411 4.04121 -0.334259 -0.029315 0.062177
9.29242 7.12709 5.07098 0.263083 0.204609 0.371469
5.28392 6.34936 10.81950 -0.334252 -0.029335 0.062154
9.46147 7.40234 11.84928 0.263035 0.204607 0.371489
-----------------------------------------------------------------------------------
total drift: 0.059549 0.028060 -0.073841
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.4124126272 eV
energy without entropy= -810.5443879852 energy(sigma->0) = -810.45640441
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 0 0
RANDOM_SEED = 599167370 1380 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 2 -------------------------------------------
--------------------------------------------
Iteration 2( 1) number of electron 512.0000172 magnetization
--------------------------------------------
Iteration 2( 2) number of electron 512.0000170 magnetization
--------------------------------------------
Iteration 2( 3) number of electron 512.0000170 magnetization
--------------------------------------------
Iteration 2( 4) number of electron 512.0000170 magnetization
--------------------------------------------
Iteration 2( 5) number of electron 512.0000170 magnetization
--------------------------------------------
Iteration 2( 6) number of electron 512.0000170 magnetization
--------------------------------------------
Iteration 2( 7) number of electron 512.0000170 magnetization
--------------------------------------------
Iteration 2( 8) number of electron 512.0000170 magnetization
--------------------------------------------
Iteration 2( 9) number of electron 512.0000170 magnetization
--------------------------------------------
Iteration 2( 10) number of electron 512.0000170 magnetization
--------------------------------------------
Iteration 2( 11) number of electron 512.0000170 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -33.2009257 -52.0785756 -11.9190666 14.5364201 1.3323623 -8.3351962
in kB -39.0866419 -61.3108397 -14.0320271 17.1133737 1.5685577 -9.8128237
external PRESSURE = -38.1431695 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.95 kB
total pressure = -31.19 kB
Total+kin. -32.679 -53.067 -7.836 16.714 1.569 -10.043
energy-cutoff : 400.00
volume of cell : 1360.92
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63792 0.46794 1.26806 0.650395 -0.913980 -1.126645
2.29161 0.43918 6.30459 0.208209 2.279760 0.115166
4.15893 2.85982 2.83209 -1.753168 1.558820 2.046828
1.59890 2.87497 4.55457 1.401371 -0.488431 0.517233
4.81934 0.70960 8.03511 0.400237 0.159491 -1.319927
2.45333 0.70865 13.09004 0.841842 2.330203 0.141103
4.31120 3.12320 9.61184 -1.099893 2.224804 1.999116
1.74554 3.15378 11.35938 1.802049 -0.793340 -0.692167
4.40803 5.32532 1.27118 0.868071 -0.323780 -1.635618
2.04650 5.30545 6.31366 -0.042555 2.169506 -0.057789
3.92791 7.69840 2.84077 -1.970046 3.096685 1.855111
1.36635 7.74922 4.57921 1.828515 -0.892978 -0.077593
4.57936 5.59393 8.03934 0.464602 0.080424 -1.380487
2.22360 5.59242 13.08807 0.423502 1.832984 -0.528892
4.08373 7.99365 9.62542 -1.024600 1.604478 1.299479
1.53658 8.01625 11.34117 1.543395 -0.559765 0.454453
9.80422 0.44202 1.24482 0.444964 -0.535861 -0.229937
7.43353 0.45671 6.30941 0.735126 1.587408 -0.462502
9.29514 2.86353 2.84009 -0.517310 0.855470 0.935090
6.75626 2.88245 4.54697 1.435213 -0.557230 0.421404
9.96232 0.71228 8.03588 0.673053 0.208526 -1.544892
7.60167 0.72120 13.08913 0.858592 1.575665 0.016644
9.45810 3.12113 9.60826 -0.791909 1.820024 2.074406
6.89698 3.15732 11.34611 2.701655 -0.919691 0.453659
9.56782 5.33785 1.24414 0.570037 -0.622406 -0.866525
7.19543 5.32120 6.31557 0.558954 2.229553 0.017085
9.07136 7.71497 2.84766 -1.152301 1.932356 1.271220
6.48945 7.74463 4.56523 2.602437 -0.109095 0.085327
9.71782 5.58150 8.03521 1.004983 0.473030 -0.959038
7.37725 5.59791 13.08207 0.161814 1.883145 0.460322
9.23775 7.99555 9.62845 -0.905414 1.449999 0.662598
6.67909 8.01278 11.34999 2.213915 -0.099748 0.026864
4.34552 4.50062 2.69710 0.064567 0.612391 -1.124930
2.31948 2.07333 5.84457 -0.003996 -1.023650 -0.710419
4.34431 2.13071 1.45024 0.939553 -3.193451 -2.065473
1.55908 4.43949 5.03652 0.268619 0.300306 0.218314
2.57391 2.70869 3.22775 -1.149275 -0.038637 0.541604
1.10712 0.22788 0.77391 -2.584589 -0.218253 0.878230
3.32608 4.55577 0.15621 1.344714 1.666018 0.949500
4.50299 4.77121 9.45054 0.059021 0.378227 -0.762447
2.47775 2.35081 12.60716 0.188742 -1.562168 -0.095684
4.53624 2.41051 8.23264 1.008003 -3.927972 -2.324782
1.74623 4.70354 11.80607 0.276147 1.185646 0.735087
2.74875 2.98554 10.00322 -2.002157 -0.226320 1.179459
1.25808 0.52700 7.53997 -2.206463 -0.391008 0.687860
3.47834 4.84055 6.93335 1.745247 1.429521 0.987754
4.10251 9.36974 2.69707 0.138144 0.202229 -1.162931
2.08518 6.93840 5.86646 -0.007290 -0.757691 -0.971144
4.14285 7.00484 1.45681 0.874378 -3.675175 -2.367159
1.35310 9.30184 5.03834 0.162013 0.672665 0.314870
2.33730 7.58338 3.21759 -1.367668 -0.262814 1.049011
0.87266 5.11458 0.76227 -2.958528 -0.269339 1.161091
3.11249 9.42991 0.15794 0.862180 1.759814 0.661635
4.26888 9.63637 9.46290 0.098268 0.580373 -0.944044
2.25027 7.21883 12.62750 0.124723 -1.091063 -0.673400
4.31021 7.29258 8.22346 0.841376 -3.589160 -1.793038
1.53246 9.57012 11.83267 0.042073 0.325485 -0.128132
2.51776 7.84834 10.00979 -1.718538 -0.164377 0.811263
1.02579 5.40917 7.55159 -2.564251 -0.500447 0.795812
3.28106 9.70360 6.90939 1.190055 1.588830 0.996154
9.48093 4.49746 2.68308 0.252898 0.848664 -1.391307
7.44983 2.06690 5.83304 0.091622 -0.824871 -0.600340
9.52040 2.11121 1.44216 0.761970 -2.773065 -1.244882
6.74829 4.43671 5.05364 0.083753 0.164702 -0.191485
7.73325 2.70901 3.21201 -1.940690 -0.111438 0.932541
6.23527 0.23340 0.76129 -2.494015 -0.175207 0.912851
8.47905 4.55371 0.15062 1.296206 1.749079 0.804689
9.66014 4.77095 9.47025 0.038085 0.317317 -1.117747
7.63392 2.34001 12.63251 -0.125401 -0.708381 -0.885841
9.69527 2.41301 8.21487 0.780706 -3.484686 -1.691710
6.91835 4.70011 11.82297 0.037813 0.820819 0.231196
7.89902 2.99150 10.01398 -2.075448 -0.218584 0.881600
6.40949 0.49619 7.53716 -2.515152 -0.227130 1.056305
8.64408 4.85970 6.94020 1.042459 1.281530 0.630863
9.24464 9.35870 2.70535 0.398524 0.846971 -1.653282
7.21854 6.94673 5.84174 -0.048730 -1.084442 -0.569223
9.28085 7.00995 1.43641 0.831529 -3.310072 -1.575366
6.51676 9.31516 5.02580 0.025357 0.292853 0.369449
7.49270 7.60809 3.22236 -1.762588 -0.490684 1.076089
6.01479 5.13199 0.77026 -2.556298 -0.453176 0.781584
8.26336 9.41030 0.16586 0.595297 1.794947 0.434497
9.42482 9.64189 9.45417 0.087116 0.284583 -0.662104
7.37618 7.21622 12.63034 0.292946 -1.023044 -0.619769
9.46506 7.27748 8.21741 0.642674 -3.133353 -1.199838
6.69964 9.57405 11.80892 0.120381 0.648784 0.384461
7.67410 7.84293 10.01113 -1.842250 -0.188622 0.979531
6.17986 5.36940 7.55412 -2.595697 -0.187826 0.840988
8.43048 9.70583 6.92482 0.802057 1.701114 0.723069
5.09207 2.27767 4.24426 1.440536 -2.629254 -0.528608
5.28116 2.55137 11.02866 -0.684171 -1.400183 -0.898427
4.85927 7.13221 4.24524 0.501928 -1.919821 -0.481870
5.05423 7.41398 11.01596 -0.986114 -2.067934 0.984090
10.24836 2.24091 4.25328 0.928606 -1.337064 -0.757321
10.40305 2.51728 11.04093 -0.417142 0.249657 0.650035
10.02951 7.11908 4.25740 0.872094 -1.461368 -1.335928
10.19354 7.39635 11.02529 0.269573 -1.985082 -0.318601
0.20091 1.15205 4.09515 -0.510191 0.640825 -0.080677
4.43067 2.34500 5.10537 0.008439 -0.011702 0.410284
0.37481 1.50676 10.77493 -0.286907 -0.957579 0.205959
4.51315 2.41957 11.78345 0.097411 0.518716 0.858236
-0.03737 6.04049 4.02710 -0.453773 0.549664 0.347423
4.16634 7.16306 5.07291 -0.136898 0.142734 0.704450
0.13324 6.30077 10.77427 -0.466933 1.062686 0.324843
4.30875 7.38356 11.89304 1.181522 0.339460 -0.804995
5.37898 1.13053 4.05431 -0.942913 1.958537 0.438261
9.56351 2.25297 5.08290 -0.187438 0.266507 0.820473
5.45273 1.49978 10.74550 0.221785 -0.229949 -0.002968
9.70726 2.54965 11.95369 0.992896 -0.105978 -1.057256
5.04502 6.03768 4.01171 -0.223309 0.707187 0.399612
9.28932 7.16051 5.02123 -0.362627 0.032436 1.298184
5.29820 6.31724 10.84441 -0.442410 0.742393 0.002127
9.42664 7.35684 11.81894 0.604474 0.222049 0.311165
-----------------------------------------------------------------------------------
total drift: 0.044362 0.029728 -0.059532
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.7349497572 eV
energy without entropy= -810.8662974176 energy(sigma->0) = -810.77873231
d Force = 0.3348332E+00[-0.438E+00, 0.111E+01] d Energy = 0.3225371E+00 0.123E-01
d Force = 0.1591388E+01[ 0.572E+00, 0.261E+01] d Ewald = 0.5834695E+00 0.101E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 2070 0
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 3 -------------------------------------------
--------------------------------------------
Iteration 3( 1) number of electron 512.0000122 magnetization
--------------------------------------------
Iteration 3( 2) number of electron 512.0000121 magnetization
--------------------------------------------
Iteration 3( 3) number of electron 512.0000120 magnetization
--------------------------------------------
Iteration 3( 4) number of electron 512.0000120 magnetization
--------------------------------------------
Iteration 3( 5) number of electron 512.0000121 magnetization
--------------------------------------------
Iteration 3( 6) number of electron 512.0000121 magnetization
--------------------------------------------
Iteration 3( 7) number of electron 512.0000121 magnetization
--------------------------------------------
Iteration 3( 8) number of electron 512.0000121 magnetization
--------------------------------------------
Iteration 3( 9) number of electron 512.0000121 magnetization
--------------------------------------------
Iteration 3( 10) number of electron 512.0000121 magnetization
--------------------------------------------
Iteration 3( 11) number of electron 512.0000121 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -29.8739598 -47.3706937 -15.9070824 13.0299373 -2.3122214 -6.1419123
in kB -35.1645808 -55.7599528 -18.7241963 15.3375142 -2.7217114 -7.2296332
external PRESSURE = -36.5495766 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.27 kB
total pressure = -29.28 kB
Total+kin. -27.819 -47.232 -12.799 15.784 -2.639 -7.380
energy-cutoff : 400.00
volume of cell : 1361.12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64027 0.48312 1.26802 0.312783 -1.648925 -0.629246
2.30222 0.43867 6.29431 -0.339127 2.446079 0.564575
4.16954 2.87940 2.83423 -2.381911 0.403473 2.005377
1.61391 2.87125 4.55631 0.642495 -0.420931 0.684959
4.82266 0.69934 8.02666 0.126479 0.420920 -1.233255
2.44977 0.69376 13.08557 1.314592 3.086761 1.241112
4.30287 3.12960 9.61495 -1.186589 1.835044 1.657035
1.73992 3.14241 11.37852 1.708641 -0.377837 -1.280083
4.41122 5.32555 1.27955 1.021300 -0.556893 -2.145258
2.04073 5.29578 6.32191 -0.724604 2.375384 -0.124297
3.93762 7.67698 2.84806 -2.632786 4.026047 1.497867
1.37666 7.74377 4.60036 1.770546 -0.986345 -0.504776
4.57847 5.59278 8.04122 0.382800 0.148523 -1.589252
2.23166 5.59988 13.08474 0.137778 1.595311 -0.584824
4.07775 7.99610 9.63699 -0.594939 0.938841 0.540426
1.55787 8.01065 11.34766 0.630703 -0.546628 0.622689
9.81373 0.43797 1.22182 0.227503 -0.862087 0.716292
7.43410 0.46257 6.30165 0.612533 1.408883 0.030230
9.28660 2.87789 2.84488 0.170569 -0.009733 0.184438
6.77457 2.88919 4.53669 0.861261 -0.352991 0.506807
9.96902 0.70721 8.03335 0.503268 0.268617 -1.888022
7.60645 0.72311 13.09244 0.659502 1.347328 0.482246
9.44628 3.12166 9.59889 -0.538891 1.710484 2.626972
6.89189 3.16147 11.35822 2.930303 -1.293588 0.507327
9.57966 5.35273 1.22129 0.339110 -1.027186 -0.496044
7.18799 5.32517 6.32007 0.463779 2.659761 0.279352
9.07677 7.71416 2.86100 -1.374527 1.777336 0.516528
6.48731 7.74362 4.57310 2.486165 0.135157 -0.116539
9.70241 5.56895 8.03122 1.456160 1.065914 -0.761570
7.38365 5.60735 13.07493 -0.138943 1.618004 1.203830
9.23504 7.99486 9.63728 -0.852091 0.859811 -0.206665
6.68471 7.99824 11.36412 2.384782 0.744288 -0.313374
4.35163 4.49627 2.69990 0.076374 0.992441 -1.086564
2.32977 2.06959 5.84692 0.006572 -0.855549 -0.741954
4.31697 2.11318 1.45611 0.945485 -2.386636 -1.689468
1.52332 4.44844 5.04042 0.459735 -0.089658 0.192670
2.55944 2.70083 3.23134 -0.274641 0.189178 0.152917
1.10613 0.20846 0.77981 -2.182066 -0.180926 0.517165
3.32154 4.56508 0.15441 1.682512 1.562434 1.172527
4.50188 4.76773 9.43796 0.037484 0.361688 -0.481781
2.47872 2.34878 12.60151 0.318455 -1.977541 0.412266
4.52743 2.39183 8.23403 0.956239 -3.584792 -1.896805
1.73880 4.70675 11.81089 0.284856 0.908964 0.687249
2.74018 2.99159 10.00942 -1.881368 -0.241282 1.166455
1.24298 0.53079 7.53240 -1.470402 -0.486678 0.249782
3.45371 4.85897 6.94570 2.383390 1.036720 1.133150
4.10486 9.37003 2.71104 0.117145 -0.089361 -1.367614
2.09563 6.93087 5.88251 -0.039594 -0.562962 -1.078895
4.15697 6.98153 1.46264 0.705416 -3.179592 -2.119077
1.34481 9.30042 5.04256 0.214402 0.568957 0.301366
2.32719 7.57701 3.21313 -0.958452 -0.299607 1.131200
0.87423 5.11356 0.75358 -2.910003 -0.250769 1.197018
3.12054 9.44488 0.16736 0.507814 1.630351 0.405072
4.26087 9.62299 9.45119 0.061073 0.707379 -0.746270
2.24868 7.21554 12.62929 0.339826 -0.954023 -0.564447
4.31581 7.28094 8.21603 0.636540 -3.022975 -0.953678
1.54094 9.56873 11.85612 -0.212079 -0.517182 -1.079076
2.51535 7.84022 10.02053 -1.420062 -0.129579 0.559704
1.01293 5.42103 7.55732 -2.423950 -0.677420 0.610962
3.28863 9.72067 6.89904 1.173788 1.289432 0.993305
9.46880 4.50361 2.67358 0.364321 0.932281 -1.560647
7.43817 2.05974 5.81464 0.244343 -0.687686 -0.271673
9.51552 2.07875 1.43334 0.602060 -1.724773 -0.393167
6.75465 4.44932 5.06932 -0.020891 -0.590917 -0.863762
7.73016 2.70382 3.20262 -1.934326 -0.008247 0.849276
6.20848 0.21349 0.75927 -1.613457 -0.072898 0.383384
8.47582 4.55918 0.15021 1.406185 1.724516 0.682190
9.66979 4.77603 9.47239 -0.141531 -0.085241 -1.070525
7.64190 2.32686 12.63965 -0.293894 -0.302442 -1.002299
9.69903 2.40264 8.20602 0.630597 -3.104376 -1.269480
6.91894 4.69856 11.83717 -0.044740 0.778644 0.044725
7.88875 3.00020 10.02428 -1.874181 -0.187314 0.680769
6.39330 0.46972 7.53734 -1.734177 -0.124739 0.532002
8.62967 4.89670 6.94800 1.094297 0.708423 0.478309
9.23460 9.35169 2.71177 0.582957 1.068527 -2.000519
7.20966 6.95076 5.84839 -0.097485 -1.018105 -0.507468
9.27518 7.00193 1.41834 0.690614 -2.644040 -0.679151
6.52153 9.33548 5.01813 -0.148799 -0.353849 0.174778
7.48016 7.63484 3.22609 -1.274996 -0.701188 0.951289
6.01563 5.14388 0.77293 -2.414145 -0.624040 0.635026
8.26994 9.40487 0.18083 0.220830 1.693098 0.086219
9.42968 9.63512 9.44161 -0.002517 0.151672 -0.314828
7.35229 7.20995 12.63871 0.588742 -0.883012 -0.473364
9.47332 7.26139 8.19994 0.319783 -2.419651 -0.190539
6.72281 9.57506 11.81399 0.033260 0.203752 0.206838
7.66723 7.82478 10.01834 -1.511096 -0.124914 0.884598
6.17331 5.35175 7.55711 -2.601013 -0.152265 0.812377
8.43537 9.71250 6.92109 0.567444 1.707463 0.669200
5.10231 2.27593 4.23818 1.466673 -2.417543 -0.126785
5.28246 2.56270 11.02574 -0.416966 -2.527041 -1.597709
4.85285 7.11641 4.23859 0.489915 -1.592828 0.454303
5.07387 7.40984 11.01466 -1.404963 -1.403674 0.831523
10.24305 2.21690 4.26490 1.419855 -0.454082 -1.376103
10.39661 2.50166 11.06463 -0.109731 -0.468682 -0.305992
10.04284 7.10962 4.26049 0.327540 -0.495060 -0.986311
10.20290 7.38451 11.01973 0.377144 -1.361614 -0.387041
0.16327 1.14121 4.13354 -0.312080 0.104509 -0.310895
4.49177 2.39375 5.14106 0.017769 -0.065951 0.107214
0.34002 1.46294 10.71794 -0.481928 0.241573 0.861152
4.54268 2.32487 11.75777 -0.417864 0.618787 1.375032
-0.05254 6.06900 3.97857 -0.308111 -0.321665 0.498520
4.19625 7.19151 5.11406 0.052723 0.016613 0.134265
0.11089 6.31519 10.73379 -0.159678 0.549507 0.240729
4.36789 7.37836 11.90623 0.862096 0.298330 -0.640492
5.38083 1.11706 4.08893 -0.968560 2.096957 0.306339
9.59388 2.24582 5.09449 -0.726780 0.395929 1.445742
5.42780 1.47685 10.69435 0.399412 0.824800 0.189189
9.77751 2.56421 12.02301 0.591483 -0.304829 -1.218953
4.97210 6.02878 3.97818 0.047271 0.476671 0.622442
9.30336 7.20218 5.03912 -0.063311 -0.225378 0.921049
5.32244 6.34263 10.84369 -0.334483 -0.008314 -0.133455
9.43543 7.29782 11.80040 0.523391 0.335413 0.510134
-----------------------------------------------------------------------------------
total drift: 0.022135 0.020943 -0.040510
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.3554529200 eV
energy without entropy= -811.4809570391 energy(sigma->0) = -811.39728763
d Force = 0.6202626E+00[-0.723E-02, 0.125E+01] d Energy = 0.6205032E+00-0.241E-03
d Force =-0.1978175E+02[-0.213E+02,-0.183E+02] d Ewald =-0.2087610E+02 0.109E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 2760 0
maximum distance moved by ions : 0.90E-02
--------------------------------------- Ionic step 4 -------------------------------------------
--------------------------------------------
Iteration 4( 1) number of electron 512.0000144 magnetization
--------------------------------------------
Iteration 4( 2) number of electron 512.0000143 magnetization
--------------------------------------------
Iteration 4( 3) number of electron 512.0000142 magnetization
--------------------------------------------
Iteration 4( 4) number of electron 512.0000143 magnetization
--------------------------------------------
Iteration 4( 5) number of electron 512.0000142 magnetization
--------------------------------------------
Iteration 4( 6) number of electron 512.0000143 magnetization
--------------------------------------------
Iteration 4( 7) number of electron 512.0000143 magnetization
--------------------------------------------
Iteration 4( 8) number of electron 512.0000143 magnetization
--------------------------------------------
Iteration 4( 9) number of electron 512.0000143 magnetization
--------------------------------------------
Iteration 4( 10) number of electron 512.0000143 magnetization
--------------------------------------------
Iteration 4( 11) number of electron 512.0000143 magnetization
--------------------------------------------
Iteration 4( 12) number of electron 512.0000143 magnetization
--------------------------------------------
Iteration 4( 13) number of electron 512.0000143 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -26.4607945 -39.5630168 -21.9919145 10.5353307 -6.0033928 -2.2424370
in kB -31.1416063 -46.5615609 -25.8821988 12.3989898 -7.0653697 -2.6391154
external PRESSURE = -34.5284554 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.66 kB
total pressure = -26.87 kB
Total+kin. -24.003 -36.599 -20.003 13.452 -7.195 -2.563
energy-cutoff : 400.00
volume of cell : 1361.36
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64593 0.49485 1.25875 -0.315213 -2.185640 0.175055
2.30943 0.44157 6.28666 -0.619329 2.709668 1.300107
4.18617 2.89218 2.83427 -2.986385 -0.687340 2.012660
1.62645 2.86131 4.56192 0.088476 -0.366399 0.748064
4.82515 0.68492 8.01707 0.072422 0.904030 -1.163328
2.45332 0.68370 13.08135 1.519639 3.902985 2.559579
4.29197 3.13777 9.61759 -1.385725 1.202395 1.246981
1.73458 3.13038 11.39693 1.606587 0.029823 -1.964768
4.41697 5.32510 1.28239 0.944762 -0.851240 -2.486513
2.03249 5.28921 6.32875 -1.286468 2.491380 -0.472431
3.94188 7.65958 2.85652 -3.044593 4.621760 0.848204
1.38656 7.73733 4.61382 1.800602 -0.789296 -0.463101
4.58067 5.58647 8.03930 0.174286 0.098270 -1.644519
2.23606 5.61226 13.07828 0.113142 0.967665 -0.338052
4.07599 8.00027 9.64819 -0.225824 0.565226 -0.513449
1.57459 8.00480 11.35247 0.089140 -0.147156 0.523520
9.82233 0.43358 1.19864 0.022078 -1.283896 1.480234
7.43151 0.46826 6.28850 0.628953 1.369304 0.899794
9.28430 2.89464 2.84728 0.210608 -1.166947 -0.213206
6.79084 2.89605 4.52750 0.274854 -0.283087 0.843070
9.97540 0.70576 8.02917 0.125922 0.163768 -1.812446
7.60960 0.72590 13.10024 0.279992 1.199488 0.779225
9.43594 3.12726 9.59543 -0.268623 1.305104 2.617135
6.88942 3.16613 11.36953 3.062368 -1.720723 0.297331
9.59249 5.36499 1.19679 -0.070393 -1.427041 -0.095157
7.18582 5.33604 6.31993 0.135396 2.572758 0.900822
9.08363 7.71286 2.87775 -1.684357 1.897250 -0.134622
6.49032 7.74656 4.57819 2.233508 0.297821 -0.400590
9.69213 5.55885 8.02637 1.945712 1.381001 -0.548366
7.38911 5.61662 13.07365 -0.297548 0.875817 1.622630
9.23012 7.99131 9.64477 -0.733078 0.545658 -1.095659
6.69334 7.98196 11.38759 1.905716 1.610903 -1.091892
4.35273 4.48987 2.69349 0.180163 1.334185 -1.001303
2.33985 2.07342 5.85631 0.016663 -0.837960 -0.713621
4.28251 2.09531 1.45572 1.028501 -1.594069 -1.292672
1.49172 4.45195 5.03666 0.681161 -0.278551 0.343524
2.55333 2.68966 3.23569 0.344091 0.383565 -0.078826
1.10161 0.18883 0.78884 -1.520184 -0.194162 -0.084297
3.32158 4.57219 0.14956 1.719690 1.568025 1.232869
4.50261 4.76109 9.42648 0.006855 0.392621 -0.234823
2.48681 2.34343 12.59267 0.407390 -2.260922 0.919694
4.52262 2.36663 8.23675 0.875950 -3.069616 -1.408030
1.73221 4.71480 11.81819 0.245079 0.445373 0.494152
2.72803 2.98860 10.01436 -1.716359 -0.149675 1.137670
1.22178 0.53312 7.53333 -0.441105 -0.630381 -0.345802
3.43092 4.87908 6.95848 2.942414 0.635472 1.226633
4.11476 9.37511 2.72528 0.012298 -0.504436 -1.539565
2.10458 6.92628 5.89498 -0.098981 -0.384621 -1.222062
4.16140 6.95376 1.45944 0.466295 -2.327280 -1.481108
1.33874 9.31100 5.05127 0.171712 -0.112468 -0.051526
2.31490 7.56855 3.21436 -0.468762 -0.276493 1.001187
0.86295 5.10549 0.73806 -2.509773 -0.207856 1.085966
3.13158 9.46163 0.17412 0.120123 1.393546 0.098937
4.24953 9.62248 9.43890 0.031186 0.305076 -0.321235
2.24015 7.21062 12.63183 0.510778 -0.628406 -0.459743
4.32003 7.25147 8.21412 0.421943 -2.114880 -0.130966
1.54811 9.57032 11.88008 -0.498662 -1.597040 -2.128995
2.51989 7.83464 10.02953 -1.396690 -0.113631 0.507772
0.99682 5.42969 7.55373 -2.346099 -0.849349 0.581290
3.30047 9.73729 6.89821 0.787375 0.981986 0.720589
9.45666 4.50692 2.65979 0.513938 1.090530 -1.682928
7.43286 2.04968 5.79845 0.282735 -0.344019 -0.109560
9.50505 2.03841 1.42223 0.391412 -0.397955 0.400009
6.76274 4.45886 5.08076 -0.125580 -1.102356 -1.304304
7.71746 2.71003 3.20269 -1.224882 0.084546 0.288365
6.17415 0.19562 0.76426 -0.227181 -0.062327 -0.448153
8.47146 4.56336 0.15066 1.511658 1.719499 0.579089
9.67987 4.78360 9.47265 -0.285679 -0.450185 -0.945033
7.65015 2.31588 12.64473 -0.480804 0.010731 -1.054750
9.70278 2.38457 8.19734 0.408939 -2.376540 -0.562983
6.92431 4.69740 11.84821 -0.089376 0.919154 0.036690
7.87971 3.00324 10.02625 -1.748145 -0.083068 0.629252
6.38620 0.44327 7.54002 -1.170328 -0.051458 0.071683
8.61892 4.93411 6.95953 0.907122 0.145649 0.132247
9.22220 9.34973 2.71030 0.734055 0.928411 -2.094317
7.19721 6.94525 5.85400 -0.091912 -0.578746 -0.568703
9.27859 6.98906 1.40673 0.543415 -1.952261 0.035571
6.52748 9.35788 5.01460 -0.366617 -1.238817 -0.301322
7.46715 7.65514 3.22404 -0.791743 -0.877214 0.901632
6.01585 5.15835 0.77189 -2.248297 -0.754790 0.572744
8.26580 9.40173 0.19633 0.001080 1.483036 -0.206780
9.42849 9.62159 9.43734 -0.021500 0.208857 -0.292894
7.33349 7.19510 12.64437 0.912554 -0.549353 -0.195171
9.47199 7.23509 8.18174 0.048578 -1.502136 0.812668
6.74012 9.57565 11.81659 -0.012378 -0.163842 0.268457
7.66507 7.81590 10.03249 -1.376536 -0.224356 0.911378
6.16745 5.33989 7.56874 -2.180177 -0.169557 0.362221
8.43493 9.73272 6.92075 0.429094 1.528247 0.560573
5.11309 2.25936 4.23817 1.113719 -0.639842 0.286093
5.28419 2.56811 11.01065 -1.053168 -2.591572 -0.407415
4.85436 7.09212 4.22798 0.597829 -1.634479 1.369157
5.07670 7.40444 11.00883 -0.427768 -0.845139 0.366534
10.23613 2.18814 4.27297 1.001752 0.127854 -0.642917
10.38874 2.47891 11.07922 0.457030 -0.526798 -1.209556
10.05732 7.10066 4.26364 -0.822543 -0.405616 0.062193
10.21518 7.37717 11.00985 0.086094 -0.768862 0.242342
0.11362 1.10824 4.19690 -0.136125 -0.095200 -0.615061
4.55757 2.44071 5.17795 -0.028611 -0.155270 -0.248704
0.31319 1.42278 10.68634 -0.564406 0.879957 1.332969
4.58175 2.25339 11.79847 0.150415 1.012635 0.488590
-0.08825 6.05939 3.93334 -0.189161 -0.192885 0.782007
4.24983 7.20460 5.15679 0.082055 -0.058372 -0.397768
0.09647 6.33682 10.69700 0.083555 -0.142246 0.148743
4.43213 7.39639 11.89284 -0.000700 0.190661 0.275683
5.34623 1.16081 4.11483 -0.604987 0.706662 0.125233
9.61043 2.22127 5.14855 -0.299662 0.601323 0.701774
5.42285 1.49857 10.67077 0.587475 0.514202 -0.006277
9.85973 2.59702 12.06310 -0.041521 -0.539777 -0.930645
4.92092 5.98788 3.98529 0.235642 0.759528 0.707153
9.31447 7.21735 5.10593 0.859471 -0.454468 -0.358452
5.34234 6.35412 10.85613 -0.341655 -0.479483 -0.269216
9.46912 7.26934 11.82707 0.731454 0.396144 0.099092
-----------------------------------------------------------------------------------
total drift: 0.009306 0.010002 -0.030744
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.8674991733 eV
energy without entropy= -811.9617213592 energy(sigma->0) = -811.89890657
d Force = 0.5095563E+00[-0.250E+00, 0.127E+01] d Energy = 0.5120463E+00-0.249E-02
d Force =-0.2485187E+02[-0.273E+02,-0.224E+02] d Ewald =-0.2606041E+02 0.121E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 3450 0
maximum distance moved by ions : 0.98E-02
--------------------------------------- Ionic step 5 -------------------------------------------
--------------------------------------------
Iteration 5( 1) number of electron 512.0000089 magnetization
--------------------------------------------
Iteration 5( 2) number of electron 512.0000090 magnetization
--------------------------------------------
Iteration 5( 3) number of electron 512.0000090 magnetization
--------------------------------------------
Iteration 5( 4) number of electron 512.0000090 magnetization
--------------------------------------------
Iteration 5( 5) number of electron 512.0000090 magnetization
--------------------------------------------
Iteration 5( 6) number of electron 512.0000090 magnetization
--------------------------------------------
Iteration 5( 7) number of electron 512.0000090 magnetization
--------------------------------------------
Iteration 5( 8) number of electron 512.0000090 magnetization
--------------------------------------------
Iteration 5( 9) number of electron 512.0000090 magnetization
--------------------------------------------
Iteration 5( 10) number of electron 512.0000090 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -21.3850760 -28.8998732 -27.1625001 8.0516843 -10.0803970 -1.1716406
in kB -25.1636441 -34.0062446 -31.9618919 9.4743511 -11.8615207 -1.3786599
external PRESSURE = -30.3772602 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.56 kB
total pressure = -22.82 kB
Total+kin. -17.995 -23.924 -26.538 10.253 -10.934 -1.987
energy-cutoff : 400.00
volume of cell : 1361.59
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64975 0.49892 1.24831 -1.008475 -2.213008 0.950554
2.31589 0.44717 6.28310 -0.773253 2.636428 1.637989
4.19441 2.90986 2.83751 -3.037749 -2.076206 1.828948
1.63474 2.84728 4.56545 -0.313084 -0.206063 0.949637
4.83137 0.67231 8.00506 -0.050483 1.370113 -0.649389
2.45463 0.68338 13.07820 1.819654 4.223978 3.436820
4.28787 3.15224 9.62015 -1.952850 0.578577 0.705532
1.72159 3.11676 11.41126 1.858651 0.518858 -2.322877
4.42893 5.32784 1.28882 0.835509 -1.419472 -2.921433
2.02680 5.28640 6.33573 -1.793831 2.653641 -0.478855
3.94081 7.65158 2.86947 -3.272675 4.874320 -0.034788
1.39624 7.73493 4.62293 1.751500 -0.620225 -0.505025
4.58658 5.58481 8.03150 0.003736 -0.054595 -1.540783
2.24287 5.61782 13.07519 -0.011565 0.537056 0.127858
4.07164 8.00293 9.66008 0.065009 0.297284 -1.235950
1.59785 8.00159 11.35576 -0.924792 0.193478 0.953126
9.83095 0.43119 1.18594 -0.181618 -1.747812 1.688764
7.42750 0.47469 6.27421 0.736660 1.491535 2.057643
9.28625 2.91157 2.85175 -0.044201 -2.404841 -0.384343
6.80325 2.90203 4.52026 -0.158646 -0.176498 1.473653
9.98461 0.70127 8.01903 -0.552798 0.115661 -1.389120
7.60950 0.73174 13.11707 0.119026 0.663168 0.451126
9.43076 3.13108 9.59884 -0.168860 0.967796 2.377316
6.89102 3.17358 11.37709 2.647193 -2.078849 0.052309
9.60619 5.36905 1.17017 -0.621171 -1.766839 0.341445
7.18428 5.34878 6.32204 -0.204597 2.388561 1.133703
9.08343 7.71625 2.88718 -1.781347 1.529805 -0.764984
6.49452 7.75062 4.58146 1.705372 0.400202 -0.641040
9.68810 5.55082 8.02172 1.981393 1.326552 -0.220260
7.39977 5.62613 13.07665 -0.740427 0.288139 1.797141
9.21991 7.99141 9.65303 -0.592585 0.001260 -1.565086
6.70054 7.96987 11.40342 1.511958 2.016183 -1.682940
4.35624 4.48443 2.69032 0.243837 1.823993 -0.912936
2.34891 2.07403 5.86253 0.068168 -0.777197 -0.669241
4.25345 2.07897 1.45197 1.072173 -0.826105 -0.645760
1.46648 4.44989 5.04256 0.856873 -0.481370 0.397994
2.55083 2.67841 3.24394 0.771562 0.533707 -0.300311
1.09993 0.17239 0.79536 -1.056417 -0.182140 -0.421409
3.33275 4.57645 0.14271 1.527620 1.581592 1.266032
4.50612 4.76456 9.41375 -0.043262 0.180817 0.062056
2.49216 2.33498 12.58882 0.385911 -2.220808 1.171437
4.51940 2.34045 8.24049 0.754532 -2.392405 -0.879065
1.71967 4.72130 11.82648 0.212992 -0.056345 0.367528
2.71149 2.98717 10.02682 -1.208903 -0.012112 0.915899
1.20118 0.53653 7.53073 0.675912 -0.775494 -0.883715
3.41658 4.90083 6.97614 3.089231 0.312390 1.108033
4.12296 9.37754 2.73684 -0.071377 -0.784547 -1.637971
2.10815 6.93222 5.90412 -0.107638 -0.486902 -1.182335
4.16499 6.92223 1.46118 0.183530 -1.091638 -0.655895
1.32867 9.32114 5.05133 0.305238 -0.386404 -0.037902
2.30471 7.55804 3.21363 -0.173636 -0.204626 0.927037
0.84690 5.10044 0.73486 -1.499637 -0.326038 0.561150
3.14946 9.48205 0.17531 -0.462808 1.092440 -0.280413
4.24042 9.61793 9.42568 -0.002452 0.009878 0.005979
2.23577 7.20252 12.63613 0.648712 -0.315239 -0.385094
4.31995 7.21851 8.21939 0.211886 -1.135163 0.382079
1.54603 9.57675 11.89567 -0.610905 -2.376098 -2.766755
2.51847 7.84081 10.05026 -0.835529 -0.177541 -0.122797
0.97445 5.44275 7.55680 -1.664297 -1.076390 0.131199
3.31230 9.75835 6.90987 0.107856 0.587899 0.111321
9.44446 4.50046 2.64199 0.655289 1.483055 -1.722605
7.43194 2.04412 5.78836 0.295738 -0.036924 0.019212
9.49287 2.00570 1.41000 0.218027 0.718735 1.018386
6.77146 4.46683 5.09237 -0.244768 -1.506382 -1.691218
7.70334 2.71247 3.21232 -0.154974 0.142871 -0.542500
6.14720 0.18835 0.76964 1.020678 -0.142429 -1.014859
8.46726 4.57258 0.15151 1.706810 1.523774 0.507272
9.69151 4.78671 9.47543 -0.411228 -0.784969 -0.905607
7.65478 2.30802 12.65327 -0.650436 0.345724 -1.175741
9.70641 2.36743 8.19220 0.237404 -1.730097 0.088482
6.92516 4.70024 11.85645 -0.074227 0.948962 0.111184
7.86723 3.00717 10.02425 -1.440874 -0.029108 0.579693
6.37678 0.42390 7.54969 -0.278337 -0.048896 -0.626188
8.60311 4.97216 6.96548 1.085641 -0.396923 0.022922
9.21508 9.34317 2.70171 0.812960 0.915536 -2.051833
7.19047 6.94233 5.85431 -0.146472 -0.136069 -0.618184
9.28589 6.96440 1.38721 0.258162 -0.924891 0.909214
6.53569 9.38333 5.01121 -0.648683 -2.219742 -0.924818
7.44918 7.67044 3.22359 -0.183744 -0.979260 0.708403
6.01306 5.17018 0.77076 -1.909602 -0.890489 0.487506
8.26474 9.39884 0.19889 -0.056342 1.392453 -0.218161
9.42941 9.60704 9.43373 -0.016739 0.451253 -0.460428
7.32063 7.17901 12.64332 1.159448 -0.208172 0.077597
9.47091 7.19586 8.16878 -0.258867 -0.237518 1.691395
6.76547 9.56550 11.81717 -0.046380 0.108006 0.705079
7.65650 7.80520 10.04318 -1.106904 -0.265623 0.749671
6.16115 5.32451 7.57153 -1.890547 -0.118676 0.100933
8.43567 9.75054 6.92171 0.193160 1.340879 0.377699
5.13326 2.24248 4.24495 0.235964 2.368996 0.233238
5.27401 2.55939 10.99058 -0.344770 -1.731068 0.581358
4.84489 7.05957 4.21792 1.233409 -0.192197 2.437393
5.08138 7.39861 11.00110 0.636789 -1.401973 -0.484338
10.24077 2.15896 4.28126 -0.054345 0.248756 0.561737
10.38208 2.46102 11.09694 0.731634 -0.623619 -2.118859
10.07548 7.09796 4.26149 -1.503982 -1.113484 0.317852
10.22993 7.36981 11.00093 -0.432684 0.059912 1.297285
10.36306 1.05298 4.25361 -0.124813 0.457162 -0.681607
4.61187 2.49188 5.19126 -0.138988 -0.299670 -0.303105
0.26815 1.38896 10.70345 -0.470944 1.125153 1.440731
4.63564 2.23835 11.83637 0.065992 0.999073 0.131444
-0.09979 6.03185 3.89747 -0.163115 0.584879 1.104635
4.32580 7.24225 5.20811 -0.044659 -0.438945 -0.963405
0.11331 6.37109 10.64793 0.207853 -0.985883 0.062600
4.48004 7.39551 11.86988 -0.839715 0.109660 1.363580
5.29465 1.21440 4.11745 -0.076105 -1.868269 -0.040577
9.59754 2.26092 5.20881 0.658386 0.469135 -0.712029
5.43341 1.52747 10.63982 0.621664 -0.221835 -0.208239
9.94148 2.61247 12.08750 -0.774650 -0.512140 -0.205989
4.90334 5.99544 3.95190 0.304787 -0.189624 0.813721
9.33679 7.20468 5.14858 1.214998 -0.502574 -1.009080
5.36483 6.32866 10.84878 -0.546339 0.207542 -0.202630
9.50951 7.24510 11.88992 1.244036 0.412698 -0.899494
-----------------------------------------------------------------------------------
total drift: -0.005583 0.023104 -0.028436
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.6998471107 eV
energy without entropy= -811.7919274886 energy(sigma->0) = -811.73054057
d Force =-0.1734096E+00[-0.107E+01, 0.723E+00] d Energy =-0.1676521E+00-0.576E-02
d Force =-0.3319118E+02[-0.365E+02,-0.299E+02] d Ewald =-0.3444226E+02 0.125E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 4140 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 6 -------------------------------------------
--------------------------------------------
Iteration 6( 1) number of electron 512.0000038 magnetization
--------------------------------------------
Iteration 6( 2) number of electron 512.0000038 magnetization
--------------------------------------------
Iteration 6( 3) number of electron 512.0000038 magnetization
--------------------------------------------
Iteration 6( 4) number of electron 512.0000039 magnetization
--------------------------------------------
Iteration 6( 5) number of electron 512.0000038 magnetization
--------------------------------------------
Iteration 6( 6) number of electron 512.0000038 magnetization
--------------------------------------------
Iteration 6( 7) number of electron 512.0000038 magnetization
--------------------------------------------
Iteration 6( 8) number of electron 512.0000038 magnetization
--------------------------------------------
Iteration 6( 9) number of electron 512.0000038 magnetization
--------------------------------------------
Iteration 6( 10) number of electron 512.0000038 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -14.2839874 -17.5212325 -27.9729971 6.2482944 -13.4224953 -4.5177410
in kB -16.8056507 -20.6143919 -32.9112878 7.3513544 -15.7920727 -5.3152929
external PRESSURE = -23.4437768 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.40 kB
total pressure = -16.04 kB
Total+kin. -9.372 -11.145 -27.602 8.378 -14.488 -6.025
energy-cutoff : 400.00
volume of cell : 1361.77
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64916 0.50091 1.23988 -1.296032 -2.159091 1.573522
2.31489 0.45078 6.27663 -0.414170 2.619744 2.096428
4.20163 2.92568 2.84607 -3.123819 -3.149604 1.493186
1.63931 2.83145 4.57096 -0.585975 0.033677 1.125739
4.83989 0.65781 7.99191 -0.067581 1.778905 -0.110828
2.46568 0.69365 13.07768 1.389958 3.603863 3.434897
4.28129 3.16838 9.61520 -2.134273 -0.346361 0.452582
1.71242 3.10042 11.41769 2.013314 1.305817 -2.247147
4.43972 5.32885 1.29089 0.641046 -1.840143 -3.218486
2.02226 5.29343 6.33699 -2.047803 2.545602 -0.188743
3.93505 7.65173 2.88316 -2.955770 4.637735 -0.844153
1.40919 7.72733 4.62761 1.488709 -0.253103 -0.556726
4.59142 5.58546 8.02232 -0.246613 -0.420096 -1.115087
2.24839 5.62508 13.07112 0.045743 0.125246 0.451320
4.06895 8.00245 9.67247 0.213914 0.038588 -1.636280
1.61652 8.00250 11.35449 -1.771233 0.241209 1.469656
9.83265 0.42771 1.17302 -0.137296 -2.062056 1.899749
7.42411 0.48271 6.26196 1.019482 1.410422 3.076911
9.28378 2.92819 2.85548 -0.405335 -3.324391 -0.370357
6.81446 2.90758 4.51337 -0.615896 -0.060563 2.407289
9.99423 0.69541 8.01318 -1.376194 0.277090 -1.048777
7.61094 0.73710 13.13426 -0.063763 0.262895 0.063570
9.43407 3.13753 9.60268 -0.603942 0.625849 1.979146
6.89948 3.17652 11.38579 2.259667 -2.080750 -0.330731
9.62388 5.37018 1.14217 -1.268376 -1.868178 0.810459
7.17917 5.35726 6.33142 -0.344203 2.214867 1.034612
9.08200 7.72231 2.89224 -1.897706 1.246097 -1.189366
6.49825 7.76050 4.57956 1.432314 0.184472 -0.419576
9.68717 5.54695 8.01471 1.864749 0.958191 0.316149
7.41057 5.63935 13.08068 -1.124341 -0.578467 1.979090
9.21522 7.99070 9.65697 -0.704577 -0.504753 -1.646603
6.70964 7.95734 11.41729 0.963370 2.404884 -2.080602
4.35516 4.48459 2.68345 0.271823 2.027650 -0.697530
2.36522 2.07659 5.86886 0.048106 -0.754020 -0.676430
4.23001 2.06291 1.45124 1.085146 -0.122605 -0.052114
1.44661 4.44893 5.04735 1.020660 -0.626164 0.448985
2.54491 2.67006 3.24954 1.114910 0.635705 -0.432155
1.09370 0.15332 0.80137 -0.510763 -0.126416 -0.851444
3.34164 4.58374 0.14043 1.323041 1.519179 1.178243
4.51238 4.76018 9.40646 -0.092073 0.424033 0.010571
2.49860 2.32033 12.58566 0.293239 -1.851108 1.152933
4.52128 2.31046 8.24034 0.561321 -1.631288 -0.324520
1.70295 4.73435 11.83318 0.208120 -0.834741 0.176417
2.69310 2.99363 10.04231 -0.608760 0.019128 0.559255
1.18102 0.54629 7.51903 1.735916 -0.953822 -1.260898
3.41139 4.92417 6.99216 2.754142 0.068440 0.802837
4.13533 9.37890 2.74744 -0.192768 -0.973707 -1.711805
2.11488 6.94306 5.91417 -0.143436 -0.613883 -1.156026
4.15980 6.89485 1.45601 -0.115944 0.229431 0.300468
1.32889 9.32673 5.05313 0.317636 -0.740249 -0.206502
2.30488 7.55249 3.21860 -0.171466 -0.186130 0.840379
0.84007 5.09164 0.73170 -0.668712 -0.403082 0.229242
3.16391 9.50310 0.17227 -0.825352 0.765127 -0.521349
4.23468 9.60604 9.40941 0.005683 -0.144498 0.308721
2.22991 7.19493 12.63700 0.740249 0.035215 -0.317075
4.31959 7.18723 8.22735 0.026181 -0.161708 0.770120
1.53790 9.57155 11.90344 -0.409823 -2.086782 -2.381759
2.51681 7.84565 10.07072 -0.082206 -0.247527 -0.987235
0.94703 5.45551 7.55689 -0.602604 -1.291628 -0.481022
3.32716 9.77640 6.92100 -0.844109 0.213360 -0.664147
9.43245 4.49911 2.61868 0.772387 1.641939 -1.604334
7.43450 2.03180 5.77567 0.258310 0.539542 0.010894
9.48328 1.97891 1.40385 0.044244 1.638553 1.415612
6.79050 4.47450 5.09336 -0.318524 -1.688802 -1.704705
7.67717 2.71733 3.22152 1.330412 0.145550 -1.758267
6.12947 0.18093 0.77413 1.849511 -0.178400 -1.371071
8.46888 4.58243 0.15361 1.746038 1.352319 0.349887
9.70016 4.78924 9.47942 -0.467869 -0.956512 -0.951994
7.66142 2.30810 12.66272 -0.727027 0.400919 -1.153990
9.70960 2.35159 8.18720 0.115748 -1.133614 0.664274
6.93212 4.70493 11.85900 -0.035583 0.979163 0.333873
7.84691 3.01125 10.01844 -0.594408 0.006800 0.412823
6.37451 0.40949 7.55438 0.359977 -0.083134 -1.094518
8.59480 5.00713 6.97385 0.904627 -0.919846 -0.228986
9.20975 9.34040 2.69045 0.820355 0.826959 -1.877268
7.19184 6.93631 5.85205 -0.321726 0.293046 -0.739141
9.28914 6.94545 1.37402 0.110967 -0.215524 1.417668
6.55479 9.40235 5.00724 -0.928631 -2.921094 -1.467475
7.43256 7.68103 3.22864 0.485833 -1.002778 0.309848
6.00947 5.18176 0.77879 -1.329982 -1.019992 0.168726
8.26033 9.39637 0.20978 -0.151784 1.260558 -0.349657
9.42302 9.59786 9.43089 0.044223 0.506120 -0.512606
7.31592 7.16134 12.63835 1.355182 0.281782 0.376788
9.46643 7.15774 8.15599 -0.534244 1.188680 2.416506
6.78952 9.55506 11.82136 -0.088003 0.349610 1.075208
7.64592 7.79339 10.06306 -0.414383 -0.273170 0.264858
6.14777 5.30932 7.57746 -1.354046 -0.123419 -0.255161
8.43908 9.77623 6.92560 -0.070688 1.073085 0.138305
5.15379 2.24412 4.25424 0.493063 1.617088 -1.215519
5.27501 2.55235 10.97006 0.173219 -1.717176 1.082237
4.84143 7.03675 4.21900 1.456569 1.129092 3.112989
5.08696 7.38248 10.99471 0.284506 -1.127938 0.524429
10.24081 2.13244 4.29735 -0.749394 1.328124 1.053464
10.38298 2.44431 11.09296 0.191813 0.787790 -1.033691
10.08359 7.09437 4.25831 -0.350647 -0.439408 -0.825950
10.24683 7.36536 10.99801 0.520773 0.231161 0.088239
10.29328 1.04118 4.32346 0.049110 -0.135560 -0.859697
4.68846 2.52768 5.16895 -0.986030 0.029166 0.992978
0.24842 1.41662 10.73567 -0.249232 -0.223901 0.971833
4.70572 2.30003 11.89427 -0.027998 0.683628 -0.392475
-0.09313 6.06182 3.89308 -0.049268 -0.245865 0.857623
4.39635 7.28618 5.25648 -0.167512 -0.799845 -1.480371
0.11388 6.36380 10.63064 0.210852 -0.819097 0.197236
4.50285 7.39124 11.90835 -0.355415 -0.001400 0.467784
5.25756 1.19216 4.13954 -0.085963 -1.199259 0.018868
9.58641 2.28025 5.25299 1.082982 0.440028 -1.337335
5.46103 1.51951 10.59676 0.325117 0.147093 0.180900
9.97521 2.62755 12.11375 -0.702691 -0.619973 -0.711121
4.89365 5.99872 3.94607 0.360052 -0.960437 0.827015
9.42861 7.19235 5.12019 -0.149811 -0.389732 0.455483
5.37656 6.32062 10.82496 -0.569301 0.126740 -0.120245
9.63940 7.27081 11.90333 0.036080 0.162800 0.119308
-----------------------------------------------------------------------------------
total drift: -0.012684 0.026968 -0.022916
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.5481438807 eV
energy without entropy= -811.6386920432 energy(sigma->0) = -811.57832660
d Force =-0.1569559E+00[-0.100E+01, 0.690E+00] d Energy =-0.1517032E+00-0.525E-02
d Force =-0.4554419E+02[-0.488E+02,-0.422E+02] d Ewald =-0.4653492E+02 0.991E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 4830 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 7 -------------------------------------------
--------------------------------------------
Iteration 7( 1) number of electron 512.0000124 magnetization
--------------------------------------------
Iteration 7( 2) number of electron 512.0000124 magnetization
--------------------------------------------
Iteration 7( 3) number of electron 512.0000122 magnetization
--------------------------------------------
Iteration 7( 4) number of electron 512.0000124 magnetization
--------------------------------------------
Iteration 7( 5) number of electron 512.0000123 magnetization
--------------------------------------------
Iteration 7( 6) number of electron 512.0000123 magnetization
--------------------------------------------
Iteration 7( 7) number of electron 512.0000123 magnetization
--------------------------------------------
Iteration 7( 8) number of electron 512.0000123 magnetization
--------------------------------------------
Iteration 7( 9) number of electron 512.0000123 magnetization
--------------------------------------------
Iteration 7( 10) number of electron 512.0000123 magnetization
--------------------------------------------
Iteration 7( 11) number of electron 512.0000123 magnetization
--------------------------------------------
Iteration 7( 12) number of electron 512.0000123 magnetization
--------------------------------------------
Iteration 7( 13) number of electron 512.0000123 magnetization
--------------------------------------------
Iteration 7( 14) number of electron 512.0000123 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -6.0869935 -8.8004701 -23.3294633 4.5464779 -15.3139623 -10.5555334
in kB -7.1606059 -10.3526804 -27.4442699 5.3483770 -18.0150100 -12.4172985
external PRESSURE = -14.9858521 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.85 kB
total pressure = -8.14 kB
Total+kin. -0.334 -1.587 -22.486 6.570 -16.881 -13.377
energy-cutoff : 400.00
volume of cell : 1361.96
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65248 0.50141 1.23270 -1.518513 -2.162264 1.998758
2.31375 0.45420 6.27509 -0.117022 2.593691 2.197868
4.20303 2.93428 2.85190 -3.082149 -3.608518 1.263906
1.64219 2.81287 4.58031 -0.618530 0.411774 0.904634
4.84731 0.64993 7.97120 -0.227094 1.825848 0.636124
2.47675 0.70488 13.07683 0.821839 2.694344 3.201986
4.27246 3.17903 9.60823 -2.199198 -1.060266 0.437739
1.70122 3.09554 11.42238 2.283799 1.676137 -1.956839
4.44858 5.32666 1.28859 0.144260 -1.855047 -3.286497
2.01315 5.30497 6.34066 -1.973721 2.250264 0.169599
3.92717 7.65382 2.89714 -2.436902 4.148268 -1.388584
1.42529 7.71726 4.62916 0.805031 0.214731 -0.587405
4.58884 5.58470 8.01827 -0.208688 -0.554111 -0.930799
2.24978 5.63186 13.07155 -0.032481 -0.368018 0.751249
4.07059 8.00527 9.67818 0.322671 -0.335674 -1.750561
1.63341 8.01028 11.35554 -2.387840 -0.361472 1.711124
9.83133 0.42177 1.16091 0.027739 -2.259086 1.989035
7.42330 0.49287 6.25997 1.256686 0.851556 3.121071
9.27913 2.93918 2.85210 -0.533561 -3.900997 -0.378208
6.82734 2.90649 4.51217 -1.095749 0.334214 3.051014
10.00594 0.69517 8.00506 -2.020462 0.186451 -0.469044
7.60972 0.73794 13.14842 0.000551 0.011077 -0.276146
9.43400 3.13809 9.60765 -0.926720 0.480339 1.528827
6.91222 3.18230 11.39233 1.548629 -1.997228 -0.462330
9.63404 5.36763 1.12211 -1.775939 -1.738313 1.095955
7.17587 5.36816 6.34241 -0.477586 2.146980 1.079983
9.07565 7.73201 2.89295 -1.714781 0.574753 -1.456404
6.49924 7.77622 4.57482 1.285738 -0.420945 -0.154593
9.68579 5.54331 8.00764 1.667241 0.877376 1.256942
7.41824 5.65197 13.08537 -1.598817 -1.135867 2.149601
9.21025 7.98757 9.65827 -1.028021 -0.921172 -1.434379
6.71633 7.95104 11.42392 0.349371 2.459638 -1.792677
4.35506 4.48826 2.67445 0.212964 1.761290 -0.416629
2.38533 2.08699 5.87772 -0.013269 -0.908945 -0.612388
4.20823 2.04301 1.45245 1.110061 0.519654 0.336694
1.42872 4.45046 5.05244 1.163600 -0.783494 0.545154
2.54001 2.66598 3.24962 1.213662 0.688018 -0.318733
1.08423 0.13167 0.80414 0.050505 -0.046265 -1.265986
3.34289 4.60184 0.13543 1.350202 1.254536 1.168715
4.51164 4.75415 9.39295 -0.180757 0.430608 0.262209
2.50134 2.30533 12.58545 0.075244 -1.271611 0.889344
4.52476 2.28169 8.23888 0.362768 -0.867800 0.105163
1.68897 4.74659 11.83824 0.173467 -1.440339 0.044541
2.67047 2.99737 10.05967 0.082387 0.054981 0.076016
1.16981 0.55172 7.50632 2.550059 -1.025264 -1.462521
3.41083 4.95119 7.01234 1.903655 -0.185467 0.219604
4.14806 9.38173 2.75347 -0.306437 -1.201770 -1.682117
2.11969 6.95149 5.91832 -0.136763 -0.788962 -0.951098
4.14964 6.87394 1.45429 -0.372254 1.237385 0.985335
1.32905 9.33200 5.05555 0.359692 -1.035032 -0.326916
2.30582 7.54537 3.22982 -0.099885 -0.136315 0.617645
0.83221 5.08057 0.73277 0.055178 -0.522681 -0.071056
3.17468 9.52665 0.16769 -1.085421 0.430761 -0.715006
4.23174 9.59573 9.39101 0.035337 -0.066611 0.393847
2.22620 7.17871 12.64426 0.652098 0.903344 -0.626490
4.32267 7.16029 8.23429 -0.146548 0.779613 1.045225
1.53017 9.56126 11.90233 -0.097723 -1.271182 -1.584358
2.51963 7.83978 10.08449 0.535829 -0.240120 -1.581257
0.91661 5.45899 7.56302 0.709360 -1.416257 -1.170666
3.33802 9.78586 6.92462 -1.562037 -0.064529 -1.282441
9.42314 4.49554 2.59256 0.792543 1.702056 -1.405640
7.43772 2.02485 5.76539 0.336106 0.783391 0.139226
9.47119 1.95369 1.39811 -0.086536 2.377697 1.669316
6.80857 4.48083 5.10347 -0.362870 -2.057435 -1.862484
7.65636 2.72063 3.22330 2.362522 0.126456 -2.626163
6.11699 0.16716 0.76926 2.371861 -0.186803 -1.458846
8.46832 4.59801 0.14766 1.865285 1.059070 0.346843
9.70351 4.78810 9.48734 -0.514958 -1.134268 -1.095728
7.65762 2.30726 12.66903 -0.697960 0.406022 -1.089216
9.70828 2.33745 8.18037 0.013776 -0.543595 1.177296
6.93448 4.71238 11.86253 -0.017604 0.908432 0.498698
7.82468 3.01987 10.01963 0.291122 -0.046829 0.053835
6.36904 0.39284 7.55292 1.046223 -0.082064 -1.466412
8.59660 5.04141 6.98217 0.290901 -1.412496 -0.722841
9.21126 9.33706 2.67487 0.794486 0.826816 -1.586462
7.19336 6.93319 5.84249 -0.412394 0.549061 -0.704967
9.29228 6.93064 1.35891 -0.024631 0.340564 1.805411
6.56817 9.40402 4.99857 -0.900559 -2.564433 -1.129035
7.42756 7.68791 3.23414 0.731430 -0.953141 -0.011942
5.99565 5.19897 0.79078 -0.321470 -1.189072 -0.434252
8.26436 9.39566 0.21344 -0.461271 1.135249 -0.553394
9.41657 9.58692 9.42680 0.124047 0.752763 -0.663281
7.32589 7.14923 12.63275 1.353741 0.837739 0.464703
9.45913 7.13367 8.15899 -0.712894 2.044508 2.695080
6.80748 9.54837 11.83150 -0.182011 0.466848 1.218267
7.62447 7.79143 10.08824 0.682559 -0.264118 -0.662835
6.13029 5.29425 7.58477 -0.658769 -0.122443 -0.674272
8.45418 9.80137 6.92936 -0.635082 0.837665 -0.252846
5.17268 2.25029 4.26004 0.224146 -0.122753 -1.678969
5.26958 2.54609 10.96039 0.862640 -0.944685 1.097060
4.84412 7.01662 4.22530 1.391563 1.079383 3.076188
5.09147 7.36276 10.99137 -0.222781 -1.003949 1.391728
10.23934 2.11658 4.31143 -0.202035 2.493193 -0.205168
10.38582 2.43249 11.08458 -0.238725 2.864855 -0.287608
10.08575 7.08031 4.24974 1.710805 0.599965 -3.003507
-0.04984 7.35455 10.99351 1.535553 -0.665505 -1.254943
10.23731 1.05157 4.34861 0.055427 -1.051733 -0.755556
4.72107 2.56620 5.16489 -1.144505 0.069313 1.212067
10.51579 1.44468 10.80260 0.140492 -2.502394 0.127024
4.77302 2.39181 11.93832 -0.349610 0.157587 -0.480745
-0.07023 6.07054 3.95673 0.098405 -1.416671 0.182701
4.42661 7.26836 5.27792 -0.238357 -0.716282 -1.559304
0.11304 6.30203 10.62621 0.037067 0.537649 0.658375
4.48968 7.38505 11.93472 0.208638 -0.096544 -0.437535
5.22759 1.13762 4.15335 -0.138223 0.673507 0.191612
9.63239 2.35898 5.21211 0.307658 0.391357 -0.198775
5.49342 1.53755 10.55770 0.069617 -0.062374 0.491502
10.02392 2.63677 12.10954 -1.011513 -0.457809 -0.413603
4.87041 5.96126 3.98473 0.445375 -0.564077 0.748323
9.52553 7.16201 5.07824 -2.289278 -0.001001 3.341856
5.35952 6.29345 10.80087 -0.543450 0.347538 0.021187
9.75860 7.31111 11.91224 -0.943076 -0.015949 1.201354
-----------------------------------------------------------------------------------
total drift: -0.031813 0.036274 -0.023896
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.1448763909 eV
energy without entropy= -811.2386939479 energy(sigma->0) = -811.17614891
d Force =-0.4052460E+00[-0.137E+01, 0.562E+00] d Energy =-0.4032675E+00-0.198E-02
d Force =-0.5287680E+02[-0.559E+02,-0.498E+02] d Ewald =-0.5385917E+02 0.982E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 5520 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 8 -------------------------------------------
--------------------------------------------
Iteration 8( 1) number of electron 512.0000067 magnetization
--------------------------------------------
Iteration 8( 2) number of electron 512.0000069 magnetization
--------------------------------------------
Iteration 8( 3) number of electron 512.0000067 magnetization
--------------------------------------------
Iteration 8( 4) number of electron 512.0000068 magnetization
--------------------------------------------
Iteration 8( 5) number of electron 512.0000067 magnetization
--------------------------------------------
Iteration 8( 6) number of electron 512.0000068 magnetization
--------------------------------------------
Iteration 8( 7) number of electron 512.0000068 magnetization
--------------------------------------------
Iteration 8( 8) number of electron 512.0000068 magnetization
--------------------------------------------
Iteration 8( 9) number of electron 512.0000068 magnetization
--------------------------------------------
Iteration 8( 10) number of electron 512.0000068 magnetization
--------------------------------------------
Iteration 8( 11) number of electron 512.0000068 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 1.7658345 -6.9546904 -22.6576204 3.5067431 -17.1463298 -12.9806281
in kB 2.0770974 -8.1805910 -26.6514705 4.1248753 -20.1687068 -15.2687185
external PRESSURE = -10.9183213 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.24 kB
total pressure = -3.68 kB
Total+kin. 9.975 -0.719 -20.305 5.258 -19.530 -16.348
energy-cutoff : 400.00
volume of cell : 1362.08
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64762 0.49814 1.22897 -1.177124 -2.099169 2.136499
2.30835 0.46195 6.27724 0.378255 2.324674 2.236500
4.19661 2.94028 2.86590 -2.805366 -3.628678 0.752055
1.64748 2.80186 4.59217 -0.480608 0.477147 0.539088
4.85828 0.63823 7.95508 -0.859559 1.997096 1.421741
2.48844 0.72111 13.08059 -0.044226 1.726903 2.615997
4.25436 3.18637 9.60793 -1.810166 -1.584022 0.277522
1.68761 3.09854 11.41927 2.390229 1.593702 -1.137704
4.45481 5.33032 1.28557 -0.502122 -1.721656 -3.093490
2.00179 5.31961 6.34429 -1.450732 1.665102 0.623076
3.90806 7.66042 2.91436 -1.558023 3.616235 -1.723977
1.44210 7.71129 4.63043 0.076765 0.651901 -0.374454
4.58097 5.58399 8.01338 0.186955 -0.401528 -0.851773
2.25095 5.63719 13.07236 0.016203 -0.894173 0.965275
4.07254 8.00733 9.68505 0.238031 -0.570360 -1.861423
1.64686 8.01641 11.35955 -2.758717 -0.686685 1.736194
9.83257 0.41460 1.15232 -0.128372 -1.858455 2.099700
7.41998 0.50858 6.26571 1.261231 0.180644 2.403728
9.27136 2.94809 2.85044 -0.242909 -4.108664 -0.548858
6.84278 2.91138 4.50858 -1.443171 0.745395 3.386349
10.01322 0.69346 7.99400 -2.272749 0.205673 -0.031812
7.61136 0.73931 13.16672 0.069867 -0.026827 -0.685757
9.43145 3.13421 9.61262 -1.157418 0.457718 0.953938
6.92814 3.19243 11.39739 0.831220 -2.121520 -0.591345
9.64222 5.36322 1.10123 -2.276127 -1.547693 1.484372
7.17408 5.38638 6.35430 -0.733134 1.546849 1.221869
9.07122 7.73201 2.89505 -1.565724 0.419522 -1.661711
6.50829 7.78359 4.57078 0.823508 -0.709521 -0.070027
9.68501 5.54127 8.00188 1.146581 0.506788 2.031853
7.42509 5.65857 13.08793 -2.061368 -1.497911 2.295905
9.20621 7.98253 9.65610 -1.179604 -1.293373 -1.053611
6.72413 7.94435 11.42338 -0.263718 2.606565 -1.058464
4.36496 4.49582 2.66728 0.090259 1.200685 -0.138624
2.40717 2.08815 5.88877 -0.177418 -0.670207 -0.745941
4.19067 2.02415 1.45345 1.058210 1.111888 0.762239
1.41431 4.44683 5.05618 1.303925 -0.707810 0.777537
2.53740 2.66822 3.24774 1.187105 0.708623 -0.069326
1.06621 0.11392 0.80524 0.960818 0.003862 -1.739803
3.34614 4.61838 0.13193 1.271976 1.078219 1.118301
4.51824 4.75103 9.37158 -0.410043 -0.027793 0.911267
2.51138 2.29514 12.58163 -0.285984 -0.611059 0.486971
4.53346 2.25312 8.24013 0.111582 -0.080905 0.585995
1.68473 4.74894 11.84352 0.130106 -1.632579 -0.026942
2.64406 3.00553 10.07971 0.752887 0.098382 -0.640793
1.16584 0.55182 7.49613 2.908000 -1.052617 -1.462001
3.42870 4.96664 7.02280 0.316291 -0.334571 -0.713871
4.16760 9.38401 2.75299 -0.564433 -1.462693 -1.530873
2.11877 6.95288 5.92195 -0.056224 -0.821267 -0.768254
4.12828 6.86509 1.46613 -0.493700 1.698299 1.215818
1.33021 9.33931 5.05918 0.411199 -1.369321 -0.464441
2.30304 7.53710 3.24161 -0.135116 -0.039979 0.400544
0.82280 5.06854 0.72624 0.734527 -0.636773 -0.306484
3.17598 9.55168 0.15695 -1.012622 0.045585 -0.680310
4.22096 9.58602 9.37716 0.133358 0.031155 0.459558
2.21987 7.16492 12.64936 0.636622 1.633146 -0.833651
4.31733 7.14182 8.24371 -0.219031 1.419779 1.176483
1.51693 9.55623 11.89806 0.264856 -0.482622 -0.690010
2.52057 7.83899 10.09117 0.913066 -0.262933 -1.866298
0.88805 5.45081 7.57031 2.138740 -1.470226 -1.854508
3.34891 9.80174 6.92444 -2.220963 -0.374596 -1.838702
9.41891 4.49616 2.56803 0.761793 1.624494 -1.199018
7.44449 2.02640 5.74650 0.485066 0.606642 0.515059
9.45989 1.94121 1.39439 -0.087081 2.603878 1.790045
6.82686 4.49176 5.11611 -0.393528 -2.460678 -2.131668
7.65055 2.71913 3.21774 2.673806 0.154413 -2.959374
6.11147 0.16379 0.75885 2.221062 -0.160908 -1.240627
8.46599 4.60927 0.14583 1.929589 0.789032 0.307864
9.70315 4.78892 9.49107 -0.529250 -1.468380 -1.095197
7.65376 2.30979 12.67035 -0.618534 0.332855 -1.010083
9.70714 2.32211 8.17093 -0.086403 0.022616 1.651469
6.93636 4.71693 11.86325 0.013617 1.093895 0.704144
7.80512 3.03707 10.01616 0.921875 -0.164950 -0.235388
6.35931 0.37709 7.55601 2.159029 -0.126202 -1.927265
8.59395 5.06148 6.98917 -0.025502 -1.677798 -1.004393
9.21153 9.33856 2.65221 0.718818 0.337793 -0.985227
7.18959 6.92100 5.82613 -0.334704 1.072501 -0.574788
9.30122 6.91863 1.35482 -0.126744 0.674941 1.935478
6.56729 9.39629 4.98910 -0.625288 -1.749438 -0.227553
7.42360 7.69341 3.23502 1.023801 -0.946715 -0.302609
5.97595 5.21607 0.79440 0.781758 -1.283438 -1.032357
8.26938 9.40167 0.22001 -0.763492 0.931046 -0.815888
9.41017 9.57591 9.41344 0.157669 0.793353 -0.642788
7.34232 7.13833 12.62827 1.245803 1.394724 0.316330
9.45036 7.10893 8.16978 -0.860432 2.898186 2.756946
6.82409 9.54442 11.85218 -0.277865 0.288987 1.101400
7.60669 7.79055 10.10599 1.638732 -0.253978 -1.613118
6.11311 5.27905 7.59005 -0.027324 0.005368 -1.047637
8.46718 9.82812 6.92649 -1.179327 0.550234 -0.599025
5.19678 2.25807 4.26212 -1.430618 -0.523238 0.049126
5.26512 2.53253 10.95530 1.368289 0.738824 0.853544
4.84885 7.00869 4.23047 1.740645 0.288983 1.951882
5.09001 7.34641 10.98804 -0.507259 -0.307418 2.381234
10.24650 2.11279 4.32382 1.018139 0.853298 -2.586809
10.37577 2.43560 11.07981 0.188998 0.160942 -0.865346
-0.21149 7.06770 4.24800 -0.551871 1.790335 0.721908
-0.02765 7.33981 10.97763 0.727526 -0.796276 0.473454
10.19614 1.01241 4.32918 0.018563 0.306430 -0.462650
4.70450 2.63662 5.20767 -0.082734 -0.607828 -0.638303
10.49625 1.36022 10.90842 -0.049072 -0.133897 0.170221
4.84908 2.45608 11.95446 -0.861675 -0.285162 0.092341
-0.06989 6.05968 4.03652 0.221039 -2.271649 -0.248173
4.46658 7.19086 5.24976 -0.799756 -0.055339 -0.244961
0.14353 6.26478 10.64688 -0.076567 0.925776 0.675557
4.48383 7.39556 11.97240 0.660230 -0.234634 -1.268801
5.16937 1.09239 4.19038 0.072226 1.903371 0.205337
9.72990 2.45044 5.15668 -1.269499 0.773024 2.053323
5.55489 1.57885 10.55882 0.059861 -1.206287 0.223219
10.03984 2.60988 12.09593 -1.344152 0.020344 0.285231
4.87226 5.92703 4.06631 0.517484 -0.036782 0.316318
9.51624 7.15427 5.16844 -0.128647 -0.057927 -0.036252
5.34321 6.29212 10.78685 -0.444148 -0.066664 0.052266
9.82690 7.32938 11.98301 -0.306895 -0.007116 -0.581542
-----------------------------------------------------------------------------------
total drift: -0.067048 0.016931 -0.032002
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.0896590126 eV
energy without entropy= -811.1861617530 energy(sigma->0) = -811.12182659
d Force =-0.3133522E-01[-0.128E+01, 0.122E+01] d Energy =-0.5521738E-01 0.239E-01
d Force =-0.4227817E+02[-0.452E+02,-0.394E+02] d Ewald =-0.4300227E+02 0.724E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 6210 0
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 9 -------------------------------------------
--------------------------------------------
Iteration 9( 1) number of electron 511.9999885 magnetization
--------------------------------------------
Iteration 9( 2) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 9( 3) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 9( 4) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 9( 5) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 9( 6) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 9( 7) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 9( 8) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 9( 9) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 9( 10) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 9( 11) number of electron 511.9999887 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 8.0946564 -10.4597959 -21.2974970 4.3692685 -19.8011200 -13.3598382
in kB 9.5210548 -12.3029669 -25.0504314 5.1391984 -23.2903706 -15.7140396
external PRESSURE = -9.2774478 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.90 kB
total pressure = -2.38 kB
Total+kin. 16.639 -4.961 -18.811 5.273 -23.160 -16.254
energy-cutoff : 400.00
volume of cell : 1362.15
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63609 0.49341 1.22711 -0.179604 -1.979092 2.136294
2.30603 0.46641 6.28235 0.517626 2.033472 1.804209
4.18647 2.94299 2.88161 -2.381886 -3.539320 0.293303
1.64658 2.79237 4.59690 -0.257370 0.373868 0.396284
4.87036 0.63060 7.94186 -1.467525 2.015018 1.668494
2.50527 0.73791 13.08810 -1.085835 0.930342 1.879085
4.23890 3.18990 9.60625 -1.341004 -1.900215 0.371350
1.67820 3.10435 11.41346 1.918594 1.400131 -0.006585
4.45373 5.32977 1.27734 -0.850999 -1.514337 -2.718364
1.98696 5.33552 6.34507 -0.655339 0.908876 0.826518
3.89076 7.66833 2.92432 -0.584014 2.975387 -1.647799
1.46291 7.70167 4.63435 -1.016911 1.178960 -0.440815
4.57832 5.58231 8.00166 0.516113 -0.107835 -0.531653
2.25402 5.64311 13.07148 -0.068328 -1.403821 1.422981
4.07962 8.00726 9.68630 -0.038494 -0.787236 -1.784832
1.65746 8.02238 11.36565 -2.777153 -0.769139 1.376737
9.83350 0.40392 1.14636 -0.333610 -0.838276 2.287836
7.42108 0.52125 6.27689 1.276052 -0.256628 1.366572
9.26465 2.94965 2.85303 0.101663 -3.873045 -0.821811
6.85107 2.91824 4.50709 -1.392362 0.885435 3.342566
10.02026 0.69187 7.98590 -2.454919 0.443925 0.227331
7.61336 0.73162 13.18313 0.234180 0.492014 -1.107359
9.42055 3.13140 9.62156 -1.246185 0.387389 0.156932
6.94328 3.19865 11.40086 0.375979 -2.232782 -0.532323
9.64328 5.35102 1.08788 -2.419318 -1.157626 1.779758
7.16978 5.40674 6.36288 -0.832890 0.523789 1.197728
9.05980 7.73027 2.89670 -1.084647 0.449943 -1.970112
6.51828 7.78572 4.56760 0.401981 -0.655855 0.129019
9.68691 5.53521 8.00258 0.325322 0.323339 2.364473
7.42796 5.66079 13.09017 -2.283100 -1.609246 2.334703
9.20546 7.96527 9.65117 -1.062976 -0.710276 -0.599935
6.72846 7.94388 11.42208 -0.780685 2.367315 -0.270548
4.36952 4.50214 2.66208 0.025247 0.699216 0.044148
2.42611 2.08398 5.89531 -0.387987 -0.329487 -0.995981
4.17632 2.00995 1.45553 1.003735 1.463596 1.016518
1.40265 4.44122 5.05974 1.411131 -0.590325 0.962950
2.53882 2.66791 3.24454 0.990958 0.730580 0.216480
1.05052 0.10499 0.79893 1.792754 0.005040 -2.058119
3.35172 4.62779 0.13319 1.045943 0.982783 0.921675
4.52274 4.75260 9.34943 -0.631514 -0.702554 1.566335
2.52018 2.28906 12.57775 -0.537285 -0.045315 0.165020
4.54616 2.23000 8.23690 -0.139527 0.590936 0.978155
1.68832 4.75386 11.84833 0.071995 -1.799290 -0.160847
2.61483 3.01633 10.10260 1.737849 0.105945 -1.697729
1.15919 0.55044 7.47834 3.188140 -1.100507 -1.412399
3.44934 4.98141 7.02958 -1.359110 -0.518931 -1.740733
4.18255 9.38467 2.75197 -0.792144 -1.637538 -1.466657
2.12224 6.94905 5.91259 0.157843 -0.991613 -0.217141
4.10412 6.85820 1.47603 -0.514632 1.874660 1.264945
1.33936 9.33653 5.05605 0.545302 -1.361759 -0.294417
2.30039 7.52653 3.25410 -0.034025 0.009407 0.078750
0.81517 5.05554 0.72618 1.422251 -0.704815 -0.664768
3.18203 9.57202 0.14280 -0.875550 -0.340558 -0.614569
4.21897 9.57353 9.35764 0.247286 0.161945 0.579983
2.21209 7.15400 12.64579 0.717614 2.129306 -0.806834
4.31437 7.12634 8.25432 -0.212018 1.875872 1.179811
1.50801 9.55336 11.89410 0.608806 0.207750 0.094893
2.52551 7.84452 10.09298 1.014378 -0.263847 -1.870005
0.86578 5.43700 7.56848 3.170534 -1.357878 -2.212206
3.35045 9.81834 6.91964 -2.297674 -0.622372 -1.937393
9.41321 4.50157 2.55026 0.674183 1.172060 -0.873913
7.45251 2.02503 5.72934 0.533400 0.524716 0.788095
9.45038 1.94383 1.39548 0.071172 2.151102 1.719705
6.84082 4.49497 5.12493 -0.373812 -2.458068 -2.094534
7.65155 2.71854 3.20888 2.391475 0.198831 -2.735702
6.11629 0.16459 0.74315 1.237480 -0.097599 -0.588603
8.46940 4.62658 0.13925 1.777843 0.439116 0.168836
9.69797 4.78973 9.49047 -0.482570 -1.653668 -0.982352
7.65525 2.31509 12.67383 -0.544032 0.089250 -0.995519
9.71458 2.31476 8.16634 -0.215425 0.409174 1.972045
6.93553 4.72137 11.86446 0.018763 1.104516 0.756652
7.78266 3.06099 10.00172 1.338134 -0.282548 -0.356987
6.35335 0.35923 7.54304 2.753146 -0.170579 -1.941509
8.59110 5.07652 6.99174 -0.102950 -1.708635 -1.025779
9.21997 9.34541 2.63576 0.563491 -0.305775 -0.448713
7.18946 6.90602 5.81236 -0.239926 1.789061 -0.568481
9.31288 6.90614 1.34759 -0.280368 0.994894 2.100524
6.56498 9.39129 4.98348 -0.390044 -1.245533 0.447471
7.42494 7.70193 3.23716 1.033387 -0.997910 -0.511602
5.96220 5.22906 0.79122 1.409739 -1.313896 -1.321794
8.27321 9.41600 0.21998 -0.866630 0.598272 -0.968261
9.42119 9.57495 9.40099 -0.008611 0.094163 -0.396041
7.35733 7.13044 12.62277 1.109137 1.783044 0.113008
9.44641 7.09497 8.18897 -0.863814 3.054857 2.479139
6.84205 9.53439 11.88001 -0.436600 0.140002 0.748395
7.59912 7.79181 10.12255 2.343344 -0.259014 -2.461044
6.09918 5.26670 7.59056 0.586380 0.110404 -1.331073
8.47715 9.85985 6.91729 -1.443812 0.214568 -0.690710
5.21413 2.25831 4.26852 -2.593036 0.377234 0.925270
5.27738 2.51513 10.95538 1.293074 0.516017 0.372902
4.86321 7.00060 4.24213 1.793633 0.545841 0.136955
5.08210 7.32853 10.98810 -0.331118 0.932396 2.901204
10.25053 2.10672 4.32944 0.033966 1.089661 -1.326840
10.35971 2.44858 11.06345 0.341441 -2.205188 0.064536
-0.20235 7.06891 4.23782 -1.526228 -0.049242 2.755106
-0.00471 7.33519 10.97030 0.318792 -1.201495 1.284258
10.16732 0.97699 4.29619 -0.047363 1.313915 0.002755
4.65976 2.69589 5.22191 0.672981 -1.002137 -1.475946
10.46404 1.27136 11.00782 -0.118320 2.076595 -0.222167
4.87865 2.49424 11.96901 -0.846670 -0.495574 -0.013682
-0.07240 5.99280 4.10448 -0.039077 -0.276704 -0.162188
4.46517 7.11274 5.20911 -1.367630 0.524201 1.472207
0.18166 6.22711 10.68809 -0.243631 1.486194 0.658181
4.51335 7.39315 12.00425 0.579704 -0.292479 -1.549384
5.13806 1.11175 4.26697 0.192247 1.533676 -0.003234
9.77182 2.58706 5.18675 -0.444246 -0.409763 0.471425
5.60087 1.54605 10.55425 -0.295492 -0.437673 0.608181
9.97220 2.58353 12.07415 -1.096059 0.341905 0.103264
4.88053 5.92673 4.12645 0.631166 -0.492166 -0.180152
9.46173 7.13756 5.25747 1.279387 0.054408 -2.205704
5.30768 6.30531 10.76715 -0.144935 -1.062137 -0.043487
9.88266 7.35961 12.02764 -0.148090 -0.068105 -1.442168
-----------------------------------------------------------------------------------
total drift: -0.070364 -0.001094 -0.017558
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.6389693401 eV
energy without entropy= -810.7197313584 energy(sigma->0) = -810.66589001
d Force =-0.4327166E+00[-0.150E+01, 0.636E+00] d Energy =-0.4506897E+00 0.180E-01
d Force =-0.3480216E+02[-0.373E+02,-0.323E+02] d Ewald =-0.3522631E+02 0.424E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 6900 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 10 -------------------------------------------
--------------------------------------------
Iteration 10( 1) number of electron 511.9999781 magnetization
--------------------------------------------
Iteration 10( 2) number of electron 511.9999782 magnetization
--------------------------------------------
Iteration 10( 3) number of electron 511.9999781 magnetization
--------------------------------------------
Iteration 10( 4) number of electron 511.9999782 magnetization
--------------------------------------------
Iteration 10( 5) number of electron 511.9999781 magnetization
--------------------------------------------
Iteration 10( 6) number of electron 511.9999782 magnetization
--------------------------------------------
Iteration 10( 7) number of electron 511.9999782 magnetization
--------------------------------------------
Iteration 10( 8) number of electron 511.9999782 magnetization
--------------------------------------------
Iteration 10( 9) number of electron 511.9999782 magnetization
--------------------------------------------
Iteration 10( 10) number of electron 511.9999782 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 15.3170882 -15.6163390 -16.2160227 6.5002097 -21.5526185 -14.6773917
in kB 18.0157662 -18.3677412 -19.0730816 7.6454647 -25.3499184 -17.2633632
external PRESSURE = -6.4750189 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.44 kB
total pressure = -0.04 kB
Total+kin. 24.460 -11.565 -13.001 6.874 -25.573 -17.367
energy-cutoff : 400.00
volume of cell : 1362.18
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62408 0.49031 1.22367 0.563643 -1.826401 2.180329
2.30175 0.47597 6.29136 0.701761 1.613941 1.008957
4.17246 2.93532 2.89305 -1.799737 -2.948426 -0.043717
1.64609 2.78087 4.59934 -0.170155 0.468842 0.637172
4.87720 0.62734 7.93473 -1.531715 1.910245 1.420489
2.51688 0.75469 13.09446 -1.878225 0.046320 1.283824
4.22661 3.18772 9.61270 -0.791349 -1.719386 0.154883
1.66914 3.10780 11.40811 1.561634 1.381090 0.983000
4.45275 5.33243 1.26717 -1.210321 -1.325366 -2.140388
1.97420 5.35309 6.34079 -0.054410 -0.073133 1.036896
3.86863 7.67802 2.92788 0.763836 2.178828 -1.321827
1.48075 7.69083 4.63578 -2.078984 1.664859 -0.577566
4.56826 5.58606 7.98760 1.218555 -0.323616 0.035820
2.25717 5.64840 13.07869 -0.149622 -1.529194 1.364031
4.08570 8.00424 9.68794 0.180194 -0.839819 -1.728716
1.65814 8.02796 11.36534 -2.299453 -0.558926 0.889384
9.82537 0.39448 1.14161 -0.087995 0.199823 2.364979
7.42399 0.52753 6.28368 1.154849 -0.371884 0.385854
9.25669 2.94885 2.85714 0.648585 -3.390383 -1.035713
6.85505 2.92257 4.50610 -1.305212 1.027323 3.058410
10.02085 0.68737 7.98031 -2.405066 0.458092 0.199738
7.61848 0.72742 13.19443 0.042835 0.968929 -1.293520
9.40964 3.12788 9.62742 -1.186791 0.445992 -0.661626
6.95699 3.20582 11.39662 -0.130298 -2.123800 -0.202211
9.64168 5.33166 1.07566 -2.460111 -0.226546 2.160127
7.15897 5.42689 6.37472 -0.910603 -0.199395 0.612395
9.04652 7.73284 2.89523 -0.576500 0.332581 -2.216063
6.52348 7.78542 4.56357 -0.141943 -0.460710 0.457293
9.68669 5.52456 7.99853 -0.120636 0.821934 2.562440
7.42106 5.65990 13.09535 -2.029123 -1.337687 2.392367
9.20360 7.95060 9.64951 -0.792137 -0.138065 -0.230940
6.73349 7.95451 11.41427 -0.915429 1.689103 0.768388
4.37230 4.50585 2.65277 -0.048372 -0.023563 0.251734
2.44952 2.08882 5.90215 -0.609423 -0.244988 -1.192953
4.17655 2.00493 1.46580 0.887054 1.440670 0.929068
1.39390 4.42961 5.07116 1.471039 -0.474611 0.952173
2.54001 2.67239 3.24804 0.800538 0.663070 0.263487
1.03742 0.10042 0.78993 2.207429 0.055295 -2.208847
3.36130 4.63360 0.13722 0.688326 0.946672 0.616292
4.53110 4.75615 9.33215 -0.854710 -1.411089 2.061004
2.53301 2.28041 12.57297 -0.774712 0.695641 -0.216528
4.56511 2.21251 8.24021 -0.385363 1.112359 1.220289
1.68885 4.76033 11.84989 0.122790 -1.871617 -0.100149
2.59268 3.03206 10.11484 2.374468 0.023491 -2.407326
1.15462 0.54374 7.46055 3.001555 -1.097630 -1.158769
3.46489 4.99243 7.03693 -2.861306 -0.768919 -2.760418
4.18940 9.38096 2.74782 -0.972222 -1.605785 -1.438636
2.12432 6.93693 5.89710 0.397260 -0.918744 0.297432
4.08287 6.85430 1.49011 -0.523202 1.890707 1.052236
1.35111 9.32766 5.05010 0.707677 -1.072921 0.099451
2.30471 7.51239 3.26957 -0.241839 0.026993 -0.263429
0.81101 5.03702 0.72710 1.869402 -0.696463 -0.865617
3.18906 9.58664 0.12894 -0.860281 -0.594080 -0.575908
4.22024 9.56440 9.33777 0.334272 0.033642 0.853931
2.19722 7.15582 12.64114 0.845467 1.987747 -0.562228
4.31668 7.10995 8.26278 -0.276672 2.662229 1.288815
1.49924 9.56099 11.88077 0.873088 0.554849 0.628581
2.54239 7.85051 10.08987 0.366758 -0.289904 -1.379646
0.85361 5.42027 7.56166 3.565151 -1.172110 -2.312895
3.34810 9.83139 6.91364 -2.163431 -0.738746 -1.824458
9.41646 4.50879 2.53632 0.548042 0.595306 -0.514625
7.46213 2.02751 5.71524 0.498408 0.298133 0.979529
9.44114 1.94877 1.40937 0.217560 1.614895 1.453184
6.85510 4.49795 5.12136 -0.312233 -2.169422 -1.696289
7.65898 2.72306 3.20037 1.788649 0.191207 -2.295784
6.11344 0.16164 0.72810 0.709257 -0.035472 -0.174069
8.47410 4.63691 0.13645 1.269675 0.157125 -0.137201
9.69031 4.79596 9.48228 -0.466956 -2.064862 -0.683171
7.65463 2.32144 12.67706 -0.444334 -0.041813 -1.004629
9.72213 2.29849 8.15933 -0.389981 1.025854 2.340363
6.93573 4.73588 11.86441 -0.041992 0.552321 0.514429
7.76634 3.07695 9.98776 1.622185 -0.341189 -0.469834
6.35539 0.34712 7.52535 2.596842 -0.164428 -1.666812
8.58187 5.09013 6.99459 -0.134029 -1.699116 -1.058651
9.22645 9.35487 2.61705 0.349071 -0.902987 0.174261
7.18700 6.90471 5.79396 -0.011850 1.809348 -0.229388
9.32010 6.90565 1.34115 -0.280331 0.714226 2.099024
6.56067 9.38308 4.97918 -0.188765 -0.700236 0.891175
7.42397 7.70691 3.24106 1.071468 -0.985710 -0.834104
5.94878 5.24781 0.78467 1.952346 -1.362377 -1.500349
8.27376 9.43019 0.21719 -0.927544 0.272997 -1.124110
9.41935 9.57539 9.38838 -0.091195 -0.448523 -0.113664
7.37699 7.12567 12.61942 0.883730 2.209212 -0.321186
9.43949 7.09206 8.21523 -0.685509 2.466024 1.922848
6.85140 9.53018 11.90665 -0.536730 -0.008052 0.311575
7.60041 7.79278 10.13180 2.657038 -0.241661 -2.971615
6.08643 5.25396 7.59067 0.910673 0.242084 -1.498813
8.47554 9.89118 6.90527 -1.281736 -0.114061 -0.621958
5.21783 2.25194 4.27249 -2.412083 2.196771 0.482571
5.28854 2.49992 10.96102 1.367568 -0.035332 -0.389115
4.87862 6.99446 4.25745 0.895140 -0.874538 0.093584
5.08390 7.31243 10.99439 -0.085756 1.411419 2.655071
10.26046 2.10167 4.33161 -1.082150 2.618971 0.022024
10.34685 2.45675 11.04816 -0.228520 -2.072892 1.904890
-0.20380 7.07340 4.23461 -1.130097 -1.759432 2.819977
0.01497 7.33471 10.97281 -0.087828 -0.864762 1.213176
10.12766 0.99012 4.26505 -0.049329 0.986908 0.303417
4.64628 2.73331 5.16412 0.609692 -0.894661 -0.872168
10.41704 1.28830 11.11251 0.052165 1.769194 -0.797529
4.85578 2.53947 11.95243 -0.801813 -0.659141 0.282262
-0.08679 5.91880 4.15731 -0.221169 1.639344 -0.225159
4.38930 7.06005 5.20933 -0.762286 0.554888 0.809333
0.20031 6.23112 10.74573 -0.228986 1.167714 0.415410
4.56236 7.36888 12.02033 0.241226 -0.232869 -1.378388
5.15414 1.17201 4.35156 0.006754 -0.264387 -0.116082
9.76265 2.69354 5.22919 0.487511 -1.703377 -1.142850
5.61964 1.48633 10.56589 -0.687032 0.640119 1.020766
9.87473 2.58462 12.06849 -0.349507 0.526432 -0.887930
4.93897 5.85743 4.16800 0.429509 1.358180 -0.261067
9.47086 7.15173 5.25339 1.202304 0.128909 -2.128923
5.27120 6.29805 10.73987 0.067411 -1.319338 -0.055529
9.92985 7.40037 12.03270 -0.319405 -0.119037 -1.306542
-----------------------------------------------------------------------------------
total drift: -0.054101 -0.004738 -0.017485
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.5922456494 eV
energy without entropy= -810.6756035954 energy(sigma->0) = -810.62003163
d Force =-0.3316029E-01[-0.903E+00, 0.836E+00] d Energy =-0.4672369E-01 0.136E-01
d Force =-0.3757655E+02[-0.395E+02,-0.357E+02] d Ewald =-0.3781772E+02 0.241E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 7590 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 11 -------------------------------------------
RANDOM_SEED = 599167370 8280 0
--------------------------------------- Ionic step 12 -------------------------------------------
RANDOM_SEED = 599167370 8970 0
--------------------------------------- Ionic step 13 -------------------------------------------
RANDOM_SEED = 599167370 9660 0
--------------------------------------- Ionic step 14 -------------------------------------------
RANDOM_SEED = 599167370 10350 0
--------------------------------------- Ionic step 15 -------------------------------------------
RANDOM_SEED = 599167370 11040 0
--------------------------------------- Ionic step 16 -------------------------------------------
RANDOM_SEED = 599167370 11730 0
--------------------------------------- Ionic step 17 -------------------------------------------
RANDOM_SEED = 599167370 12420 0
--------------------------------------- Ionic step 18 -------------------------------------------
RANDOM_SEED = 599167370 13110 0
--------------------------------------- Ionic step 19 -------------------------------------------
RANDOM_SEED = 599167370 13800 0
--------------------------------------- Ionic step 20 -------------------------------------------
--------------------------------------------
Iteration 20( 1) number of electron 511.9999782 magnetization
--------------------------------------------
Iteration 20( 2) number of electron 511.9999782 magnetization
--------------------------------------------
Iteration 20( 3) number of electron 511.9999782 magnetization
--------------------------------------------
Iteration 20( 4) number of electron 511.9999891 magnetization
--------------------------------------------
Iteration 20( 5) number of electron 511.9999892 magnetization
--------------------------------------------
Iteration 20( 6) number of electron 511.9999891 magnetization
--------------------------------------------
Iteration 20( 7) number of electron 511.9999891 magnetization
--------------------------------------------
Iteration 20( 8) number of electron 511.9999891 magnetization
--------------------------------------------
Iteration 20( 9) number of electron 511.9999891 magnetization
--------------------------------------------
Iteration 20( 10) number of electron 511.9999891 magnetization
--------------------------------------------
Iteration 20( 11) number of electron 511.9999891 magnetization
--------------------------------------------
Iteration 20( 12) number of electron 511.9999891 magnetization
--------------------------------------------
Iteration 20( 13) number of electron 511.9999891 magnetization
--------------------------------------------
Iteration 20( 14) number of electron 511.9999891 magnetization
--------------------------------------------
Iteration 20( 15) number of electron 511.9999891 magnetization
--------------------------------------------
Iteration 20( 16) number of electron 511.9999891 magnetization
--------------------------------------------
Iteration 20( 17) number of electron 511.9999891 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 16.1915428 6.3488321 28.8633535 3.6266468 -14.6024081 0.5269584
in kB 19.0176996 7.4569906 33.9013146 4.2596608 -17.1511890 0.6189365
external PRESSURE = 20.1253349 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.93 kB
total pressure = 28.06 kB
Total+kin. 28.193 14.388 41.587 3.809 -16.612 0.958
energy-cutoff : 400.00
volume of cell : 1364.08
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.58442 0.50893 1.22901 1.000888 -1.461670 -2.445193
2.31713 0.57519 6.19132 0.342969 0.960140 3.343283
4.10649 2.82118 2.89541 -2.332866 1.506171 0.960011
1.63642 2.79106 4.62147 -2.230466 1.128443 -1.379093
4.82460 0.68067 7.93617 1.128139 -0.576545 0.499787
2.52140 0.83755 13.09157 0.595753 1.682816 -1.413392
4.15745 3.11012 9.66276 0.140248 -0.255773 2.366155
1.61514 3.16422 11.38844 1.812857 0.138449 -2.501215
4.40617 5.34902 1.23946 -1.040724 -0.062535 -1.230936
1.91198 5.35085 6.30458 -0.185346 -0.317906 1.255645
3.82458 7.79142 2.96183 0.911404 -3.342825 -1.121823
1.47466 7.68994 4.62207 -1.890870 0.931496 0.517360
4.54366 5.52084 7.86698 -3.377765 -0.188839 3.244429
2.24445 5.64504 13.09361 0.880270 0.841105 0.565743
4.14277 7.94974 9.69252 -1.266029 0.265130 0.472609
1.60001 8.09919 11.37985 -0.106365 -1.047020 -0.171005
9.88734 0.37578 1.16683 -0.157491 0.046916 -1.500452
7.46347 0.53593 6.27475 -0.395171 0.328095 -0.436157
9.34263 2.86630 2.80790 -2.180091 0.486843 1.261370
6.85095 2.90789 4.51851 -0.152396 0.664370 -0.670725
9.96497 0.65876 7.91714 3.284891 1.572855 1.732642
7.58714 0.77577 13.21251 0.296913 0.974460 0.723953
9.31093 3.13803 9.62118 2.165597 -0.087672 1.206748
6.97233 3.16114 11.41496 -1.416266 0.360004 -1.559132
9.60810 5.27063 1.13154 0.826155 1.282297 -0.269508
7.12186 5.49379 6.40293 -0.304948 -2.323061 -2.933410
9.02307 7.72574 2.82403 0.490404 -0.348059 1.035807
6.47333 7.82415 4.50464 0.287558 -0.015678 -0.357567
9.66909 5.52734 7.99587 1.120067 0.617489 0.232234
7.37956 5.60311 13.20730 0.165184 3.111928 -3.697698
9.22998 7.90440 9.65471 -0.466094 0.816270 -1.749073
6.73415 8.05970 11.43560 0.346506 -2.680633 -0.571950
4.38893 4.31830 2.45852 0.026938 1.905422 1.010530
2.52033 2.11552 5.72901 0.490151 -1.718305 1.644998
4.30658 2.03750 1.53686 0.229452 -1.028269 -1.165500
1.47014 4.27802 5.20502 -0.080291 1.688048 -0.526033
2.47461 2.68134 3.26481 1.036804 0.017122 -1.329934
1.10303 0.04906 0.63475 -2.134004 0.644967 2.202849
3.39251 4.64199 0.12654 -0.934932 1.185316 -0.661147
4.43295 4.61463 9.25137 0.150229 2.032502 -0.738451
2.48483 2.35788 12.44457 0.649709 -1.842891 2.523431
4.61650 2.24406 8.37558 0.155833 -1.502851 -1.495718
1.72262 4.68773 11.92923 -0.363541 0.362371 -0.702221
2.55520 3.14586 10.00997 -0.442547 -0.833568 0.015000
1.18768 0.43158 7.34728 -1.076687 0.613763 0.449605
3.39958 5.02779 6.81470 1.628914 -0.393115 0.520369
4.07462 9.29714 2.54867 -0.773888 0.907728 1.470695
2.12290 6.88124 5.86329 -0.327566 0.656331 -0.337945
3.96457 6.90421 1.52140 1.028002 -0.523634 0.605304
1.47390 9.29859 5.11502 -0.216419 -2.649007 -3.358889
2.33398 7.31525 3.30942 -1.453567 1.031430 0.062841
0.81517 4.93214 0.67460 -1.461702 0.262980 1.241399
3.58843 10.24808 13.56426 -0.728180 0.211401 0.901428
4.23030 9.56004 9.36035 0.581315 -0.189332 -0.191430
2.14481 7.23762 12.68159 0.671286 -0.584510 -0.042962
4.34331 7.07017 8.37169 0.388569 -0.728384 -1.843094
1.55530 9.64150 11.94095 -0.172750 -1.726865 -2.001302
2.55862 7.84139 10.09523 -0.095540 0.187348 0.222630
0.84794 5.31181 7.51981 0.910520 -0.347552 -0.998379
3.29645 9.91748 6.84154 1.020934 -0.108847 0.431191
9.40585 4.48703 2.50474 0.836247 -0.982476 1.167796
7.55799 2.04829 5.71975 -0.358729 -0.134226 0.167523
9.57845 1.94612 1.52326 0.993420 -0.741930 -1.491022
6.89035 4.40153 5.13061 -0.036081 1.488730 0.705316
7.67957 2.79551 3.07526 -0.238422 -0.526614 1.232418
6.05954 0.16023 0.70557 1.306428 0.533136 0.337966
8.51903 4.64553 0.09311 0.187122 -0.099930 -0.036529
9.65257 4.72398 9.36944 -0.115858 -0.893276 1.016044
7.67817 2.27980 12.60567 0.126296 0.778478 -0.323938
9.79595 2.32176 8.30964 -0.165322 -2.391953 -0.888408
6.85663 4.76540 11.87936 0.818729 -1.292784 0.786819
7.75363 3.16506 9.90051 -2.145708 -0.771686 1.799094
5.91387 9.96571 7.44661 -1.527700 1.177308 0.966882
8.53884 5.07520 6.97900 0.338215 -0.455363 -0.275409
9.20629 9.29452 2.54662 0.755896 0.683973 0.552995
7.08461 6.89977 5.65428 1.328418 0.001042 2.064893
9.29058 6.88269 1.47647 0.693901 -1.734854 -1.089021
6.51230 9.37404 5.05389 0.106069 -1.052999 -1.217779
7.45358 7.62847 3.18554 -1.894807 -0.162124 0.798184
5.90912 5.21028 0.68785 -0.277602 -0.092436 1.163548
8.26807 9.52223 0.14265 1.299699 0.847206 0.983104
9.46723 9.45257 9.28708 0.005805 2.226165 -0.863133
7.51794 7.20269 12.55720 0.434428 -2.778381 1.929781
9.49051 7.08519 8.28721 -0.729383 0.604771 -0.779657
6.78570 9.47504 12.12247 -1.136633 0.722976 -1.998196
7.72494 7.84142 10.14471 -2.226531 0.268932 -0.203297
6.01391 5.20620 7.52494 2.670731 0.214900 -1.544541
8.50186 9.96599 6.82005 -1.119226 -0.976159 -0.972489
5.06727 2.44553 4.31634 1.714653 -1.641352 0.331703
5.24731 2.48455 11.15100 0.227771 1.137644 -1.565342
4.82584 7.05024 4.36824 -0.580250 2.448401 -1.582183
5.08151 7.22698 11.08065 0.580526 3.599323 0.713100
10.19721 2.26769 4.32103 0.073693 -1.717107 1.486694
10.29842 2.46836 11.10630 -0.603844 -1.726804 0.024390
10.05309 7.20511 4.29544 -1.265674 -0.085753 -0.454551
0.03060 7.32464 10.84405 -0.401154 -1.642478 5.339222
10.18767 1.06111 4.42535 -0.334582 2.595035 -0.511326
4.52401 2.68114 5.21312 -0.247251 0.435557 0.616642
10.33020 1.23538 11.13270 0.009992 3.104024 -0.172399
4.76802 2.75424 12.08613 -0.464686 -0.376170 0.335211
9.91194 6.11034 4.13146 0.387214 0.175048 0.599543
4.15617 7.09744 5.22794 0.301699 0.401253 0.423400
0.04612 6.14226 10.79479 0.334165 2.250297 0.249201
4.46194 7.46061 11.97767 0.311318 -0.657054 -0.236532
5.06653 1.34205 4.29648 0.068918 -0.257482 0.204016
9.56181 2.69523 5.19193 1.085542 -0.689792 -1.051126
5.30763 1.41169 10.92579 -0.086876 -0.123525 0.591756
9.93554 2.81433 12.09883 -0.708149 -0.272760 -0.283362
4.88267 6.02049 4.11054 0.405200 -1.234843 -0.370465
9.36681 7.52794 5.12043 0.656706 -0.317958 -0.098387
5.36116 6.22950 10.89600 -0.019253 -1.602695 -0.038192
9.62151 7.58166 11.80672 1.639642 -0.778746 -1.865569
-----------------------------------------------------------------------------------
total drift: 0.014670 0.019150 -0.006901
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.1044051938 eV
energy without entropy= -810.1545595434 energy(sigma->0) = -810.12112331
d Force =-0.5075030E+00[-0.153E+02, 0.143E+02] d Energy =-0.4878405E+00-0.197E-01
d Force =-0.2520506E+03[-0.281E+03,-0.223E+03] d Ewald =-0.2625825E+03 0.105E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 14490 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 21 -------------------------------------------
RANDOM_SEED = 599167370 15180 0
--------------------------------------- Ionic step 22 -------------------------------------------
RANDOM_SEED = 599167370 15870 0
--------------------------------------- Ionic step 23 -------------------------------------------
RANDOM_SEED = 599167370 16560 0
--------------------------------------- Ionic step 24 -------------------------------------------
RANDOM_SEED = 599167370 17250 0
--------------------------------------- Ionic step 25 -------------------------------------------
RANDOM_SEED = 599167370 17940 0
--------------------------------------- Ionic step 26 -------------------------------------------
RANDOM_SEED = 599167370 18630 0
--------------------------------------- Ionic step 27 -------------------------------------------
RANDOM_SEED = 599167370 19320 0
--------------------------------------- Ionic step 28 -------------------------------------------
RANDOM_SEED = 599167370 20010 0
--------------------------------------- Ionic step 29 -------------------------------------------
RANDOM_SEED = 599167370 20700 0
--------------------------------------- Ionic step 30 -------------------------------------------
--------------------------------------------
Iteration 30( 1) number of electron 511.9999891 magnetization
--------------------------------------------
Iteration 30( 2) number of electron 511.9999891 magnetization
--------------------------------------------
Iteration 30( 3) number of electron 511.9999891 magnetization
--------------------------------------------
Iteration 30( 4) number of electron 511.9999663 magnetization
--------------------------------------------
Iteration 30( 5) number of electron 511.9999668 magnetization
--------------------------------------------
Iteration 30( 6) number of electron 511.9999670 magnetization
--------------------------------------------
Iteration 30( 7) number of electron 511.9999669 magnetization
--------------------------------------------
Iteration 30( 8) number of electron 511.9999669 magnetization
--------------------------------------------
Iteration 30( 9) number of electron 511.9999669 magnetization
--------------------------------------------
Iteration 30( 10) number of electron 511.9999669 magnetization
--------------------------------------------
Iteration 30( 11) number of electron 511.9999669 magnetization
--------------------------------------------
Iteration 30( 12) number of electron 511.9999669 magnetization
--------------------------------------------
Iteration 30( 13) number of electron 511.9999669 magnetization
--------------------------------------------
Iteration 30( 14) number of electron 511.9999669 magnetization
--------------------------------------------
Iteration 30( 15) number of electron 511.9999669 magnetization
--------------------------------------------
Iteration 30( 16) number of electron 511.9999669 magnetization
--------------------------------------------
Iteration 30( 17) number of electron 511.9999669 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 2.0517182 13.9884970 2.5986622 1.6431605 -21.1024215 -11.4346603
in kB 2.3998265 16.3618790 3.0395686 1.9219501 -24.6827995 -13.3747412
external PRESSURE = 7.2670914 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.63 kB
total pressure = 14.90 kB
Total+kin. 9.104 23.960 11.629 3.129 -25.571 -13.323
energy-cutoff : 400.00
volume of cell : 1369.77
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60015 0.44100 1.14364 0.435276 0.940823 2.785988
2.31617 0.57221 6.24961 1.162764 -0.871526 -2.548473
4.01861 2.90626 2.80780 2.626354 -1.165050 1.942548
1.61155 2.93102 4.55703 1.850934 -2.072507 0.161553
4.79992 0.66477 8.01881 1.213054 -1.815910 -3.351958
2.49840 0.87762 13.06864 -2.955694 -2.626075 0.775675
4.23571 3.02954 9.73572 -1.428131 2.445147 -1.882805
1.64399 3.22162 11.31319 1.755847 -1.959507 0.559856
4.31794 5.29888 1.15792 2.754879 0.670360 0.181699
1.97386 5.34218 6.37317 0.761886 0.668420 -0.569447
3.77429 7.71670 2.84547 -2.234251 -1.827234 2.289119
1.39934 7.68512 4.60725 -1.606933 0.504109 -0.845940
4.52787 5.46484 7.93456 0.597508 -0.395693 -0.736705
2.24304 5.69691 13.17515 -2.961928 0.195149 -2.537278
4.04702 7.91813 9.69449 0.863622 -1.223409 -0.761494
1.62881 8.00935 11.38502 -1.850143 1.210330 1.644833
9.89928 0.41386 1.13819 -0.775485 0.652271 0.389810
7.44555 0.49550 6.23930 -0.209827 0.548319 0.437482
9.30739 2.81112 2.86462 1.213785 0.608668 -1.002962
6.85062 2.87995 4.53348 -1.660842 -0.529502 -0.362063
10.10167 0.78874 7.96660 -1.796719 -3.025865 -2.350526
7.48677 0.85945 13.19425 3.931841 -1.878905 -1.730378
9.38557 3.11654 9.77156 -1.444932 0.898782 -1.502836
6.91058 3.11976 11.41304 0.302480 1.602235 -0.344296
9.66772 5.20562 1.16295 -3.753137 0.763395 -0.372741
7.12794 5.50791 6.34570 2.000912 -2.166701 -1.977727
9.01298 7.71537 2.80291 0.174579 0.270692 2.549636
6.45479 7.79791 4.48355 -0.779249 -0.470114 0.981348
9.72948 5.52737 8.02214 0.771701 0.433345 -0.127610
7.30072 5.62734 13.18411 2.539999 -2.081212 0.557120
9.30785 7.93579 9.62096 -1.283514 0.853684 0.544873
6.82834 7.95495 11.48183 -0.263656 2.196634 -0.390909
4.43205 4.41908 2.46163 -0.993607 -0.139855 1.746913
2.43569 2.11477 5.77696 -0.670235 -0.058468 -0.932229
4.43246 2.03883 1.48629 -0.246839 -0.878468 -0.167096
1.50859 4.36094 5.21270 0.002100 1.284831 -1.291083
2.49290 2.67490 3.13028 -3.109549 0.632349 1.312635
1.03668 0.14095 0.63305 1.093661 -0.390328 -0.597977
3.25763 4.66875 0.13535 2.617688 -0.619794 0.403369
4.37396 4.59939 9.26434 0.600282 0.113731 0.851297
2.42409 2.26896 12.46593 -0.209581 4.236744 -1.808912
4.61315 2.22790 8.36387 -0.141310 -0.663912 -0.001236
1.87561 4.65229 11.93571 0.016279 2.771499 0.750099
2.59121 3.15109 9.94498 -0.808365 -1.463753 0.976413
1.17703 0.43804 7.31800 -1.168086 0.060075 1.561312
3.49529 4.93424 6.74727 1.098362 0.404840 0.975329
3.98022 9.26273 2.57504 -0.201371 2.104620 -1.800951
1.91827 6.86773 5.86946 0.872814 -0.578066 1.302143
3.91323 6.83457 1.51722 1.055219 -0.884169 -1.804109
1.58659 9.23175 5.02871 -0.011997 1.726617 0.356505
2.20678 7.22513 3.29173 1.384816 1.093451 -1.184451
0.75920 4.97071 0.65197 1.452028 -0.202957 -0.421614
3.94818 0.60450 13.58334 1.972968 -1.121890 0.493104
4.19097 9.48171 9.36625 0.060453 1.109478 0.042944
2.23283 7.26687 12.71433 0.931141 -1.012131 0.101705
4.24662 7.02453 8.25666 0.030517 1.180902 1.595023
1.66679 9.61827 11.89772 -0.126558 -2.339098 -1.833378
2.46004 7.72736 10.02676 -0.247507 -0.149763 0.358829
0.92598 5.20463 7.53940 -1.762904 -0.173114 1.842955
3.30855 9.84616 6.79926 1.529539 0.758371 2.372854
9.55297 4.39886 2.51111 0.171069 -0.796078 1.524446
7.59734 2.05455 5.74018 -0.656069 -0.767243 -0.186715
9.83601 2.05167 1.47820 -0.941162 -1.236611 0.331147
6.86739 4.37650 5.10435 0.308676 2.900597 1.049774
7.72353 2.74580 3.14111 -0.957544 -0.671076 0.240491
6.16745 0.29181 0.80001 -0.747714 -0.318811 0.552966
8.46435 4.62512 0.11523 0.736609 0.734649 0.576285
9.64470 4.73137 9.48013 0.346142 0.128701 -0.980051
7.76419 2.31314 12.52324 -0.725722 -0.771617 0.679851
9.84733 2.26847 8.41044 -0.563627 2.294124 0.924583
6.88310 4.63242 11.99090 -0.450088 0.580155 -0.066434
7.74259 3.16209 10.02808 0.685040 -1.030070 -0.674973
5.85334 10.00767 7.42001 -1.255292 1.092883 1.178635
8.60575 4.98949 6.98308 -0.510239 0.879393 -0.430582
9.37155 9.31547 2.58797 -0.591075 -0.218047 -0.744128
7.05584 7.02152 5.78609 0.769538 -1.362764 0.884816
9.38718 6.77965 1.57393 0.053692 -0.631422 -1.654452
6.41400 9.28163 5.07261 0.734388 1.806685 -0.291457
7.41900 7.58799 3.25156 0.824692 0.005327 -2.046886
5.94603 5.09295 0.77314 -2.637212 0.671973 0.362318
8.25683 9.59518 0.12965 -0.676863 0.818887 0.373009
9.46385 9.58484 9.29531 0.512940 -1.480406 1.058097
7.51934 7.08105 12.63922 0.310581 1.987374 -0.508716
9.54615 7.20683 8.15282 0.007039 -1.469301 1.142086
6.60870 9.51870 12.02834 0.666854 0.584222 0.835585
7.67820 7.89061 10.11234 1.295122 -0.186041 -0.679440
6.11782 5.26067 7.52488 -2.087189 0.051456 0.887765
8.46991 9.96561 6.84512 1.514911 0.131728 1.270247
4.98594 2.40088 4.37545 1.966823 1.426558 1.018960
5.23421 2.59153 11.13113 -0.375414 -2.401129 -0.259607
4.73147 7.21739 4.30608 1.951594 0.116118 -2.352414
5.14323 7.47587 11.18768 -2.326441 -0.482987 -1.398874
10.27626 2.41652 4.37387 -2.821832 -1.008001 -0.082310
10.29416 2.56988 11.19438 0.422406 -2.409345 0.931597
9.97427 7.22838 4.30156 0.692683 2.860923 -0.735457
10.27751 7.24542 11.11119 0.440714 -1.296900 -0.396170
10.01622 1.36305 4.64506 0.608266 0.337226 -0.315423
4.76648 2.93812 5.38502 -0.487538 -0.337842 -1.690721
10.44905 1.39507 11.17605 -0.147155 1.956410 -0.406930
4.50057 2.74836 11.89634 -0.133618 0.198343 1.315270
10.08141 6.24340 4.55271 -0.328394 -3.174952 0.228478
4.31346 7.57360 5.17953 -1.340835 0.935626 2.095691
0.40338 6.10439 10.98144 -1.311964 2.197876 -0.048751
4.47111 7.56421 12.05734 0.256784 0.238253 0.057590
4.98835 1.37041 4.72297 -0.454821 -0.626966 -0.559036
9.57935 2.97007 5.06239 0.978737 -0.039824 0.098638
5.27801 1.46580 10.98955 -0.033121 0.602435 0.307544
9.66979 2.64448 12.12512 0.801505 0.641009 -0.524704
4.78255 6.15635 4.36072 -0.153945 -1.312804 -0.026172
9.59168 7.70608 5.18428 -0.875120 0.454727 0.743206
5.16109 6.42597 10.96591 0.110973 -1.438595 0.089073
9.53775 7.08616 12.00157 1.502513 0.718535 -1.314972
-----------------------------------------------------------------------------------
total drift: 0.053235 0.038257 -0.011443
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.4641829797 eV
energy without entropy= -810.4884211046 energy(sigma->0) = -810.47226235
d Force = 0.4906962E+00[-0.156E+02, 0.166E+02] d Energy = 0.3597778E+00 0.131E+00
d Force = 0.6588007E+02[ 0.538E+02, 0.780E+02] d Ewald = 0.4091234E+02 0.250E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 21390 0
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 31 -------------------------------------------
RANDOM_SEED = 599167370 22080 0
--------------------------------------- Ionic step 32 -------------------------------------------
RANDOM_SEED = 599167370 22770 0
--------------------------------------- Ionic step 33 -------------------------------------------
RANDOM_SEED = 599167370 23460 0
--------------------------------------- Ionic step 34 -------------------------------------------
RANDOM_SEED = 599167370 24150 0
--------------------------------------- Ionic step 35 -------------------------------------------
RANDOM_SEED = 599167370 24840 0
--------------------------------------- Ionic step 36 -------------------------------------------
RANDOM_SEED = 599167370 25530 0
--------------------------------------- Ionic step 37 -------------------------------------------
RANDOM_SEED = 599167370 26220 0
--------------------------------------- Ionic step 38 -------------------------------------------
RANDOM_SEED = 599167370 26910 0
--------------------------------------- Ionic step 39 -------------------------------------------
RANDOM_SEED = 599167370 27600 0
--------------------------------------- Ionic step 40 -------------------------------------------
--------------------------------------------
Iteration 40( 1) number of electron 511.9999669 magnetization
--------------------------------------------
Iteration 40( 2) number of electron 511.9999669 magnetization
--------------------------------------------
Iteration 40( 3) number of electron 511.9999669 magnetization
--------------------------------------------
Iteration 40( 4) number of electron 512.0000052 magnetization
--------------------------------------------
Iteration 40( 5) number of electron 512.0000052 magnetization
--------------------------------------------
Iteration 40( 6) number of electron 512.0000053 magnetization
--------------------------------------------
Iteration 40( 7) number of electron 512.0000054 magnetization
--------------------------------------------
Iteration 40( 8) number of electron 512.0000053 magnetization
--------------------------------------------
Iteration 40( 9) number of electron 512.0000053 magnetization
--------------------------------------------
Iteration 40( 10) number of electron 512.0000053 magnetization
--------------------------------------------
Iteration 40( 11) number of electron 512.0000053 magnetization
--------------------------------------------
Iteration 40( 12) number of electron 512.0000053 magnetization
--------------------------------------------
Iteration 40( 13) number of electron 512.0000053 magnetization
--------------------------------------------
Iteration 40( 14) number of electron 512.0000053 magnetization
--------------------------------------------
Iteration 40( 15) number of electron 512.0000053 magnetization
--------------------------------------------
Iteration 40( 16) number of electron 512.0000053 magnetization
--------------------------------------------
Iteration 40( 17) number of electron 512.0000053 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -15.4366628 -20.7317766 -9.2548368 -3.4562297 -17.4015397 -4.4443339
in kB -18.0067585 -24.1834714 -10.7957020 -4.0316676 -20.2987736 -5.1842842
external PRESSURE = -17.6619773 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 5.86 kB
total pressure = -11.80 kB
Total+kin. -11.753 -18.148 -5.494 -3.729 -20.580 -3.986
energy-cutoff : 400.00
volume of cell : 1373.50
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71371 0.49115 1.10525 -1.468265 -0.592924 -0.042319
2.40573 0.60104 6.20926 -3.261659 -1.591937 1.337883
4.06341 2.85290 2.84962 -0.660754 1.680362 -0.715085
1.62687 2.86376 4.48249 -0.225007 1.566952 1.283279
4.85070 0.61909 7.93146 1.615362 -1.429431 2.919671
2.46479 0.87969 13.07014 1.106581 -1.041574 -1.131488
4.22735 3.05684 9.64976 -0.840474 0.306019 1.073487
1.71709 3.18675 11.23186 1.046390 0.840389 3.480511
4.45505 5.27035 1.12813 -3.728670 0.170783 2.388750
1.95736 5.36972 6.35900 1.176232 -0.605849 0.539387
3.62780 7.68807 2.70079 1.018488 -0.541193 -0.129465
1.28509 7.68073 4.60074 0.628079 1.076409 -0.270149
4.60310 5.49752 7.97249 -3.265714 1.253037 -0.942876
2.20112 5.68520 13.12345 0.229918 -0.376464 0.832067
3.97412 7.87061 9.63926 0.034114 -0.761009 0.574390
1.58401 7.94245 11.41731 -1.050940 0.749415 -0.993604
9.86191 0.46755 1.12363 1.525531 -0.132207 -1.001807
7.46150 0.55683 6.29715 -0.065060 0.653866 -1.228053
9.28030 2.76375 2.78440 0.807769 -0.982044 2.697326
6.79133 2.90020 4.47015 0.384652 0.215401 0.470170
9.98759 0.78279 7.90069 3.428641 1.183598 1.319924
7.52658 0.78985 13.09595 1.064424 -0.287583 0.704907
9.37839 3.16058 9.74860 -0.655247 1.501025 1.631886
6.90311 3.16279 11.44344 -0.829667 0.197142 -1.080627
9.59800 5.14963 1.21459 1.318356 0.924333 0.144189
7.11757 5.46777 6.24153 2.171915 -0.406628 1.555969
9.02454 7.72741 2.81963 -0.596554 1.073381 -0.317791
6.47518 7.75633 4.52871 -0.361846 1.871417 -1.412648
9.73247 5.59766 7.97047 1.126269 0.790143 -0.179433
7.35828 5.64312 13.20555 1.138807 0.678479 -0.905119
9.28313 7.99340 9.64462 0.083668 1.101752 -1.136517
6.84342 7.86364 11.44965 -1.229900 1.335037 1.271938
4.27660 4.51910 2.62487 0.207640 -1.171562 -1.326554
2.38220 2.14378 5.76703 0.535799 -0.051011 -0.649106
4.50641 2.05414 1.49533 -0.213203 0.273034 0.005470
1.53498 4.44815 5.05683 0.717668 0.167154 0.304170
2.43120 2.66854 3.08400 0.596716 -0.089656 0.098241
1.06743 0.22342 0.70040 0.313689 -0.480208 -1.516581
3.35751 4.79258 0.03949 0.366418 -0.961741 0.194237
4.41306 4.70652 9.35001 0.119521 -2.378775 0.990749
2.57184 2.39524 12.44092 -0.528662 -1.455413 0.734183
4.58165 2.09726 8.39046 -0.260824 2.533102 0.323522
1.92622 4.68576 11.91976 -0.860985 -0.637977 -1.898840
2.56505 2.90462 9.93345 1.381423 0.151709 -1.840404
1.11255 0.44763 7.33327 1.242213 0.612236 -0.589076
3.56595 4.97005 6.77946 -1.042775 0.309149 0.113951
3.88446 9.28690 2.37973 -0.529381 -0.842754 1.368823
1.89174 6.93690 5.91727 0.429431 -0.432195 -0.270424
4.10499 6.82325 1.35782 -0.710041 1.637972 1.161333
1.50525 9.29081 5.03660 0.550891 -0.149342 -0.528234
2.06160 7.30285 3.13390 0.233051 0.945801 0.919797
0.69903 5.07750 0.61739 0.220182 -0.581607 -0.320627
3.58144 10.22774 13.58469 -1.257862 0.857266 -0.499855
4.12799 9.41846 9.29037 0.631655 1.565089 -0.519277
2.27886 7.19722 12.62535 0.736086 0.128126 1.121891
4.14349 7.05475 8.25442 0.940473 -0.995214 -0.626016
1.68029 9.54339 11.78300 -0.231856 1.273945 1.558037
2.40963 7.63555 10.06156 0.545047 0.090695 -0.274547
0.99609 5.27934 7.71057 -0.674454 -0.210454 -1.347153
3.39339 9.91935 6.85334 -2.057234 -0.631732 -2.541469
9.84324 4.22855 2.56365 -1.129222 3.261920 -1.360403
7.52396 2.09045 5.68312 -0.254378 -0.454364 0.739954
9.86632 2.02849 1.48625 -0.972024 0.134155 -0.458552
6.96336 4.51276 4.96852 -0.805393 -1.168015 -1.064966
7.68311 2.61463 3.11199 -0.499964 0.416148 -0.410352
6.25194 0.27165 0.78209 0.360687 -0.082106 -0.240188
8.43361 4.66250 0.18480 0.985234 -1.275387 0.834483
9.65104 4.79653 9.38677 -0.793181 -1.314448 0.860872
7.72749 2.29461 12.53628 -0.851314 0.386210 -0.380437
9.91234 2.45178 8.44280 -0.069134 -3.559206 -2.397488
6.79392 4.70892 12.01381 0.579491 -0.333042 -0.385300
7.73145 3.02144 10.03055 0.963888 0.311705 -0.129659
6.39402 0.46074 7.50123 0.333890 -0.114408 -0.035943
8.64099 5.11028 6.86220 -0.458098 0.093373 -0.202659
9.36263 9.36236 2.50000 -0.819221 -2.333535 0.887979
7.09652 7.02986 5.84792 0.021496 -0.022286 -0.406369
9.35495 6.73730 1.55297 -0.348418 0.200534 0.496143
6.51610 9.40401 5.04334 0.157150 -1.771783 -0.524733
7.41632 7.57019 3.15531 -0.613968 0.241332 0.775624
5.92268 5.20906 0.69119 1.619782 -0.869796 0.354702
8.69609 0.13140 0.07975 0.580317 -1.439414 -0.289661
9.41239 9.58514 9.24545 0.346247 0.346071 0.753640
7.69234 7.17183 12.74157 -1.310803 0.357309 -1.890594
9.47271 7.23332 8.20657 0.071108 -1.521406 0.001099
6.48757 9.40014 12.10824 1.159142 0.025181 -0.393004
7.74554 7.95906 10.15192 -0.416863 -0.386352 -0.529710
6.07840 5.34379 7.48094 1.808217 -0.674609 -0.882795
8.50105 9.94907 6.86608 -1.926304 0.128440 -1.225712
4.99250 2.44240 4.33417 0.488180 -2.177630 0.815966
5.17920 2.50377 11.18477 0.080778 2.243636 0.994171
4.70891 7.24382 4.17122 -0.006108 0.209782 0.621704
5.11333 7.35091 11.03845 0.084648 0.546136 -0.198657
10.26745 2.46392 4.33975 -2.451704 -2.746545 2.084610
10.40072 2.57809 11.27591 0.447621 -1.121644 -3.578456
9.88845 7.29443 4.33006 -0.849222 1.115990 1.974697
10.28384 7.28840 10.95764 -0.825567 -0.012779 1.755104
10.14399 1.35390 4.78883 0.282796 2.058293 -1.168480
4.58526 3.13118 5.05611 -0.533324 0.467091 0.806666
0.29123 1.39123 11.32692 -0.655421 1.082461 -0.433763
4.68008 2.98950 12.11228 0.350778 -0.761580 -1.239173
9.80511 6.21506 4.35976 0.077458 -0.702789 0.279706
4.23907 7.92374 4.93761 -0.057398 -0.847453 0.102037
10.29596 6.20397 10.73326 0.649167 0.316797 -0.152452
4.63787 7.94047 11.80995 -0.531231 0.411679 0.850318
4.69572 1.35286 4.73272 1.036765 2.130873 -0.937804
9.77117 3.08766 5.19166 0.705139 -0.750791 -1.316569
5.31898 1.45091 11.40120 -0.592444 -0.635601 -0.406127
10.01006 2.74234 12.21661 -1.025729 0.801167 2.086848
4.53762 6.13916 4.40077 0.110686 1.294278 0.012180
9.25046 7.72556 5.24901 1.485995 -0.814395 -1.739056
4.86239 6.35290 11.32752 -0.101344 -1.092125 -0.000886
9.55058 7.25886 11.83638 1.093661 0.519679 -0.600262
-----------------------------------------------------------------------------------
total drift: 0.048617 0.012483 -0.006711
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.0298314502 eV
energy without entropy= -811.1411224035 energy(sigma->0) = -811.06692843
d Force = 0.6580376E+00[-0.154E+02, 0.167E+02] d Energy = 0.5656485E+00 0.924E-01
d Force = 0.1199779E+03[ 0.112E+03, 0.128E+03] d Ewald = 0.1051971E+03 0.148E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 28290 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 41 -------------------------------------------
RANDOM_SEED = 599167370 28980 0
--------------------------------------- Ionic step 42 -------------------------------------------
RANDOM_SEED = 599167370 29670 0
--------------------------------------- Ionic step 43 -------------------------------------------
RANDOM_SEED = 599167370 30360 0
--------------------------------------- Ionic step 44 -------------------------------------------
RANDOM_SEED = 599167370 31050 0
--------------------------------------- Ionic step 45 -------------------------------------------
RANDOM_SEED = 599167370 31740 0
--------------------------------------- Ionic step 46 -------------------------------------------
RANDOM_SEED = 599167370 32430 0
--------------------------------------- Ionic step 47 -------------------------------------------
RANDOM_SEED = 599167370 33120 0
--------------------------------------- Ionic step 48 -------------------------------------------
RANDOM_SEED = 599167370 33810 0
--------------------------------------- Ionic step 49 -------------------------------------------
RANDOM_SEED = 599167370 34500 0
--------------------------------------- Ionic step 50 -------------------------------------------
--------------------------------------------
Iteration 50( 1) number of electron 512.0000053 magnetization
--------------------------------------------
Iteration 50( 2) number of electron 512.0000053 magnetization
--------------------------------------------
Iteration 50( 3) number of electron 512.0000053 magnetization
--------------------------------------------
Iteration 50( 4) number of electron 511.9999949 magnetization
--------------------------------------------
Iteration 50( 5) number of electron 511.9999949 magnetization
--------------------------------------------
Iteration 50( 6) number of electron 511.9999950 magnetization
--------------------------------------------
Iteration 50( 7) number of electron 511.9999951 magnetization
--------------------------------------------
Iteration 50( 8) number of electron 511.9999950 magnetization
--------------------------------------------
Iteration 50( 9) number of electron 511.9999950 magnetization
--------------------------------------------
Iteration 50( 10) number of electron 511.9999950 magnetization
--------------------------------------------
Iteration 50( 11) number of electron 511.9999950 magnetization
--------------------------------------------
Iteration 50( 12) number of electron 511.9999950 magnetization
--------------------------------------------
Iteration 50( 13) number of electron 511.9999950 magnetization
--------------------------------------------
Iteration 50( 14) number of electron 511.9999950 magnetization
--------------------------------------------
Iteration 50( 15) number of electron 511.9999950 magnetization
--------------------------------------------
Iteration 50( 16) number of electron 511.9999950 magnetization
--------------------------------------------
Iteration 50( 17) number of electron 511.9999950 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -23.6822124 -3.5205383 -7.6102330 -0.7100929 -16.3272659 4.1735291
in kB -27.5843941 -4.1006269 -8.8641915 -0.8270968 -19.0175534 4.8612127
external PRESSURE = -13.5164042 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.23 kB
total pressure = -6.28 kB
Total+kin. -19.693 2.854 -2.010 -2.267 -17.711 4.341
energy-cutoff : 400.00
volume of cell : 1375.53
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65882 0.48807 1.07305 1.496508 -0.258045 -0.283914
2.26027 0.59106 6.22176 1.665314 -1.203990 -0.143284
4.04251 2.88551 2.88101 1.006283 -1.164617 -1.891471
1.50797 2.84496 4.55372 1.330467 0.764247 -0.960515
4.88727 0.59679 7.98842 0.397019 0.956969 -0.561350
2.52368 0.87532 12.97739 0.532450 0.501104 1.753757
4.16855 3.08774 9.64583 -0.391967 -2.169268 -1.199700
1.83081 3.18811 11.25523 -2.490559 -0.482028 1.000816
4.38935 5.31363 1.25858 1.251830 0.701396 -3.271260
1.99164 5.36129 6.27002 -0.029267 2.025071 0.872108
3.69276 7.66476 2.73442 0.822565 1.699493 -1.222850
1.30413 7.67738 4.52454 -0.059891 1.642006 1.178589
4.51414 5.53158 7.93053 2.769786 -0.824858 -1.145518
2.21640 5.69701 13.10205 0.815422 -1.710127 -0.354555
3.96834 7.83592 9.65473 2.828736 0.452569 0.088516
1.48496 8.01137 11.42287 0.558580 0.160675 0.294662
9.97152 0.50270 1.11677 -0.258824 -0.651683 -1.859894
7.39066 0.59517 6.27215 1.234776 -1.749009 0.955034
9.25646 2.81545 2.85217 0.255065 1.183933 -1.813359
6.82322 2.92037 4.48908 1.436726 0.156851 -1.249380
9.96657 0.79712 7.86323 0.949219 1.088002 1.230569
7.60799 0.80674 13.12123 0.343836 -0.739612 -1.759123
9.38455 3.18079 9.67410 0.033728 -0.081511 0.514992
6.80435 3.20617 11.30527 1.695967 0.451770 0.227941
9.67465 5.20578 1.18604 -1.899971 0.955802 -0.003576
7.27387 5.43714 6.22414 -0.723046 -0.240692 -1.576072
8.95577 7.72034 2.82889 -1.215980 0.219167 0.292047
6.41469 7.83424 4.49759 1.230193 -2.260593 -0.094591
9.78742 5.64885 7.88665 2.395960 -0.029962 4.268527
7.39560 5.65322 13.14543 0.851253 0.515389 2.120623
9.25193 8.08692 9.59981 -1.755159 0.390176 1.916071
6.73813 7.85471 11.44908 1.008429 2.353424 -0.537618
4.24818 4.46291 2.61065 -0.009959 1.491417 -0.341838
2.37513 2.11519 5.72919 -0.265888 0.725061 -0.458343
4.45719 2.07999 1.44987 -0.386213 -0.215962 0.967736
1.57485 4.46304 5.00963 -0.411321 -0.984346 -0.291660
2.47777 2.72718 3.15256 -2.491079 -0.480266 1.588458
1.10040 0.26178 0.59951 0.269839 -0.458758 -0.284187
3.39618 4.75511 0.00046 -0.085011 0.171322 1.135368
4.39368 4.60975 9.28830 0.000809 2.538468 -1.365180
2.61565 2.38212 12.39877 0.283760 -0.600316 1.553384
4.64551 2.18176 8.35289 -0.111133 -0.202988 0.182306
1.85580 4.74787 11.77810 0.369448 0.319166 -0.026899
2.58462 2.71502 9.92596 0.746531 0.992710 -1.681070
1.06587 0.57667 7.28805 0.027658 -0.518253 0.756088
3.53734 5.13634 6.71455 -0.271810 -1.391382 -0.075119
3.81574 9.22835 2.28286 0.049702 0.537508 1.489106
1.99737 6.94784 5.83523 -0.188188 -0.136510 -1.134771
4.08426 6.94704 1.31598 -0.170193 -1.871722 0.973919
1.45551 9.32638 4.98051 0.010185 -0.908639 -0.368249
2.15367 7.42620 3.13086 -1.726198 -0.395325 0.776259
0.70686 4.97144 0.56686 0.596486 -0.155773 0.235996
3.59928 10.24012 13.49084 -0.929368 0.539358 -0.619945
4.21186 9.40549 9.30605 0.002823 0.707726 -0.212785
2.21650 7.22197 12.67262 -0.081738 1.237751 -0.512750
4.17579 7.07165 8.22135 0.290040 0.065611 0.516657
1.62163 9.60013 11.83591 -0.552790 -1.108630 -1.121684
2.48492 7.74285 10.11879 -3.192247 -0.260572 0.999630
0.99427 5.45338 7.58167 -0.135698 -1.086101 -0.454200
3.40887 10.03616 6.70769 -0.604694 -0.481513 0.817227
9.73650 4.43965 2.61833 -0.655665 -1.648341 0.162612
7.50751 2.07766 5.72167 -0.486969 1.183317 -0.595337
9.86016 2.06715 1.48942 -0.941975 0.702075 1.345059
6.90990 4.47377 4.87279 1.364220 1.902127 1.949907
7.62921 2.67994 3.03624 0.297502 -0.067793 0.645004
6.27949 0.22419 0.72683 -2.273983 0.593250 1.786504
8.52405 4.58418 0.16269 -0.692271 0.319610 -0.240728
9.56369 4.76193 9.29768 0.666748 0.725645 -1.095494
7.57068 2.30696 12.43535 -0.366221 -0.550548 0.283540
9.76265 2.39281 8.28752 -0.086385 -1.290048 -0.534797
6.80377 4.82300 11.89861 0.106545 -2.203499 -0.795889
7.78111 3.05873 9.99577 -0.519794 0.131586 -0.087624
6.53194 0.45197 7.64599 -2.093700 -0.077769 -0.856407
8.81193 5.24768 6.78037 -3.002877 -1.614726 -3.246109
9.25794 9.27869 2.41039 0.274324 0.019310 0.256027
7.05685 6.95075 5.76597 0.221221 1.376418 -1.213144
9.20428 6.75726 1.58268 1.119180 -1.416343 -1.573047
6.60699 9.32994 5.02231 -0.430061 1.866288 0.698460
7.35650 7.54108 3.19499 -0.084164 0.584487 -0.129645
5.99332 5.26009 0.76796 -1.054146 -0.816958 -0.097887
8.82719 0.11705 -0.02582 0.348258 -0.280815 0.308837
9.40620 9.65490 9.24846 1.333343 0.794182 -0.649222
7.66220 7.16969 12.59597 0.075040 -1.569850 0.245772
9.42386 7.15052 8.34197 0.175537 -0.000255 -1.761268
6.53229 9.28419 12.17718 0.512832 3.014288 0.867280
7.73871 8.18550 10.19750 -1.125948 -1.128076 -0.452836
6.11685 5.35111 7.30997 -2.609718 -0.969119 2.404564
8.42953 9.95645 6.85543 -0.648732 -0.199846 -1.305263
5.12957 2.57658 4.27395 -2.356918 -2.519647 1.409240
5.12259 2.63838 11.05759 0.116765 -0.100625 1.679087
4.70171 7.31635 4.19011 -0.328376 0.104289 1.000693
5.07774 7.25917 11.07454 0.909231 -0.915788 -3.314386
10.11788 2.38116 4.35164 0.057531 -0.742836 3.268724
10.43883 2.60488 11.12020 1.537029 0.108943 -3.578910
9.88326 7.26481 4.31119 0.556068 1.436668 1.492887
10.21147 7.36642 10.94605 1.133068 0.027850 1.667766
9.94057 1.32829 4.87904 0.477751 1.926134 -1.452455
4.58609 3.19130 5.00930 0.181916 0.183994 0.370891
10.43271 1.51130 11.21034 0.033830 0.124406 -0.063607
4.70829 3.11702 11.99632 -0.155734 -0.771119 -0.645556
9.98245 6.19095 4.42412 -0.439503 -0.563015 -0.029040
4.18660 7.96800 4.94574 -0.048528 -0.583657 -0.034925
0.29564 6.31617 10.75675 -0.133469 -0.538797 -0.470350
4.41076 7.50468 11.81178 -1.447454 0.420971 2.711491
4.94463 1.53617 4.71448 0.037423 0.819267 -0.722928
9.64244 3.11795 5.13046 0.716935 -0.993346 -0.987986
5.00170 1.52298 11.04957 0.366230 0.604844 0.563059
10.11296 3.05623 11.96623 -1.676178 1.254488 3.056492
4.52915 6.24874 4.46708 0.241875 0.570939 0.082155
9.28804 7.70688 5.21941 1.226850 -0.733342 -1.274527
5.15765 6.17481 10.96196 -0.349703 -0.235852 0.179243
9.59117 7.05204 11.85809 0.761555 0.989714 -1.049220
-----------------------------------------------------------------------------------
total drift: -0.040467 -0.025830 0.006380
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.5596457806 eV
energy without entropy= -811.5853136369 energy(sigma->0) = -811.56820173
d Force = 0.6516347E+00[-0.111E+02, 0.124E+02] d Energy = 0.5298143E+00 0.122E+00
d Force =-0.4532081E+02[-0.485E+02,-0.421E+02] d Ewald =-0.5486192E+02 0.954E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 35190 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 51 -------------------------------------------
RANDOM_SEED = 599167370 35880 0
--------------------------------------- Ionic step 52 -------------------------------------------
RANDOM_SEED = 599167370 36570 0
--------------------------------------- Ionic step 53 -------------------------------------------
RANDOM_SEED = 599167370 37260 0
--------------------------------------- Ionic step 54 -------------------------------------------
RANDOM_SEED = 599167370 37950 0
--------------------------------------- Ionic step 55 -------------------------------------------
RANDOM_SEED = 599167370 38640 0
--------------------------------------- Ionic step 56 -------------------------------------------
RANDOM_SEED = 599167370 39330 0
--------------------------------------- Ionic step 57 -------------------------------------------
RANDOM_SEED = 599167370 40020 0
--------------------------------------- Ionic step 58 -------------------------------------------
RANDOM_SEED = 599167370 40710 0
--------------------------------------- Ionic step 59 -------------------------------------------
RANDOM_SEED = 599167370 41400 0
--------------------------------------- Ionic step 60 -------------------------------------------
--------------------------------------------
Iteration 60( 1) number of electron 511.9999950 magnetization
--------------------------------------------
Iteration 60( 2) number of electron 511.9999950 magnetization
--------------------------------------------
Iteration 60( 3) number of electron 511.9999950 magnetization
--------------------------------------------
Iteration 60( 4) number of electron 511.9999901 magnetization
--------------------------------------------
Iteration 60( 5) number of electron 511.9999901 magnetization
--------------------------------------------
Iteration 60( 6) number of electron 511.9999902 magnetization
--------------------------------------------
Iteration 60( 7) number of electron 511.9999902 magnetization
--------------------------------------------
Iteration 60( 8) number of electron 511.9999902 magnetization
--------------------------------------------
Iteration 60( 9) number of electron 511.9999901 magnetization
--------------------------------------------
Iteration 60( 10) number of electron 511.9999902 magnetization
--------------------------------------------
Iteration 60( 11) number of electron 511.9999902 magnetization
--------------------------------------------
Iteration 60( 12) number of electron 511.9999902 magnetization
--------------------------------------------
Iteration 60( 13) number of electron 511.9999902 magnetization
--------------------------------------------
Iteration 60( 14) number of electron 511.9999902 magnetization
--------------------------------------------
Iteration 60( 15) number of electron 511.9999902 magnetization
--------------------------------------------
Iteration 60( 16) number of electron 511.9999902 magnetization
--------------------------------------------
Iteration 60( 17) number of electron 511.9999902 magnetization
--------------------------------------------
Iteration 60( 18) number of electron 511.9999902 magnetization
--------------------------------------------
Iteration 60( 19) number of electron 511.9999902 magnetization
--------------------------------------------
Iteration 60( 20) number of electron 511.9999902 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -20.3799487 2.2012150 -10.1278364 -5.3341458 -13.8843104 -8.7105436
in kB -23.7559514 2.5658532 -11.8055444 -6.2177639 -16.1842902 -10.1534726
external PRESSURE = -10.9985475 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.07 kB
total pressure = -4.93 kB
Total+kin. -16.647 8.168 -6.308 -6.361 -15.599 -10.545
energy-cutoff : 400.00
volume of cell : 1374.49
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70917 0.55596 1.11290 -1.498738 0.477057 0.424227
2.27929 0.56214 6.22342 -0.667723 -0.202339 -1.263797
4.00691 2.87532 2.86163 -1.145460 1.154976 -0.074873
1.43741 2.85590 4.53274 1.730957 -0.027889 -0.466517
4.85949 0.69656 8.00482 -0.846705 -2.994824 -0.218045
2.47119 0.89883 13.00268 2.759902 -0.836922 -0.754446
4.11800 3.10037 9.49545 -0.147612 2.734273 4.010758
1.86999 3.17939 11.27711 -0.310373 0.895759 -0.998283
4.38481 5.35239 1.27300 1.480154 0.414588 0.313301
2.01964 5.40873 6.20010 1.955987 -0.079944 -0.817462
3.73306 7.77421 2.74835 -1.693344 0.555103 1.137088
1.36817 7.68936 4.47549 -0.752991 2.251236 -0.402952
4.58939 5.54155 7.82546 -1.946713 -0.257952 0.958159
2.26555 5.68483 13.04040 -1.070906 0.373720 0.585952
4.04455 7.87665 9.66657 -0.281940 0.493837 -0.962569
1.52234 7.99631 11.35393 1.169285 0.608816 0.943668
9.97561 0.57147 1.04820 -0.044832 -0.446325 0.076216
7.36922 0.60163 6.25978 0.334680 0.347005 -0.877769
9.21577 2.89097 2.74734 1.093052 0.913500 2.847831
6.89721 2.98116 4.44991 -3.385687 0.359142 -0.290210
9.98714 0.85268 7.84545 0.305277 -2.252930 -1.539040
7.66826 0.79799 13.16738 -2.433308 1.979602 0.401459
9.40962 3.19563 9.55763 -0.029972 -0.213979 -0.341733
6.85254 3.23392 11.26550 -0.271389 0.804512 0.730371
9.65415 5.28193 1.22352 -0.178015 -0.132382 -2.272099
7.25187 5.47816 6.05676 -1.090693 -0.353456 4.594943
8.89645 7.76872 2.80008 1.331455 0.476413 -0.163594
6.45341 7.79385 4.44628 -1.657573 1.055987 0.472121
9.82428 5.63322 7.85515 0.322793 1.162064 -3.260078
7.36614 5.61488 13.16395 -0.447154 1.270257 0.345536
9.16848 8.10852 9.59261 0.534528 -0.523083 0.399423
6.69676 7.99377 11.42431 -0.321765 -0.840036 0.148428
4.22400 4.50980 2.63316 -0.140062 -0.149475 0.154649
2.30718 2.10821 5.68654 0.336355 -0.972072 0.522491
4.47387 2.17134 1.44090 -0.261350 -0.742468 0.835077
1.49515 4.39755 5.04853 -0.206078 1.111193 -0.017135
2.33673 2.78201 3.17149 1.338602 -0.525744 -0.876713
1.09911 0.15351 0.53696 -2.160660 0.250519 2.305029
3.35516 4.85257 0.18697 -1.804929 -1.169950 -2.563052
4.25560 4.73014 9.22492 0.498203 -0.953183 -0.392086
2.69337 2.38842 12.43299 -1.608966 0.964186 -0.259672
4.62080 2.22461 8.33308 0.498621 -0.595607 -2.332790
1.88748 4.78899 11.62790 1.304803 0.922918 1.880354
2.52402 2.82399 9.79196 0.042003 0.250331 0.623967
1.12469 0.61689 7.37802 0.319865 -0.751950 -0.281712
3.53107 4.96152 6.71958 -1.144833 0.609725 -0.761141
3.81787 9.32668 2.34783 0.421108 1.296139 0.175231
2.01741 6.98742 5.74073 1.330424 -1.582527 0.752385
4.02229 6.92887 1.43149 0.860484 -0.566082 -0.419648
1.41159 9.30038 4.89873 0.431488 0.975749 1.402671
2.11414 7.52664 3.06338 0.498068 -0.351230 -0.346133
0.72209 4.82423 0.54257 -0.399130 0.613540 0.341131
4.03080 0.79779 13.51669 -0.120707 -1.352062 -0.155023
4.41350 9.47625 9.38461 -0.943861 0.403155 -1.037411
2.21585 7.31839 12.70827 0.115263 -1.619564 -0.302338
4.31498 7.08467 8.25099 -0.006919 0.493183 -0.187340
1.54915 9.57881 11.83399 0.093296 0.132111 -0.707790
2.44911 7.71488 10.04700 0.338616 0.442060 -0.319160
1.03028 5.45740 7.40584 -3.442750 -0.734665 2.902986
3.30280 9.91662 6.77947 1.045733 0.342619 1.590343
9.59702 4.48635 2.65082 -0.179251 0.444385 -0.909937
7.33500 2.19783 5.77959 0.818766 -1.293977 0.479992
9.89964 2.17135 1.52493 0.023068 -2.484828 -2.367075
6.88908 4.58467 4.84952 0.200021 -2.092754 -2.559326
7.64510 2.65503 3.04589 -0.259715 0.017787 -0.505225
6.24567 0.29076 0.83762 2.526159 -0.035066 -1.028713
8.51260 4.66376 0.14253 -0.448414 -0.238436 0.180089
9.56901 4.73131 9.09743 0.621272 -0.393607 1.320014
7.49243 2.28845 12.42473 0.635375 -1.107162 0.718239
9.62789 2.35451 8.12619 -0.494166 2.038137 1.811415
6.80135 4.80277 11.79822 1.141930 0.029268 1.939415
7.83023 3.17064 9.96699 -0.296377 -0.651778 -0.040675
6.39033 0.54899 7.55340 0.364660 -0.496345 -1.155853
8.72826 5.22218 6.63800 1.243809 -0.333207 0.830952
9.13827 9.34903 2.32440 0.479130 0.248146 -0.381780
7.07974 6.97911 5.69158 0.281602 2.069437 -0.419666
9.13034 6.81497 1.47913 1.148721 -0.313635 0.024237
6.59934 9.35489 4.93262 -0.031118 1.364949 1.045719
7.32092 7.56132 3.10626 -0.356432 0.052381 -0.113999
5.96887 5.26056 0.85483 0.716855 -0.926835 -1.809988
9.23495 0.69875 13.48383 0.736040 0.185165 0.822999
9.53479 9.65230 9.15158 -0.009108 -0.423881 0.663611
7.52780 7.12183 12.51514 0.384830 -1.124063 0.407344
9.44152 7.13607 8.27492 -0.540634 1.382163 0.527524
6.57336 9.33577 12.30520 -0.228501 0.991244 -0.731491
7.60455 8.23525 10.11549 0.937819 -0.246469 -1.081482
6.00736 5.27843 7.24916 3.626490 -0.450564 -1.477693
8.39021 9.98039 6.78182 0.867553 -0.002074 0.220704
5.06142 2.49987 4.28842 1.096567 -1.933109 0.451522
5.13630 2.72132 11.08640 0.012300 -2.076654 -1.463177
4.66072 7.28976 4.24256 1.339442 0.526197 1.223507
5.06492 7.22759 10.99711 2.351537 0.835112 -1.661643
10.11389 2.40248 4.28799 -0.838052 1.681397 1.361769
0.17819 2.60689 11.12273 -0.815209 -1.018394 -1.399340
10.01123 7.33401 4.26695 -2.173404 1.659071 -0.236983
10.31178 7.36751 10.93572 0.896275 0.859082 -5.400404
10.02126 1.30362 4.42218 -0.028276 0.593327 0.633403
4.57470 2.89278 5.19019 -0.019042 0.071091 0.116984
0.39103 1.53123 10.95450 -0.353879 -0.156240 0.208434
4.51576 2.67357 11.99814 0.572398 0.670974 -0.175658
9.96275 6.25880 4.25378 -0.165456 -0.813211 0.579672
4.17017 7.33627 5.28316 0.474861 0.261921 -1.581530
0.24500 6.19931 10.68969 -0.262919 0.303548 0.329140
4.54622 7.26597 11.86169 -2.111846 0.590209 3.292433
5.12768 1.35714 4.45054 -0.342916 1.279069 -0.255745
9.78968 3.19478 5.18826 -0.011150 -2.454724 -1.651432
5.50469 1.62149 11.07701 -1.077287 0.705319 -0.512432
9.91937 2.86076 11.85291 -0.347756 0.083835 0.923403
4.90779 6.24975 4.08475 -0.347650 -1.117864 -0.070048
9.54335 7.83975 5.20309 0.479572 -1.114849 -1.158745
5.21206 6.17352 10.91917 0.352519 -1.040839 -0.642414
9.85054 7.30357 11.80013 -2.620664 -0.516528 4.463842
-----------------------------------------------------------------------------------
total drift: -0.001787 -0.007246 -0.002905
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.8936806003 eV
energy without entropy= -810.9825923412 energy(sigma->0) = -810.92331785
d Force =-0.7700502E+00[-0.142E+02, 0.127E+02] d Energy =-0.6659652E+00-0.104E+00
d Force =-0.1556922E+00[ 0.616E+01,-0.647E+01] d Ewald = 0.4810270E+01-0.497E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 42090 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 61 -------------------------------------------
RANDOM_SEED = 599167370 42780 0
--------------------------------------- Ionic step 62 -------------------------------------------
RANDOM_SEED = 599167370 43470 0
--------------------------------------- Ionic step 63 -------------------------------------------
RANDOM_SEED = 599167370 44160 0
--------------------------------------- Ionic step 64 -------------------------------------------
RANDOM_SEED = 599167370 44850 0
--------------------------------------- Ionic step 65 -------------------------------------------
RANDOM_SEED = 599167370 45540 0
--------------------------------------- Ionic step 66 -------------------------------------------
RANDOM_SEED = 599167370 46230 0
--------------------------------------- Ionic step 67 -------------------------------------------
RANDOM_SEED = 599167370 46920 0
--------------------------------------- Ionic step 68 -------------------------------------------
RANDOM_SEED = 599167370 47610 0
--------------------------------------- Ionic step 69 -------------------------------------------
RANDOM_SEED = 599167370 48300 0
--------------------------------------- Ionic step 70 -------------------------------------------
--------------------------------------------
Iteration 70( 1) number of electron 511.9999902 magnetization
--------------------------------------------
Iteration 70( 2) number of electron 511.9999902 magnetization
--------------------------------------------
Iteration 70( 3) number of electron 511.9999902 magnetization
--------------------------------------------
Iteration 70( 4) number of electron 512.0000078 magnetization
--------------------------------------------
Iteration 70( 5) number of electron 512.0000077 magnetization
--------------------------------------------
Iteration 70( 6) number of electron 512.0000075 magnetization
--------------------------------------------
Iteration 70( 7) number of electron 512.0000076 magnetization
--------------------------------------------
Iteration 70( 8) number of electron 512.0000076 magnetization
--------------------------------------------
Iteration 70( 9) number of electron 512.0000076 magnetization
--------------------------------------------
Iteration 70( 10) number of electron 512.0000076 magnetization
--------------------------------------------
Iteration 70( 11) number of electron 512.0000076 magnetization
--------------------------------------------
Iteration 70( 12) number of electron 512.0000076 magnetization
--------------------------------------------
Iteration 70( 13) number of electron 512.0000076 magnetization
--------------------------------------------
Iteration 70( 14) number of electron 512.0000076 magnetization
--------------------------------------------
Iteration 70( 15) number of electron 512.0000076 magnetization
--------------------------------------------
Iteration 70( 16) number of electron 512.0000076 magnetization
--------------------------------------------
Iteration 70( 17) number of electron 512.0000076 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -16.0655791 5.3050452 -14.4684619 -8.0772711 -15.9539260 -1.1990416
in kB -18.7446383 6.1897024 -16.8811895 -9.4242184 -18.6143662 -1.3989910
external PRESSURE = -9.8120418 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.42 kB
total pressure = -3.39 kB
Total+kin. -12.389 12.849 -10.642 -9.646 -17.945 -2.412
energy-cutoff : 400.00
volume of cell : 1373.19
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67375 0.61388 1.21109 1.897970 1.575283 -0.455747
2.36082 0.55038 6.26048 -0.567711 1.818503 -1.401232
3.93452 3.01974 2.91679 1.690480 -1.583196 -1.367554
1.47391 2.93472 4.51422 0.025210 -0.983891 -1.079741
4.92286 0.71453 7.99977 0.082201 0.748980 -2.554547
2.51558 0.87079 13.02236 -1.292234 -0.054143 -0.279607
4.12641 3.21907 9.48898 0.282113 -0.939449 1.078003
1.82539 3.20263 11.25796 -1.796027 1.181158 0.046691
4.45406 5.44182 1.18857 -4.021016 -1.182445 0.953440
1.99238 5.44935 6.15860 1.174586 1.499632 1.857237
3.65197 7.91235 2.84896 -0.499358 -1.259269 -1.601398
1.31816 7.82769 4.53103 -0.200766 0.478777 0.483147
4.54597 5.53615 7.74372 0.113431 1.282748 -0.626180
2.17272 5.61755 13.12814 0.740075 2.055089 -2.395215
4.07348 8.05366 9.60926 0.926819 -4.412059 -0.552032
1.59875 7.98987 11.34319 -0.758145 -0.988535 1.055896
9.96546 0.58209 1.01342 -0.152080 -3.080389 0.791274
7.44657 0.72397 6.10777 0.530298 -4.155031 0.470987
9.21428 2.95881 2.73351 1.348866 0.135683 0.832701
6.82506 2.98282 4.36979 -0.786099 -0.321827 -0.199583
10.05787 0.77593 7.83754 -0.983004 1.283521 -0.485312
7.62382 0.93053 13.18744 0.101140 -1.030625 1.925277
9.33672 3.24231 9.49997 0.599193 1.521163 -1.155309
6.88039 3.30555 11.23519 -0.879433 -1.676414 2.324775
9.58829 5.41785 1.13033 -0.476470 -2.470353 0.096194
7.16326 5.49315 6.09084 0.652730 1.893289 0.452085
8.93409 7.85269 2.75674 -2.351613 0.061131 -0.251588
6.34499 7.84840 4.36460 1.881315 0.088306 -0.722484
9.79752 5.73139 7.74581 -0.962077 0.040969 2.880102
7.30724 5.66583 13.17322 1.605492 -0.557489 -0.100411
9.09241 8.11262 9.63683 1.490243 0.896745 -0.851230
6.71169 8.04057 11.45403 0.254197 1.970246 -0.627129
4.22859 4.56685 2.57574 0.304667 1.010030 0.227472
2.30198 2.06773 5.58365 1.154190 -0.577714 1.186860
4.48893 2.25044 1.47495 -0.562614 -0.798093 1.427068
1.50797 4.46439 5.04556 -0.615093 -0.264803 -1.631580
2.32514 2.79745 3.04379 -0.883547 0.185301 1.444873
0.67763 9.74275 0.61727 -0.088525 0.558671 -0.563870
3.26007 4.80814 0.16253 2.229513 0.160947 1.147711
4.30324 4.77252 9.11858 -0.085938 -0.532103 1.086069
2.55547 2.44603 12.50227 -1.094265 -1.166384 0.326146
4.46701 2.28781 8.20703 0.758180 -1.313865 -0.727612
2.12265 4.82011 11.65400 -0.915421 -0.815641 0.771749
2.56481 2.86815 9.87423 0.720162 0.218002 -0.875072
1.17651 0.60333 7.31767 -0.591340 -0.788631 1.065531
3.48831 4.94791 6.62990 -0.081366 0.655340 0.137902
3.77259 9.48585 2.48224 0.149883 0.190645 -0.331306
2.14720 7.03189 5.71945 -0.691073 -0.711809 -0.032686
4.07012 6.96919 1.51193 0.130004 1.222712 0.444865
1.46263 9.42863 4.90157 0.261155 -1.226821 -0.058977
2.08833 7.48845 3.14500 0.130685 0.479636 -0.651031
0.59479 4.80760 0.48588 0.140710 0.234101 0.213311
3.67369 0.30493 -0.04437 1.518467 -1.461054 0.418148
4.50697 9.51839 9.27152 -0.221397 2.333974 -0.232102
2.25036 7.26537 12.68593 -0.601494 -1.267399 0.069232
4.34684 7.11530 8.13735 -0.216995 0.884513 1.053769
1.58530 9.56721 11.74279 0.811009 1.704950 0.821820
2.56614 7.70260 10.07743 -0.413134 0.715666 -0.903440
0.94129 5.45076 7.40208 1.513648 -0.297563 -0.953163
3.29392 9.88123 6.88885 0.959604 -0.055856 0.502897
9.62096 4.56828 2.56334 -0.289260 -0.347821 -0.799073
7.44423 2.22192 5.72598 -0.039406 2.794398 -2.235056
9.84537 2.06665 1.51090 -0.560139 2.120881 -0.038110
6.94197 4.54137 4.82202 -0.038194 -0.180296 -0.776549
7.60877 2.74148 2.91807 -0.456896 0.156647 0.798233
6.36731 0.39814 0.95440 -2.038479 0.037757 -0.024001
8.43197 4.75917 0.19270 -0.837219 -0.670994 -0.550678
9.70184 4.77665 9.08675 -0.062903 0.688789 -0.678871
7.51985 2.32592 12.48693 -0.325095 2.531324 -2.083727
9.65940 2.35347 8.17127 -0.001457 -0.671346 0.407701
6.87440 4.79581 11.87496 -0.221808 -0.597800 0.440760
7.77672 3.27490 9.93086 0.044659 -0.444489 -1.015947
6.40595 0.54356 7.30545 -2.078365 0.067764 1.557014
8.68983 5.29873 6.69725 -1.415869 -0.413311 -1.452251
9.14212 9.40626 2.34921 0.656118 0.643886 -1.049690
7.05158 7.07870 5.58281 0.566089 -2.562507 1.991913
9.14495 6.90265 1.39533 0.818338 1.834226 0.880830
6.52198 9.37978 4.85927 0.391971 2.326395 0.587068
7.29375 7.52500 3.05003 0.709107 0.723182 -0.052230
5.94125 5.20134 0.78254 0.985203 -0.370869 -0.798880
8.41713 9.81054 -0.14644 -0.319426 0.480629 -0.081933
9.56552 9.63096 9.14578 0.072287 0.125480 -0.032634
7.48305 7.06985 12.46681 0.776426 1.499156 -0.048025
9.50033 7.23702 8.29522 -0.835247 0.266407 0.007940
6.53294 9.46401 12.29962 -0.101873 -1.400119 -1.613494
7.52977 8.35161 10.01076 -0.216230 -0.851730 1.112022
6.06384 5.17752 7.24929 -0.055094 0.217895 -0.133852
8.45530 10.11487 6.68486 0.363022 -0.826756 -0.305549
5.08442 2.31312 4.29008 0.740218 1.601839 -3.254892
5.23432 2.60306 10.84392 -2.155239 1.700558 2.163615
4.65341 7.33716 4.20594 -0.518232 -0.556818 0.355637
5.15607 7.36327 10.95513 -2.220628 -0.046080 0.024107
10.09463 2.47857 4.30055 -0.432098 1.369916 0.889721
10.37075 2.79413 10.86178 2.765087 -0.215888 0.381584
9.95085 7.46558 4.21995 0.096560 -0.649691 0.461962
10.23519 7.50109 10.94361 0.888211 -0.704454 -1.959847
10.18942 1.43592 4.56276 -0.055930 -0.797881 -0.474500
4.77541 2.47286 5.24709 -1.381719 0.609522 2.950377
10.52610 1.73588 10.55935 0.104082 -0.144851 1.020425
4.50590 2.50527 11.78895 1.755685 0.713070 -1.477237
10.13205 6.41191 4.01178 0.193988 -0.838152 -0.022348
4.19780 7.47102 5.19945 -0.042783 0.215514 -0.177324
0.00773 6.22969 10.64918 0.190601 0.793795 0.852045
4.46879 7.19242 11.83200 0.526003 0.124385 -0.517346
5.19942 1.26133 4.16392 -0.058760 -1.143470 -0.314358
9.50549 2.86575 5.21090 0.946983 0.004210 -1.093431
5.31077 1.57921 10.62086 0.614694 -1.745682 -0.440347
9.98152 2.94236 11.84235 -0.924998 -0.377792 0.947245
4.53297 6.26009 3.95556 0.474056 0.049926 0.401189
9.41902 7.39264 5.19168 -0.088277 0.574664 -0.455536
5.25453 6.39711 10.46954 0.499130 -0.725943 0.282118
9.81029 7.40540 11.89969 -0.795191 -0.095662 1.510458
-----------------------------------------------------------------------------------
total drift: 0.001705 0.004671 -0.007662
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.9546226705 eV
energy without entropy= -812.0732567173 energy(sigma->0) = -811.99416735
d Force = 0.1182484E+01[-0.115E+02, 0.139E+02] d Energy = 0.1060942E+01 0.122E+00
d Force =-0.1259789E+02[-0.162E+02,-0.904E+01] d Ewald =-0.8041950E+01-0.456E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 48990 0
maximum distance moved by ions : 0.99E-02
--------------------------------------- Ionic step 71 -------------------------------------------
RANDOM_SEED = 599167370 49680 0
--------------------------------------- Ionic step 72 -------------------------------------------
RANDOM_SEED = 599167370 50370 0
--------------------------------------- Ionic step 73 -------------------------------------------
RANDOM_SEED = 599167370 51060 0
--------------------------------------- Ionic step 74 -------------------------------------------
RANDOM_SEED = 599167370 51750 0
--------------------------------------- Ionic step 75 -------------------------------------------
RANDOM_SEED = 599167370 52440 0
--------------------------------------- Ionic step 76 -------------------------------------------
RANDOM_SEED = 599167370 53130 0
--------------------------------------- Ionic step 77 -------------------------------------------
RANDOM_SEED = 599167370 53820 0
--------------------------------------- Ionic step 78 -------------------------------------------
RANDOM_SEED = 599167370 54510 0
--------------------------------------- Ionic step 79 -------------------------------------------
RANDOM_SEED = 599167370 55200 0
--------------------------------------- Ionic step 80 -------------------------------------------
--------------------------------------------
Iteration 80( 1) number of electron 512.0000076 magnetization
--------------------------------------------
Iteration 80( 2) number of electron 512.0000076 magnetization
--------------------------------------------
Iteration 80( 3) number of electron 512.0000076 magnetization
--------------------------------------------
Iteration 80( 4) number of electron 512.0000023 magnetization
--------------------------------------------
Iteration 80( 5) number of electron 512.0000025 magnetization
--------------------------------------------
Iteration 80( 6) number of electron 512.0000024 magnetization
--------------------------------------------
Iteration 80( 7) number of electron 512.0000022 magnetization
--------------------------------------------
Iteration 80( 8) number of electron 512.0000023 magnetization
--------------------------------------------
Iteration 80( 9) number of electron 512.0000023 magnetization
--------------------------------------------
Iteration 80( 10) number of electron 512.0000023 magnetization
--------------------------------------------
Iteration 80( 11) number of electron 512.0000023 magnetization
--------------------------------------------
Iteration 80( 12) number of electron 512.0000023 magnetization
--------------------------------------------
Iteration 80( 13) number of electron 512.0000023 magnetization
--------------------------------------------
Iteration 80( 14) number of electron 512.0000023 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -25.9798241 1.7790816 -10.1541957 -1.5901578 -5.5211060 3.8845926
in kB -30.3244803 2.0766008 -11.8523015 -1.8560829 -6.4444113 4.5342206
external PRESSURE = -13.3667270 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.58 kB
total pressure = -6.79 kB
Total+kin. -23.572 8.950 -5.737 -2.334 -7.062 4.186
energy-cutoff : 400.00
volume of cell : 1372.63
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67611 0.64848 1.20804 0.143583 -2.689370 0.085151
2.38815 0.64654 6.25219 -0.137037 -0.767216 0.056277
3.93271 3.12405 2.81216 -0.285393 -1.025867 1.052731
1.37805 2.99379 4.44132 1.989532 -0.643200 2.336245
4.99589 0.72423 7.92472 -2.314030 0.939667 0.254884
2.47407 0.85735 13.06154 0.189513 0.365945 1.386012
4.14765 3.19826 9.49877 -1.074706 -0.754548 -0.003993
1.73441 3.25524 11.25357 0.331809 -2.266105 0.245925
4.29165 5.46909 1.19789 3.114804 -0.086316 2.144060
2.02980 5.55208 6.08942 -4.701179 -2.049149 0.665719
3.53498 7.92858 2.80848 1.160563 -2.011888 1.848297
1.30175 7.88165 4.52722 -0.956386 -1.905796 -1.262495
4.52892 5.58212 7.70641 1.666074 -0.775813 0.243068
2.21730 5.56022 13.06464 -1.854752 0.054819 0.828938
4.17449 8.01398 9.54406 -0.740517 1.765966 1.905202
1.66324 7.95381 11.46296 -1.661480 2.526101 -1.255315
9.93810 0.51835 1.10514 -1.189546 0.630945 -2.283682
7.53312 0.69347 6.07225 -1.136263 1.461681 1.143435
9.21158 2.95832 2.84285 -0.824341 -1.991631 -2.223584
6.72747 3.04937 4.34504 -0.610684 -1.574365 -0.858322
10.06735 0.89460 7.82569 -0.991137 -1.347968 0.112641
7.56810 0.92020 13.28039 -0.223330 0.991259 0.435983
9.28234 3.27881 9.50708 2.091434 -0.648208 0.907270
6.75069 3.30428 11.36186 2.258072 -0.695403 -0.887940
9.46596 5.34290 1.09114 1.802912 2.643867 -0.755727
7.24300 5.51943 6.06905 -0.986130 1.627876 -1.558971
8.83878 7.95364 2.77494 1.902075 -0.648015 -1.810407
6.38299 7.95995 4.28699 0.037802 -1.504817 1.934010
9.76545 5.85413 7.87756 -0.234996 -0.719690 -2.798404
7.30736 5.75546 13.15902 -0.704464 0.126201 -0.413938
9.14035 8.27123 9.58685 -0.085082 -0.591872 1.520212
6.68290 8.13664 11.44549 0.869992 1.161963 0.046701
4.28577 4.71089 2.69717 -0.607971 -0.148714 -1.436364
2.40349 2.08377 5.52483 -0.815210 1.186125 0.285340
4.48567 2.16755 1.56308 -1.284924 2.123031 -0.403316
1.34484 4.57190 4.91400 0.560316 0.052274 0.838768
2.26353 2.95663 3.10930 1.748086 -0.142013 -1.834486
0.65008 9.70166 0.67195 1.421610 0.130875 -1.336371
3.22199 4.72644 0.27160 0.632731 -0.258846 -0.048194
4.31990 4.79116 9.16998 0.176919 0.379074 -1.540242
2.32265 2.37567 12.55334 0.257162 0.578982 0.079757
4.50034 2.29089 8.19328 0.640907 -0.617523 -0.519781
2.24597 4.72529 11.67322 -0.490077 1.174753 0.363694
2.55514 2.89336 9.85534 0.015682 0.456106 0.457642
1.23462 0.45676 7.43190 0.820827 0.172096 -1.171239
3.44923 5.05759 6.49986 3.814386 -0.274680 2.508207
3.81217 9.44940 2.47023 -0.217045 1.965035 -1.170218
2.19165 7.02439 5.60505 -0.596414 1.953225 0.002326
4.12594 7.03240 1.60511 0.010956 -0.915473 -2.154159
1.54296 9.42840 4.81940 0.102772 0.943303 1.352600
2.01727 7.41843 3.12249 0.222375 1.003457 -0.830327
0.55423 4.91905 0.39232 0.011403 -0.661200 0.351428
4.10566 0.71436 13.51504 -0.877015 0.028575 0.578771
4.65034 9.62256 9.22889 -1.081893 -1.651619 0.239767
2.21528 7.11971 12.71929 0.977307 1.608928 -0.286980
4.33414 7.17537 8.18697 0.310948 -1.775891 -1.971129
1.55132 9.69126 11.71525 0.791072 -2.877258 0.106269
2.61367 7.81492 10.13147 0.398627 0.369901 -0.503058
0.91726 5.49948 7.35581 1.039929 0.229983 -0.768400
3.32501 9.85784 6.89018 -1.018128 0.377779 -0.927670
9.55351 4.48152 2.44810 0.073646 0.990679 0.202263
7.42281 2.22649 5.55535 0.754931 -0.560715 0.730439
9.69067 2.05308 1.47691 -0.285967 2.146425 1.250181
6.97968 4.55716 4.77808 -0.131268 1.559635 0.109799
7.58529 2.76125 2.96963 0.321377 0.220963 -0.045635
6.28074 0.30678 1.03617 0.055242 0.638181 -1.110398
8.43144 4.74678 0.00153 -0.020151 -0.226550 0.598657
9.75351 4.75554 9.03071 -0.275681 0.932970 0.836674
7.53401 2.34923 12.47328 -0.905715 0.170288 -0.059568
9.65639 2.38905 8.17398 -0.532631 0.769734 0.115586
6.74013 4.76634 12.01791 -0.235491 0.159449 -0.597742
7.74876 3.28422 9.95535 -1.530918 0.101249 1.104997
6.35095 0.58179 7.18149 1.575846 -0.106808 -0.261136
8.67570 5.29917 6.67022 2.673467 0.397675 1.807836
9.17603 9.53679 2.39566 -0.509406 -2.139971 1.464043
7.12505 7.09536 5.53751 -0.317545 -0.752090 -0.106353
9.22887 7.02224 1.44261 0.105205 -2.293294 -0.323102
6.65261 9.47535 4.81010 -0.428138 -0.770289 -1.763603
7.25453 7.75857 2.94553 -0.592313 -0.082021 -0.251816
5.91196 5.15126 0.75065 -2.253855 0.803376 0.513556
8.67978 10.43359 13.40261 1.887298 -0.306091 1.907363
9.50125 9.74058 9.11123 0.120162 1.702807 -0.453286
7.46628 7.21168 12.48647 0.802301 -0.762451 0.883626
9.44619 7.39357 8.27550 -0.472857 -1.492318 -1.105482
6.51078 9.50699 12.26971 -0.478437 0.039880 -1.057832
7.52849 8.20998 10.05068 1.648117 0.298218 -0.490339
6.16560 5.17812 7.21116 -3.902279 0.852521 1.498277
8.46957 10.06083 6.65190 1.511726 0.016626 0.383416
5.03024 2.37557 4.07906 -0.292385 1.446262 0.627047
5.22475 2.56498 10.79656 -0.020399 -0.600036 2.550459
4.64711 7.34273 4.27170 -0.165925 1.425936 -0.229589
5.18429 7.42488 10.95425 -1.015591 -1.364414 -1.984034
10.09879 2.44440 4.33377 1.431074 -0.884679 -2.434898
10.40509 2.79597 10.98654 -1.396944 -0.608879 -0.816393
9.91961 7.43472 4.15150 -0.304840 2.040297 1.705588
-0.04715 7.32415 11.06073 2.598552 -1.024606 -3.629661
10.14291 1.33479 4.26809 0.305802 0.482549 0.052359
4.48967 2.32037 5.01018 -0.103412 0.282380 0.817924
0.51806 1.43767 11.02753 -1.233613 1.421406 0.064852
4.77556 2.17529 11.78395 -0.027945 0.669931 -1.340442
9.99305 6.36014 4.26583 -0.101288 -0.424326 0.013798
4.33828 7.66508 5.28096 -0.256928 0.407746 -0.209923
0.33584 6.26763 10.62435 -0.825107 1.856295 0.489132
4.55410 6.94290 11.65651 -0.820353 -0.072800 1.161663
5.04228 1.36286 3.74564 0.556730 -1.062558 -0.084215
9.58219 2.70838 5.17846 -1.356770 0.891031 2.339676
5.72352 1.66489 10.42549 -0.224792 -0.409090 -0.300717
9.64186 2.82530 11.84055 1.529042 -0.034247 -0.514501
4.57264 6.25524 4.35729 0.302226 -0.140479 -0.452956
9.33465 7.85857 5.01734 0.289146 -0.594550 -0.050249
5.59662 6.52868 10.45827 0.235434 -0.281975 -0.037006
9.58327 7.26529 11.57183 -1.620671 -0.734384 3.209019
-----------------------------------------------------------------------------------
total drift: -0.050241 0.004226 0.029970
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.1425892647 eV
energy without entropy= -810.1739193721 energy(sigma->0) = -810.15303263
d Force =-0.1812414E+01[-0.160E+02, 0.124E+02] d Energy =-0.1812033E+01-0.381E-03
d Force = 0.5578295E+01[ 0.592E+01, 0.524E+01] d Ewald = 0.8982662E+01-0.340E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 55890 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 81 -------------------------------------------
RANDOM_SEED = 599167370 56580 0
--------------------------------------- Ionic step 82 -------------------------------------------
RANDOM_SEED = 599167370 57270 0
--------------------------------------- Ionic step 83 -------------------------------------------
RANDOM_SEED = 599167370 57960 0
--------------------------------------- Ionic step 84 -------------------------------------------
RANDOM_SEED = 599167370 58650 0
--------------------------------------- Ionic step 85 -------------------------------------------
RANDOM_SEED = 599167370 59340 0
--------------------------------------- Ionic step 86 -------------------------------------------
RANDOM_SEED = 599167370 60030 0
--------------------------------------- Ionic step 87 -------------------------------------------
RANDOM_SEED = 599167370 60720 0
--------------------------------------- Ionic step 88 -------------------------------------------
RANDOM_SEED = 599167370 61410 0
--------------------------------------- Ionic step 89 -------------------------------------------
RANDOM_SEED = 599167370 62100 0
--------------------------------------- Ionic step 90 -------------------------------------------
--------------------------------------------
Iteration 90( 1) number of electron 512.0000023 magnetization
--------------------------------------------
Iteration 90( 2) number of electron 512.0000023 magnetization
--------------------------------------------
Iteration 90( 3) number of electron 512.0000023 magnetization
--------------------------------------------
Iteration 90( 4) number of electron 512.0000069 magnetization
--------------------------------------------
Iteration 90( 5) number of electron 512.0000071 magnetization
--------------------------------------------
Iteration 90( 6) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 90( 7) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 90( 8) number of electron 512.0000072 magnetization
--------------------------------------------
Iteration 90( 9) number of electron 512.0000072 magnetization
--------------------------------------------
Iteration 90( 10) number of electron 512.0000072 magnetization
--------------------------------------------
Iteration 90( 11) number of electron 512.0000072 magnetization
--------------------------------------------
Iteration 90( 12) number of electron 512.0000072 magnetization
--------------------------------------------
Iteration 90( 13) number of electron 512.0000072 magnetization
--------------------------------------------
Iteration 90( 14) number of electron 512.0000072 magnetization
--------------------------------------------
Iteration 90( 15) number of electron 512.0000072 magnetization
--------------------------------------------
Iteration 90( 16) number of electron 512.0000072 magnetization
--------------------------------------------
Iteration 90( 17) number of electron 512.0000072 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -16.4103646 -17.8125927 -26.4915057 -8.6120383 -8.9246272 -0.8957024
in kB -19.2323649 -20.8757264 -31.0471044 -10.0930032 -10.4593463 -1.0497314
external PRESSURE = -23.7183986 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.78 kB
total pressure = -16.94 kB
Total+kin. -12.381 -14.039 -24.386 -10.102 -10.785 -1.107
energy-cutoff : 400.00
volume of cell : 1367.09
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67382 0.59316 1.10354 -2.211570 1.394460 2.415838
2.34133 0.64642 6.22943 -0.367849 -0.878590 -0.295529
3.91676 3.19084 2.76782 0.024210 -1.557087 0.016548
1.51421 2.96535 4.46473 -0.298902 1.748230 -0.168897
4.93211 0.64087 7.90679 -1.644403 1.387539 0.376331
2.52118 0.85431 13.19361 -2.290822 2.320830 -3.215931
4.06009 3.18413 9.47903 0.985639 -2.400556 -0.638222
1.71235 3.18846 11.26431 1.301632 -0.219222 1.562362
4.33983 5.48993 1.25312 -2.286650 0.246697 0.785664
1.93587 5.54975 6.08580 2.952332 -0.405053 0.309040
3.61503 7.88349 2.84314 -0.210950 0.204571 -2.172372
1.27881 7.79823 4.49217 -0.408203 0.282202 -1.350356
4.63050 5.58379 7.72152 -3.425965 -0.200309 0.116462
2.18353 5.57243 13.07300 0.145478 1.169771 0.541371
4.14178 7.98228 9.56329 -0.763537 -0.113322 0.199610
1.52730 8.03430 11.40293 3.633519 0.038629 0.134112
9.93333 0.57370 1.14474 2.121972 0.970446 0.801736
7.51751 0.74095 5.99947 -0.671973 0.382684 2.330914
9.18636 2.97209 2.80831 -0.948768 1.969101 0.101479
6.65757 3.06908 4.30761 -0.436905 1.302952 -0.156690
10.02639 0.97578 7.83686 -0.030157 -0.553530 -1.595729
7.62796 0.96996 13.33821 -0.906263 0.157083 -2.430582
9.31332 3.32670 9.57453 -0.618681 0.558897 -0.993873
6.74220 3.29283 11.38371 -1.383674 0.313394 -1.083117
9.42337 5.42009 1.05251 0.144758 -2.064383 -2.655776
7.22467 5.62128 6.00673 -2.551127 -2.114637 0.469032
8.79793 7.94492 2.69848 2.071026 -0.853738 0.615893
6.32220 7.95947 4.28910 1.882083 0.517594 0.872714
9.67175 5.92558 7.80471 2.378367 0.191366 0.055178
7.17933 5.79844 13.16878 0.281224 -1.425145 -1.620132
9.18809 8.36799 9.61006 -0.226800 -2.528464 -1.426899
6.69075 8.17496 11.39965 -0.234879 -1.134275 -0.286469
4.35648 4.78892 2.73547 -0.828982 -0.925163 -0.263365
2.38434 2.14798 5.60345 -0.276244 0.285131 -0.087602
4.34555 2.18009 1.49873 -0.069370 -0.087168 -0.470624
1.34727 4.58113 4.91329 0.884548 -0.603841 0.365441
2.24259 3.08478 2.97590 0.927722 -0.618391 0.715349
0.68310 9.71062 0.58392 -2.266208 -0.091896 2.892653
3.21067 4.67149 0.36160 -0.461153 0.973366 -0.374319
4.28258 4.69749 9.07264 0.564555 1.518282 -0.627446
2.27822 2.39334 12.60300 0.400269 -0.781586 0.365867
4.53959 2.21232 8.17464 -0.301579 0.833030 1.077046
2.27806 4.72637 11.65624 -1.542373 -0.115929 0.528137
2.50215 2.92693 9.86685 -0.829965 -0.344623 -0.369602
1.29002 0.47773 7.46831 -1.596008 0.431775 -0.076301
3.55038 5.12476 6.52401 -1.708619 0.459879 0.281931
3.79100 9.41289 2.26559 -0.212885 -0.006727 1.068937
2.14375 7.10713 5.65592 -0.041129 -0.652095 -0.029805
4.12402 7.08388 1.46172 -0.056797 -0.485423 0.281561
1.50617 9.38201 4.81995 -0.142785 1.105010 0.457408
2.04288 7.44958 3.02147 -0.588577 0.665885 1.039605
0.49295 4.95309 0.36813 1.284970 -1.248443 -0.798123
4.01837 0.70143 13.50998 3.382250 -0.446897 0.637805
4.50238 9.54364 9.19592 0.037436 -0.057544 -0.530157
2.13494 7.18425 12.71071 0.725001 0.034561 -0.895434
4.41103 7.14860 8.16394 0.184472 -0.200353 0.052026
1.62897 9.60056 11.87694 -0.463924 -1.257089 -1.582725
2.59445 7.88169 10.05235 -2.026426 0.206010 1.067628
0.89209 5.67738 7.25285 -1.930667 -0.813073 2.049835
3.25157 9.93448 6.78557 0.580598 -0.836813 -0.403244
9.54566 4.58229 2.39215 -0.852798 -1.822290 1.431505
7.43975 2.30930 5.51927 0.494380 -1.015005 0.936722
9.58338 2.08902 1.54274 0.973188 0.485559 -0.506141
6.84511 4.70275 4.68303 0.450731 -0.261638 0.496038
7.53398 2.81033 2.94539 0.571872 0.126606 -0.064890
6.21853 0.34739 0.92503 1.854436 0.007542 0.194248
8.33266 4.70196 -0.10260 0.857056 0.921506 2.360775
9.78637 4.84835 9.04714 -0.656646 0.213301 0.251626
7.43894 2.35145 12.50926 0.379950 0.574739 0.378375
9.53423 2.49464 8.09563 -0.046154 0.423962 1.412244
6.53112 4.83410 11.98365 0.638361 -0.913881 -0.146673
7.68812 3.32352 9.99122 0.731385 0.061656 0.450939
6.27647 0.54340 7.11389 2.665512 -0.228305 -1.034711
8.67106 5.45358 6.64661 0.078553 -1.087592 -0.155993
9.21825 9.52731 2.40393 -0.403702 -1.723654 0.022527
7.06378 7.14749 5.65153 -1.067284 2.744767 -2.564197
9.31978 6.95851 1.38654 -1.579791 3.051150 1.760448
6.56680 9.58397 4.62027 0.322635 -1.283288 -0.517758
7.17503 7.78034 2.84220 -0.390983 -0.406973 0.999701
5.77863 5.16533 0.75900 2.342030 0.126139 -0.879568
8.88573 0.32367 0.00010 -1.993843 -1.745952 -1.484285
9.43158 9.88619 9.09338 0.088775 -0.289742 1.304959
7.46723 7.25048 12.54366 -0.444936 0.955893 -0.075766
9.34233 7.47598 8.16671 -0.062241 0.071684 1.424202
6.49613 9.61429 12.14430 1.047186 -0.207926 -0.314023
7.63545 8.03490 10.03273 -0.285930 1.343674 0.793803
6.01814 5.22161 7.13179 3.503488 0.035470 -1.129636
8.49748 10.00552 6.61804 -0.801717 1.049498 -0.832190
4.91731 2.43674 4.11224 0.770591 3.424711 0.245490
5.05707 2.49774 10.85539 2.048846 -0.475211 0.848470
4.56608 7.47919 4.34709 1.432636 2.742655 -1.645217
5.09425 7.30185 10.95343 1.316532 0.771218 0.961017
10.09100 2.67011 4.36143 2.861880 -3.026262 -3.154476
10.36143 2.74264 11.01932 -1.482967 -0.592835 -0.474690
9.82145 7.53851 4.32880 -0.443884 0.851037 -1.701152
-0.02912 7.24741 11.06363 -0.365348 -0.091067 -1.896295
10.30415 1.55754 4.51881 -0.702784 0.896782 -0.350996
4.41460 2.60273 5.04503 -0.098377 -0.292119 0.905143
0.33648 1.30268 10.86856 -0.324604 1.599596 0.642024
4.52148 2.11580 11.74529 0.000390 0.789545 -0.157058
9.93184 6.46821 4.28932 -0.014070 -0.943748 0.090844
4.30878 8.13737 5.17195 -0.609799 -0.531425 0.750470
0.36359 6.23702 10.69844 -0.734961 0.949839 0.157330
4.56114 7.25710 11.96480 0.231207 -0.419758 -1.465614
5.14339 1.46486 3.87343 -0.059340 -2.911907 -0.271883
9.63953 3.01180 5.19008 -1.756639 1.478504 3.113721
5.39754 1.50819 10.43763 -0.021977 0.714006 0.200034
9.70431 2.72754 11.97939 1.260158 0.162803 -1.454541
4.71949 6.45303 4.42303 -0.677090 -2.216833 0.879534
9.28589 7.78752 5.25339 0.016450 0.211312 -0.112313
5.49989 6.35654 10.52461 -0.445025 0.033031 0.883390
9.68663 7.41808 11.82545 -0.230454 0.000450 0.513069
-----------------------------------------------------------------------------------
total drift: 0.017175 -0.020769 0.004776
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.2330534751 eV
energy without entropy= -810.3195349525 energy(sigma->0) = -810.26188063
d Force =-0.2939543E+00[-0.135E+02, 0.129E+02] d Energy = 0.9046421E-01-0.384E+00
d Force = 0.8639489E+02[ 0.556E+02, 0.117E+03] d Ewald = 0.1124635E+03-0.261E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 62790 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 91 -------------------------------------------
RANDOM_SEED = 599167370 63480 0
--------------------------------------- Ionic step 92 -------------------------------------------
RANDOM_SEED = 599167370 64170 0
--------------------------------------- Ionic step 93 -------------------------------------------
RANDOM_SEED = 599167370 64860 0
--------------------------------------- Ionic step 94 -------------------------------------------
RANDOM_SEED = 599167370 65550 0
--------------------------------------- Ionic step 95 -------------------------------------------
RANDOM_SEED = 599167370 66240 0
--------------------------------------- Ionic step 96 -------------------------------------------
RANDOM_SEED = 599167370 66930 0
--------------------------------------- Ionic step 97 -------------------------------------------
RANDOM_SEED = 599167370 67620 0
--------------------------------------- Ionic step 98 -------------------------------------------
RANDOM_SEED = 599167370 68310 0
--------------------------------------- Ionic step 99 -------------------------------------------
RANDOM_SEED = 599167370 69000 0
--------------------------------------- Ionic step 100 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: -20.86716 17.51169 -8.16574 -8.48666 -12.41766 -2.67768
in kB -24.61567 20.65743 -9.63261 -10.01117 -14.64833 -3.15869
external pressure = -4.53 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 7.15 kB
total pressure = 2.62 kB
Total+kin. -15.968 27.926 -4.093 -10.108 -14.687 -3.118
volume of cell : 1358.20
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
4.62833 0.61632 1.21492 1.299523 1.068116 -1.668271
2.26411 0.63251 6.17189 -0.207452 0.636843 -0.004511
4.02390 3.14230 2.73442 -1.745732 -2.518849 1.282904
1.61534 3.02536 4.42293 -0.018294 -0.725147 -0.700927
4.81488 0.57685 7.84912 1.473066 1.188741 0.422195
2.45609 0.87380 13.14315 1.022570 -0.747751 0.503099
4.04545 3.06386 9.42622 -1.016116 1.641766 2.242253
1.67917 3.22993 11.37486 0.895634 -0.308663 -2.351250
4.24904 5.55793 1.25436 2.834989 -3.040385 -0.973994
1.99552 5.55765 6.11614 -1.088900 0.000208 -0.757834
3.55401 7.84228 2.78911 1.841370 0.463690 -0.605979
1.23756 7.83015 4.49071 -0.861880 -0.392138 -1.143883
4.53493 5.60106 7.69675 1.598579 -0.549615 0.741420
2.25466 5.72190 13.01665 -3.434582 -1.403298 -0.539759
4.03208 7.91173 9.63042 1.353088 1.507854 -1.537239
1.57410 8.02353 11.33964 0.240949 -0.969495 -1.429252
9.94156 0.66158 1.19471 -0.150548 -0.798587 -2.558479
7.42347 0.73275 5.96178 0.709237 1.288307 0.356877
9.15501 3.15293 2.81310 1.470332 -1.667908 -0.689122
6.69112 3.12669 4.27164 -0.022916 0.251095 1.649639
9.99962 0.98566 7.82217 -2.459866 -0.423540 -0.613325
7.59101 1.10382 13.22493 0.227561 -1.826860 0.972222
9.20651 3.38934 9.53079 1.502043 1.425508 -0.015072
6.67675 3.30499 11.29807 1.019826 -0.207923 0.323983
9.43809 5.39563 0.89586 1.415253 3.184598 2.698521
7.11762 5.62996 5.94485 1.846876 1.196200 -0.535042
8.73349 7.93188 2.66733 1.068805 -0.314510 -0.752309
6.37137 7.88515 4.28135 -1.562437 0.584932 -1.029604
9.66951 5.94920 7.70938 1.367873 -2.404860 1.787773
7.10539 5.81184 13.06719 1.124355 -2.059930 0.287893
9.22083 8.33414 9.54859 -2.608027 -1.100748 1.683261
6.72246 8.14539 11.40172 -0.913502 1.865016 0.836912
4.29375 4.69321 2.65780 -0.258958 2.385014 -0.535871
2.29029 2.18297 5.70190 0.346234 0.668905 -0.734950
4.19543 2.24264 1.42310 1.511591 -2.250047 -1.513346
1.55910 4.60204 4.90296 0.167431 -1.006501 -0.945158
2.37537 2.92104 2.90939 -0.729656 0.283666 2.532922
0.76550 9.57297 0.72529 -0.742039 0.921410 -0.502934
3.21333 4.83609 0.21742 1.697273 -0.104937 1.102208
4.25158 4.65857 9.01037 0.229293 -0.018765 -0.590576
2.16310 2.44381 12.74740 0.611163 -0.746444 0.033408
4.44586 2.15454 8.21941 0.707860 -1.738778 -1.827717
1.98682 4.81547 11.67933 0.552945 -0.524629 -0.441484
2.41515 2.91385 9.83046 1.000416 0.212678 1.699145
1.24846 0.47009 7.41748 -1.157199 -0.196081 0.188309
3.49158 5.32042 6.50816 2.012704 -1.541034 1.031748
3.73984 9.35443 2.26345 0.030895 1.229739 0.972748
2.14629 7.06203 5.63090 -1.550852 2.187501 -1.125104
4.23491 7.09969 1.36566 -1.924798 2.186412 2.259312
1.44511 9.45798 4.70851 -0.472831 -0.871300 0.058211
1.98609 7.54221 3.02297 -0.342284 -0.336102 0.099071
0.54547 4.84204 0.25301 0.780470 -0.184285 0.244580
3.63648 10.31034 13.33913 -0.969065 0.974486 0.005540
4.43084 9.44409 9.11140 -0.348715 0.547187 -0.700997
2.13372 7.25506 12.64906 1.370175 1.171980 -0.176907
4.51963 7.13035 8.25476 -0.485814 -0.734754 0.166134
1.59802 9.54632 11.77309 0.171488 2.364387 0.496329
2.44666 7.88663 9.92426 -0.645857 -0.342994 0.806701
0.90078 5.51686 7.24036 -0.502653 -0.418956 1.243660
3.17812 9.88416 6.67674 1.022397 -0.870400 -0.347401
9.40862 4.64783 2.32485 0.787165 0.315819 0.730327
7.44719 2.37957 5.57425 -0.465465 -1.128211 -0.777837
9.67017 2.17064 1.53694 -0.028909 2.306928 1.241577
6.93389 4.76225 4.53637 -0.287708 0.344966 1.389760
7.56063 2.92442 2.91872 -0.838440 -0.869191 -0.173226
6.33167 0.55985 0.98906 -2.144921 -0.499363 0.459951
8.27581 4.80982 0.06033 -3.110319 -1.096412 -2.445866
9.69022 4.92522 9.03158 -1.041447 -0.362597 -0.212950
7.29872 2.46176 12.53481 0.246228 2.504709 -0.901820
9.55269 2.51914 8.17447 -0.048060 -0.647393 -0.129662
6.44907 4.78267 11.91562 1.120066 2.136681 0.848007
7.65627 3.29951 10.02211 0.790987 0.312589 -0.934623
6.28040 0.57484 7.06734 -2.117582 -0.448907 1.362277
8.66052 5.50993 6.58514 -2.351258 -0.868783 -1.913269
9.09272 9.49146 2.29597 -0.795598 -1.191132 1.353763
6.96064 7.28482 5.64782 1.141999 -2.494585 0.574378
9.29206 6.99541 1.46109 0.000546 -1.161383 -1.459888
6.62315 9.48044 4.52312 0.242654 1.788205 0.313693
7.10943 7.66050 2.82753 0.281495 -0.347486 0.510057
5.79500 5.26278 0.72155 -1.382999 -0.355876 0.607517
8.83999 0.37290 -0.04989 0.774741 -0.235506 0.469932
9.38448 9.85851 9.10232 0.366910 1.069787 -1.051119
7.43493 7.31082 12.63444 -0.376976 0.675732 -1.099554
9.38077 7.38198 8.26468 -0.166873 1.872739 -0.222111
6.63788 9.71549 11.98738 0.074466 -1.636445 -0.650437
7.63918 8.04411 10.09832 0.883990 0.467252 -1.195374
6.05282 5.28423 7.05576 -2.044232 -0.489486 1.491118
8.37526 10.04398 6.55213 1.620031 0.825363 0.755930
4.91759 2.48949 4.21052 0.351902 1.961570 0.894193
5.15449 2.59981 10.83580 -3.983042 -1.102525 2.237771
4.55836 7.48762 4.36651 1.658133 -1.643666 -6.022037
5.00774 7.47819 11.09929 0.502148 -0.294675 -0.105526
10.17711 2.73677 4.31502 -0.205517 -1.706718 -1.269613
10.34420 2.83596 10.88547 -1.494566 2.326946 1.262282
9.70907 7.57650 4.18152 1.894725 1.062725 -0.841331
-0.04269 7.30544 11.03613 -0.049089 -1.034737 -0.068191
10.12126 1.58632 4.51179 0.238369 1.831241 -0.495532
4.29606 2.96890 5.10014 1.538663 -1.222485 -1.213739
0.29997 1.49936 10.64648 1.172652 -2.434855 -0.952360
4.55188 2.81930 11.85478 0.961346 -0.033312 -1.821456
9.68714 6.52462 4.30675 0.072373 -1.321432 0.297758
4.27015 8.02059 5.14541 -1.684501 1.787877 3.595543
-0.00110 6.22834 10.68109 0.430686 0.864354 0.368816
4.32225 7.63776 11.96244 0.622755 -0.458228 -0.117884
5.08349 1.40916 4.25323 -0.634970 -0.066343 0.200467
9.85997 3.19703 5.22311 -1.058205 0.531062 0.968067
5.07423 1.47151 10.91660 0.638447 0.869577 -0.342696
9.92254 2.56628 11.86768 -0.644672 0.363859 -0.094726
4.31430 6.41651 4.33529 0.546978 -0.284635 0.911753
9.16384 8.04619 4.93792 -1.059843 0.736679 1.931701
5.26143 6.41520 10.83571 -0.592854 0.110980 0.759423
9.84204 7.58688 11.94492 -0.655700 0.278703 -0.403916
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = -810.38007229 eV
ML energy without entropy= -810.38007229 ML energy(sigma->0) = -810.38007229
--------------------------------------------
Iteration 100( 1) number of electron 512.0000072 magnetization
--------------------------------------------
Iteration 100( 2) number of electron 512.0000072 magnetization
--------------------------------------------
Iteration 100( 3) number of electron 512.0000072 magnetization
--------------------------------------------
Iteration 100( 4) number of electron 511.9999949 magnetization
--------------------------------------------
Iteration 100( 5) number of electron 511.9999951 magnetization
--------------------------------------------
Iteration 100( 6) number of electron 511.9999953 magnetization
--------------------------------------------
Iteration 100( 7) number of electron 511.9999953 magnetization
--------------------------------------------
Iteration 100( 8) number of electron 511.9999953 magnetization
--------------------------------------------
Iteration 100( 9) number of electron 511.9999953 magnetization
--------------------------------------------
Iteration 100( 10) number of electron 511.9999953 magnetization
--------------------------------------------
Iteration 100( 11) number of electron 511.9999953 magnetization
--------------------------------------------
Iteration 100( 12) number of electron 511.9999953 magnetization
--------------------------------------------
Iteration 100( 13) number of electron 511.9999953 magnetization
--------------------------------------------
Iteration 100( 14) number of electron 511.9999953 magnetization
--------------------------------------------
Iteration 100( 15) number of electron 511.9999953 magnetization
--------------------------------------------
Iteration 100( 16) number of electron 511.9999953 magnetization
--------------------------------------------
Iteration 100( 17) number of electron 511.9999953 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -11.9434908 13.5131324 -10.1552039 -13.3854001 -7.3184238 -0.5255329
in kB -14.0889810 15.9405878 -11.9794519 -15.7899102 -8.6330818 -0.6199379
external PRESSURE = -3.3759484 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.15 kB
total pressure = 3.78 kB
Total+kin. -5.441 23.209 -6.440 -15.886 -8.672 -0.579
energy-cutoff : 400.00
volume of cell : 1358.20
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62833 0.61632 1.21492 1.340981 1.068069 -1.691857
2.26411 0.63251 6.17189 -0.125117 0.764974 0.002456
4.02390 3.14230 2.73442 -1.756823 -2.736241 1.274868
1.61534 3.02536 4.42293 -0.074489 -0.546074 -0.922110
4.81488 0.57685 7.84912 1.501473 1.150559 0.508665
2.45609 0.87380 13.14315 1.003119 -0.669744 0.720038
4.04545 3.06386 9.42622 -1.160875 1.674453 2.180672
1.67917 3.22993 11.37486 0.616109 -0.372209 -2.325982
4.24904 5.55793 1.25436 3.042494 -3.436384 -1.183479
1.99552 5.55765 6.11614 -0.989357 -0.157053 -0.704790
3.55401 7.84228 2.78911 1.760973 0.625179 -0.588335
1.23756 7.83015 4.49071 -0.810071 -0.583414 -1.432383
4.53493 5.60106 7.69675 1.673070 -0.605690 0.892889
2.25466 5.72190 13.01665 -3.701548 -1.382639 -0.556456
4.03208 7.91173 9.63042 1.380062 1.429459 -1.362315
1.57410 8.02353 11.33964 0.097451 -0.937442 -1.385592
9.94156 0.66158 1.19471 -0.193368 -0.689052 -2.399723
7.42347 0.73275 5.96178 0.545232 1.200064 0.305166
9.15501 3.15293 2.81310 1.429086 -1.598984 -1.002292
6.69112 3.12669 4.27164 0.034305 0.220595 1.359918
9.99962 0.98566 7.82217 -2.466350 -0.372648 -0.477904
7.59101 1.10382 13.22493 0.340396 -1.775753 1.073993
9.20651 3.38934 9.53079 1.323149 1.485334 -0.068743
6.67675 3.30499 11.29807 1.009389 -0.193266 0.663616
9.43809 5.39563 0.89586 1.147408 2.959207 2.669816
7.11762 5.62996 5.94485 1.627000 1.241151 -0.612077
8.73349 7.93188 2.66733 1.061021 -0.441457 -1.132970
6.37137 7.88515 4.28135 -1.269638 0.639783 -1.025965
9.66951 5.94920 7.70938 1.258342 -2.439462 1.751614
7.10539 5.81184 13.06719 1.287457 -1.964039 0.429461
9.22083 8.33414 9.54859 -2.471335 -1.137209 1.685068
6.72246 8.14539 11.40172 -0.755875 1.898623 1.044710
4.29375 4.69321 2.65780 -0.147852 2.370424 -0.579133
2.29029 2.18297 5.70190 0.355092 0.620588 -0.552732
4.19543 2.24264 1.42310 1.496595 -2.165707 -1.289582
1.55910 4.60204 4.90296 0.162724 -0.897274 -0.793542
2.37537 2.92104 2.90939 -0.661814 0.322845 2.560873
0.76550 9.57297 0.72529 -0.671852 0.920353 -0.576094
3.21333 4.83609 0.21742 1.682138 -0.074619 1.195046
4.25158 4.65857 9.01037 0.278410 -0.012359 -0.619237
2.16310 2.44381 12.74740 0.725259 -0.812117 -0.177217
4.44586 2.15454 8.21941 0.679681 -1.810600 -1.995624
1.98682 4.81547 11.67933 0.522566 -0.423941 -0.306183
2.41515 2.91385 9.83046 1.045802 0.158565 1.651760
1.24846 0.47009 7.41748 -1.205323 -0.245829 0.156474
3.49158 5.32042 6.50816 1.946326 -1.366987 0.979456
3.73984 9.35443 2.26345 0.061251 1.310381 0.936616
2.14629 7.06203 5.63090 -1.461100 2.299144 -1.079901
4.23491 7.09969 1.36566 -2.005238 2.442728 2.380800
1.44511 9.45798 4.70851 -0.483020 -0.790707 0.210332
1.98609 7.54221 3.02297 -0.318913 -0.418954 0.198739
0.54547 4.84204 0.25301 0.922666 -0.108975 0.191773
3.63648 10.31034 13.33913 -1.014816 0.970731 0.082962
4.43084 9.44409 9.11140 -0.345207 0.574208 -0.673707
2.13372 7.25506 12.64906 1.330954 0.971606 -0.087028
4.51963 7.13035 8.25476 -0.562900 -0.683486 -0.040696
1.59802 9.54632 11.77309 0.111954 2.328559 0.387604
2.44666 7.88663 9.92426 -0.517851 -0.400958 0.646340
0.90078 5.51686 7.24036 -0.450901 -0.331825 1.124141
3.17812 9.88416 6.67674 0.934487 -1.030119 -0.349673
9.40862 4.64783 2.32485 0.676477 0.210622 0.730900
7.44719 2.37957 5.57425 -0.354326 -1.224544 -0.734303
9.67017 2.17064 1.53694 0.019246 2.340290 1.295090
6.93389 4.76225 4.53637 -0.158976 0.478525 1.505509
7.56063 2.92442 2.91872 -0.936722 -0.780972 0.019889
6.33167 0.55985 0.98906 -2.287168 -0.496270 0.402943
8.27581 4.80982 0.06033 -3.021147 -1.015460 -2.444793
9.69022 4.92522 9.03158 -0.972532 -0.234988 -0.223788
7.29872 2.46176 12.53481 0.228637 2.582596 -1.043391
9.55269 2.51914 8.17447 -0.125458 -0.713156 -0.215737
6.44907 4.78267 11.91562 1.002675 1.972796 0.744068
7.65627 3.29951 10.02211 0.896152 0.296872 -1.182081
6.28040 0.57484 7.06734 -2.051420 -0.454114 1.358292
8.66052 5.50993 6.58514 -2.174048 -0.803191 -1.771492
9.09272 9.49146 2.29597 -0.681852 -1.234604 1.479730
6.96064 7.28482 5.64782 1.020675 -2.428986 0.457824
9.29206 6.99541 1.46109 -0.142570 -1.051625 -1.382168
6.62315 9.48044 4.52312 0.228843 1.646425 0.501061
7.10943 7.66050 2.82753 0.354544 -0.348347 0.635593
5.79500 5.26278 0.72155 -1.515267 -0.280287 0.576492
8.83999 0.37290 -0.04989 0.750022 -0.352614 0.496266
9.38448 9.85851 9.10232 0.418506 1.001913 -0.976381
7.43493 7.31082 12.63444 -0.426226 0.758638 -1.213165
9.38077 7.38198 8.26468 -0.181915 1.782584 -0.221286
6.63788 9.71549 11.98738 -0.020666 -1.676948 -0.701127
7.63918 8.04411 10.09832 0.900892 0.441916 -1.282302
6.05282 5.28423 7.05576 -2.001470 -0.455498 1.457514
8.37526 10.04398 6.55213 1.697254 0.802635 0.728025
4.91759 2.48949 4.21052 0.303311 2.108740 0.844928
5.15449 2.59981 10.83580 -4.035736 -1.216205 2.150047
4.55836 7.48762 4.36651 1.555764 -2.131295 -6.322857
5.00774 7.47819 11.09929 0.522908 -0.372408 -0.251552
10.17711 2.73677 4.31502 -0.150978 -1.668683 -1.052081
10.34420 2.83596 10.88547 -1.354877 2.170890 1.268033
9.70907 7.57650 4.18152 1.910059 1.248748 -0.815436
-0.04269 7.30544 11.03613 0.018720 -1.094666 -0.023641
10.12126 1.58632 4.51179 0.269450 1.809954 -0.526926
4.29606 2.96890 5.10014 1.530003 -1.266961 -1.219159
0.29997 1.49936 10.64648 1.158349 -2.330697 -0.840890
4.55188 2.81930 11.85478 0.889523 -0.051110 -1.794757
9.68714 6.52462 4.30675 0.110499 -1.365331 0.382014
4.27015 8.02059 5.14541 -1.918616 2.119629 3.850868
-0.00110 6.22834 10.68109 0.511477 0.751890 0.359203
4.32225 7.63776 11.96244 0.675602 -0.493847 -0.097565
5.08349 1.40916 4.25323 -0.624635 -0.170229 0.176967
9.85997 3.19703 5.22311 -0.881927 0.517086 0.944969
5.07423 1.47151 10.91660 0.630740 0.854785 -0.398700
9.92254 2.56628 11.86768 -0.588285 0.466635 -0.154844
4.31430 6.41651 4.33529 0.432733 -0.075470 0.955366
9.16384 8.04619 4.93792 -0.982704 0.681607 1.922615
5.26143 6.41520 10.83571 -0.581320 0.199180 0.800481
9.84204 7.58688 11.94492 -0.649793 0.509224 -0.439312
-----------------------------------------------------------------------------------
total drift: 0.005214 0.000043 -0.012503
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.3132376627 eV
energy without entropy= -810.4299085675 energy(sigma->0) = -810.35212796
d Force =-0.3002195E+00[-0.152E+02, 0.146E+02] d Energy = 0.8018419E-01-0.380E+00
d Force =-0.4394274E+02[-0.364E+02,-0.515E+02] d Ewald =-0.4061367E+01-0.399E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 69690 0
maximum distance moved by ions : 0.13E-01
mean value of Nose-termostat : 1.000 mean value of : 563.790
mean temperature /<1/S> : 563.790
--------------------------------------- Ionic step 101 -------------------------------------------
RANDOM_SEED = 599167370 70380 0
--------------------------------------- Ionic step 102 -------------------------------------------
RANDOM_SEED = 599167370 71070 0
--------------------------------------- Ionic step 103 -------------------------------------------
RANDOM_SEED = 599167370 71760 0
--------------------------------------- Ionic step 104 -------------------------------------------
RANDOM_SEED = 599167370 72450 0
--------------------------------------- Ionic step 105 -------------------------------------------
RANDOM_SEED = 599167370 73140 0
--------------------------------------- Ionic step 106 -------------------------------------------
RANDOM_SEED = 599167370 73830 0
--------------------------------------- Ionic step 107 -------------------------------------------
RANDOM_SEED = 599167370 74520 0
--------------------------------------- Ionic step 108 -------------------------------------------
RANDOM_SEED = 599167370 75210 0
--------------------------------------- Ionic step 109 -------------------------------------------
RANDOM_SEED = 599167370 75900 0
--------------------------------------- Ionic step 110 -------------------------------------------
--------------------------------------------
Iteration 110( 1) number of electron 511.9999953 magnetization
--------------------------------------------
Iteration 110( 2) number of electron 511.9999953 magnetization
--------------------------------------------
Iteration 110( 3) number of electron 511.9999953 magnetization
--------------------------------------------
Iteration 110( 4) number of electron 512.0000048 magnetization
--------------------------------------------
Iteration 110( 5) number of electron 512.0000049 magnetization
--------------------------------------------
Iteration 110( 6) number of electron 512.0000050 magnetization
--------------------------------------------
Iteration 110( 7) number of electron 512.0000050 magnetization
--------------------------------------------
Iteration 110( 8) number of electron 512.0000050 magnetization
--------------------------------------------
Iteration 110( 9) number of electron 512.0000050 magnetization
--------------------------------------------
Iteration 110( 10) number of electron 512.0000050 magnetization
--------------------------------------------
Iteration 110( 11) number of electron 512.0000050 magnetization
--------------------------------------------
Iteration 110( 12) number of electron 512.0000050 magnetization
--------------------------------------------
Iteration 110( 13) number of electron 512.0000050 magnetization
--------------------------------------------
Iteration 110( 14) number of electron 512.0000050 magnetization
--------------------------------------------
Iteration 110( 15) number of electron 512.0000050 magnetization
--------------------------------------------
Iteration 110( 16) number of electron 512.0000050 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 0.9466885 -13.3324913 -13.1598436 -18.8685564 2.2079035 -0.3554880
in kB 1.1232069 -15.8184516 -15.6136122 -22.3867647 2.6195865 -0.4217718
external PRESSURE = -10.1029523 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.07 kB
total pressure = -3.03 kB
Total+kin. 7.945 -8.049 -9.000 -22.464 2.948 -0.153
energy-cutoff : 400.00
volume of cell : 1350.39
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64914 0.71076 1.15384 -3.167243 -3.438360 -0.946166
2.22290 0.61998 6.14462 -0.423814 0.666486 -0.196663
4.06731 2.97343 2.64746 -2.965284 2.246474 0.340598
1.58335 2.97788 4.34166 0.227157 0.755187 2.780106
4.75417 0.65442 7.80517 0.486802 0.416649 0.493053
2.55135 0.77637 13.08393 -1.367601 3.293054 0.772116
3.98844 3.15495 9.42397 -0.197409 -0.499720 1.190705
1.68078 3.21994 11.27122 -2.074653 -0.711470 3.219916
4.38755 5.53494 1.30659 -0.863366 -0.435485 -3.149802
1.96814 5.63424 6.06665 0.377494 -1.176793 1.090552
3.52278 7.81431 2.66480 0.654922 2.252089 -0.952392
1.24192 7.81908 4.35927 -1.828658 0.234887 -0.068704
4.59448 5.55941 7.70803 -1.158130 0.039659 0.538764
2.19321 5.67103 12.91571 1.638601 0.870115 1.992454
4.01450 7.97578 9.57525 1.568842 -0.044583 1.708671
1.59980 8.00975 11.34394 -0.586071 1.589310 0.029220
9.80836 0.73792 1.14611 1.869951 -0.901596 -0.430763
7.29621 0.77936 5.99764 1.595387 0.649385 -0.222715
9.21303 3.24605 2.72972 -0.438087 1.141269 -0.569555
6.69204 3.20899 4.27939 2.529356 -0.272219 0.849435
9.85977 0.93997 7.75088 0.610360 -0.344761 1.381684
7.55584 1.08967 13.16883 0.315455 0.569080 0.703512
9.19612 3.43539 9.44120 2.022724 -0.720538 1.205964
6.62540 3.31980 11.22756 0.297041 -0.125734 2.198910
9.40482 5.40924 0.87738 -0.530775 0.210052 0.167205
7.12092 5.70390 6.01534 1.008738 0.138367 2.298863
8.72393 7.87439 2.57185 1.019223 0.890139 0.780521
6.27752 7.91538 4.22705 2.794328 1.767120 -0.539381
9.71838 5.96796 7.76146 -1.733293 0.504838 -0.351066
7.11662 5.81863 12.99476 -1.286965 1.815337 0.234876
9.17969 8.31997 9.62505 0.470670 0.756688 -2.136751
6.70869 8.19905 11.33224 0.309396 -2.190517 0.264444
4.20626 4.70974 2.66781 0.085807 -1.984618 0.195212
2.28553 2.25163 5.72492 -0.256252 -1.567003 -0.477146
4.21232 2.24716 1.18687 0.227056 1.469968 1.200550
1.57051 4.58085 4.90553 -0.100248 -0.465032 -1.365071
2.41705 2.70650 2.99520 1.450059 0.446992 -0.372742
0.74920 9.66855 0.67591 -0.948247 -0.212187 -0.715814
3.27154 4.95679 0.21294 -0.965462 -0.816664 -0.893254
4.20787 4.70237 9.10079 0.632725 1.476824 -1.957049
2.12344 2.47414 12.75014 1.260987 -1.476143 -1.203716
4.45626 2.18978 8.23495 -0.001460 0.077739 -1.060193
1.83565 4.83909 11.57440 1.111180 0.097579 -0.486496
2.47134 2.92206 9.95489 0.710883 -0.605270 -2.554687
0.66349 9.94171 7.16179 0.733156 0.532434 -1.026449
3.50799 5.18337 6.47367 0.474987 0.981519 1.345389
3.55551 9.47108 2.24240 0.847567 -0.143469 0.263871
1.97891 7.23920 5.72215 -0.248657 -1.253894 -0.349563
4.07051 7.12247 1.28467 -0.092011 0.193666 1.345232
1.44289 9.42211 4.60468 0.133560 0.873450 0.448066
2.00667 7.32702 2.99831 -0.006958 0.230690 -0.020453
0.59070 4.68068 0.22252 -2.162322 0.326131 1.619468
3.71628 10.27700 13.21647 -0.768242 0.684546 0.669521
4.31679 9.50536 9.01592 -0.474473 -0.823868 1.430290
2.25362 7.31668 12.65802 -0.115052 -0.937741 -0.090055
4.51572 7.12821 8.29526 0.165454 -2.083329 -1.747205
1.67296 9.67560 11.54839 0.148996 -1.121976 0.464464
2.46870 7.71835 9.99501 -0.151599 0.024011 -0.569807
0.93629 5.37705 7.31516 1.956448 0.189436 -1.004305
3.21286 9.82493 6.58554 -1.147828 -0.054570 -0.959575
9.36082 4.83294 2.42640 0.634885 -0.048961 -1.316273
7.34064 2.37864 5.62027 -0.747023 0.226500 -1.278742
9.76620 2.31618 1.58746 0.244636 -1.941372 -2.832885
6.91842 4.80273 4.77383 -0.721999 -2.891016 -3.691939
7.65066 3.01263 2.89309 -3.501512 -0.433665 1.897460
6.18498 0.62359 0.93009 3.339107 -1.235319 -1.111958
8.06502 4.71857 0.04338 6.535100 -0.310840 2.154077
9.63627 4.96810 9.01770 -0.981931 -0.826420 0.609549
7.38699 2.56886 12.56515 -0.777826 0.389648 -1.579435
9.56807 2.45751 8.18280 -0.638523 1.303876 -0.262749
6.60454 4.84150 11.88133 -1.022673 -0.827990 -1.934560
7.67397 3.33086 10.00717 -0.536488 0.068158 -1.212966
5.72416 10.13511 6.94838 0.351517 0.083110 0.074934
8.64667 5.56897 6.55124 0.353426 0.023502 0.942375
8.96233 9.50166 2.31399 0.273863 0.394166 -1.263300
6.84750 7.23202 5.65141 -0.329914 1.238396 -1.196291
9.30530 7.00777 1.31284 -0.261907 -0.081531 -0.904566
6.64096 9.56229 4.48163 -0.689804 -0.993337 0.200512
7.10985 7.65423 2.73961 -1.045570 -0.447264 1.992285
5.85830 5.34813 0.70714 -1.499943 -0.383843 1.147847
8.69610 10.47911 13.29787 0.070891 0.976054 1.645813
9.38476 9.82322 9.02553 -0.073139 0.395353 0.075236
7.36120 7.37184 12.59385 0.635183 -0.445214 -0.618834
9.43909 7.49134 8.26539 0.035253 -1.494715 -1.283199
6.80134 9.65306 11.89531 -1.360545 2.414783 0.521706
7.65041 8.22281 10.03331 -1.322579 -0.590256 -0.253667
6.01311 5.09862 7.04748 -0.532606 0.742079 1.526313
8.36010 10.22102 6.43661 -1.101704 -0.901812 -0.511008
5.00081 2.55545 4.12461 -1.093041 1.042009 1.198697
4.87549 2.69867 10.91025 2.637292 -0.262542 1.252585
4.58191 7.43948 4.13445 -0.932942 -1.559795 -0.203808
5.11787 7.37970 11.13791 -1.905716 0.185956 -2.075841
10.13551 2.81467 4.10814 0.554284 -1.815128 2.144117
10.27138 2.84627 10.87259 -1.963270 5.697153 0.808162
9.68061 7.65604 4.19799 1.179195 1.279334 -0.783971
-0.03521 7.27661 11.05261 0.666210 -0.679407 1.178577
10.04924 1.67292 4.14253 0.319529 1.240712 0.158874
4.42812 3.24688 4.89009 0.782730 -1.052796 -1.038260
0.50838 1.55478 10.80955 1.179022 -4.444729 -0.636118
4.37562 2.90948 11.86627 -0.167654 0.253678 -0.089452
9.92931 6.61038 4.30425 -0.605367 -0.848009 0.683792
4.11166 7.80332 5.04025 -0.271802 0.520268 0.429567
0.42605 6.27359 10.95020 -0.517858 -0.124805 -1.013590
4.66725 7.52569 12.11740 -0.663094 0.624630 0.208998
4.73185 1.52845 4.43602 0.710977 0.173945 -0.030913
9.54832 3.22028 4.92529 0.113769 0.063582 0.892717
4.93797 1.60006 10.88252 0.088651 -0.116948 -0.000289
9.74443 2.94209 11.85097 0.238638 -0.564778 -0.595908
4.59889 6.30952 4.35774 -0.132990 1.194808 -0.656812
9.26598 8.22086 5.07375 -0.134398 -0.891814 -0.441109
5.07918 6.25200 11.08738 0.560212 0.981318 -0.467316
9.47626 7.47235 11.71214 0.374181 0.711862 0.736872
-----------------------------------------------------------------------------------
total drift: 0.019882 0.014202 0.001400
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -809.1317903926 eV
energy without entropy= -809.1443145121 energy(sigma->0) = -809.13596510
d Force =-0.1294718E+01[-0.178E+02, 0.152E+02] d Energy =-0.1181447E+01-0.113E+00
d Force = 0.1409362E+03[ 0.138E+03, 0.144E+03] d Ewald = 0.1771123E+03-0.362E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 76590 0
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 111 -------------------------------------------
RANDOM_SEED = 599167370 77280 0
--------------------------------------- Ionic step 112 -------------------------------------------
RANDOM_SEED = 599167370 77970 0
--------------------------------------- Ionic step 113 -------------------------------------------
RANDOM_SEED = 599167370 78660 0
--------------------------------------- Ionic step 114 -------------------------------------------
RANDOM_SEED = 599167370 79350 0
--------------------------------------- Ionic step 115 -------------------------------------------
RANDOM_SEED = 599167370 80040 0
--------------------------------------- Ionic step 116 -------------------------------------------
RANDOM_SEED = 599167370 80730 0
--------------------------------------- Ionic step 117 -------------------------------------------
RANDOM_SEED = 599167370 81420 0
--------------------------------------- Ionic step 118 -------------------------------------------
RANDOM_SEED = 599167370 82110 0
--------------------------------------- Ionic step 119 -------------------------------------------
RANDOM_SEED = 599167370 82800 0
--------------------------------------- Ionic step 120 -------------------------------------------
--------------------------------------------
Iteration 120( 1) number of electron 512.0000050 magnetization
--------------------------------------------
Iteration 120( 2) number of electron 512.0000050 magnetization
--------------------------------------------
Iteration 120( 3) number of electron 512.0000050 magnetization
--------------------------------------------
Iteration 120( 4) number of electron 511.9999702 magnetization
--------------------------------------------
Iteration 120( 5) number of electron 511.9999701 magnetization
--------------------------------------------
Iteration 120( 6) number of electron 511.9999700 magnetization
--------------------------------------------
Iteration 120( 7) number of electron 511.9999700 magnetization
--------------------------------------------
Iteration 120( 8) number of electron 511.9999701 magnetization
--------------------------------------------
Iteration 120( 9) number of electron 511.9999701 magnetization
--------------------------------------------
Iteration 120( 10) number of electron 511.9999701 magnetization
--------------------------------------------
Iteration 120( 11) number of electron 511.9999701 magnetization
--------------------------------------------
Iteration 120( 12) number of electron 511.9999701 magnetization
--------------------------------------------
Iteration 120( 13) number of electron 511.9999701 magnetization
--------------------------------------------
Iteration 120( 14) number of electron 511.9999701 magnetization
--------------------------------------------
Iteration 120( 15) number of electron 511.9999701 magnetization
--------------------------------------------
Iteration 120( 16) number of electron 511.9999701 magnetization
--------------------------------------------
Iteration 120( 17) number of electron 511.9999701 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -20.2247014 -19.3966774 -46.3020821 -12.1410296 -8.2311171 15.8119015
in kB -24.0647235 -23.0794843 -55.0933623 -14.4462217 -9.7939422 18.8140744
external PRESSURE = -34.0791900 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.68 kB
total pressure = -27.39 kB
Total+kin. -17.711 -15.559 -48.913 -15.119 -8.935 18.959
energy-cutoff : 400.00
volume of cell : 1346.52
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64911 0.65114 1.03433 -1.093327 0.111373 2.414731
2.23229 0.58200 6.13043 -1.366998 -0.219093 -0.941968
4.00058 3.02192 2.56774 0.465958 -0.735984 2.004749
1.62167 2.92969 4.38294 -0.121519 -0.418644 0.940856
4.69217 0.71890 7.83402 1.063510 -0.730443 -0.661922
2.53560 0.86388 13.07575 -1.264862 -0.037856 -1.522330
3.99019 3.21451 9.47956 0.783454 -1.076873 0.744470
1.59272 3.14862 11.32309 2.899987 -0.533857 -1.797414
4.37070 5.55167 1.19501 -0.798820 0.162510 -0.046053
2.03767 5.56426 5.99187 -1.291417 -0.482431 1.441168
3.48948 7.96041 2.65689 0.117243 -1.746896 -1.540964
1.11556 7.82106 4.25597 2.407181 -0.438367 0.209961
4.61677 5.58453 7.73472 0.426183 0.292760 0.567107
2.25235 5.58149 12.93289 -0.996623 -0.776823 0.310068
4.06476 7.97083 9.57706 -1.141159 0.909499 -2.122781
1.62729 8.05081 11.28072 1.122410 -1.837143 0.573511
9.75646 0.71248 1.06531 2.461473 0.345357 1.143607
7.20339 0.79336 6.00745 1.388850 -0.649161 1.064658
9.20673 3.29193 2.70415 -1.788246 -2.271779 0.508828
6.73458 3.18623 4.31983 -3.203826 -0.154351 0.218452
9.79981 0.98259 7.79631 1.092713 -0.404552 -2.757680
7.51154 1.03312 13.19098 0.589028 1.947224 -0.867092
9.26037 3.39456 9.48836 -1.726378 0.501735 0.186665
6.67973 3.29791 11.30534 1.297082 0.913149 -2.076721
9.43136 5.37193 0.86428 0.214447 3.846147 -0.832444
7.08728 5.69955 6.01777 0.512444 -1.543818 0.226201
8.73028 7.89774 2.55441 0.622890 -0.035630 -1.091064
6.30474 8.00234 4.11949 -0.507470 0.296898 3.965431
9.69546 6.00076 7.78819 0.798427 -2.361606 -1.523780
7.17786 5.84237 12.99104 -0.069374 0.173880 0.833415
9.18272 8.38352 9.61804 -1.122015 -1.181623 -2.452544
6.64517 8.21577 11.35421 -0.080293 -1.559972 -2.075303
4.23376 4.63779 2.57060 -0.044912 0.988636 -0.906464
2.29752 2.16366 5.72889 -0.601111 0.343577 -0.510234
4.16730 2.22313 1.13458 1.184141 -0.120613 0.472149
1.63806 4.53372 4.73704 0.723340 1.079555 0.956787
2.49241 2.61557 3.00356 -2.262459 0.436349 0.933042
0.64381 9.68318 0.48721 -0.352374 -1.125738 0.021859
3.27754 4.77642 0.21776 -0.168903 -0.017631 -1.003898
4.32276 4.77738 9.13686 -0.407594 -0.219270 -0.477751
2.18271 2.39315 12.66904 0.521323 0.740587 -0.653263
4.46583 2.28694 8.18075 -0.223010 0.244569 0.000055
1.96991 4.73850 11.45873 0.319308 1.058414 2.455062
2.43471 2.84044 9.83197 -0.440210 0.177808 1.152899
0.57288 9.76113 6.96913 -0.390585 1.376455 0.716655
3.57964 5.26126 6.52512 -0.968185 0.266726 -0.463267
3.56011 9.49269 2.18821 0.793395 1.582069 -0.618841
1.81624 7.14355 5.61771 0.525507 -0.601228 -0.694786
4.04258 7.18725 1.22878 0.165660 -1.471903 1.220880
1.49427 9.45276 4.50978 -0.786896 -1.439822 -0.338264
2.00014 7.26640 2.88419 -0.713156 1.709891 1.358595
0.61186 4.68790 0.31780 1.832280 -0.649244 -1.528162
3.65235 10.31148 13.21573 -0.424237 -0.658102 -0.972692
4.21219 9.58197 9.07128 -0.625310 -1.279005 0.822150
2.21372 7.15954 12.66482 -0.240590 2.269154 -1.973175
4.54607 7.18013 8.19941 -0.062356 -0.924359 -0.108463
1.82886 9.67052 11.41406 -0.219270 0.008601 2.392363
2.46388 7.64540 9.93495 0.896335 0.302462 -0.424015
1.02048 5.36600 7.32964 0.028537 -0.199358 -0.788683
3.25240 9.86184 6.41883 0.690255 -0.055311 1.604340
9.45314 4.85966 2.33564 -0.187384 -2.068067 2.447514
7.30334 2.34893 5.57771 0.044382 -0.100210 0.701997
9.83272 2.28597 1.47609 -1.513682 1.290307 0.869470
6.81195 4.75435 4.68235 0.497407 1.581588 1.023716
7.47771 3.06741 2.92022 3.332999 -0.389218 -1.976460
6.26943 0.49842 0.94150 -0.856164 -0.746308 0.171510
8.23861 4.68704 0.01061 0.186929 0.473982 -0.735176
9.68216 4.89937 9.11372 -0.356534 2.947142 -1.760354
7.34139 2.56091 12.58352 0.540864 -0.781154 0.378871
9.48684 2.52570 8.14449 0.488435 -0.084845 -0.352566
6.55277 4.89039 11.83723 0.459795 -0.100514 -0.345564
7.63830 3.30728 9.88607 -0.264690 -0.109833 1.421537
5.71088 9.97308 7.02347 0.039733 1.278471 -0.599710
8.67862 5.55352 6.47892 -0.043773 0.038892 1.582210
8.86725 9.50631 2.19613 0.550665 -0.200363 -0.040417
6.86962 7.23854 5.58023 -0.640196 0.791517 -1.275870
9.41311 7.05430 1.21553 -1.896768 -0.173143 0.741439
6.52894 9.61709 4.43037 -0.107045 -0.399699 0.574194
7.07780 7.67102 2.81842 3.043526 -1.026734 -2.782247
5.89843 5.31173 0.72638 -0.433754 0.056633 -0.310899
8.27086 9.91994 -0.23902 -0.415697 -0.051292 -0.958206
9.38694 9.90146 9.02763 0.083234 -0.771524 1.716341
7.38018 7.43056 12.55979 0.429652 -1.913129 0.423914
9.38531 7.55126 8.08224 -0.249835 0.465676 2.655377
6.68265 9.70566 11.82185 -0.925790 2.169991 0.679178
7.59236 8.24132 9.99152 -0.271710 -0.477678 0.363866
6.07875 5.02944 7.19710 0.292786 1.839934 -0.422856
8.27504 10.24242 6.44867 -0.649092 -0.738648 0.179875
4.95239 2.53473 4.11692 0.407720 1.963379 0.421137
5.02050 2.69361 10.99057 -0.749404 2.356852 -0.332993
4.60647 7.48810 4.00799 -1.361957 0.870605 3.024800
4.97952 7.46821 11.02243 1.358745 -1.740243 1.489681
10.05051 2.83685 4.26706 0.143982 -0.727288 1.100738
10.22847 2.92421 10.93114 -2.487066 2.205287 2.093644
9.68241 7.59512 4.14998 -2.318250 0.026116 -1.180764
0.01092 7.23987 11.06845 0.326712 -0.727041 -1.294361
10.12346 1.71722 4.38094 -0.149943 0.592030 -0.646430
4.29160 2.89010 4.99392 0.949803 0.208241 -1.140567
10.27220 1.89431 10.88105 0.520085 -2.606450 0.107823
4.62472 3.21270 11.89862 -0.529615 -0.317155 -0.280457
9.47121 6.47949 4.17634 1.039731 0.937574 0.648010
4.29605 7.93591 5.06492 -0.026154 -0.161639 -1.839338
0.18308 6.11446 10.91981 0.267332 1.332032 -0.701026
4.30629 7.48296 11.96408 1.084865 0.012117 -1.231164
5.01011 1.52023 4.41319 -0.021294 -1.665995 -0.390933
9.47865 3.05755 5.25452 1.040429 0.427569 -1.499291
4.84885 1.66568 11.11545 0.019506 -1.694487 0.214608
9.60026 3.14326 11.89395 0.816921 -0.249392 -1.456491
4.48627 6.44807 4.34190 0.173419 -0.314797 -0.717417
9.13469 8.13372 4.96863 0.191772 -0.524634 -0.357292
5.31946 6.33304 10.81983 -1.005030 2.059672 0.391947
9.83223 7.58527 11.91812 -1.328020 0.784930 1.497633
-----------------------------------------------------------------------------------
total drift: -0.017546 -0.024038 -0.019119
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -809.8417379845 eV
energy without entropy= -809.8547226192 energy(sigma->0) = -809.84606620
d Force = 0.6800528E+00[-0.137E+02, 0.150E+02] d Energy = 0.7099476E+00-0.299E-01
d Force = 0.2150024E+03[ 0.184E+03, 0.246E+03] d Ewald = 0.2322900E+03-0.173E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 83490 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 121 -------------------------------------------
RANDOM_SEED = 599167370 84180 0
--------------------------------------- Ionic step 122 -------------------------------------------
RANDOM_SEED = 599167370 84870 0
--------------------------------------- Ionic step 123 -------------------------------------------
RANDOM_SEED = 599167370 85560 0
--------------------------------------- Ionic step 124 -------------------------------------------
RANDOM_SEED = 599167370 86250 0
--------------------------------------- Ionic step 125 -------------------------------------------
RANDOM_SEED = 599167370 86940 0
--------------------------------------- Ionic step 126 -------------------------------------------
RANDOM_SEED = 599167370 87630 0
--------------------------------------- Ionic step 127 -------------------------------------------
RANDOM_SEED = 599167370 88320 0
--------------------------------------- Ionic step 128 -------------------------------------------
RANDOM_SEED = 599167370 89010 0
--------------------------------------- Ionic step 129 -------------------------------------------
RANDOM_SEED = 599167370 89700 0
--------------------------------------- Ionic step 130 -------------------------------------------
--------------------------------------------
Iteration 130( 1) number of electron 511.9999701 magnetization
--------------------------------------------
Iteration 130( 2) number of electron 511.9999701 magnetization
--------------------------------------------
Iteration 130( 3) number of electron 511.9999701 magnetization
--------------------------------------------
Iteration 130( 4) number of electron 512.0000284 magnetization
--------------------------------------------
Iteration 130( 5) number of electron 512.0000283 magnetization
--------------------------------------------
Iteration 130( 6) number of electron 512.0000283 magnetization
--------------------------------------------
Iteration 130( 7) number of electron 512.0000285 magnetization
--------------------------------------------
Iteration 130( 8) number of electron 512.0000285 magnetization
--------------------------------------------
Iteration 130( 9) number of electron 512.0000285 magnetization
--------------------------------------------
Iteration 130( 10) number of electron 512.0000285 magnetization
--------------------------------------------
Iteration 130( 11) number of electron 512.0000285 magnetization
--------------------------------------------
Iteration 130( 12) number of electron 512.0000285 magnetization
--------------------------------------------
Iteration 130( 13) number of electron 512.0000285 magnetization
--------------------------------------------
Iteration 130( 14) number of electron 512.0000285 magnetization
--------------------------------------------
Iteration 130( 15) number of electron 512.0000285 magnetization
--------------------------------------------
Iteration 130( 16) number of electron 512.0000285 magnetization
--------------------------------------------
Iteration 130( 17) number of electron 512.0000285 magnetization
--------------------------------------------
Iteration 130( 18) number of electron 512.0000285 magnetization
--------------------------------------------
Iteration 130( 19) number of electron 512.0000285 magnetization
--------------------------------------------
Iteration 130( 20) number of electron 512.0000285 magnetization
--------------------------------------------
Iteration 130( 21) number of electron 512.0000285 magnetization
--------------------------------------------
Iteration 130( 22) number of electron 512.0000285 magnetization
--------------------------------------------
Iteration 130( 23) number of electron 512.0000285 magnetization
--------------------------------------------
Iteration 130( 24) number of electron 512.0000285 magnetization
--------------------------------------------
Iteration 130( 25) number of electron 512.0000285 magnetization
--------------------------------------------
Iteration 130( 26) number of electron 512.0000285 magnetization
--------------------------------------------
Iteration 130( 27) number of electron 512.0000285 magnetization
--------------------------------------------
Iteration 130( 28) number of electron 512.0000285 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 17.2761694 6.6384603 -5.9503817 -10.9804901 -11.1556258 -2.7673576
in kB 20.6343713 7.9288673 -7.1070376 -13.1149159 -13.3240951 -3.3052862
external PRESSURE = 7.1520670 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.77 kB
total pressure = 13.92 kB
Total+kin. 26.614 15.321 -0.167 -13.660 -12.709 -2.812
energy-cutoff : 400.00
volume of cell : 1341.43
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68073 0.58823 1.04209 -0.623157 3.205449 -1.003033
2.21057 0.53198 6.10305 2.336604 1.281701 -2.597605
4.03303 3.09064 2.67328 -1.854486 -3.364979 -2.424393
1.61178 2.93688 4.46353 1.738542 0.814074 -1.397907
4.73189 0.72838 7.89880 0.104733 0.008740 -1.254507
2.47062 0.89631 12.99532 1.609460 0.029840 2.365737
4.03888 3.17261 9.48949 1.498111 0.986941 -0.932793
1.66808 3.07937 11.17020 -1.651496 1.114331 4.545146
4.35180 5.49941 1.16478 -1.042048 -3.516992 -1.603421
2.05300 5.49639 5.98996 -1.126303 0.767131 -1.439715
3.48729 7.85399 2.54487 0.768486 3.270379 2.473596
1.11152 7.82107 4.16336 0.589018 -0.042255 1.615325
4.60051 5.65512 7.72529 0.457827 -1.494388 1.770483
2.30818 5.52583 12.88489 -1.244520 1.161590 1.863652
4.06941 7.98922 9.45880 0.366054 -0.457125 3.012513
1.63069 7.98026 11.27837 1.293563 0.936494 -1.627321
9.80672 0.67927 1.04951 -0.836365 1.646244 0.860058
7.21664 0.79090 6.12052 -1.837257 -0.614105 -1.607475
9.12463 3.21456 2.65070 2.549125 0.620537 1.651719
6.64965 3.21238 4.32356 1.560254 -0.386354 -0.058732
9.86941 1.01737 7.70965 -2.785106 0.499893 1.262731
7.51791 1.09630 13.15569 1.435433 -0.159186 0.606031
9.18369 3.43157 9.50714 0.948875 2.119855 1.180826
6.73119 3.26831 11.23559 -1.687987 2.828048 2.354390
9.55726 5.48945 0.89418 -0.775928 -0.883189 0.374420
7.12519 5.62692 6.04136 -0.811913 2.049173 -0.110500
8.78705 7.83867 2.54661 -1.529827 1.563806 -3.017462
6.36155 7.93658 4.21492 -2.918708 2.778301 -4.415025
9.79116 5.93099 7.79109 0.109171 0.141534 -3.155339
7.17412 5.85796 13.04509 1.359645 -2.778842 -1.465037
9.16929 8.41467 9.46611 -0.103987 -0.507872 0.690547
6.66497 8.19251 11.29057 3.108576 0.584054 -0.054402
4.24073 4.61258 2.48016 0.037687 3.148370 0.789754
2.33467 2.10991 5.67043 -0.314930 -0.024555 0.901066
4.31340 2.26121 1.22197 0.478874 -1.444393 0.866421
1.74340 4.55622 4.70999 0.065085 -0.091159 0.874553
2.51025 2.74654 3.11057 -0.826954 -0.303243 -0.135099
0.54637 9.50264 0.37761 3.186989 0.389961 -0.864736
3.29264 4.65212 0.16936 0.873447 1.550171 -0.280391
4.46739 4.75101 9.16112 -1.413857 0.249102 -1.489822
2.31991 2.43161 12.57512 -0.300983 0.091786 -0.564074
4.52589 2.36718 8.10668 -0.421620 -1.211417 0.694653
2.00293 4.65307 11.62302 -0.127004 -0.904266 -2.544939
2.45417 2.88681 9.85002 1.372050 -0.689436 -3.167649
0.58516 9.88229 6.92603 -0.963267 -0.142634 1.494879
3.52509 5.36509 6.54460 2.343518 -0.402927 0.791168
3.67437 9.48678 2.14806 -0.755492 -2.105607 1.192870
1.79565 6.98506 5.42685 0.020883 1.111735 -0.055214
4.17804 7.02538 1.38455 -0.675753 1.514571 -1.046696
1.43700 9.41702 4.48901 -0.259738 -0.768175 0.438281
1.95468 7.43787 2.82875 -0.659658 -0.041090 -0.905758
0.70055 4.66860 0.27022 0.357179 -0.113850 0.214696
3.68372 10.25467 13.09425 -0.692701 0.496037 1.392850
4.22664 9.54716 9.13468 -0.590105 1.988146 -0.928852
2.12983 7.12823 12.55607 1.298579 -0.005344 0.315536
4.57866 7.21157 8.15523 -0.231901 -0.232210 -0.550580
1.77277 9.64878 11.55340 -0.722191 -3.243032 -2.427640
2.54943 7.62701 9.88974 -1.123796 0.277535 0.608564
1.11974 5.26662 7.25412 -2.690531 -0.323863 1.657757
3.25484 9.89220 6.46926 0.022327 -0.446132 1.579891
9.51808 4.77704 2.36721 -0.256207 0.010311 -0.356414
7.24803 2.33757 5.63861 -0.703314 1.365895 -0.547525
9.71790 2.29666 1.47591 -0.152701 -1.759924 -1.343830
6.78782 4.83999 4.64041 -0.039460 -0.760543 1.281324
7.57822 3.07865 2.97453 -1.121155 -0.636472 0.186212
6.34158 0.49154 0.99236 -0.906090 -0.690913 -0.903523
8.32459 4.82369 0.03037 -0.381998 0.232914 -0.115105
9.65297 5.06947 9.08528 -0.756373 -3.414352 2.142405
7.38497 2.60134 12.59248 0.258044 -0.177190 -0.876961
9.48367 2.58395 8.18696 0.768001 -1.337002 -1.686122
6.54925 4.82496 11.86934 0.954374 1.089411 0.671680
7.62415 3.46220 9.93352 0.276649 -0.607307 -1.456115
5.73537 9.94838 7.12872 0.072586 1.189843 -0.216198
8.62138 5.52056 6.60413 1.686495 0.004779 0.725853
8.91191 9.45776 2.12742 0.467238 -1.013822 1.566696
6.85819 7.24383 5.47536 2.110449 -4.066122 4.388153
9.43831 7.06227 1.24526 -0.651333 0.616286 0.151632
6.43936 9.54827 4.57271 0.452983 0.491748 0.456792
7.16270 7.67130 2.75162 -0.462902 -0.467901 1.192092
5.83211 5.30672 0.69304 1.060074 0.055588 -0.202239
8.67413 10.41655 13.28518 -2.600517 0.340060 -1.627051
9.39233 9.99004 9.06758 -0.081017 -0.270877 -1.666822
7.54546 7.30374 12.47111 -1.379512 2.314117 -1.627835
9.49389 7.45137 8.19291 0.260098 0.905992 -0.660434
6.43368 9.80241 11.79684 1.089585 -1.504967 -0.231639
7.64059 8.08495 9.89316 -1.959837 0.636843 1.307209
6.14453 5.31461 7.34016 0.378134 0.066718 -1.789065
8.20399 10.16359 6.45662 4.004067 -0.295107 2.283875
5.05799 2.55377 3.94751 0.153477 -0.437571 3.247948
4.97247 2.77573 10.97947 1.146615 0.262872 -0.535134
4.48798 7.53188 4.06620 1.427252 -0.180241 1.877584
5.01991 7.64936 11.10228 -1.943065 -1.139271 -1.038205
10.16864 2.88528 4.19679 -2.902874 1.372166 0.200511
10.08990 2.98190 11.08350 0.776108 4.997466 -1.418135
9.62043 7.60290 4.03489 1.671753 -0.670478 3.095936
-0.02295 7.41866 10.96969 -0.054143 -1.110943 -0.460402
10.19652 1.85831 4.38717 -0.238688 -2.134003 0.265973
4.52384 2.74327 4.93938 0.184438 -0.369006 -0.916788
10.07668 2.03819 11.38737 0.095801 -4.781349 0.525496
4.47509 3.38228 11.73511 -0.086754 -0.297848 0.676639
9.99154 6.57495 4.31276 -0.844553 0.344630 -0.641729
4.24760 7.61032 5.25609 -0.116810 -0.002183 -3.021352
0.03622 6.29512 10.83058 0.108362 0.832591 0.101854
4.51422 8.16925 11.95533 -0.115465 -0.376444 -0.572927
5.11884 1.47685 3.83214 0.254818 -0.559946 0.293885
9.60059 3.32952 5.07423 0.460949 -0.304100 -0.626646
4.96107 1.72568 11.15870 -0.579062 -1.096253 0.550379
9.61232 3.40846 11.99979 0.188408 0.672530 -0.644764
4.67637 6.47565 3.82506 -0.233561 -0.710237 0.632004
8.99899 7.91819 4.92271 0.736217 0.067032 -0.665701
4.93625 6.53816 11.20551 0.052170 0.508210 0.099037
9.72832 7.99217 11.82880 -0.792595 0.292760 0.639120
-----------------------------------------------------------------------------------
total drift: 0.025684 0.025303 0.025629
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -809.6877054240 eV
energy without entropy= -809.7719139220 energy(sigma->0) = -809.71577492
d Force =-0.4800990E+00[-0.182E+02, 0.173E+02] d Energy =-0.1540326E+00-0.326E+00
d Force =-0.2059829E+03[-0.228E+03,-0.183E+03] d Ewald =-0.1848370E+03-0.211E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 90390 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 131 -------------------------------------------
RANDOM_SEED = 599167370 91080 0
--------------------------------------- Ionic step 132 -------------------------------------------
RANDOM_SEED = 599167370 91770 0
--------------------------------------- Ionic step 133 -------------------------------------------
RANDOM_SEED = 599167370 92460 0
--------------------------------------- Ionic step 134 -------------------------------------------
RANDOM_SEED = 599167370 93150 0
--------------------------------------- Ionic step 135 -------------------------------------------
RANDOM_SEED = 599167370 93840 0
--------------------------------------- Ionic step 136 -------------------------------------------
RANDOM_SEED = 599167370 94530 0
--------------------------------------- Ionic step 137 -------------------------------------------
RANDOM_SEED = 599167370 95220 0
--------------------------------------- Ionic step 138 -------------------------------------------
RANDOM_SEED = 599167370 95910 0
--------------------------------------- Ionic step 139 -------------------------------------------
RANDOM_SEED = 599167370 96600 0
--------------------------------------- Ionic step 140 -------------------------------------------
--------------------------------------------
Iteration 140( 1) number of electron 512.0000285 magnetization
--------------------------------------------
Iteration 140( 2) number of electron 512.0000285 magnetization
--------------------------------------------
Iteration 140( 3) number of electron 512.0000285 magnetization
--------------------------------------------
Iteration 140( 4) number of electron 512.0000007 magnetization
--------------------------------------------
Iteration 140( 5) number of electron 512.0000005 magnetization
--------------------------------------------
Iteration 140( 6) number of electron 512.0000004 magnetization
--------------------------------------------
Iteration 140( 7) number of electron 512.0000005 magnetization
--------------------------------------------
Iteration 140( 8) number of electron 512.0000005 magnetization
--------------------------------------------
Iteration 140( 9) number of electron 512.0000004 magnetization
--------------------------------------------
Iteration 140( 10) number of electron 512.0000004 magnetization
--------------------------------------------
Iteration 140( 11) number of electron 512.0000005 magnetization
--------------------------------------------
Iteration 140( 12) number of electron 512.0000004 magnetization
--------------------------------------------
Iteration 140( 13) number of electron 512.0000004 magnetization
--------------------------------------------
Iteration 140( 14) number of electron 512.0000004 magnetization
--------------------------------------------
Iteration 140( 15) number of electron 512.0000004 magnetization
--------------------------------------------
Iteration 140( 16) number of electron 512.0000004 magnetization
--------------------------------------------
Iteration 140( 17) number of electron 512.0000004 magnetization
--------------------------------------------
Iteration 140( 18) number of electron 512.0000004 magnetization
--------------------------------------------
Iteration 140( 19) number of electron 512.0000004 magnetization
--------------------------------------------
Iteration 140( 20) number of electron 512.0000004 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 11.2406420 22.1465754 -8.0090871 -9.2161371 -0.2345840 3.0525579
in kB 13.4930868 26.5843946 -9.6139800 -11.0629035 -0.2815908 3.6642417
external PRESSURE = 10.1545005 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.27 kB
total pressure = 17.42 kB
Total+kin. 19.179 35.029 -1.936 -9.231 0.829 3.149
energy-cutoff : 400.00
volume of cell : 1334.72
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73367 0.64741 1.03795 -3.050803 -4.324381 0.353803
2.24250 0.55252 6.10145 0.057903 -0.538598 1.792262
3.99863 2.99829 2.61970 0.729760 -0.009573 1.190247
1.69548 2.91316 4.43439 -2.096822 -1.698983 1.079577
4.76242 0.69605 7.86830 0.950425 -1.038119 1.041694
2.56910 0.88478 13.02421 -1.717420 -1.976301 -0.074052
4.15899 3.11852 9.42091 -1.225272 -0.886790 0.565853
1.74932 3.10336 11.21340 0.524759 -0.816676 -0.919385
4.37997 5.42164 1.09611 1.427429 0.132803 0.286591
1.94981 5.48287 6.01312 3.040597 1.490314 -0.761448
3.58759 7.87567 2.59454 0.157251 -0.967079 -1.076817
1.11427 7.81434 4.15446 2.163967 -0.164509 -0.251323
4.64124 5.66557 7.76509 -0.549833 1.068808 1.108318
2.27168 5.51091 12.93638 1.038885 1.911894 -1.888494
4.07782 8.01232 9.59567 -0.386899 1.290967 -1.271357
1.70856 7.98072 11.19720 -1.046627 0.550681 2.008420
9.83820 0.70318 0.99943 0.296308 -2.321509 -0.038498
7.25868 0.76247 6.17727 0.960538 1.726369 -2.983367
9.22956 3.16685 2.72355 -0.775282 0.023609 0.804369
6.59689 3.17463 4.31165 1.909837 1.035787 1.399347
9.75150 1.07968 7.77400 1.611292 -1.838781 -1.405211
7.57905 1.05102 13.11485 0.392081 1.280906 -1.491116
9.21910 3.53553 9.54082 -0.580620 -1.725541 -0.147970
6.70280 3.29040 11.28311 0.911435 1.555306 0.158831
9.61969 5.53132 0.92484 -1.773125 -2.827123 1.028543
7.16055 5.66830 6.10846 0.514434 -0.800856 0.640301
8.79266 7.88646 2.48755 -0.923284 -1.660469 -0.373924
6.25577 7.95912 4.11002 3.618211 0.596865 4.065850
9.76057 5.89905 7.78687 0.134957 1.976284 0.809526
7.26505 5.78623 13.02482 -0.358743 0.627753 -1.680695
9.15264 8.36052 9.51580 -1.596010 -0.104001 -0.861407
6.70794 8.13670 11.30857 -2.268623 0.492544 -1.914031
4.26364 4.66364 2.54455 -0.687736 -1.593487 -0.634485
2.38521 2.08560 5.71430 0.064395 2.262091 -1.387789
4.39108 2.10089 1.29087 -1.223230 5.631969 0.948022
1.75219 4.48190 4.74325 0.221729 1.223342 0.869703
2.43090 2.73183 3.00856 0.101362 -0.260836 -0.785932
0.69168 9.47748 0.44574 0.164853 0.744717 0.009482
3.44703 4.77379 -0.04330 -0.746344 -0.936147 0.016812
4.38391 4.67959 9.05955 -0.060985 0.492171 -0.042066
2.33509 2.38230 12.60480 -0.153865 1.829680 -0.803129
4.48034 2.25904 8.08491 0.431258 0.714308 -0.259887
1.95685 4.65847 11.59762 0.754980 0.630504 -0.657618
2.51695 2.79832 9.74255 0.518792 0.552417 1.282344
0.98695 0.35235 7.08785 0.124824 0.240139 1.016069
3.53041 5.37813 6.62439 -0.888314 -0.191262 -0.989527
3.68108 9.42350 2.13486 1.011771 0.362135 0.431820
1.78853 7.00782 5.40162 0.670763 -1.160170 0.964846
4.12640 6.98567 1.27095 -0.701686 1.203645 0.982593
1.41374 9.37124 4.57556 -0.039751 -0.603112 -1.133968
1.96900 7.56126 2.72680 -0.184557 -0.097099 1.305359
0.69780 4.53694 0.25848 0.714074 -0.078626 1.139174
3.61308 10.24874 13.24190 1.857049 -0.160826 0.119144
4.18313 9.64633 9.19169 -0.061264 -0.769954 -0.639001
2.31467 7.11746 12.50705 -0.751173 -0.185395 -0.241688
4.56662 7.26268 8.23902 -0.435657 -1.110117 0.025145
1.75139 9.62163 11.51258 0.469406 -1.077172 -0.021898
2.47816 7.67734 9.85559 1.037100 -0.292545 -1.570954
1.03798 5.22127 7.26095 -0.814637 -0.405466 0.888495
3.25284 9.80334 6.57271 -0.965168 -0.803567 -0.656658
9.48687 4.77960 2.42390 0.327577 -0.398238 -1.196405
7.12472 2.30935 5.59009 0.591972 -0.450862 1.557124
9.65431 2.20211 1.44756 -0.340319 1.941246 0.299362
6.86484 4.79904 4.76513 -0.822976 -2.252537 -0.123669
7.63137 2.98935 3.08578 0.079449 -0.258311 -1.473614
6.25798 0.48659 0.83673 2.868548 -1.087740 -0.117486
8.38899 5.00667 -0.00399 1.584219 -1.231601 0.651850
9.58511 5.01946 9.10647 0.478956 0.694231 0.602120
7.48547 2.61135 12.56647 0.014944 -1.145202 -0.303682
9.54467 2.60433 8.14517 -0.801119 1.855861 1.259724
6.67762 4.83664 11.83253 -0.007922 1.077131 0.866258
7.59995 3.52320 9.91125 0.404183 -1.259959 -0.137854
5.84843 10.03050 7.15797 -2.641819 -0.048281 2.452022
8.67529 5.46800 6.72916 -1.270626 -0.532630 -1.773780
8.92855 9.42527 2.13833 0.329562 1.749041 -1.048030
6.92115 7.10683 5.58194 -0.640829 4.081530 -3.050280
9.55339 7.07237 1.16246 -1.334928 2.800812 1.814810
6.43247 9.54183 4.67100 -0.126598 -2.160914 -2.085662
7.14135 7.53384 2.79766 0.910597 0.545438 -0.480868
5.96173 5.27710 0.72586 -0.793977 -0.195224 0.101091
8.71959 10.38187 13.14029 -0.572434 0.237520 0.777100
9.31364 9.89729 8.99542 -0.435498 0.283213 0.151729
7.55982 7.26485 12.33072 -0.380689 -0.233560 1.077914
9.60094 7.48960 8.23072 0.130176 -1.614354 -1.050724
6.47000 9.73126 11.76675 1.058798 -0.604486 0.299409
7.51034 8.06693 9.85152 0.741384 0.514444 0.501611
6.19772 5.54666 7.41123 0.149722 -1.470417 -0.602733
8.32226 10.08737 6.38359 0.594069 0.428579 1.359992
5.02457 2.36681 4.04459 -1.326173 0.586312 -1.328035
5.01611 2.67988 11.03222 0.880978 -0.970908 -1.643321
4.59324 7.50929 4.16160 -4.102356 1.017148 -1.663625
4.86386 7.61052 11.15862 2.672668 -1.874192 -1.249271
10.06038 2.75327 4.30363 1.713949 3.491239 -1.083363
10.20227 3.05705 11.03964 -0.558373 1.566450 -0.008072
9.67821 7.59795 4.02667 -2.260367 0.242870 1.690263
-0.02302 7.56490 11.02167 -1.329489 0.481489 1.679944
10.02302 1.80225 4.67045 -0.243222 -2.982652 0.569681
4.40271 2.48228 4.94110 0.201477 -0.156241 0.171287
10.13383 2.01552 11.24073 -0.129258 -1.213721 0.128359
4.34746 3.30402 11.56144 -0.497976 0.720299 1.737216
9.69129 6.51634 4.26887 0.154645 0.330376 -0.140699
3.84122 8.08850 4.80400 1.606702 -0.837310 0.192465
9.93781 6.98736 11.19712 0.100691 -0.541530 0.028768
4.20533 8.02658 11.86711 -0.350264 0.619949 1.495688
5.26949 1.29915 3.87128 -0.113305 0.379188 0.274827
9.50038 3.35560 5.03785 0.212276 0.196563 0.076713
5.00373 1.61951 11.38760 -0.522769 0.676206 -0.580321
9.79301 3.59619 11.94414 -0.008553 -0.393515 -0.681175
4.58032 6.44374 4.29786 -0.460659 -0.777892 0.356141
9.10781 8.11235 4.93600 0.883746 -0.836729 -1.682698
4.73176 6.47309 11.16188 0.289549 1.152916 0.216993
9.63059 8.60084 11.72520 0.582708 -0.361685 -0.239537
-----------------------------------------------------------------------------------
total drift: 0.009742 0.002299 0.014403
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.2876005785 eV
energy without entropy= -811.3511983931 energy(sigma->0) = -811.30879985
d Force = 0.1996965E+01[-0.147E+02, 0.187E+02] d Energy = 0.1599895E+01 0.397E+00
d Force = 0.6310056E+02[ 0.348E+02, 0.914E+02] d Ewald = 0.9037837E+02-0.273E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 97290 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 141 -------------------------------------------
RANDOM_SEED = 599167370 97980 0
--------------------------------------- Ionic step 142 -------------------------------------------
RANDOM_SEED = 599167370 98670 0
--------------------------------------- Ionic step 143 -------------------------------------------
RANDOM_SEED = 599167370 99360 0
--------------------------------------- Ionic step 144 -------------------------------------------
RANDOM_SEED = 599167370 100050 0
--------------------------------------- Ionic step 145 -------------------------------------------
RANDOM_SEED = 599167370 100740 0
--------------------------------------- Ionic step 146 -------------------------------------------
RANDOM_SEED = 599167370 101430 0
--------------------------------------- Ionic step 147 -------------------------------------------
RANDOM_SEED = 599167370 102120 0
--------------------------------------- Ionic step 148 -------------------------------------------
RANDOM_SEED = 599167370 102810 0
--------------------------------------- Ionic step 149 -------------------------------------------
RANDOM_SEED = 599167370 103500 0
--------------------------------------- Ionic step 150 -------------------------------------------
--------------------------------------------
Iteration 150( 1) number of electron 512.0000004 magnetization
--------------------------------------------
Iteration 150( 2) number of electron 512.0000004 magnetization
--------------------------------------------
Iteration 150( 3) number of electron 512.0000004 magnetization
--------------------------------------------
Iteration 150( 4) number of electron 512.0000165 magnetization
--------------------------------------------
Iteration 150( 5) number of electron 512.0000166 magnetization
--------------------------------------------
Iteration 150( 6) number of electron 512.0000167 magnetization
--------------------------------------------
Iteration 150( 7) number of electron 512.0000167 magnetization
--------------------------------------------
Iteration 150( 8) number of electron 512.0000166 magnetization
--------------------------------------------
Iteration 150( 9) number of electron 512.0000166 magnetization
--------------------------------------------
Iteration 150( 10) number of electron 512.0000166 magnetization
--------------------------------------------
Iteration 150( 11) number of electron 512.0000166 magnetization
--------------------------------------------
Iteration 150( 12) number of electron 512.0000166 magnetization
--------------------------------------------
Iteration 150( 13) number of electron 512.0000166 magnetization
--------------------------------------------
Iteration 150( 14) number of electron 512.0000166 magnetization
--------------------------------------------
Iteration 150( 15) number of electron 512.0000166 magnetization
--------------------------------------------
Iteration 150( 16) number of electron 512.0000166 magnetization
--------------------------------------------
Iteration 150( 17) number of electron 512.0000166 magnetization
--------------------------------------------
Iteration 150( 18) number of electron 512.0000166 magnetization
--------------------------------------------
Iteration 150( 19) number of electron 512.0000166 magnetization
--------------------------------------------
Iteration 150( 20) number of electron 512.0000166 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 12.6451615 9.7339200 -20.7302444 -18.7061755 -11.9586317 11.7223452
in kB 15.2203649 11.7162454 -24.9519855 -22.5157123 -14.3940224 14.1096160
external PRESSURE = 0.6615416 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.11 kB
total pressure = 7.77 kB
Total+kin. 21.861 19.093 -17.645 -22.462 -14.885 13.730
energy-cutoff : 400.00
volume of cell : 1331.10
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67365 0.62896 1.09576 1.117346 0.893849 2.600973
2.27226 0.54708 6.15289 0.669321 1.435233 -1.470191
4.03421 2.95781 2.63844 1.258409 -0.043534 -0.278849
1.69272 2.80515 4.43419 -0.163877 2.889603 -2.475243
4.77621 0.62015 7.87384 0.390298 0.220779 -2.268619
2.61850 0.85109 13.07864 -2.501688 0.632406 -2.357682
4.16934 3.03604 9.39097 -1.044300 0.990606 0.684241
1.81356 3.11804 11.14752 -2.876287 1.091230 0.956804
4.42041 5.40468 1.10447 0.202817 -0.289904 -0.965018
2.07010 5.52286 6.05099 -1.288002 -2.164238 1.098340
3.62184 7.80908 2.56358 -1.960020 -0.170850 1.163425
1.21914 7.76293 4.19626 -1.889372 -0.007195 -1.610774
4.68052 5.66598 7.83179 -1.792984 0.195434 -0.553874
2.36738 5.56720 12.85206 -2.713602 -1.649281 -1.111272
4.05406 8.06780 9.54064 -0.162075 -3.619997 1.624776
1.59592 7.94285 11.14267 1.206112 -0.095659 0.008894
9.88080 0.65463 0.95001 -0.944958 1.511058 0.741959
7.28614 0.71865 6.10124 0.037588 -1.102453 0.296124
9.25766 3.09326 2.68266 -1.704277 0.758566 -0.159859
6.66492 3.10063 4.31252 -1.810122 -1.659890 1.152434
9.77839 1.05689 7.74566 0.882984 -2.276454 0.372086
7.57975 1.06861 13.07687 -0.148698 -0.666526 -1.634290
9.14563 3.44295 9.50875 1.244635 1.056391 -2.064492
6.67684 3.33112 11.22642 0.968526 0.721229 1.407394
9.63689 5.48709 0.94354 -0.877570 2.004657 -1.776890
7.09865 5.74319 6.09543 1.326558 -2.640370 0.619046
8.74835 7.85459 2.51297 2.257384 1.334058 -0.671098
6.39239 7.89725 4.15221 -2.891799 0.597977 -2.048519
9.74790 5.87659 7.85801 -0.184334 -0.725578 -0.896697
7.29615 5.85486 13.02677 0.178837 0.155730 0.012243
9.07361 8.25478 9.49088 1.497697 0.759851 -0.230721
6.62135 8.12898 11.18245 2.759907 -1.369910 -0.768427
4.27628 4.53980 2.44855 -0.277863 1.144008 0.412121
2.48563 2.14586 5.63149 0.486804 -2.275573 1.915464
4.36887 2.30729 1.14074 0.783871 -2.536571 0.681347
1.76410 4.46682 4.78958 0.353326 -0.312555 0.745582
2.53636 2.69186 2.95448 -4.429852 -0.558372 1.686517
0.76265 9.48641 0.50050 0.689370 0.340555 -0.483970
3.84716 5.33272 13.43226 0.326292 0.034756 0.693401
4.40282 4.58349 8.94372 -0.544214 -0.744459 1.589342
2.24924 2.48773 12.62676 1.324759 -2.596265 0.237948
4.51387 2.21424 8.01586 -0.163982 0.014463 0.582272
2.06392 4.76891 11.35333 0.471188 -0.303574 1.975400
2.56652 2.75881 9.78204 1.118095 -0.583364 -1.071069
1.07953 0.56880 7.14519 -1.575100 -0.434648 1.834869
3.59691 5.55414 6.63060 -0.665355 -0.771146 -0.962066
3.64025 9.38831 2.26101 1.614519 2.432035 -1.609669
1.72384 6.96119 5.45676 1.550284 -0.379451 1.659453
4.10715 6.99319 1.25039 0.049564 -0.447081 0.089184
1.45683 9.35005 4.60085 -0.184718 -0.648883 -0.678942
1.94485 7.47190 2.70495 0.757939 0.143774 1.659964
0.78481 4.50303 0.37647 3.507814 1.226578 -2.201034
3.31993 9.58238 -0.21393 -0.975536 -0.230125 -2.226278
4.16808 9.57995 9.12031 0.258413 1.370791 0.599487
2.20485 7.10435 12.42749 0.229965 0.658389 0.165965
4.57665 7.19238 8.26011 -0.097034 1.555140 1.145948
1.80939 9.52410 11.51972 0.791447 1.495666 1.169029
2.48354 7.67847 9.74362 -1.379029 0.152220 0.988739
1.03241 5.09448 7.35148 1.427251 0.772201 -1.795649
3.15730 9.59009 6.60896 2.295915 0.464945 1.348446
9.56894 4.69924 2.28680 -0.919833 -1.972346 3.207308
7.15115 2.17120 5.57424 0.324093 2.331296 -0.138121
9.64583 2.24833 1.36144 0.418883 -0.685382 -0.394086
6.91077 4.56791 4.88621 -0.295528 3.341297 1.389035
7.57863 2.92204 3.02039 1.985356 0.009887 -1.651974
6.27361 0.31021 0.80055 -0.896969 0.318480 0.725226
8.45480 4.95150 -0.06529 0.260606 -0.161112 0.268554
9.62096 5.00411 9.22002 -0.859148 0.124461 -0.256799
7.46796 2.53599 12.43758 -0.476421 0.559898 -0.318850
9.56054 2.55596 8.12887 -1.226473 2.634912 1.349482
6.67603 4.91484 11.86986 -0.341109 -2.013619 -1.371226
7.56791 3.32882 9.84687 -1.164901 -0.164796 0.059635
5.90384 10.10730 7.23338 -1.445388 -0.707209 -0.281070
8.57012 5.33998 6.80513 -0.202009 1.420938 -0.887189
8.87994 9.47816 2.02862 -0.411687 -1.908860 1.919740
6.85141 7.24622 5.48944 1.853801 -2.861824 3.262774
9.51127 7.19353 1.17178 -0.693839 -2.592160 0.528729
6.39944 9.48528 4.56616 0.701940 -0.488008 -0.389606
7.22630 7.42082 2.81944 -1.506491 0.380496 -0.142266
5.97731 5.25766 0.75795 0.692773 0.076703 -0.551004
9.17169 0.91436 13.31473 0.071052 -0.754901 -0.327899
9.15139 9.80246 8.94501 0.706233 0.802864 -0.359155
7.45441 7.32144 12.37133 -0.480305 0.486866 -0.344493
9.62843 7.47734 8.14486 -0.139545 -0.667980 0.426460
6.58464 9.60297 11.72802 0.630047 2.979230 0.949525
7.53323 8.00749 9.73400 -3.131423 -0.584058 1.765419
6.17030 5.44814 7.41889 1.950834 -0.144257 -2.114372
8.33738 10.06871 6.40214 0.110345 -0.351176 -0.184458
4.88669 2.28716 4.07150 1.882428 2.215045 1.823365
5.00434 2.62978 11.03758 -0.222523 0.372958 -1.710781
4.52961 7.53341 4.15142 0.543590 -0.981417 -0.902422
4.96477 7.53297 11.13392 -1.332749 1.797573 -0.204299
10.12591 2.61046 4.19587 1.275930 1.993336 0.376247
10.10270 3.06104 10.92767 2.938880 2.729719 0.064265
9.59658 7.52737 4.13323 -0.361662 1.142642 0.200129
10.02310 8.00428 11.09403 -1.215554 1.858779 0.050089
0.06687 1.16830 4.51859 -0.430102 -1.605362 -0.051957
4.30151 2.30861 5.10737 1.312550 0.089822 -2.323097
9.99022 2.05801 10.97210 -0.156127 -3.695834 1.077364
4.47363 3.06699 11.87108 -0.580591 0.646654 0.261349
9.55751 6.42912 4.35052 0.467998 0.523607 -0.416161
4.37325 8.36206 4.83725 -0.896877 0.150718 0.288074
9.87461 7.10317 11.66751 -0.265212 -0.880897 -0.387224
4.60434 8.01616 12.11630 -0.004141 -0.582708 -1.386803
5.23604 1.30873 3.83615 0.165173 -1.203806 0.102610
9.68843 3.11192 5.07087 -0.342758 -0.027040 0.083127
4.66776 1.58378 11.05092 1.159547 -0.344446 0.298160
9.61856 3.59885 11.72490 -0.208879 0.000854 0.882483
4.20031 6.56909 4.64206 0.736876 0.856917 -0.492675
8.94764 7.94969 5.01247 1.434528 -0.154281 -1.431357
5.11260 6.49057 11.32718 -0.625285 -1.124487 -0.365285
9.64186 8.78466 11.88783 0.471034 -0.934066 -1.513320
-----------------------------------------------------------------------------------
total drift: 0.049551 0.004199 0.009226
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -809.6437491763 eV
energy without entropy= -809.6733069205 energy(sigma->0) = -809.65360176
d Force =-0.1473909E+01[-0.184E+02, 0.154E+02] d Energy =-0.1643851E+01 0.170E+00
d Force = 0.1137638E+03[ 0.782E+02, 0.149E+03] d Ewald = 0.1302443E+03-0.165E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 104190 0
maximum distance moved by ions : 0.18E-01
--------------------------------------- Ionic step 151 -------------------------------------------
--------------------------------------------
Iteration 151( 1) number of electron 512.0000168 magnetization
--------------------------------------------
Iteration 151( 2) number of electron 512.0000169 magnetization
--------------------------------------------
Iteration 151( 3) number of electron 512.0000169 magnetization
--------------------------------------------
Iteration 151( 4) number of electron 512.0000169 magnetization
--------------------------------------------
Iteration 151( 5) number of electron 512.0000169 magnetization
--------------------------------------------
Iteration 151( 6) number of electron 512.0000169 magnetization
--------------------------------------------
Iteration 151( 7) number of electron 512.0000169 magnetization
--------------------------------------------
Iteration 151( 8) number of electron 512.0000169 magnetization
--------------------------------------------
Iteration 151( 9) number of electron 512.0000169 magnetization
--------------------------------------------
Iteration 151( 10) number of electron 512.0000169 magnetization
--------------------------------------------
Iteration 151( 11) number of electron 512.0000169 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 13.4225682 2.7549221 -26.4959794 -16.1888329 -12.9702509 9.1960540
in kB 16.1577490 3.3163057 -31.8951914 -19.4877086 -15.6132607 11.0699778
external PRESSURE = -4.1403789 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.72 kB
total pressure = 3.58 kB
Total+kin. 24.158 10.263 -23.687 -18.838 -15.736 10.490
energy-cutoff : 400.00
volume of cell : 1330.96
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66696 0.63333 1.10696 0.648367 0.503220 2.002802
2.29070 0.55986 6.15760 0.168992 0.783001 -1.821690
4.02434 2.96597 2.65707 2.673348 -0.381592 -1.468992
1.68579 2.80277 4.42972 0.504927 2.907670 -1.989049
4.76343 0.62157 7.87793 1.266636 0.127797 -2.937108
2.61630 0.85088 13.08319 -2.082933 0.623207 -2.885670
4.15744 3.03242 9.39164 -0.393729 0.720300 0.169013
1.80691 3.12448 11.13772 -2.203220 0.325782 1.103621
4.42679 5.39091 1.09766 -0.276464 -0.002992 -0.882371
2.08561 5.51433 6.06642 -2.011742 -1.741724 0.202572
3.62677 7.80965 2.56746 -2.000968 -1.424622 0.912532
1.22308 7.76425 4.20043 -1.866350 -0.384606 -1.949958
4.67855 5.65274 7.83405 -1.437047 0.655198 -0.752391
2.35803 5.57717 12.84015 -2.020703 -2.404946 -0.665963
4.03783 8.06013 9.54625 -0.023981 -3.242237 0.729326
1.58324 7.93986 11.14000 0.960150 -0.314211 0.138546
9.88707 0.65049 0.94208 -1.248923 1.185327 1.022025
7.28542 0.70157 6.09225 0.542670 -0.179696 0.390220
9.26363 3.07276 2.68640 -1.781950 1.325803 -0.812612
6.66868 3.09553 4.31892 -1.481644 -1.683990 1.059033
9.78680 1.05935 7.74398 0.570414 -3.458909 -0.279060
7.57471 1.06287 13.07157 -0.586859 -0.556819 -1.265273
9.14333 3.43751 9.49283 1.165774 0.608860 -1.011880
6.68160 3.32896 11.22431 0.512520 0.772343 1.374188
9.63941 5.49112 0.91984 -0.975279 1.535602 -0.107748
7.09444 5.73833 6.09437 1.464169 -2.951436 0.792831
8.75134 7.85446 2.51461 1.737052 1.135162 -0.188355
6.38965 7.88217 4.14103 -2.559505 1.110982 -0.651942
9.75296 5.85915 7.86280 -0.386006 -0.088575 -1.533264
7.29736 5.86012 13.01852 0.319401 0.040135 0.302915
9.06879 8.24400 9.49178 1.724204 1.300375 -0.787247
6.61675 8.12576 11.15992 2.674052 -0.788633 -0.351776
4.26494 4.53807 2.44524 -0.148543 1.300577 0.457193
2.50607 2.13922 5.62874 0.228752 -1.864814 1.400129
4.38469 2.31223 1.10749 0.372579 -2.257034 1.765865
1.75718 4.46502 4.78654 0.401367 -0.352065 0.976485
2.55149 2.70729 2.96422 -5.566410 -0.870230 1.792151
0.78614 9.49293 0.51255 0.010675 0.237823 -0.260511
3.49768 4.78216 -0.12639 0.247370 -0.025455 0.494805
4.40415 4.58038 8.94902 -0.651119 -0.830692 1.647435
2.26208 2.49282 12.63305 1.120413 -2.513988 -0.113453
4.52025 2.21557 7.99602 -0.363461 0.284214 0.884383
2.08723 4.76072 11.33542 0.233552 -0.040240 2.070179
2.57154 2.75115 9.76755 0.546269 -0.506220 -0.682530
1.08710 0.57575 7.14887 -1.272774 -0.393147 1.587298
3.59540 5.55648 6.62211 -0.015055 -0.833922 -0.575699
3.64464 9.36529 2.28556 1.602615 3.626553 -2.196905
1.71655 6.95429 5.45314 1.711073 -0.877004 2.044628
4.10915 6.98131 1.23816 -0.061129 -0.172185 0.535858
1.46497 9.33372 4.59203 0.007409 0.272455 0.010693
1.93374 7.45313 2.70413 1.149843 0.259872 1.639080
0.80338 4.52296 0.39020 3.446977 1.100943 -2.439631
3.65922 10.11869 13.32936 -0.565036 0.057083 -1.478461
4.16380 9.58593 9.11126 0.166741 0.550514 1.273299
2.20978 7.09537 12.42704 -0.059853 1.435578 -0.351136
4.57976 7.19060 8.25337 -0.278013 1.432081 1.335612
1.81071 9.50424 11.50500 0.799972 2.138817 1.655251
2.46160 7.68217 9.73821 -1.220696 0.048001 0.916748
1.04587 5.09380 7.35478 1.130620 0.652570 -1.487185
3.15376 9.55951 6.61753 2.267911 0.641078 1.316869
9.57172 4.69815 2.29334 -0.913242 -1.739051 2.308952
7.16866 2.17809 5.58523 0.318581 1.937070 -0.124374
9.65219 2.24827 1.34036 0.395763 -0.761748 -0.154655
6.91699 4.56069 4.90028 -0.358626 3.197759 1.072090
7.58406 2.90087 3.01665 1.894570 0.063457 -1.361205
6.25588 0.30287 0.80512 -0.348504 0.312096 0.328643
8.46573 4.93325 -0.06840 -0.334995 0.051574 -0.171454
9.60735 5.00526 9.22310 -0.765417 -0.129500 -0.053420
7.46514 2.52990 12.42257 -0.348214 0.369326 -0.034997
9.55267 2.53085 8.13208 -1.326289 3.879213 1.572719
6.66450 4.90602 11.88114 -0.195506 -1.822235 -1.430250
7.55907 3.30480 9.84240 -0.644018 0.002913 -0.127829
5.91810 10.10236 7.21189 -2.484011 -0.753819 0.491035
8.55844 5.33752 6.80552 0.375578 1.367951 -0.551625
8.86082 9.46095 2.02650 -0.098285 -1.130284 1.273934
6.85687 7.22527 5.50426 1.399056 -1.704956 1.992528
9.49874 7.19605 1.18832 -0.457351 -2.882387 -0.024363
6.38512 9.50159 4.56628 0.691587 -1.611572 -1.090876
7.21907 7.40651 2.82558 -0.948771 0.363335 -0.453684
5.97630 5.24831 0.75629 1.173137 0.063069 -0.771987
9.16056 0.91128 13.30757 0.625196 -0.754072 -0.001378
9.13189 9.81092 8.93640 0.770642 0.106760 0.034330
7.44197 7.33412 12.36644 -0.425819 0.063092 -0.205726
9.62944 7.47843 8.12940 -0.165243 -0.927638 0.759700
6.60115 9.60304 11.71870 0.497248 2.661440 0.759351
7.53152 8.00900 9.73845 -3.173344 -0.722610 1.485355
6.17294 5.43519 7.41461 1.452411 -0.157365 -1.830730
8.34144 10.05357 6.39323 0.354174 -0.206503 -0.033172
4.89651 2.29577 4.07253 2.841086 2.699889 -0.097632
5.01349 2.61726 11.01954 -0.903245 3.125278 -0.283133
4.54116 7.54573 4.16654 0.583986 1.643561 -1.261893
4.95916 7.54642 11.10852 -0.802588 -0.569297 -0.080955
10.14279 2.60433 4.18189 1.628257 0.807438 -0.376355
10.13109 3.04845 10.93266 0.311332 -0.473134 1.744166
9.60115 7.53703 4.13613 -0.101004 0.656179 0.096916
9.99252 8.01059 11.11431 -0.393787 0.730775 -0.783046
0.08730 1.14278 4.46318 -0.533401 -1.014532 0.057725
4.36088 2.34364 5.01783 0.025766 0.094483 -0.054653
9.87727 1.93489 11.03635 0.860956 1.119376 0.472739
4.37985 3.07714 11.86966 0.797121 -0.317702 -1.163147
9.57004 6.42916 4.36117 0.429597 0.800397 -0.504725
4.38788 8.48285 4.81490 -0.679495 -1.596362 -0.464331
9.87425 7.06882 11.64036 -0.291966 -0.607663 -0.431400
4.57293 8.00500 12.04544 -0.188240 -0.002023 -0.457386
5.26093 1.33209 3.87687 0.326509 -1.787576 -0.125475
9.70485 3.12179 5.00430 -0.841514 0.261564 1.114053
4.76383 1.60461 11.03370 0.514820 -2.200690 0.413301
9.64889 3.62369 11.82811 0.680171 -1.024878 -1.205231
4.27291 6.59357 4.58521 0.016878 -0.392760 0.605545
9.01893 7.96335 5.03086 0.926397 -0.029028 -1.189352
5.17391 6.47108 11.41064 -1.046994 0.588094 -1.094831
9.61291 8.74607 11.87163 0.106961 -0.186269 -0.651155
-----------------------------------------------------------------------------------
total drift: 0.065337 0.017371 0.012384
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.0105437690 eV
energy without entropy= -810.0365936425 energy(sigma->0) = -810.01922706
d Force = 0.3835714E+00[-0.121E+01, 0.197E+01] d Energy = 0.3667946E+00 0.168E-01
d Force = 0.3473485E+02[ 0.300E+02, 0.395E+02] d Ewald = 0.3542874E+02-0.694E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 104880 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 152 -------------------------------------------
RANDOM_SEED = 599167370 105570 0
--------------------------------------- Ionic step 153 -------------------------------------------
RANDOM_SEED = 599167370 106260 0
--------------------------------------- Ionic step 154 -------------------------------------------
RANDOM_SEED = 599167370 106950 0
--------------------------------------- Ionic step 155 -------------------------------------------
RANDOM_SEED = 599167370 107640 0
--------------------------------------- Ionic step 156 -------------------------------------------
RANDOM_SEED = 599167370 108330 0
--------------------------------------- Ionic step 157 -------------------------------------------
RANDOM_SEED = 599167370 109020 0
--------------------------------------- Ionic step 158 -------------------------------------------
RANDOM_SEED = 599167370 109710 0
--------------------------------------- Ionic step 159 -------------------------------------------
RANDOM_SEED = 599167370 110400 0
--------------------------------------- Ionic step 160 -------------------------------------------
RANDOM_SEED = 599167370 111090 0
--------------------------------------- Ionic step 161 -------------------------------------------
--------------------------------------------
Iteration 161( 1) number of electron 512.0000169 magnetization
--------------------------------------------
Iteration 161( 2) number of electron 512.0000169 magnetization
--------------------------------------------
Iteration 161( 3) number of electron 512.0000169 magnetization
--------------------------------------------
Iteration 161( 4) number of electron 511.9999906 magnetization
--------------------------------------------
Iteration 161( 5) number of electron 511.9999906 magnetization
--------------------------------------------
Iteration 161( 6) number of electron 511.9999906 magnetization
--------------------------------------------
Iteration 161( 7) number of electron 511.9999906 magnetization
--------------------------------------------
Iteration 161( 8) number of electron 511.9999906 magnetization
--------------------------------------------
Iteration 161( 9) number of electron 511.9999906 magnetization
--------------------------------------------
Iteration 161( 10) number of electron 511.9999906 magnetization
--------------------------------------------
Iteration 161( 11) number of electron 511.9999906 magnetization
--------------------------------------------
Iteration 161( 12) number of electron 511.9999906 magnetization
--------------------------------------------
Iteration 161( 13) number of electron 511.9999906 magnetization
--------------------------------------------
Iteration 161( 14) number of electron 511.9999906 magnetization
--------------------------------------------
Iteration 161( 15) number of electron 511.9999906 magnetization
--------------------------------------------
Iteration 161( 16) number of electron 511.9999906 magnetization
--------------------------------------------
Iteration 161( 17) number of electron 511.9999906 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 4.1454349 11.6517130 -29.7541443 -1.7019297 -6.0637054 13.3543186
in kB 4.9946588 14.0386551 -35.8495073 -2.0505830 -7.3059017 16.0900525
external PRESSURE = -5.6053978 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.10 kB
total pressure = 1.50 kB
Total+kin. 12.362 20.158 -28.030 -3.262 -6.548 16.091
energy-cutoff : 400.00
volume of cell : 1329.76
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62596 0.61755 1.15479 1.068804 -1.166811 -1.598146
2.37383 0.59857 6.19367 -0.814466 -2.578237 -0.430724
4.03001 2.95084 2.65862 -1.023475 -0.293371 -1.598438
1.70556 2.91636 4.45354 -0.256591 -2.771883 -0.204813
4.79686 0.59392 7.81215 -2.008743 0.106179 2.960219
2.52713 0.86915 12.99134 1.249581 0.070482 1.549340
4.11699 2.97958 9.35049 0.604784 0.903548 0.441792
1.71983 3.15095 11.11526 2.429982 -0.670086 0.848967
4.44574 5.35804 1.03144 0.423147 1.209114 -1.158382
2.03914 5.45821 6.05289 1.444991 -0.424181 1.664801
3.54033 7.68376 2.51530 0.775393 3.323337 1.326618
1.14602 7.68507 4.16253 3.810005 2.303688 1.886435
4.63688 5.64064 7.80656 -1.345623 -2.361620 1.540023
2.37394 5.58543 12.72050 -2.083613 1.568104 -0.403723
3.97526 7.94555 9.46259 -2.568818 3.163494 1.261028
1.50353 7.97569 11.15532 -0.411678 2.335944 0.157304
9.90304 0.60018 0.94318 -0.285830 0.991296 -1.373247
7.34079 0.61700 6.06041 -0.180171 0.747007 0.412088
9.24601 3.05791 2.65911 1.256178 0.425264 -0.719223
6.74735 3.00994 4.39901 2.726872 1.850665 -0.605080
9.80087 0.97918 7.73678 1.955490 1.052882 -0.046525
7.52365 0.98262 12.98935 1.307898 1.542229 1.347119
9.11194 3.45642 9.51779 0.469241 -1.391010 0.285631
6.71042 3.36310 11.24449 1.011983 0.093667 -0.699428
9.64753 5.50089 0.83295 -0.499108 -2.355242 1.435807
7.19352 5.61191 6.22681 -1.574219 1.743455 -2.347955
8.71445 7.89260 2.56758 0.022358 -1.418288 -1.614771
6.30745 7.87787 4.17261 -0.145369 -2.523930 0.139871
9.76779 5.79084 7.82596 2.616960 0.295791 2.268216
7.28339 5.93593 12.91818 1.233076 -2.599504 1.049042
9.07623 8.26536 9.41981 -0.546712 -2.057719 -0.425656
6.62376 8.10518 11.00519 0.520081 0.766144 0.094068
4.26064 4.55334 2.40672 -0.589619 0.070981 0.251215
2.56547 2.08363 5.62079 0.199840 0.784669 0.151952
4.41876 2.24586 1.13232 -0.422185 0.285606 2.354250
1.78224 4.44338 4.83056 0.257956 1.152774 0.111501
2.40952 2.62797 3.02959 2.536187 0.551562 -1.217190
0.88539 9.54789 0.64908 -1.208318 0.005268 -1.735054
3.78138 5.42994 13.36985 2.768784 -0.550780 1.244159
4.38677 4.58300 9.07019 -0.574713 0.959654 -1.185919
2.28916 2.45877 12.64329 -0.301178 0.013712 -1.745173
4.52799 2.21917 7.92019 -0.264374 -0.196854 0.824421
2.20175 4.71380 11.36332 -0.539072 -0.020429 -0.121736
2.55083 2.66176 9.75270 -0.282084 0.234441 0.422452
1.19248 0.54577 7.29564 -1.399716 -0.048395 0.620942
3.60111 5.58043 6.60959 -1.846236 -1.559608 -1.764248
3.69337 9.50208 2.31791 0.089437 -2.456589 0.234538
1.70142 6.88704 5.53200 -0.372706 1.928297 -1.446033
4.11695 6.98164 1.19363 0.032313 -0.888215 0.065825
1.50172 9.28663 4.65139 -0.135307 -1.024614 -0.322612
1.98834 7.26564 2.76964 -1.060261 0.474930 0.982029
0.90832 4.69842 0.27557 -0.880250 0.185991 0.282220
3.62140 10.12630 13.28162 -0.720996 0.670498 -0.776095
4.11744 9.60063 9.16980 0.626876 -0.617844 -1.309503
2.15073 7.20746 12.38957 0.914817 -1.841121 0.860281
4.54656 7.14875 8.22381 -0.186261 1.505694 0.168030
1.74732 9.60538 11.47073 -0.430356 -0.289147 0.204440
2.25797 7.79541 9.76116 2.486166 -1.010193 -1.565656
1.11086 5.03782 7.31157 -1.805798 -0.076674 1.001010
3.18644 9.42939 6.75237 -0.441093 1.345494 -1.551896
9.55019 4.65934 2.30704 -0.163787 -0.271024 -0.831460
7.35280 2.25361 5.73607 -0.356155 -1.286046 -0.318279
9.73795 2.14907 1.37551 -0.385663 0.792514 0.026953
6.89828 4.62621 4.97330 -0.154538 -1.581432 -1.266724
7.67122 2.76300 2.96467 -1.014410 0.595942 1.811117
5.78139 9.86702 0.57162 -0.289841 0.280216 -0.176351
8.44430 4.89183 -0.13221 0.435355 0.980594 -0.216820
9.40824 5.06899 9.28946 0.616060 -0.655925 -0.958414
7.43946 2.48321 12.38940 -0.060237 0.099080 0.441625
9.54318 2.51430 8.22506 -0.461913 0.616136 -0.456672
6.73676 4.83992 11.88178 -0.135333 0.513096 -0.871094
7.48788 3.20028 9.77315 1.205531 0.635509 0.608846
5.80292 9.96033 7.13271 3.251179 -0.403209 -2.500599
8.62906 5.37330 6.85695 -0.756547 -0.732423 -2.059119
8.87438 9.37694 1.95880 -0.727688 -0.576442 1.591278
6.89406 7.20984 5.62830 0.636462 -1.199498 -0.537503
9.41792 7.02803 1.26545 -0.500473 0.849034 0.734722
6.41183 9.47424 4.41771 1.350824 1.514846 1.619215
7.16404 7.33351 2.78317 -0.246785 1.432057 1.444904
6.03358 5.31534 0.67831 -1.188434 -0.126893 0.486146
9.20655 0.88802 13.16950 0.230813 -0.536168 1.572356
9.01673 9.73370 8.84493 0.602959 1.249655 0.312187
7.30006 7.33934 12.24879 0.947498 0.973306 0.366436
9.64631 7.36454 8.14051 0.167490 0.713174 0.576579
6.63548 9.63838 11.60836 -0.521802 -1.455538 -1.967912
7.50320 7.85213 9.65713 -0.635678 0.127994 0.165828
6.09995 5.39348 7.35515 1.976311 -0.834143 -0.151306
8.44067 9.94966 6.34336 -1.606924 -0.096966 -0.904154
5.13739 2.43486 3.98561 -2.286396 2.644706 2.622104
5.11914 2.71518 10.90010 -2.538578 -1.211490 1.335157
4.49700 7.51467 4.10670 -0.025662 -0.150878 0.745006
4.97756 7.49783 10.88678 -2.685088 2.354785 1.609222
0.06694 2.17368 4.23070 -0.107304 1.206788 -1.097653
10.21724 2.95407 10.98486 -2.130405 6.580031 -1.839146
9.67073 7.62013 4.09234 -1.571498 -1.279182 -1.123030
9.90464 8.07758 11.01736 -1.315771 -0.057479 2.612319
10.22116 1.50443 4.18694 0.353902 -1.319109 -0.039019
4.59281 2.80744 4.99936 0.689930 -0.552929 -1.875488
10.37690 2.01520 11.23020 -0.189575 -4.866381 1.354065
4.48297 2.96889 11.87437 0.923992 -0.593208 -1.861522
9.89980 6.52914 3.95359 -0.577954 0.052348 0.328338
4.06600 8.23603 4.85702 0.232718 0.073642 -0.781897
9.70239 7.13160 11.60023 0.241712 -0.028334 -1.358303
4.39469 7.77786 11.84723 0.948359 0.196796 -1.152179
4.98032 1.41441 4.06883 0.172998 -2.494195 0.164542
9.60557 2.87180 4.90376 -1.220120 0.690935 1.979707
5.35408 1.62074 10.95079 -0.453742 0.352420 0.133038
9.76406 3.62882 11.76446 0.170733 -1.041619 0.227476
4.36936 6.63165 4.77038 -0.042962 -0.325966 -0.973997
9.27779 7.79143 5.09498 -0.316330 0.103160 -0.069503
4.78447 6.49235 10.88013 0.411626 -3.296296 -0.001491
9.30767 8.67270 11.87062 1.445756 -0.147569 -1.924962
-----------------------------------------------------------------------------------
total drift: -0.021122 -0.022067 0.034975
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -809.7447252206 eV
energy without entropy= -809.8491703741 energy(sigma->0) = -809.77954027
d Force = 0.7222945E-01[-0.165E+02, 0.166E+02] d Energy =-0.2658185E+00 0.338E+00
d Force = 0.8037381E+02[ 0.501E+02, 0.111E+03] d Ewald = 0.8442092E+02-0.405E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 111780 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 162 -------------------------------------------
RANDOM_SEED = 599167370 112470 0
--------------------------------------- Ionic step 163 -------------------------------------------
RANDOM_SEED = 599167370 113160 0
--------------------------------------- Ionic step 164 -------------------------------------------
RANDOM_SEED = 599167370 113850 0
--------------------------------------- Ionic step 165 -------------------------------------------
RANDOM_SEED = 599167370 114540 0
--------------------------------------- Ionic step 166 -------------------------------------------
--------------------------------------------
Iteration 166( 1) number of electron 511.9999906 magnetization
--------------------------------------------
Iteration 166( 2) number of electron 511.9999906 magnetization
--------------------------------------------
Iteration 166( 3) number of electron 511.9999906 magnetization
--------------------------------------------
Iteration 166( 4) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 166( 5) number of electron 512.0000044 magnetization
--------------------------------------------
Iteration 166( 6) number of electron 512.0000045 magnetization
--------------------------------------------
Iteration 166( 7) number of electron 512.0000044 magnetization
--------------------------------------------
Iteration 166( 8) number of electron 512.0000044 magnetization
--------------------------------------------
Iteration 166( 9) number of electron 512.0000045 magnetization
--------------------------------------------
Iteration 166( 10) number of electron 512.0000045 magnetization
--------------------------------------------
Iteration 166( 11) number of electron 512.0000044 magnetization
--------------------------------------------
Iteration 166( 12) number of electron 512.0000044 magnetization
--------------------------------------------
Iteration 166( 13) number of electron 512.0000044 magnetization
--------------------------------------------
Iteration 166( 14) number of electron 512.0000045 magnetization
--------------------------------------------
Iteration 166( 15) number of electron 512.0000045 magnetization
--------------------------------------------
Iteration 166( 16) number of electron 512.0000045 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -2.0860630 0.2254048 -3.4922811 -6.6880746 -3.3004333 8.7797782
in kB -2.5132384 0.2715622 -4.2074159 -8.0576309 -3.9762824 10.5776649
external PRESSURE = -2.1496974 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 8.04 kB
total pressure = 5.89 kB
Total+kin. 3.886 9.572 4.204 -7.426 -3.496 10.408
energy-cutoff : 400.00
volume of cell : 1329.86
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65128 0.57812 1.08628 -0.216764 -0.173988 1.960865
2.36371 0.48035 6.16535 0.097718 0.782920 0.894144
4.04477 2.87087 2.64854 -0.231962 2.563508 1.455176
1.74026 2.88328 4.45181 -0.426230 -0.145737 -1.439958
4.79306 0.63609 7.89982 0.521608 -2.329238 -1.245231
2.53914 0.90159 12.97118 -0.100281 -1.439822 0.517621
4.14602 2.96409 9.34305 -0.626109 2.455454 1.455314
1.75325 3.11914 11.13801 -0.047200 0.849880 -1.204894
4.45205 5.36403 0.99131 0.766303 0.701589 1.369147
2.00644 5.43770 6.08105 1.298902 2.750928 1.534735
3.47392 7.72821 2.44658 1.767538 1.495717 3.209847
1.17395 7.71403 4.17785 0.035479 -0.035485 0.727130
4.61509 5.60398 7.81945 -0.163979 -0.210706 -0.988919
2.35812 5.58127 12.71078 0.529020 2.245945 1.164034
3.90587 7.95688 9.41382 -0.936956 0.728266 2.491488
1.43929 8.03353 11.16660 2.621274 -1.291917 -1.150705
9.89505 0.56261 0.92639 0.551813 2.442083 0.719435
7.34888 0.63592 6.08271 1.248808 0.649709 -0.069184
9.26538 3.05599 2.71630 0.740979 1.534522 -2.554825
6.86947 3.05848 4.35277 -1.423389 0.246764 2.153179
9.84415 0.95719 7.71986 0.875803 0.357379 0.358221
7.55948 0.98003 13.00337 -0.090005 -1.693482 0.011835
9.07096 3.48178 9.54391 0.963975 -0.804281 -2.102094
6.77995 3.34627 11.25888 -0.923864 -1.680751 -0.535820
9.62091 5.42093 0.82343 0.444766 1.653448 3.408231
7.21446 5.61192 6.24887 -2.139292 1.373919 -3.497531
8.68827 7.87889 2.53689 -0.670332 -2.239191 -1.027982
6.31728 7.83237 4.21541 -1.340446 0.752629 -0.270022
9.80211 5.81225 7.83029 -0.744290 -1.333193 2.460167
7.29037 5.95318 12.89025 0.154004 -1.575211 -0.359991
9.07100 8.23267 9.37874 -2.370660 -0.324811 -0.081405
6.58599 8.10344 10.95512 -0.693489 -0.164270 -0.800973
4.27941 4.50432 2.36688 -0.371588 0.080763 -0.130611
2.56264 2.03435 5.58220 -0.224764 -0.754009 0.900715
4.36665 2.26166 1.23936 1.122509 -3.943586 -2.671951
1.84162 4.47439 4.87089 -0.267133 -2.127139 -1.765784
2.46197 2.61082 2.95934 -0.305840 0.429919 1.292808
0.90375 9.59789 0.60087 -2.015424 0.075486 -1.194457
3.85466 5.51215 13.32799 -0.449655 -1.587411 -0.951642
4.33789 4.60677 9.03227 -0.857613 -1.120522 0.354926
2.29223 2.41210 12.48806 0.612624 -0.008320 0.919485
4.59100 2.22404 7.95264 -0.295527 0.652782 0.638045
2.21507 4.73249 11.38729 -1.067911 -1.974292 -1.214661
2.53429 2.66837 9.76562 0.996797 0.125053 -0.434832
1.28042 0.44040 7.38242 -2.094351 0.135917 0.023302
3.55432 5.55148 6.59539 -0.428907 -1.265740 -0.134349
3.75312 9.37262 2.33481 0.076924 1.063825 -2.649904
1.74917 6.95855 5.49323 -0.042968 -1.409439 1.211026
4.05711 6.94862 1.20687 0.428145 -0.791516 -0.849302
1.50467 9.26639 4.63446 -0.482431 -0.403002 -1.065436
1.95548 7.25637 2.81370 -0.355219 0.667458 -0.311039
0.91296 4.79593 0.30055 -0.759301 -0.826268 0.337797
3.58010 10.11763 13.26366 0.031117 0.626460 -1.050476
4.07455 9.59004 9.16696 1.015767 0.284438 -0.663222
2.17039 7.17209 12.39731 -0.650444 0.925290 -1.438456
4.58273 7.14500 8.22272 -0.305015 0.821032 -0.277386
1.63368 9.60401 11.45961 0.432028 1.391361 1.209285
2.26462 7.83465 9.67702 -0.176750 -0.620819 0.989340
1.05115 5.00899 7.35810 0.660741 0.056327 -0.522344
3.20817 9.48825 6.73554 0.396740 0.991401 -0.766002
9.59044 4.69359 2.35140 -0.825060 -1.527418 -1.142465
7.38438 2.23101 5.74611 -0.360897 0.825323 -1.137021
9.77132 2.18604 1.43133 -0.251691 -1.507469 -1.280350
6.90722 4.67038 4.91805 0.387858 -1.548132 -0.667240
7.70822 2.70791 3.01744 0.065556 0.706668 -0.319851
5.75217 9.82051 0.54308 0.468144 0.345776 -0.360552
8.45847 4.96195 -0.17200 -0.335654 -0.205176 -0.939463
9.29377 5.14143 9.30996 0.921887 -1.882587 -1.138254
7.39181 2.44388 12.46323 0.455970 1.541377 -0.127602
9.55623 2.51288 8.14109 -0.754328 1.566134 1.230447
6.72038 4.78127 11.85530 0.849489 3.569093 1.066313
7.45221 3.20854 9.79561 2.329533 0.191203 -0.603180
5.78638 9.90069 6.98061 -0.957364 0.159314 1.423408
8.65375 5.39869 6.81962 0.781302 -0.461618 -1.020881
8.86581 9.33018 1.92628 -0.387187 1.106773 1.189329
6.95408 7.17676 5.58509 0.472055 -1.603608 0.818882
9.38479 7.02530 1.31141 -0.018721 -1.749278 -1.285214
6.53318 9.49246 4.49694 0.104247 -1.575307 -0.997869
7.13907 7.35083 2.84117 0.002460 1.063894 0.399640
6.04480 5.33870 0.65154 -0.781605 -0.112148 0.400436
8.72870 10.35121 13.03635 -0.134546 0.341133 0.118790
8.98292 9.75432 8.87291 0.842313 0.710575 -0.167785
7.27845 7.40584 12.23181 1.146565 -1.016418 1.002357
9.66811 7.32435 8.21505 0.797685 1.466111 -1.080253
6.59939 9.64037 11.55474 0.142108 0.096611 -0.565911
7.43990 7.77224 9.56930 0.638363 0.843173 0.849488
6.12893 5.33251 7.36258 0.016884 -0.522269 0.363339
8.44523 9.90126 6.33656 -0.328778 0.419115 0.055477
5.16565 2.38854 3.97640 -0.691324 4.152974 2.880815
5.15090 2.77363 10.88195 -2.683317 -2.563272 1.989422
4.43291 7.47902 4.08840 1.805670 -0.144587 -1.637003
4.89346 7.38605 10.88526 -0.809795 2.456275 1.062288
10.17559 2.66012 4.13819 3.131633 0.954329 0.773356
10.15369 2.96741 10.95410 -0.319980 4.809628 0.305019
9.64404 7.53556 3.97763 0.966585 -1.641299 1.819270
9.89304 8.07994 10.94839 -1.693237 1.824273 1.638140
0.22288 1.26330 4.30538 -0.156462 -2.146656 -0.094913
4.62929 2.96439 4.93585 0.919091 -1.236291 -1.951874
10.13467 1.97436 11.12326 -0.034460 -3.726031 0.397747
4.56317 3.07630 11.85309 0.443359 -0.180529 -1.756596
9.88639 6.40406 3.85234 -0.457189 1.278112 -0.021724
3.92563 8.05800 4.85086 0.014081 -0.184933 0.607209
9.57213 7.14361 11.43650 0.050486 0.421545 0.021161
4.48034 7.82414 11.90799 0.465594 -1.209226 -1.811784
5.07816 1.39649 4.26456 0.001215 -2.243209 0.397959
9.63047 2.90958 4.98044 -1.263694 0.599269 2.201602
5.15759 1.62598 11.04807 0.228589 1.262135 -0.266392
9.68134 3.43025 11.87806 0.384357 -0.287768 -0.607107
4.54044 6.41983 4.29874 -0.757463 -0.577128 0.565639
9.21402 7.56777 5.00727 -0.014595 0.436378 -0.710677
4.91386 6.30157 10.80530 0.061998 -0.284645 0.430369
9.39678 9.08028 11.48263 1.033089 -2.610996 -0.667858
-----------------------------------------------------------------------------------
total drift: 0.006112 0.037214 -0.006009
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.2842048465 eV
energy without entropy= -810.3244079955 energy(sigma->0) = -810.29760590
d Force = 0.3570336E+00[-0.857E+01, 0.929E+01] d Energy = 0.5394796E+00-0.182E+00
d Force =-0.4916005E+02[-0.612E+02,-0.371E+02] d Ewald =-0.4964685E+02 0.487E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 115230 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 167 -------------------------------------------
RANDOM_SEED = 599167370 115920 0
--------------------------------------- Ionic step 168 -------------------------------------------
RANDOM_SEED = 599167370 116610 0
--------------------------------------- Ionic step 169 -------------------------------------------
RANDOM_SEED = 599167370 117300 0
--------------------------------------- Ionic step 170 -------------------------------------------
RANDOM_SEED = 599167370 117990 0
--------------------------------------- Ionic step 171 -------------------------------------------
RANDOM_SEED = 599167370 118680 0
--------------------------------------- Ionic step 172 -------------------------------------------
RANDOM_SEED = 599167370 119370 0
--------------------------------------- Ionic step 173 -------------------------------------------
RANDOM_SEED = 599167370 120060 0
--------------------------------------- Ionic step 174 -------------------------------------------
RANDOM_SEED = 599167370 120750 0
--------------------------------------- Ionic step 175 -------------------------------------------
RANDOM_SEED = 599167370 121440 0
--------------------------------------- Ionic step 176 -------------------------------------------
--------------------------------------------
Iteration 176( 1) number of electron 512.0000045 magnetization
--------------------------------------------
Iteration 176( 2) number of electron 512.0000045 magnetization
--------------------------------------------
Iteration 176( 3) number of electron 512.0000045 magnetization
--------------------------------------------
Iteration 176( 4) number of electron 512.0000121 magnetization
--------------------------------------------
Iteration 176( 5) number of electron 512.0000121 magnetization
--------------------------------------------
Iteration 176( 6) number of electron 512.0000122 magnetization
--------------------------------------------
Iteration 176( 7) number of electron 512.0000123 magnetization
--------------------------------------------
Iteration 176( 8) number of electron 512.0000122 magnetization
--------------------------------------------
Iteration 176( 9) number of electron 512.0000122 magnetization
--------------------------------------------
Iteration 176( 10) number of electron 512.0000122 magnetization
--------------------------------------------
Iteration 176( 11) number of electron 512.0000122 magnetization
--------------------------------------------
Iteration 176( 12) number of electron 512.0000122 magnetization
--------------------------------------------
Iteration 176( 13) number of electron 512.0000122 magnetization
--------------------------------------------
Iteration 176( 14) number of electron 512.0000122 magnetization
--------------------------------------------
Iteration 176( 15) number of electron 512.0000122 magnetization
--------------------------------------------
Iteration 176( 16) number of electron 512.0000122 magnetization
--------------------------------------------
Iteration 176( 17) number of electron 512.0000122 magnetization
--------------------------------------------
Iteration 176( 18) number of electron 512.0000122 magnetization
--------------------------------------------
Iteration 176( 19) number of electron 512.0000122 magnetization
--------------------------------------------
Iteration 176( 20) number of electron 512.0000122 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -11.4087553 1.4372266 -23.6779668 -9.3434051 -8.7987657 2.1697969
in kB -13.7436806 1.7313706 -28.5239191 -11.2556341 -10.5995285 2.6138693
external PRESSURE = -13.5120764 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.36 kB
total pressure = -7.16 kB
Total+kin. -6.985 7.994 -22.478 -11.139 -9.955 2.632
energy-cutoff : 400.00
volume of cell : 1329.98
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66785 0.52058 1.09561 0.884403 -1.422274 -3.722774
2.30580 0.40798 6.16217 -1.000222 1.266324 -0.285805
4.07993 2.85395 2.68443 -0.217895 0.678337 0.930689
1.70433 2.81891 4.39948 1.723529 -0.975576 0.730775
4.75647 0.59716 7.87820 -0.170133 0.190308 1.005489
2.49760 0.91243 12.97853 1.913598 -1.361848 -1.774418
4.11726 3.01487 9.34796 -0.550722 0.023423 0.779980
1.68876 3.14690 11.07252 1.089421 -0.313908 -0.171452
4.41244 5.39276 1.00884 1.453470 -1.473273 -0.799658
1.97624 5.43894 6.07057 1.544603 -1.601307 0.613089
3.50737 7.82103 2.60447 0.029389 -0.020570 -1.896293
1.12430 7.70247 4.22914 1.054159 -0.235457 0.567245
4.61745 5.61672 7.80142 -0.936087 -0.433048 -0.382733
2.33735 5.66279 12.76186 -1.480477 0.279705 -2.278031
3.83201 7.97713 9.48880 1.264218 1.533017 -0.745625
1.44621 8.07839 11.04823 -1.181668 -1.132107 1.400430
9.91304 0.61338 1.03710 -3.734521 -1.853342 -0.539821
7.37973 0.69443 6.09935 -2.827689 -0.041209 -1.356834
9.31009 3.06902 2.75324 0.683142 0.779453 1.171373
6.90753 3.17239 4.39441 -2.659797 -1.254327 0.521883
9.82923 0.96831 7.73574 -0.497708 2.011721 0.068236
7.54717 0.88545 12.96808 1.739540 2.150544 0.536636
9.05847 3.45588 9.45515 -0.571980 -2.322650 0.035583
6.75639 3.25234 11.26948 -0.772148 1.916160 0.130445
9.56316 5.37942 0.93293 0.529848 -2.580756 -3.588164
7.16640 5.64984 6.14086 0.010299 -0.267407 0.185697
8.66860 7.75824 2.44998 1.158644 0.518709 1.540854
6.29857 7.81418 4.19684 -0.638660 -1.062317 -0.927278
9.77095 5.75365 7.92206 0.768164 2.076511 -2.397037
7.27311 5.90645 12.85034 1.505359 0.768775 0.637443
8.92078 8.25971 9.33212 2.078024 -0.309099 -0.344572
6.58658 8.11065 10.98761 -1.138724 0.705839 -0.240352
4.28519 4.47211 2.34932 -0.407603 -0.558413 -0.342050
2.54595 1.88271 5.51808 -0.494354 1.387326 0.278212
4.38503 2.02535 1.30143 -0.160934 3.384605 0.742914
1.85956 4.41539 4.72163 -0.321060 0.861526 1.847406
2.42042 2.63774 2.94597 1.243622 -0.106788 -0.237795
0.76169 9.64336 0.45536 0.400721 -0.721092 0.468384
3.86579 5.47030 13.19909 1.148096 -0.407954 1.669495
4.14166 4.58404 8.96872 0.558672 1.534986 -0.148190
2.32916 2.36155 12.38802 -0.486428 1.558531 0.151071
4.52907 2.21145 7.99684 0.053183 -0.582183 -0.197393
2.06020 4.68543 11.39435 0.215412 1.928237 1.339237
2.53559 2.65632 9.71775 -0.596855 0.287025 0.541777
1.19973 0.35429 7.38590 -0.543667 0.357436 -0.550840
3.54501 5.41905 6.58841 -0.416909 -0.254109 -0.602788
3.87661 9.38198 2.17442 -1.423476 -2.496151 2.973355
1.78220 6.93130 5.53528 -0.466120 0.421859 0.079543
3.98733 6.87681 1.31647 -0.692078 1.890676 0.654317
1.42357 9.27960 4.55113 -0.493301 -0.753211 0.369717
1.94893 7.38225 2.87032 0.609719 0.503004 -0.847652
0.85744 4.85206 0.32186 -0.136505 -0.698924 0.978206
3.58940 10.21699 13.16250 -0.330300 -0.088601 0.108066
4.26423 9.63918 9.23986 -1.061810 -1.498117 -1.647793
2.15390 7.25588 12.34104 -0.419934 -0.569078 -0.956803
4.53846 7.22335 8.20574 -0.292811 -1.090748 -0.222184
1.71294 9.60885 11.43247 0.113996 0.826735 0.317699
2.22231 7.72127 9.63685 0.053350 0.175124 0.056538
1.10597 4.94256 7.42128 -1.098144 0.654213 -0.684575
3.19616 9.55688 6.62518 0.926159 -0.549306 0.678756
9.47538 4.70134 2.39513 -0.152655 -2.452012 -0.062662
7.41715 2.29672 5.67456 0.312572 -1.138575 0.854087
9.79065 2.11767 1.53703 -0.174695 1.351329 -0.319519
6.92277 4.74985 4.80182 0.440324 -0.947862 -0.550744
7.76894 2.72287 3.08807 -0.829670 0.574566 -0.412994
5.74344 9.84143 0.45002 -0.002247 -0.756839 0.356687
8.87689 5.54034 13.15464 -0.148530 -0.319497 1.660966
9.29300 5.02884 9.25896 0.291569 0.999950 -0.134216
7.42636 2.53776 12.61111 0.177135 -0.369063 -1.241871
9.39012 2.63433 8.04404 0.944846 -1.797383 -0.164380
6.62963 4.95161 11.74898 0.515979 -2.374914 -1.304515
7.42788 3.19188 9.72890 1.318759 0.154745 1.503197
5.69552 9.92565 6.95095 2.412997 0.389035 -0.915911
8.68952 5.52398 6.69935 -0.093113 -0.463885 0.086788
8.82826 9.30398 1.98632 0.844534 0.217740 0.946800
6.98333 7.12973 5.50135 -0.282456 -0.779494 1.347176
9.25318 6.83163 1.26768 -0.887657 4.045091 0.268494
6.61580 9.32088 4.55746 0.113821 3.310775 0.787015
7.13471 7.46205 2.83722 -0.573234 -0.382948 -0.442067
6.05280 5.34304 0.67243 -1.121630 -0.076130 -0.017459
8.67062 10.20020 13.18109 0.070435 1.558413 -0.146825
9.05020 9.86135 8.92115 -0.210572 -0.641150 -0.072450
7.33889 7.47307 12.28267 -0.377844 -1.237065 0.303728
9.76812 7.41650 8.12053 -1.058463 -0.412553 1.206965
6.71301 9.74258 11.39112 -0.329746 -1.198301 -1.054168
7.37900 7.78600 9.54427 -0.799967 0.323376 0.482678
6.09894 5.12454 7.29282 0.342159 1.228482 -0.390555
8.39939 9.96673 6.31148 1.771027 0.031433 1.479938
5.16588 2.39194 4.21070 -2.352588 2.972835 -0.022199
5.04826 2.79701 10.91429 -2.280212 -1.532797 1.705896
4.49948 7.38711 3.96901 1.477716 -1.587366 4.750696
4.82797 7.45263 10.87183 1.433165 -1.782948 3.121258
0.02049 2.26668 4.42740 -2.164603 -0.655293 -0.861428
10.13332 3.00745 10.88535 0.369608 -0.622512 -0.826299
9.68195 7.44820 4.02082 -1.847326 -0.423683 -1.193879
9.75717 8.14974 10.96938 0.486679 -0.033281 0.172509
9.82903 1.54932 4.36172 1.197358 1.251585 0.406905
4.36609 2.60939 5.11052 2.373631 -0.450027 -1.711801
0.29769 1.59983 10.79372 -0.661409 -0.579737 0.028507
4.37456 3.49296 11.51935 0.929628 -0.416168 -0.215446
9.74936 6.32211 4.05380 -0.163535 0.906265 0.435184
4.19960 7.73492 5.08379 -0.059358 -0.537911 -2.304924
9.58434 7.18701 11.48550 0.113721 0.005105 -0.435844
4.35663 7.43670 11.95010 0.813579 0.588479 -1.964787
5.30146 1.34366 4.13057 0.185076 -1.378948 0.137590
9.78194 3.17788 5.22883 -0.286428 -0.224629 -0.327882
4.71584 1.76646 11.38890 0.920626 1.652567 -1.032622
9.58796 3.00992 11.82325 0.014208 0.208081 0.420517
4.40563 6.22090 4.04216 0.253200 1.679697 -0.061195
9.14543 7.91074 4.86134 -0.198644 -0.515644 0.150274
5.15991 6.33664 10.79982 -0.851487 1.299726 -0.285758
9.14503 8.85863 11.60878 1.270171 -0.270615 -0.392610
-----------------------------------------------------------------------------------
total drift: 0.018472 0.025008 -0.031525
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.8900233504 eV
energy without entropy= -810.9558729043 energy(sigma->0) = -810.91197320
d Force =-0.5802702E-01[-0.162E+02, 0.161E+02] d Energy = 0.6058185E+00-0.664E+00
d Force = 0.5812851E+02[ 0.658E+02, 0.505E+02] d Ewald = 0.6154823E+02-0.342E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 122130 0
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 177 -------------------------------------------
RANDOM_SEED = 599167370 122820 0
--------------------------------------- Ionic step 178 -------------------------------------------
RANDOM_SEED = 599167370 123510 0
--------------------------------------- Ionic step 179 -------------------------------------------
RANDOM_SEED = 599167370 124200 0
--------------------------------------- Ionic step 180 -------------------------------------------
RANDOM_SEED = 599167370 124890 0
--------------------------------------- Ionic step 181 -------------------------------------------
RANDOM_SEED = 599167370 125580 0
--------------------------------------- Ionic step 182 -------------------------------------------
RANDOM_SEED = 599167370 126270 0
--------------------------------------- Ionic step 183 -------------------------------------------
RANDOM_SEED = 599167370 126960 0
--------------------------------------- Ionic step 184 -------------------------------------------
RANDOM_SEED = 599167370 127650 0
--------------------------------------- Ionic step 185 -------------------------------------------
RANDOM_SEED = 599167370 128340 0
--------------------------------------- Ionic step 186 -------------------------------------------
--------------------------------------------
Iteration 186( 1) number of electron 512.0000122 magnetization
--------------------------------------------
Iteration 186( 2) number of electron 512.0000122 magnetization
--------------------------------------------
Iteration 186( 3) number of electron 512.0000122 magnetization
--------------------------------------------
Iteration 186( 4) number of electron 511.9999899 magnetization
--------------------------------------------
Iteration 186( 5) number of electron 511.9999898 magnetization
--------------------------------------------
Iteration 186( 6) number of electron 511.9999900 magnetization
--------------------------------------------
Iteration 186( 7) number of electron 511.9999900 magnetization
--------------------------------------------
Iteration 186( 8) number of electron 511.9999900 magnetization
--------------------------------------------
Iteration 186( 9) number of electron 511.9999900 magnetization
--------------------------------------------
Iteration 186( 10) number of electron 511.9999900 magnetization
--------------------------------------------
Iteration 186( 11) number of electron 511.9999900 magnetization
--------------------------------------------
Iteration 186( 12) number of electron 511.9999900 magnetization
--------------------------------------------
Iteration 186( 13) number of electron 511.9999900 magnetization
--------------------------------------------
Iteration 186( 14) number of electron 511.9999900 magnetization
--------------------------------------------
Iteration 186( 15) number of electron 511.9999900 magnetization
--------------------------------------------
Iteration 186( 16) number of electron 511.9999900 magnetization
--------------------------------------------
Iteration 186( 17) number of electron 511.9999900 magnetization
--------------------------------------------
Iteration 186( 18) number of electron 511.9999900 magnetization
--------------------------------------------
Iteration 186( 19) number of electron 511.9999900 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 11.9401189 -6.5792129 -14.9756437 -5.7533135 -6.0640772 -3.1510070
in kB 14.3588650 -7.9119840 -18.0093054 -6.9187797 -7.2924957 -3.7893161
external PRESSURE = -3.8541415 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.25 kB
total pressure = 3.39 kB
Total+kin. 21.116 -0.581 -10.353 -7.896 -6.862 -3.416
energy-cutoff : 400.00
volume of cell : 1332.29
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70990 0.52083 1.04330 -0.492014 1.602348 1.587962
2.19266 0.47492 6.15767 1.570302 -0.357529 -1.612679
4.06848 2.93676 2.81299 0.397027 0.277292 -4.109153
1.71831 2.79775 4.40735 0.074896 0.546957 -0.144097
4.72965 0.56310 7.85527 0.885523 0.561583 -0.032380
2.53789 0.94541 12.95961 -1.025544 -1.982269 0.458357
4.12993 2.99618 9.31430 -2.487204 1.680984 2.583618
1.67886 3.17061 11.07045 1.191083 -2.834223 0.310427
4.50375 5.39577 0.98146 -2.185020 -1.080648 1.846652
2.01469 5.33561 6.08517 -1.264350 1.826737 -2.341578
3.56916 7.84754 2.62435 0.690472 -0.670887 -0.027795
1.15433 7.58732 4.18297 0.233075 0.316319 2.233159
4.57651 5.53064 7.73928 0.104889 0.314518 0.238498
2.31163 5.69907 12.71736 0.609298 -1.412080 0.057342
3.87256 7.91773 9.53941 2.198366 1.745599 0.079851
1.40452 8.05034 11.04262 1.646230 1.062626 0.603323
9.76672 0.56995 1.06758 1.460150 0.969346 -0.463865
7.36818 0.67311 6.08018 0.365234 -1.218811 0.290714
9.32512 3.09112 2.87617 -1.049302 -2.154078 -2.978446
6.79299 3.14481 4.37202 1.543101 0.041906 1.261114
9.83042 1.09858 7.79483 -0.917059 -0.804022 -0.771996
7.61491 1.00443 12.87786 -2.990378 -0.657770 -1.217388
9.10626 3.38412 9.39586 -0.922337 2.316134 1.188567
6.60405 3.24947 11.18409 1.588913 0.607393 1.610361
9.57995 5.31552 0.82570 -1.156204 2.365918 -0.861043
7.16748 5.65015 6.12797 -0.772409 1.230626 -2.332789
8.72637 7.78782 2.47027 0.195242 -3.656601 -0.425612
6.27740 7.79712 4.09902 1.801003 0.617971 2.382435
9.78409 5.84527 7.72552 0.389876 -0.046468 1.772659
7.28654 5.84107 12.84536 -1.817896 -0.894346 -1.933478
8.93866 8.36521 9.35453 -0.036231 -2.143569 -0.218504
6.62654 8.12676 11.00678 -1.201543 -0.376333 0.402020
4.23210 4.49809 2.36311 0.336736 0.778970 -0.384617
2.52892 1.97393 5.58005 -0.210690 -0.041882 0.016454
4.51467 2.15160 1.36823 0.285331 -1.310835 0.760692
1.71134 4.38682 4.80673 0.556690 0.231887 -0.342557
2.47048 2.66110 2.92672 -0.929310 -0.396047 1.665900
0.63262 9.53945 0.36849 0.577551 0.379727 -1.088720
3.86356 5.36861 13.31464 -1.525181 0.753704 -0.769942
4.03231 4.61588 8.94319 1.174360 -1.174390 0.898354
2.41653 2.44914 12.47307 -1.253459 1.033728 -1.006685
4.54344 2.21686 8.01405 0.229239 -1.619236 -1.104142
1.91353 4.66655 11.45299 0.925115 3.627455 0.731116
2.51466 2.67141 9.73986 0.338261 0.179421 -0.157059
1.14412 0.55487 7.34962 -0.487624 0.114979 0.634039
3.46288 5.22631 6.60075 3.398770 -0.294056 0.178239
3.82018 9.39841 2.23599 0.453778 0.439105 -0.798657
1.90559 6.95048 5.62195 -1.311269 -0.569987 -1.562242
4.01062 6.88216 1.40510 0.739739 -0.088814 -1.356370
1.30260 9.27122 4.48693 -0.220940 -0.650259 1.915812
2.00442 7.49304 2.80756 -0.931282 -0.451561 0.289335
0.82309 4.76416 0.25324 0.548704 -0.233665 0.550405
3.60755 10.21828 13.14796 -0.630879 -0.002746 0.080999
4.31902 9.53659 9.11025 -1.312327 -1.411761 0.034947
2.09474 7.25052 12.31376 0.114564 -0.778453 -0.003298
4.41920 7.06065 8.30559 0.768095 -1.270918 -2.054592
1.89040 9.59297 11.40190 -0.933102 -0.226816 -0.442530
2.31476 7.61114 9.71742 -1.861594 0.314221 0.344392
1.01309 4.86429 7.21843 -1.974090 0.797012 1.650052
3.12387 9.55507 6.62957 -0.165120 0.169788 -0.277065
9.44691 4.54786 2.21847 0.257084 0.647287 0.378140
7.46425 2.18975 5.59877 -0.770107 1.700400 -0.465050
9.76551 2.10025 1.59463 -0.582481 0.296562 0.040674
7.05027 4.74990 4.74213 -0.394914 -0.858962 0.402771
7.74684 2.83316 3.13463 -0.226865 -0.092291 -1.280418
5.72467 9.75108 0.31007 0.921784 -0.089564 -0.478136
8.80827 5.54018 13.15000 1.721697 -1.195120 0.882992
9.40468 5.00072 9.08265 -0.187390 -0.606634 -0.123298
7.47981 2.55716 12.45645 -0.441357 0.095231 -0.679751
9.31552 2.64273 7.97796 0.780625 -1.136081 -0.250383
6.52557 4.81893 11.67574 1.569781 1.712702 1.297161
7.52004 3.14370 9.85332 0.697928 0.002645 -0.894891
5.76558 10.08840 6.99929 0.608574 -0.372944 -0.539566
8.66759 5.57141 6.62075 0.593198 -0.387693 -0.141279
8.94150 9.26392 2.05914 0.310909 2.063399 0.857798
6.89923 7.20386 5.62515 -0.424026 -0.892093 -1.142833
9.23933 6.92153 1.14366 0.108081 -0.813481 0.491225
6.46559 9.37603 4.53319 0.486622 0.790694 -0.030011
7.12889 7.46959 2.72380 -0.438380 0.109746 0.793393
6.04597 5.23657 0.63431 0.369077 -0.203500 0.323231
8.55834 10.27336 13.23002 1.744738 0.165786 -0.085876
9.17345 9.91409 8.97111 -0.144723 0.832777 -0.611708
7.19618 7.38604 12.36320 0.608425 0.379613 -0.789810
9.75007 7.42389 8.20861 -0.578849 0.177028 0.106695
6.76638 9.73276 11.20062 0.805851 1.528640 2.342708
7.33377 7.82433 9.57669 2.211103 0.341466 -0.986278
6.10545 5.10534 7.20382 -1.793153 0.475326 1.128215
8.47629 9.96539 6.40291 -1.755581 0.081035 -0.356380
5.10972 2.58505 4.19864 0.272662 -1.284312 1.213830
4.89841 2.77155 11.02069 -0.565861 0.096774 -1.362743
4.58563 7.29289 4.03609 -1.473464 1.197064 2.859383
4.92265 7.49149 10.98262 -1.539338 0.072508 1.282577
10.17231 2.67878 4.34302 1.773698 -1.773735 0.797222
10.15783 2.98992 10.84430 0.835431 0.186863 -1.228665
9.60537 7.30833 4.02753 1.320115 0.152550 -1.797636
9.81999 8.13089 10.94015 1.123991 1.176261 -2.089832
0.10741 1.12660 4.56007 -1.124984 2.054059 -0.211184
4.73626 3.15497 5.05638 -0.618350 -0.372599 0.523970
10.24230 1.92930 10.83492 0.085464 -1.403037 0.239937
4.37700 3.58734 11.52708 -0.001572 0.256855 0.289791
9.43051 6.20921 4.13540 0.251950 0.919805 0.485552
4.20033 7.43003 5.18827 0.660896 -0.008937 -2.815507
9.77263 7.14663 11.21343 -0.183092 -3.354501 0.335004
4.41590 7.92458 11.91139 0.592940 -0.291200 -0.835525
5.22289 1.46730 4.43527 -0.599307 1.319623 -0.197577
9.59867 3.25418 5.07739 0.303499 -0.495561 0.747285
4.48103 1.88139 11.47651 0.483814 -0.481286 -0.175697
9.68623 3.26605 11.74616 -0.990901 0.462930 1.242092
4.72636 6.24924 3.92604 -0.321200 -1.720313 -0.235615
9.13096 8.00050 4.68130 -0.806908 0.098507 1.597688
4.93290 6.38282 11.17726 0.019745 0.755850 -0.415398
9.39156 8.54058 11.79101 -0.868504 1.607422 1.718377
-----------------------------------------------------------------------------------
total drift: 0.015623 0.016751 -0.004821
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.5473041649 eV
energy without entropy= -811.6509845413 energy(sigma->0) = -811.58186429
d Force = 0.1099990E+01[-0.133E+02, 0.155E+02] d Energy = 0.6572808E+00 0.443E+00
d Force =-0.5934190E+02[-0.631E+02,-0.556E+02] d Ewald =-0.7410415E+02 0.148E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 129030 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 187 -------------------------------------------
RANDOM_SEED = 599167370 129720 0
--------------------------------------- Ionic step 188 -------------------------------------------
RANDOM_SEED = 599167370 130410 0
--------------------------------------- Ionic step 189 -------------------------------------------
RANDOM_SEED = 599167370 131100 0
--------------------------------------- Ionic step 190 -------------------------------------------
RANDOM_SEED = 599167370 131790 0
--------------------------------------- Ionic step 191 -------------------------------------------
RANDOM_SEED = 599167370 132480 0
--------------------------------------- Ionic step 192 -------------------------------------------
RANDOM_SEED = 599167370 133170 0
--------------------------------------- Ionic step 193 -------------------------------------------
RANDOM_SEED = 599167370 133860 0
--------------------------------------- Ionic step 194 -------------------------------------------
RANDOM_SEED = 599167370 134550 0
--------------------------------------- Ionic step 195 -------------------------------------------
RANDOM_SEED = 599167370 135240 0
--------------------------------------- Ionic step 196 -------------------------------------------
--------------------------------------------
Iteration 196( 1) number of electron 511.9999900 magnetization
--------------------------------------------
Iteration 196( 2) number of electron 511.9999900 magnetization
--------------------------------------------
Iteration 196( 3) number of electron 511.9999900 magnetization
--------------------------------------------
Iteration 196( 4) number of electron 512.0000074 magnetization
--------------------------------------------
Iteration 196( 5) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 196( 6) number of electron 512.0000075 magnetization
--------------------------------------------
Iteration 196( 7) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 196( 8) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 196( 9) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 196( 10) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 196( 11) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 196( 12) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 196( 13) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 196( 14) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 196( 15) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 196( 16) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 196( 17) number of electron 512.0000073 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -7.2398218 11.8142184 -5.0987391 -12.6918301 0.8758677 6.8536882
in kB -8.6880805 14.1775425 -6.1186943 -15.2307122 1.0510768 8.2247045
external PRESSURE = -0.2097441 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.82 kB
total pressure = 6.61 kB
Total+kin. -2.046 20.634 1.244 -15.031 1.179 8.658
energy-cutoff : 400.00
volume of cell : 1335.10
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73975 0.54048 1.03149 0.081758 -2.559533 0.351380
2.28951 0.53404 6.15038 -2.774758 -0.642345 0.489289
4.15408 2.94191 2.69724 -0.735709 -1.384717 1.427426
1.70287 2.83887 4.47228 1.142877 0.289976 -0.931188
4.75934 0.52018 7.79086 1.305571 1.461029 -1.644411
2.49980 0.94432 12.90830 0.952261 0.361909 1.428985
4.00116 2.98884 9.27931 0.591081 0.878067 0.845484
1.67738 3.10518 11.14472 1.823708 1.042744 -1.202231
4.48729 5.32352 0.97560 -0.980962 1.365914 0.853765
2.05765 5.46834 5.90392 -2.496143 -2.332731 2.884680
3.59797 7.76074 2.53115 0.207161 0.685760 -0.417963
1.14033 7.63949 4.26838 -1.555574 1.690252 -3.402434
4.53055 5.50867 7.70732 -0.110581 -0.123275 0.845217
2.33739 5.62787 12.71320 -0.946722 0.226640 -0.401969
3.92262 7.97337 9.52220 -1.549459 -3.074854 -0.896698
1.47074 8.08441 10.98887 -0.417634 -0.727369 1.921789
9.77436 0.53427 0.97495 0.778799 0.410472 2.342290
7.40245 0.68841 6.04887 -0.023423 1.291004 3.004240
9.32225 3.09026 2.76890 -0.376667 -0.042074 0.391621
6.83330 3.07764 4.41613 -0.287761 -0.609182 -0.782658
9.82732 1.14301 7.78415 -0.033330 -1.883425 0.169171
7.55043 1.09767 12.79429 1.340307 -0.630227 1.109768
9.10429 3.48496 9.40563 -0.152919 -2.814875 -0.516951
6.57967 3.37292 11.11809 1.191100 -1.269755 -0.790448
9.59842 5.37186 0.71031 -0.425069 -1.436426 0.979640
7.07772 5.66018 5.97956 0.317136 0.373295 1.050442
8.74226 7.73066 2.45958 -0.929837 0.608260 0.794651
6.31683 7.85181 4.07929 -2.338150 0.345308 1.441407
9.74061 5.86665 7.73185 -1.028758 1.553348 -1.853926
7.24238 5.84582 12.78638 1.368673 -0.319876 2.192255
9.00940 8.29620 9.35302 1.292738 2.445524 0.821640
6.62651 8.11701 10.88907 -0.726257 0.893334 2.116518
4.13521 4.51602 2.33909 0.606412 0.393411 -0.196941
2.52790 2.03795 5.67267 0.336231 1.343525 -0.891445
4.69308 2.06123 1.41596 -0.594298 2.279925 0.270125
1.65277 4.49899 4.66774 0.677718 -0.251013 0.448074
2.55518 2.66314 3.06792 0.051223 -0.557468 -0.006970
0.58700 9.57827 0.19163 0.112463 -0.028871 0.435813
3.82881 5.35272 13.33537 -0.430858 0.098998 -0.750806
4.15467 4.62105 8.99467 -0.383388 -1.613220 0.105138
2.44392 2.51743 12.47124 -0.621013 -1.043908 0.840317
4.57404 2.14180 8.01007 -0.879012 0.013211 0.227498
2.06389 4.74513 11.37894 -0.430935 -1.811662 -1.071447
2.56759 2.46390 9.84032 -1.795555 0.988377 -0.176101
1.10881 0.74034 7.28480 0.396749 -0.620495 0.051352
3.50292 5.13876 6.52584 -0.530560 0.180299 -1.204423
3.94444 9.32131 2.12822 -0.299088 0.059032 -0.063384
1.79704 6.99935 5.54306 1.392995 -0.957490 1.637390
4.14374 6.91853 1.24325 0.040076 -1.055477 -0.388073
1.17926 9.24653 4.64090 0.732567 0.301245 0.364823
2.01633 7.42372 2.80638 -1.248067 0.277662 1.422897
0.84852 4.62497 0.24439 0.279107 0.514828 -0.021324
3.57615 10.21128 13.13064 -0.793843 0.654321 -0.081308
4.13392 9.43202 8.91139 0.202244 0.210932 1.918329
1.96754 7.13040 12.23968 1.166401 0.218654 0.985012
4.36445 6.99513 8.24129 -0.017008 1.689762 0.615774
1.77256 9.62809 11.39567 0.082798 -0.619899 -1.989400
2.27707 7.59367 9.71863 1.827998 0.695768 -1.635833
0.86906 4.99177 7.16767 3.575552 0.718169 -2.147771
3.11180 9.48892 6.56238 1.205913 0.226599 -0.100424
9.65266 4.58184 2.18200 -0.758193 -0.123248 -0.510706
7.41961 2.29294 5.69353 0.755102 -0.922692 0.286519
9.73781 2.01501 1.62690 -0.195863 0.590545 -0.777373
6.94766 4.66080 4.68894 -0.019189 1.883529 1.028078
7.69503 2.92206 3.03650 0.240247 -0.419127 -0.150011
5.76135 9.78588 0.21662 -0.051673 0.426567 -0.012035
8.81868 5.36702 13.10035 0.090605 1.089237 0.980982
9.43128 4.98336 9.00306 -0.629189 0.592062 1.604300
7.52090 2.61595 12.25269 -0.561052 -0.821704 1.185859
9.31074 2.64380 7.95960 0.031986 1.059306 1.199334
6.62591 4.84342 11.73495 -0.489308 1.154670 -1.240329
7.56793 3.08011 9.82686 -0.283275 1.348900 -0.427146
5.83340 10.10361 6.98036 -0.749968 -0.574496 0.197682
8.63557 5.62213 6.51701 -0.882069 0.038953 0.548645
9.01606 9.30302 2.09506 0.059398 -0.479043 -0.658856
6.77519 7.23836 5.54859 0.773242 -1.815049 -0.179735
9.26866 6.88753 1.20002 0.107085 -0.470906 -1.248132
6.33489 9.43878 4.61866 0.319757 -1.225437 -3.031426
7.04655 7.49575 2.67971 1.895562 0.382257 0.033096
6.04031 5.12361 0.65890 0.896155 0.002716 -0.944781
8.61498 10.31447 13.09026 -1.455261 0.634296 -1.107564
9.21649 9.93281 8.94708 -0.110315 -0.807372 -0.413816
7.15419 7.37412 12.31396 0.667031 0.423826 -1.266905
9.75761 7.45390 8.21326 -0.041743 -1.404346 -0.975929
6.80656 9.73388 11.29468 -0.307774 -1.384303 -1.550293
7.41321 7.87935 9.46548 -0.259040 -0.247012 0.683591
6.01861 5.21873 7.20719 1.752249 0.182656 -1.390648
8.38680 9.94824 6.45572 -0.325340 0.025642 -0.903474
5.08235 2.61196 4.30206 -2.114098 0.223001 -0.071769
4.85707 2.86237 10.88903 1.794802 1.522320 -0.040418
4.51991 7.29053 4.00721 1.002356 2.256754 0.489172
4.81016 7.63275 11.08787 0.780299 1.906724 0.089180
10.22751 2.67190 4.36701 -0.411802 -0.859744 -2.059831
10.18681 2.94289 10.82285 -0.401556 3.203765 0.284314
9.58175 7.37571 4.06538 2.327005 -1.764310 -1.463348
9.93166 8.16230 11.00495 -0.940231 -0.155984 -3.016443
10.12854 1.56093 4.32663 0.284639 0.446633 0.251121
4.62578 3.55621 4.72068 0.248311 -0.505516 0.448547
10.17564 1.92768 11.01016 -0.070932 -2.588261 -0.036263
4.34898 3.59330 11.55399 -0.036608 -0.669416 -0.104840
9.77287 6.23031 4.17997 -0.668342 1.645235 -0.148136
4.09249 7.65125 4.96405 0.068073 -0.076905 -0.367753
9.82790 7.17648 11.39161 -0.245213 -0.982583 0.523094
4.51271 8.47878 11.83635 0.289175 -1.417210 -0.849120
4.57577 1.77094 4.95465 1.419864 1.454614 -1.519087
9.81736 3.02601 5.28265 -0.836320 0.502946 0.856122
4.86084 1.87475 11.25021 -0.565665 -1.556359 0.737116
9.60506 3.34604 11.67905 0.177851 0.131089 0.002070
4.44906 6.24778 3.96566 0.149383 -2.063727 0.241127
9.03976 7.75463 4.89483 -0.514864 0.370178 1.109845
4.83741 6.64256 11.59976 -0.552984 0.573936 -0.751173
9.59362 8.89548 11.67759 -0.869126 0.914892 1.200015
-----------------------------------------------------------------------------------
total drift: -0.050537 0.029889 -0.019860
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.7371577590 eV
energy without entropy= -811.8032554673 energy(sigma->0) = -811.75919033
d Force = 0.9443167E-01[-0.140E+02, 0.142E+02] d Energy = 0.1898536E+00-0.954E-01
d Force =-0.8394343E+02[-0.703E+02,-0.976E+02] d Ewald =-0.9763956E+02 0.137E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 135930 0
maximum distance moved by ions : 0.97E-02
--------------------------------------- Ionic step 197 -------------------------------------------
RANDOM_SEED = 599167370 136620 0
--------------------------------------- Ionic step 198 -------------------------------------------
RANDOM_SEED = 599167370 137310 0
--------------------------------------- Ionic step 199 -------------------------------------------
RANDOM_SEED = 599167370 138000 0
--------------------------------------- Ionic step 200 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: -16.56507 14.26828 7.01070 -8.67748 -2.22348 6.68734
in kB -19.85537 17.10237 8.40322 -10.40108 -2.66513 8.01564
external pressure = 1.88 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 5.43 kB
total pressure = 7.31 kB
Total+kin. -15.964 22.920 14.974 -11.205 -2.829 8.161
volume of cell : 1336.68
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
4.72604 0.52713 1.03377 3.067739 -1.213854 0.590521
2.29181 0.52458 6.17478 -0.641920 2.070169 1.691485
4.17845 2.93267 2.66713 -0.972648 -0.786574 2.155668
1.73890 2.86368 4.46482 -0.712488 0.084605 0.759080
4.77207 0.55813 7.75364 -0.445155 1.047083 1.293867
2.54077 0.91866 12.88839 -1.088579 -0.689292 2.204883
3.96428 2.98307 9.29050 1.073421 0.669000 2.711436
1.69444 3.07576 11.16229 0.046469 1.520450 -0.661136
4.46854 5.31183 0.94374 0.631511 1.317579 2.824054
2.04703 5.50905 5.84558 -2.899210 -3.304422 2.289398
3.60926 7.77872 2.47355 -1.066180 -1.877419 0.491602
1.08228 7.68811 4.24427 0.364961 0.112331 -1.397487
4.51579 5.53390 7.70704 -1.270631 -0.576924 -0.095568
2.29324 5.57610 12.72206 3.413928 2.226380 -2.480855
3.91650 8.00785 9.51116 -3.033469 -2.130780 -1.265574
1.43520 8.04819 10.97887 3.406798 0.080979 0.152971
9.76606 0.54221 0.98002 1.342251 -1.465548 0.393653
7.42047 0.72161 6.09302 -0.750845 -1.981488 2.036411
9.33921 3.08800 2.71923 -1.724850 -0.455239 0.281913
6.81261 3.04413 4.40587 -0.253711 -0.454413 -1.223660
9.77766 1.12595 7.75862 3.397859 -0.040278 1.759809
7.58489 1.11499 12.80156 -0.216565 -0.856362 -1.637006
9.08368 3.45484 9.40676 0.992387 -0.097401 0.694930
6.57615 3.40087 11.09321 1.858663 -0.569748 -1.058134
9.65566 5.36562 0.66766 -2.011491 -0.738440 2.380649
7.04157 5.63494 5.98402 1.922926 1.032098 -0.739969
8.75145 7.72650 2.46308 -2.357460 1.132527 0.283942
6.29166 7.86987 4.11125 -1.915557 -0.345675 -0.418683
9.70768 5.86648 7.70968 0.350010 0.703978 -1.123895
7.26501 5.87417 12.84099 -0.388632 -1.407543 -0.455071
9.01963 8.30116 9.34051 1.163679 0.409656 -0.776405
6.66880 8.10790 10.86632 -2.753218 -0.206365 2.712623
4.10141 4.45653 2.29910 0.675208 2.347805 -1.244658
2.55519 2.11332 5.72028 -0.463620 -0.659009 -0.638953
4.70736 2.06446 1.38864 -0.589924 1.701941 0.584382
1.67434 4.52992 4.56129 0.322868 0.479344 1.523672
2.61849 2.68939 3.15243 0.046252 -1.599095 -2.007166
0.56129 9.55301 0.14108 0.688634 -0.024373 0.061585
3.86631 5.38891 13.33745 -3.225330 -0.667874 -2.891310
4.19224 4.57903 8.98749 -0.331823 -0.182589 -0.508845
2.36503 2.45395 12.51836 -0.345644 0.646457 0.380949
4.53047 2.18050 8.04684 -0.166363 -1.466674 -1.372842
2.14583 4.71226 11.37652 -0.538455 -2.088550 -1.186298
2.55173 2.43861 9.91387 -0.777062 0.757004 -1.185764
1.12747 0.79279 7.29304 -1.127415 -0.861433 0.780505
3.46633 5.08779 6.43606 2.059842 0.894838 1.180244
4.00801 9.27036 2.06626 -0.490769 1.227727 0.383643
1.79732 7.03700 5.55845 0.362975 0.192339 -0.085383
4.17444 6.90177 1.20781 -0.566806 -0.540964 -0.058274
1.21328 9.25732 4.71536 -0.394229 -0.304778 -1.596108
1.97625 7.41080 2.85366 0.584933 0.956803 0.076429
0.88008 4.57192 0.18889 -2.069188 -0.159527 2.063409
3.58075 10.30090 13.16998 -1.876906 -0.573651 -1.784773
4.06173 9.44455 8.88172 0.688980 1.761662 0.412361
2.01093 7.11543 12.19426 1.014043 -0.689337 1.648355
4.34503 7.03439 8.25450 0.624732 -0.300026 -0.564900
1.81840 9.64642 11.32830 -0.139926 -2.015523 -1.872145
2.26051 7.54814 9.64034 0.839117 1.450645 0.498039
0.86575 5.04664 7.15886 3.062253 0.311591 -2.102362
3.17098 9.45336 6.54511 -0.476972 0.899623 -1.341742
9.72552 4.57157 2.19449 -0.892537 0.757533 -1.938387
7.41786 2.26161 5.72307 0.418724 1.085839 -0.671330
9.72557 1.98044 1.58448 -0.334446 2.875189 -0.027921
6.89693 4.65289 4.63926 0.320790 1.794816 2.097166
7.65321 2.89493 3.00836 1.613165 -0.392928 -0.246842
5.80219 9.79366 0.20653 -1.083705 0.676844 0.143757
8.81933 5.34330 13.07199 1.197778 1.424741 1.842149
9.41977 4.98221 8.99428 -0.645447 0.179543 1.295037
7.51284 2.66623 12.19526 0.259800 -3.097496 2.765243
9.33800 2.65440 8.03023 0.242744 -0.887260 -0.902166
6.62366 4.88823 11.67547 0.141884 2.075000 0.187744
7.58101 3.09346 9.79603 -2.026368 0.926615 -0.044047
5.81347 10.11865 6.99030 1.443390 -0.320386 -0.727217
8.64020 5.63453 6.51668 -2.589460 -0.514717 -0.819378
9.00955 9.31915 2.05657 -0.121936 -1.353483 0.213842
6.79375 7.22077 5.48680 1.010092 -2.763374 1.613753
9.28912 6.91498 1.20293 0.677483 -2.275602 -2.393869
6.36365 9.41163 4.62121 0.814243 1.259598 -1.103366
7.03215 7.51299 2.72521 2.998146 0.447173 -0.807505
6.04555 5.10274 0.67203 0.903837 0.156070 -0.836052
8.62481 10.32557 13.03281 -0.734118 0.608997 -0.623204
9.20023 9.89377 8.89059 0.007036 -0.215729 -0.100500
7.13822 7.38686 12.28266 1.147364 -0.473251 -0.099695
9.75343 7.44189 8.12845 -0.949173 0.393544 0.718881
6.78587 9.65616 11.24460 0.699930 2.950948 1.048716
7.38773 7.90202 9.46307 1.670204 -0.561919 -0.867115
6.02465 5.24330 7.18877 0.191397 0.033273 -0.382070
8.43907 9.91029 6.46574 -2.820073 -0.354369 -2.800399
5.02400 2.67180 4.29082 1.080263 0.496354 -0.259620
4.92861 2.79872 10.92800 -0.877558 0.937254 -0.900796
4.53859 7.30974 3.91782 0.269900 -0.518259 1.740912
4.81200 7.74963 11.00849 1.093263 1.083543 1.281677
10.20047 2.67548 4.27204 -0.449233 1.713626 1.769863
10.13704 3.00415 10.83439 1.439019 -1.331719 1.340189
9.59108 7.38579 4.00607 2.319562 -1.583888 0.138028
9.98627 8.13551 10.95658 -5.278528 -0.616749 0.793612
10.08002 1.61239 4.27752 0.193157 -1.083968 0.388233
4.82491 3.55325 4.96307 -0.976815 -0.927469 -0.362777
10.28276 1.84142 10.85974 -0.510419 1.839349 -0.151467
4.37362 3.56892 11.52924 0.112594 -0.877518 0.026501
9.73297 6.27184 4.31022 -0.427763 1.620947 -0.669147
4.10324 7.74164 4.82339 -0.350384 0.443117 0.179557
9.77542 7.16916 11.56139 0.408207 1.133613 -1.361183
4.53569 8.32944 11.94691 0.320145 0.153180 -1.326775
4.61464 1.74482 4.73300 0.471913 0.454515 0.010280
9.61660 3.10813 5.23039 1.328037 -0.672810 -1.897370
4.83823 1.78919 11.31303 -0.233240 -0.280113 0.187095
9.62261 3.29030 11.78815 0.102256 -0.115983 -0.654871
4.37173 6.22681 4.14646 0.468405 0.486305 -0.632215
9.07593 7.88042 4.78345 -0.856929 0.561035 1.486528
4.58732 6.81006 11.46285 0.217323 -1.418040 -0.416774
9.48686 8.90719 11.64194 0.656684 -0.634979 -0.772209
-----------------------------------------------------------------------------------
total drift: -0.000000 0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = -809.90852542 eV
ML energy without entropy= -809.90852542 ML energy(sigma->0) = -809.90852542
RANDOM_SEED = 599167370 138690 0
mean value of Nose-termostat : 1.000 mean value of : 566.394
mean temperature /<1/S> : 566.394
--------------------------------------- Ionic step 201 -------------------------------------------
RANDOM_SEED = 599167370 139380 0
--------------------------------------- Ionic step 202 -------------------------------------------
RANDOM_SEED = 599167370 140070 0
--------------------------------------- Ionic step 203 -------------------------------------------
RANDOM_SEED = 599167370 140760 0
--------------------------------------- Ionic step 204 -------------------------------------------
RANDOM_SEED = 599167370 141450 0
--------------------------------------- Ionic step 205 -------------------------------------------
RANDOM_SEED = 599167370 142140 0
--------------------------------------- Ionic step 206 -------------------------------------------
--------------------------------------------
Iteration 206( 1) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 206( 2) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 206( 3) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 206( 4) number of electron 511.9999691 magnetization
--------------------------------------------
Iteration 206( 5) number of electron 511.9999694 magnetization
--------------------------------------------
Iteration 206( 6) number of electron 511.9999693 magnetization
--------------------------------------------
Iteration 206( 7) number of electron 511.9999695 magnetization
--------------------------------------------
Iteration 206( 8) number of electron 511.9999694 magnetization
--------------------------------------------
Iteration 206( 9) number of electron 511.9999694 magnetization
--------------------------------------------
Iteration 206( 10) number of electron 511.9999694 magnetization
--------------------------------------------
Iteration 206( 11) number of electron 511.9999694 magnetization
--------------------------------------------
Iteration 206( 12) number of electron 511.9999694 magnetization
--------------------------------------------
Iteration 206( 13) number of electron 511.9999694 magnetization
--------------------------------------------
Iteration 206( 14) number of electron 511.9999694 magnetization
--------------------------------------------
Iteration 206( 15) number of electron 511.9999694 magnetization
--------------------------------------------
Iteration 206( 16) number of electron 511.9999694 magnetization
--------------------------------------------
Iteration 206( 17) number of electron 511.9999694 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -6.3172882 19.7839038 -20.8660344 -10.7869469 0.9610062 6.1097114
in kB -7.5558686 23.6627764 -24.9570717 -12.9018577 1.1494230 7.3075939
external PRESSURE = -2.9500546 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.91 kB
total pressure = 3.96 kB
Total+kin. -0.557 30.101 -17.676 -12.502 1.090 8.484
energy-cutoff : 400.00
volume of cell : 1339.54
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.81808 0.48300 1.01677 -0.058932 1.453114 0.610926
2.29176 0.54701 6.24423 -2.226982 1.042468 -0.591056
4.17261 2.92115 2.64908 -0.694272 0.385449 0.492218
1.72188 2.89975 4.47405 1.055606 0.225354 -1.255025
4.72982 0.63230 7.73348 0.487244 -2.221541 2.158044
2.55288 0.87327 12.93386 -2.129526 -1.372965 -1.595768
3.97262 2.95933 9.37200 -0.458063 -0.109625 -0.649906
1.71433 3.09141 11.23808 -1.504017 -0.563873 -2.046747
4.46282 5.29212 0.92300 0.517774 -0.890896 -0.636760
1.98408 5.47871 5.85835 0.755082 -0.360599 1.944061
3.59689 7.74086 2.44346 -0.324960 -0.546562 0.115109
1.02005 7.72406 4.16910 3.140277 -1.552668 2.312989
4.50554 5.51100 7.67342 -0.704726 -1.592561 -0.159748
2.32393 5.56937 12.69709 -1.552241 -1.208534 -1.336415
3.85319 7.98207 9.44121 0.043195 1.102753 -0.856840
1.48276 7.96548 11.00285 0.300498 1.045985 -0.831108
9.78939 0.51788 0.97857 -0.300949 0.198413 -1.325959
7.41265 0.73720 6.17728 -1.185228 -1.079371 0.531282
9.32300 3.07207 2.64427 0.838327 0.551339 0.422438
6.81615 3.01969 4.33530 0.936846 2.416400 0.339256
9.80128 1.10499 7.75929 0.281001 -1.994495 1.157937
7.56705 1.06160 12.73114 -0.219705 0.265511 2.003984
9.08286 3.43471 9.39603 0.611982 0.017347 0.411404
6.60850 3.38489 11.08295 0.130361 -0.010027 0.185131
9.62193 5.36248 0.67321 0.401429 -3.301571 -0.089914
7.02223 5.60073 6.01317 0.278416 0.663802 -2.062022
8.68578 7.71190 2.37337 0.829366 -1.267621 1.014658
6.22472 7.87457 4.10048 0.767079 0.577770 1.891264
9.65863 5.88765 7.67980 1.834875 -2.154841 -0.699441
7.23162 5.84917 12.85807 2.189616 -0.224107 -1.665276
9.01278 8.29512 9.27693 -0.067463 -1.327842 0.165991
6.61618 8.12848 10.90876 0.301413 -1.356284 -0.333549
4.10003 4.47845 2.23643 0.091607 0.157264 0.230106
2.55234 2.12319 5.71385 -0.830501 -0.638812 -0.328067
4.72651 2.10172 1.36321 -0.055940 -0.680571 0.236609
1.69555 4.60914 4.47019 0.223752 -1.153243 1.672419
2.69085 2.57220 3.15017 -2.353776 -0.746863 0.011588
0.57745 9.50143 0.08581 -1.162745 -0.793878 1.682684
3.77940 5.40537 13.24421 2.845722 -0.361258 1.235671
4.26583 4.48468 8.93729 -0.476742 1.256310 -0.390326
2.20611 2.37986 12.59705 0.322227 1.098546 0.118989
4.47228 2.14809 8.03406 -1.147740 1.817448 0.093443
2.19433 4.62479 11.35094 -0.075731 1.095860 0.343702
2.46117 2.49301 9.87175 0.021896 0.679212 -0.341327
1.10356 0.80688 7.39090 1.179519 -1.118694 -0.944591
3.56141 5.06096 6.37256 -1.047604 1.057200 0.274990
4.07913 9.24954 2.03140 -1.089983 0.140222 0.290498
1.85333 7.07606 5.61518 -0.946802 -0.472988 -1.992226
4.20572 6.81533 1.23484 -1.014718 1.796371 -0.332148
1.26859 9.21427 4.69247 -0.357816 2.611647 0.190379
1.99005 7.38798 2.89741 1.182273 0.897011 -1.704341
0.83621 4.52914 0.17459 -0.092196 0.839747 0.007565
4.02405 0.77108 13.45544 1.120916 -0.856292 0.226464
4.05612 9.53553 8.88723 0.081265 -0.889774 0.150200
2.08710 7.07431 12.27399 -0.491187 2.107931 -0.843102
4.35751 7.00999 8.21125 0.225043 0.349547 0.039823
1.91305 9.60773 11.22354 -0.149578 -1.288393 0.903312
2.26502 7.56060 9.56534 -0.564886 0.418313 1.588163
0.99048 5.13521 7.16983 -1.429748 -0.162274 -0.436515
3.17843 9.48811 6.46260 0.496440 0.755093 -0.372980
9.73686 4.55613 2.10237 -1.134707 -0.323150 0.249008
7.49870 2.27774 5.70376 -0.551343 1.024077 -1.519622
9.68170 2.04939 1.47672 0.521767 -0.960987 -1.253277
6.86777 4.73496 4.61907 0.436967 -2.125314 0.569204
7.75068 2.86189 2.93980 -2.091345 -0.187339 1.488233
5.81526 9.81729 0.17164 0.172433 -0.176297 -0.402836
8.84820 5.43186 13.09485 -0.907338 0.041079 0.348525
9.36168 5.00064 9.06250 -0.063308 1.008165 -1.234154
7.45633 2.58092 12.27306 -0.763760 1.193578 -0.298137
9.36644 2.64065 7.97990 -0.259436 -0.271477 0.284852
6.55877 5.01626 11.61017 0.375891 -2.148218 -0.564879
7.50914 3.07711 9.72215 -0.346422 1.022790 0.542523
6.28254 0.54257 7.36613 1.179160 -0.219306 -1.088439
8.55272 5.62612 6.49489 1.460425 -0.558029 1.082642
8.93045 9.23811 1.96315 0.794377 1.136334 -0.766766
6.79466 7.10174 5.45228 -0.312339 0.656244 -0.396835
9.25613 6.81619 1.09487 -0.848292 2.935275 0.961942
6.45243 9.44811 4.63515 -0.287174 -0.582037 -1.589217
7.11489 7.57550 2.76198 -0.283281 -0.250611 -0.400036
6.10847 5.08723 0.69072 -1.758874 -0.010859 0.202815
8.55203 10.42053 12.98421 2.729552 -0.110003 1.220851
9.17766 9.81372 8.87135 0.481307 3.092511 -1.762780
7.23567 7.36387 12.28572 -0.038151 0.744965 -0.794773
9.73842 7.40293 8.11756 -0.507854 1.101726 0.051045
6.76451 9.68670 11.26533 -0.200232 0.035497 -1.523970
7.39343 7.93670 9.39214 -0.456096 -0.338287 1.975167
6.03283 5.22780 7.19215 -0.271011 -0.274926 0.632904
8.40540 9.85780 6.37450 0.491717 1.054743 0.336915
5.00822 2.76511 4.21702 2.474390 -4.085811 0.249494
4.88338 2.72638 10.88803 1.640713 2.134036 0.732280
4.52113 7.33702 3.90447 0.262408 3.250243 -0.317777
4.83283 7.71354 10.99135 -0.369971 -1.034329 -0.562291
10.21726 2.71720 4.20863 -0.058025 -0.081788 0.982738
10.14954 3.00929 10.87544 0.190676 0.744573 -0.654632
9.64691 7.38570 3.97168 -0.999884 -0.526602 -0.424990
9.86929 8.08781 10.87709 1.590802 1.297640 -0.877512
10.09544 1.64288 4.52301 0.066706 0.770215 -0.381100
4.56626 3.18440 5.07935 -0.669836 1.214351 0.876578
10.27216 1.94706 10.80194 0.113911 -1.260659 -0.089301
4.40032 3.47262 11.54989 -0.228186 -0.189933 0.039905
9.64095 6.34245 4.39242 0.115440 0.616136 -0.831524
3.85501 7.82203 4.60270 0.070225 -0.350796 1.286749
9.80759 7.15131 11.36552 -0.811536 -1.064144 0.722685
4.53962 8.09578 12.00293 -0.221531 -0.041301 -0.906860
4.87402 1.62433 4.50457 0.212243 1.541314 -0.782820
9.62962 3.32636 4.94765 0.459428 -0.354425 -0.103686
4.61495 1.77968 11.25483 0.262428 -1.576297 0.686634
9.44638 3.10876 11.69824 0.246944 0.410432 0.607041
4.56287 6.32155 3.89675 -0.262389 -3.348641 0.716563
9.14969 7.93525 4.76960 -0.604275 0.376245 0.276428
4.70041 6.59705 11.01441 0.425421 0.481349 0.326248
9.50463 8.95359 11.42905 -0.248244 -0.134804 0.839139
-----------------------------------------------------------------------------------
total drift: -0.003221 0.021549 -0.006970
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.2006071841 eV
energy without entropy= -811.2721456425 energy(sigma->0) = -811.22445334
d Force =-0.9163438E-01[-0.124E+02, 0.122E+02] d Energy =-0.5365506E+00 0.445E+00
d Force =-0.2443335E+02[-0.478E+01,-0.441E+02] d Ewald =-0.4654480E+02 0.221E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 142830 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 207 -------------------------------------------
RANDOM_SEED = 599167370 143520 0
--------------------------------------- Ionic step 208 -------------------------------------------
RANDOM_SEED = 599167370 144210 0
--------------------------------------- Ionic step 209 -------------------------------------------
RANDOM_SEED = 599167370 144900 0
--------------------------------------- Ionic step 210 -------------------------------------------
RANDOM_SEED = 599167370 145590 0
--------------------------------------- Ionic step 211 -------------------------------------------
RANDOM_SEED = 599167370 146280 0
--------------------------------------- Ionic step 212 -------------------------------------------
RANDOM_SEED = 599167370 146970 0
--------------------------------------- Ionic step 213 -------------------------------------------
RANDOM_SEED = 599167370 147660 0
--------------------------------------- Ionic step 214 -------------------------------------------
RANDOM_SEED = 599167370 148350 0
--------------------------------------- Ionic step 215 -------------------------------------------
RANDOM_SEED = 599167370 149040 0
--------------------------------------- Ionic step 216 -------------------------------------------
--------------------------------------------
Iteration 216( 1) number of electron 511.9999694 magnetization
--------------------------------------------
Iteration 216( 2) number of electron 511.9999694 magnetization
--------------------------------------------
Iteration 216( 3) number of electron 511.9999694 magnetization
--------------------------------------------
Iteration 216( 4) number of electron 511.9999825 magnetization
--------------------------------------------
Iteration 216( 5) number of electron 511.9999826 magnetization
--------------------------------------------
Iteration 216( 6) number of electron 511.9999825 magnetization
--------------------------------------------
Iteration 216( 7) number of electron 511.9999825 magnetization
--------------------------------------------
Iteration 216( 8) number of electron 511.9999825 magnetization
--------------------------------------------
Iteration 216( 9) number of electron 511.9999825 magnetization
--------------------------------------------
Iteration 216( 10) number of electron 511.9999825 magnetization
--------------------------------------------
Iteration 216( 11) number of electron 511.9999825 magnetization
--------------------------------------------
Iteration 216( 12) number of electron 511.9999825 magnetization
--------------------------------------------
Iteration 216( 13) number of electron 511.9999825 magnetization
--------------------------------------------
Iteration 216( 14) number of electron 511.9999825 magnetization
--------------------------------------------
Iteration 216( 15) number of electron 511.9999825 magnetization
--------------------------------------------
Iteration 216( 16) number of electron 511.9999825 magnetization
--------------------------------------------
Iteration 216( 17) number of electron 511.9999825 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -16.0875513 6.3019648 -1.6063301 -12.4508422 0.0280524 3.1626363
in kB -19.1850597 7.5153495 -1.9156140 -14.8481361 0.0334537 3.7715725
external PRESSURE = -4.5284414 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.64 kB
total pressure = 2.11 kB
Total+kin. -13.880 15.182 5.031 -14.181 0.061 3.916
energy-cutoff : 400.00
volume of cell : 1343.50
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.86491 0.50103 1.07332 -0.208279 0.034023 -3.966467
2.16367 0.54004 6.20915 1.761944 2.782928 0.678797
4.16555 2.88669 2.69966 -1.386999 -1.094864 0.915086
1.76214 2.96387 4.47715 -1.004719 -0.381371 1.201014
4.77966 0.59549 7.71054 -0.789687 2.258931 2.036090
2.45331 0.74720 12.98006 1.190243 1.000838 -0.731572
4.01185 2.95854 9.41074 0.311686 -0.528327 -0.195509
1.68522 3.08219 11.22627 -0.672298 -0.758328 -1.597336
4.51054 5.22623 0.93709 -2.668682 -0.462222 -0.005148
1.98063 5.52885 6.00505 0.257044 -1.224685 -1.474322
3.65887 7.73202 2.50951 1.404164 0.315665 -0.177587
1.06621 7.74564 4.14451 0.393487 -0.011400 1.543368
4.56742 5.42406 7.64578 -2.121063 0.871700 -0.544768
2.29453 5.52847 12.63991 1.075981 1.310617 0.983374
3.75830 7.97430 9.27736 0.716031 0.473308 0.238645
1.46651 7.91455 11.06268 -2.259709 2.137103 -0.293847
9.78780 0.47536 0.91316 0.845505 0.860629 2.827391
7.38821 0.80112 6.15276 -1.171058 -0.724987 -2.067138
9.30224 3.01992 2.58771 -0.369338 0.157106 1.119110
6.86591 3.18252 4.23918 -0.755822 -4.855643 -0.101309
9.75621 1.00703 7.77726 3.232339 2.914518 -3.893326
7.62779 0.98120 12.72001 -2.782026 1.943017 0.662765
9.11828 3.42018 9.37553 -0.922296 1.422614 -0.032969
6.72487 3.35499 11.10515 -1.301060 -0.206918 -1.002196
9.55926 5.26618 0.65052 -0.644260 1.741320 0.349000
7.00925 5.63306 5.98493 3.440549 0.228590 1.245258
8.74989 7.59863 2.32250 -3.795570 3.647432 -0.570649
6.18735 7.92501 4.11650 3.324682 0.036652 -1.653968
9.74456 5.82207 7.65861 -0.756476 1.790468 0.525849
7.28483 5.83681 12.71336 -1.464716 -0.148380 0.233428
8.94420 8.32541 9.15939 0.802085 -0.505569 2.371336
6.57218 8.09747 10.92211 0.385759 -1.074102 -1.476357
4.21572 4.42097 2.31663 -0.187079 1.423569 -0.624711
2.48041 2.16875 5.77302 -1.211586 -0.656024 -0.615426
4.77277 2.10257 1.40295 -0.528054 -0.897511 -0.147727
1.66319 4.61783 4.60647 0.392090 -0.128066 1.498841
2.58014 2.49384 3.18851 1.870327 0.096513 -2.335640
0.51932 9.35423 0.10159 0.173468 -0.679530 0.937526
3.81338 5.24032 13.26488 -0.425209 0.730906 0.533336
4.22430 4.47349 8.86909 -0.238267 0.994368 0.785259
2.01860 2.31145 12.66704 0.679161 0.532564 -1.151304
4.42432 2.21719 8.01882 0.350291 -1.946475 -0.563202
2.18521 4.67432 11.28580 -0.667138 -0.773167 0.216818
2.41517 2.69545 9.77047 0.185727 -0.378881 0.968086
1.16392 0.66478 7.47748 -1.218818 -0.996197 -0.327980
3.54132 5.10828 6.30411 0.755000 0.838676 1.658048
4.12336 9.27481 2.00395 -1.297410 -1.794210 1.889077
1.73372 7.05183 5.53375 -0.234675 0.560714 -0.767859
4.24088 6.74808 1.32863 -1.034223 1.456446 -0.091620
1.16404 9.35946 4.59452 -0.460300 -1.171716 -0.947596
2.10620 7.48935 2.89147 -1.589914 0.371711 -0.499261
0.72335 4.64317 0.07611 0.677359 -0.478807 0.385126
3.57481 10.26973 12.99609 1.125814 0.752206 2.590672
4.08920 9.60775 8.87562 -0.803643 -2.479321 -0.287636
2.05911 7.12857 12.32829 0.877763 -1.212473 0.610009
4.35621 6.99917 8.09243 -0.742975 -0.064698 -0.478121
1.91037 9.50272 11.29553 -0.605166 -0.492541 -0.418182
2.14248 7.62552 9.64927 2.499084 -0.393969 -2.058824
0.98342 5.23987 7.25116 1.237012 -0.960411 -0.670695
3.28286 9.68711 6.24018 -0.974485 -0.284805 -0.208936
9.54408 4.58760 2.12240 -0.648114 -0.532017 -0.412511
7.50409 2.29118 5.47528 0.092568 -0.852061 1.362152
9.79805 2.09409 1.34663 -0.030300 -0.779967 0.162353
6.90200 4.62404 4.76116 0.366759 2.591205 -0.276863
7.64797 2.72037 2.88791 1.486048 1.043066 -0.556474
5.86401 9.77251 0.08063 -1.978772 -0.245304 1.344201
8.80893 5.48908 13.04030 0.462664 -1.456571 0.287288
9.36620 5.04046 8.98659 -0.152779 -2.328535 1.654421
7.28831 2.56052 12.38933 1.356078 -0.357913 -0.000960
9.44815 2.61829 7.96628 -0.227727 -0.591455 0.691164
6.65995 4.96568 11.45281 0.840863 0.328912 0.826052
7.46970 3.12735 9.65952 1.725702 0.393954 0.197706
5.91021 10.16535 7.09623 0.726466 0.206519 -1.572260
8.59741 5.57352 6.59123 -1.919160 -0.323128 -2.064675
8.92799 9.18736 1.82641 0.818194 0.526364 0.051323
6.73726 7.05377 5.37529 0.758379 0.877253 0.595949
9.14944 6.85890 0.98665 1.053768 -2.226413 -1.084300
6.47286 9.45605 4.51898 -0.022624 1.586469 1.291821
7.09072 7.70979 2.68810 -0.038797 -1.232836 0.971715
6.01243 5.04261 0.54681 2.767751 -0.123162 -2.072136
9.03212 0.91376 13.36122 1.193949 -0.780442 -1.903485
9.20521 9.87713 8.72959 -1.147483 -1.642708 3.283654
7.32742 7.39905 12.26392 -1.101078 0.463775 -1.168094
9.73109 7.39151 8.12348 -0.361901 0.105920 -0.982259
6.72578 9.69801 11.14956 0.345158 0.210409 -0.404051
7.35806 7.89393 9.41391 0.235147 0.139282 0.995112
6.10089 5.27883 7.23484 -0.104856 -0.630403 0.099730
8.40905 9.96781 6.23995 0.334339 0.265151 0.361625
5.12001 2.65654 4.19994 -0.116747 -1.403944 -0.502370
5.02928 2.70622 10.96493 -1.775933 1.352609 -0.475096
4.56129 7.34822 4.03603 -2.326420 0.330910 0.064561
4.81896 7.54924 10.74790 -0.698715 1.056444 1.013890
10.25181 2.78442 4.18738 -0.445185 0.729790 -0.420163
10.08139 3.01012 10.91759 1.426517 0.000250 -0.263585
9.54379 7.49662 3.86421 2.381275 -0.847051 1.818978
9.85667 8.14516 10.79511 0.239724 0.714695 -0.301904
10.19085 1.72951 4.17149 0.364234 -1.901670 0.192790
4.61752 3.26074 4.90383 -0.677202 1.179655 1.189667
10.10992 1.89532 10.90457 0.090693 0.307877 0.292865
4.45310 3.51377 11.57141 0.646284 -1.499986 -0.055917
9.41230 6.53185 4.37217 0.658799 -0.514328 -0.368544
4.05594 7.67476 4.96512 -0.025840 0.472857 -0.347745
9.58426 7.11689 10.94532 -0.061696 -1.010023 0.719286
4.31809 8.10123 11.59827 0.352395 -0.426080 -0.284585
4.76909 1.65181 4.52949 0.956973 0.060675 -0.099635
9.72513 3.00612 5.13108 -0.155473 0.474415 -0.302164
4.92711 1.66769 11.33585 -0.154176 0.582528 0.097995
9.76451 3.33931 11.92332 -0.770524 -0.063796 -0.447127
4.52431 6.28465 4.19613 0.229288 -0.894660 -0.343403
8.89286 8.02318 4.54351 -0.109890 1.191007 0.310578
4.66239 6.48144 10.94727 0.232950 -0.059142 -0.004352
9.38805 8.74792 11.60047 0.226479 -0.380489 -0.184723
-----------------------------------------------------------------------------------
total drift: -0.010352 0.007439 0.001619
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.6087836596 eV
energy without entropy= -810.6936765335 energy(sigma->0) = -810.63708128
d Force =-0.6653819E+00[-0.148E+02, 0.134E+02] d Energy =-0.5918235E+00-0.736E-01
d Force =-0.1496922E+01[-0.843E+01, 0.544E+01] d Ewald =-0.1958631E+02 0.181E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 149730 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 217 -------------------------------------------
RANDOM_SEED = 599167370 150420 0
--------------------------------------- Ionic step 218 -------------------------------------------
RANDOM_SEED = 599167370 151110 0
--------------------------------------- Ionic step 219 -------------------------------------------
RANDOM_SEED = 599167370 151800 0
--------------------------------------- Ionic step 220 -------------------------------------------
RANDOM_SEED = 599167370 152490 0
--------------------------------------- Ionic step 221 -------------------------------------------
RANDOM_SEED = 599167370 153180 0
--------------------------------------- Ionic step 222 -------------------------------------------
RANDOM_SEED = 599167370 153870 0
--------------------------------------- Ionic step 223 -------------------------------------------
RANDOM_SEED = 599167370 154560 0
--------------------------------------- Ionic step 224 -------------------------------------------
RANDOM_SEED = 599167370 155250 0
--------------------------------------- Ionic step 225 -------------------------------------------
RANDOM_SEED = 599167370 155940 0
--------------------------------------- Ionic step 226 -------------------------------------------
RANDOM_SEED = 599167370 156630 0
--------------------------------------- Ionic step 227 -------------------------------------------
RANDOM_SEED = 599167370 157320 0
--------------------------------------- Ionic step 228 -------------------------------------------
RANDOM_SEED = 599167370 158010 0
--------------------------------------- Ionic step 229 -------------------------------------------
--------------------------------------------
Iteration 229( 1) number of electron 511.9999825 magnetization
--------------------------------------------
Iteration 229( 2) number of electron 511.9999825 magnetization
--------------------------------------------
Iteration 229( 3) number of electron 511.9999825 magnetization
--------------------------------------------
Iteration 229( 4) number of electron 511.9999923 magnetization
--------------------------------------------
Iteration 229( 5) number of electron 511.9999925 magnetization
--------------------------------------------
Iteration 229( 6) number of electron 511.9999928 magnetization
--------------------------------------------
Iteration 229( 7) number of electron 511.9999928 magnetization
--------------------------------------------
Iteration 229( 8) number of electron 511.9999927 magnetization
--------------------------------------------
Iteration 229( 9) number of electron 511.9999927 magnetization
--------------------------------------------
Iteration 229( 10) number of electron 511.9999927 magnetization
--------------------------------------------
Iteration 229( 11) number of electron 511.9999927 magnetization
--------------------------------------------
Iteration 229( 12) number of electron 511.9999927 magnetization
--------------------------------------------
Iteration 229( 13) number of electron 511.9999927 magnetization
--------------------------------------------
Iteration 229( 14) number of electron 511.9999927 magnetization
--------------------------------------------
Iteration 229( 15) number of electron 511.9999927 magnetization
--------------------------------------------
Iteration 229( 16) number of electron 511.9999927 magnetization
--------------------------------------------
Iteration 229( 17) number of electron 511.9999927 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -24.0723716 -15.2212378 -34.6637711 -0.5899585 13.3101493 9.6464293
in kB -28.5875406 -18.0762311 -41.1655312 -0.7006149 15.8066866 11.4557757
external PRESSURE = -29.2764343 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.57 kB
total pressure = -21.71 kB
Total+kin. -21.406 -10.370 -33.352 -0.185 14.642 11.804
energy-cutoff : 400.00
volume of cell : 1349.13
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68000 0.45460 1.01591 2.389498 -1.344380 1.059880
2.21117 0.69903 6.18931 1.091994 -1.410516 -0.672160
4.05475 2.81433 2.74016 -0.145486 1.264012 -0.229061
1.63504 3.01723 4.42810 0.062794 -1.825253 -3.083149
4.77319 0.66190 7.72962 -0.295056 0.071132 0.007555
2.38419 0.74753 12.93078 0.630951 -1.581058 1.960579
3.94376 2.97849 9.37512 -0.130267 2.283728 0.854654
1.63059 3.08058 11.16953 -0.366487 -1.752671 -1.932130
4.46242 5.24362 0.90763 0.309138 -0.407512 0.510388
1.93606 5.45746 6.06373 0.093756 2.038013 -2.355986
3.73366 7.72719 2.50781 0.003023 1.502446 -0.912550
1.16198 7.81853 4.05569 -0.122587 0.631758 1.835485
4.53894 5.48561 7.62483 -1.305725 -0.497422 2.149241
2.33275 5.54284 12.71518 -0.734468 1.237892 -0.917913
3.80794 7.97063 9.14835 0.587455 1.815530 1.562598
1.46561 7.88025 11.03957 1.355735 1.715796 -0.671825
9.80286 0.50468 0.87567 1.057751 -2.857064 0.133461
7.39141 0.73663 6.14929 0.576538 -0.322657 -0.745070
9.26459 3.01183 2.56976 0.138568 -0.698572 0.779002
6.93541 3.06978 4.26860 -1.721762 0.654585 0.094643
9.90912 1.02047 7.63630 1.334271 -0.633641 4.012436
7.47868 0.98168 12.71205 1.451053 -0.804266 0.525706
9.15393 3.46838 9.34369 -0.339648 -0.816985 0.221355
6.73541 3.36291 11.03268 0.436861 0.818883 -0.865775
9.50911 5.33303 0.70727 0.365335 0.334427 -1.928734
7.08765 5.69882 5.98786 1.367171 -1.730237 -0.032521
8.67406 7.66843 2.24057 -0.304540 4.013027 2.233375
6.26925 7.95668 4.05068 1.031456 1.288993 0.525926
9.70071 5.88939 7.69292 1.590469 -1.043968 -0.223718
7.28673 5.87463 12.62458 0.517787 -1.706476 0.257531
9.05248 8.26085 9.21377 -0.156147 2.308885 0.004058
6.46340 8.00083 10.75976 3.461894 3.279155 1.193418
4.13639 4.42632 2.23561 0.091638 -1.339513 1.615747
2.26181 2.26206 5.67382 1.347238 -1.606362 2.009223
4.71874 2.00910 1.46254 -0.948235 0.274449 -0.101935
1.47741 4.53871 4.78237 0.912801 1.803386 0.007449
2.38892 2.56792 2.97532 1.822756 0.713690 0.923618
0.66878 9.28210 0.26734 -1.338257 1.313496 -0.785646
3.44173 4.71254 -0.20427 -0.788002 -0.733204 -1.333049
3.95909 4.60444 8.97760 1.421734 1.067001 -2.059718
1.99480 2.25156 12.58786 0.542510 2.076609 -0.956705
4.43859 2.18790 8.07526 0.281228 0.858500 -0.772688
1.96764 4.65600 11.37234 0.669746 0.403596 0.768487
2.35621 2.64653 9.65577 0.384475 0.102907 2.226227
1.25940 0.47402 7.46945 -0.971332 0.669393 -0.171021
3.52218 5.19122 6.37973 -0.070734 -0.107728 -0.244142
4.05221 9.30065 2.05885 -0.032315 -0.460630 -0.523989
1.66710 7.00955 5.43573 0.888826 -1.205656 0.528231
4.19525 6.79107 1.19432 -0.504321 1.660955 1.468491
1.15643 9.40891 4.60598 0.360661 -0.268101 -0.448840
2.14054 7.73345 2.77309 -0.969109 -0.839039 -0.309580
0.73798 4.83563 0.13517 -1.423410 -0.536881 1.978034
3.51279 10.20265 13.05917 -1.752917 0.493383 -1.106999
3.98101 9.59919 8.71680 -0.141487 -2.673973 1.843137
2.29229 7.15284 12.32699 -0.720185 0.210949 -1.571750
4.34176 7.08808 7.94810 0.452147 -1.070394 -1.271980
1.61800 9.58848 11.20245 0.399135 -2.148441 -0.281238
2.30177 7.63269 9.57212 -2.072976 -0.232409 1.259230
0.96546 5.08402 7.24936 -1.551909 0.310729 1.488106
3.27336 9.77340 6.23322 -1.103991 0.800140 -1.192930
9.27638 4.60588 2.12166 0.680158 -0.799133 0.034579
7.49287 2.20040 5.50283 0.418020 0.991387 1.160021
9.85249 1.97967 1.43675 -0.405987 2.629523 0.262256
7.04910 4.67966 4.66490 -0.248122 -0.015610 0.554588
7.66001 2.68499 2.86230 0.621187 0.362582 -0.028425
5.74646 9.70011 0.08195 -0.503656 0.695938 -0.474285
8.80999 5.30884 13.10736 -1.040977 0.831928 -0.185742
9.47080 5.03115 9.07195 -0.134824 1.215223 -0.895888
7.29803 2.57099 12.34380 0.361318 -0.358227 -0.002827
9.51311 2.51581 8.09465 0.207413 0.350972 -1.860313
6.94344 4.99259 11.18515 -0.096059 1.530071 2.842839
7.55145 3.18054 9.63014 0.352936 -0.514425 -0.054792
6.34413 0.55438 7.39381 1.002861 -0.225564 -1.177293
8.63757 5.43302 6.56202 -1.087677 0.725425 -0.411314
8.91172 9.27249 1.79161 -0.360532 -0.626289 -0.023768
6.80814 7.16484 5.39072 0.844406 -0.248377 0.746609
9.14129 6.91608 0.94951 0.527268 -2.137853 -1.574733
6.61503 9.56061 4.41005 -0.797445 -1.679376 -0.072764
7.04722 7.64513 2.63769 0.196372 -0.848880 0.335592
5.96490 4.97323 0.41047 1.497319 0.367482 -1.858278
9.16030 0.85282 13.11606 -1.385347 0.071176 0.094638
9.21199 9.87347 8.69818 -0.302039 -1.688816 0.439174
7.27017 7.45883 12.21694 -1.018488 -0.804792 -1.368393
9.75354 7.48490 7.96298 -0.455148 -0.900488 -0.207294
6.71129 9.67964 11.02439 -0.104918 0.120540 0.758927
7.42310 7.83855 9.38267 0.141863 -0.444061 0.786288
6.12261 5.29089 7.29145 -0.082167 -0.024282 -1.293358
8.47243 10.05071 6.17596 -0.919254 -0.466814 -0.896447
5.14946 2.53040 4.24005 -0.278911 -1.048382 -0.659727
5.03014 2.85342 10.92566 -1.780948 -0.116560 -1.536961
4.52803 7.49925 4.13615 0.571114 -2.186818 -1.026118
4.75567 7.60038 10.71613 -0.630160 -0.234506 -0.508025
0.00502 2.38861 4.22728 -2.990029 -0.777183 1.604060
10.18043 2.97017 10.71833 -1.342032 1.015563 2.727793
9.73017 7.49419 3.78399 -1.374870 1.968309 0.611710
9.93695 7.94646 10.86248 -0.507537 -0.324645 -1.301976
10.20123 1.64778 4.41171 0.167258 1.006818 -0.746395
4.65591 2.85237 5.16733 0.069173 0.064022 0.030314
9.98690 1.90569 10.86178 0.420905 -0.371628 -0.015862
4.45617 3.26302 11.76521 0.050992 -0.174485 0.193856
9.82786 6.51455 4.21575 -0.268283 -0.792757 0.134248
4.09855 7.69826 5.10995 -0.555434 1.000526 0.006019
9.70247 6.91902 11.19034 -0.175296 0.269381 0.014586
4.09898 7.95374 11.54744 1.024607 -0.138980 -0.137934
5.31211 1.39636 4.32057 -0.540148 1.116126 -0.187915
9.83977 3.25602 5.07824 -0.019387 -0.522483 -1.519546
5.07299 1.77752 10.95779 -0.022778 -1.036473 0.695878
9.62892 3.42054 11.63939 0.631749 -0.457597 -0.959426
4.61944 6.38296 4.27771 0.057342 0.354220 -0.492943
9.20785 8.18028 4.61897 0.796980 -1.378021 -1.516010
4.92805 6.52064 10.81514 -0.921265 -0.571979 -0.128822
9.39393 8.70707 11.43566 0.278180 -0.126137 0.752852
-----------------------------------------------------------------------------------
total drift: -0.013261 0.008028 -0.002278
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.2414205893 eV
energy without entropy= -811.3551056645 energy(sigma->0) = -811.27931561
d Force = 0.5916771E+00[-0.143E+02, 0.155E+02] d Energy = 0.6326369E+00-0.410E-01
d Force = 0.1230164E+03[ 0.116E+03, 0.130E+03] d Ewald = 0.1024602E+03 0.206E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 158700 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 230 -------------------------------------------
RANDOM_SEED = 599167370 159390 0
--------------------------------------- Ionic step 231 -------------------------------------------
RANDOM_SEED = 599167370 160080 0
--------------------------------------- Ionic step 232 -------------------------------------------
RANDOM_SEED = 599167370 160770 0
--------------------------------------- Ionic step 233 -------------------------------------------
RANDOM_SEED = 599167370 161460 0
--------------------------------------- Ionic step 234 -------------------------------------------
RANDOM_SEED = 599167370 162150 0
--------------------------------------- Ionic step 235 -------------------------------------------
RANDOM_SEED = 599167370 162840 0
--------------------------------------- Ionic step 236 -------------------------------------------
RANDOM_SEED = 599167370 163530 0
--------------------------------------- Ionic step 237 -------------------------------------------
RANDOM_SEED = 599167370 164220 0
--------------------------------------- Ionic step 238 -------------------------------------------
RANDOM_SEED = 599167370 164910 0
--------------------------------------- Ionic step 239 -------------------------------------------
--------------------------------------------
Iteration 239( 1) number of electron 511.9999927 magnetization
--------------------------------------------
Iteration 239( 2) number of electron 511.9999927 magnetization
--------------------------------------------
Iteration 239( 3) number of electron 511.9999927 magnetization
--------------------------------------------
Iteration 239( 4) number of electron 511.9999893 magnetization
--------------------------------------------
Iteration 239( 5) number of electron 511.9999895 magnetization
--------------------------------------------
Iteration 239( 6) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 239( 7) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 239( 8) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 239( 9) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 239( 10) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 239( 11) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 239( 12) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 239( 13) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 239( 14) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 239( 15) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 239( 16) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 239( 17) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 239( 18) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 239( 19) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 239( 20) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 239( 21) number of electron 511.9999896 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -19.7676243 -33.5390489 -45.9873406 -4.9480916 -2.2832323 13.7073968
in kB -23.4486821 -39.7845732 -54.5509422 -5.8695079 -2.7084079 16.2599403
external PRESSURE = -39.2613991 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.15 kB
total pressure = -33.11 kB
Total+kin. -18.225 -33.915 -47.205 -6.343 -2.681 16.212
energy-cutoff : 400.00
volume of cell : 1350.66
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65498 0.34546 1.02177 1.689561 1.606550 0.054868
2.20787 0.69122 6.21490 -0.535176 -0.250278 -2.145888
4.06798 2.84298 2.74074 -1.105220 -0.982736 -1.040345
1.41940 2.94423 4.26846 2.134758 -0.661219 2.586533
4.77809 0.67815 7.76152 0.013449 -1.182719 -0.335706
2.36731 0.72939 13.01409 -0.946942 0.447501 -1.689140
3.88495 3.12376 9.32196 0.731011 -0.351949 -1.135418
1.57239 2.97942 11.08853 0.628182 1.320762 1.955640
4.47995 5.14931 0.93865 -0.412789 1.993339 -0.940351
1.92055 5.46667 5.97003 -0.239804 -0.147455 1.582127
3.70933 7.80442 2.45551 -1.024618 -1.698317 0.646252
1.15335 7.90040 4.09655 -1.119692 -1.141099 -0.060494
4.53706 5.47872 7.59651 0.166332 1.472115 -4.002205
2.30461 5.53472 12.68662 -1.529877 0.534373 1.014400
3.88434 7.95906 9.16202 -1.547449 -1.557834 -0.228442
1.59184 7.81874 10.98057 -1.702975 1.198782 -0.474778
9.85443 0.43197 0.89789 -5.635596 2.878367 1.887532
7.43698 0.73825 6.08551 0.272825 1.165611 -2.707582
9.23004 2.98912 2.59337 -1.499502 0.077535 -0.394205
6.85795 3.13743 4.32304 -0.812052 0.155334 -0.902661
9.95303 0.93480 7.80017 -3.087474 0.111771 -0.707352
7.48815 0.96436 12.76076 1.617759 0.988094 0.012663
9.08315 3.50727 9.27529 1.899382 -0.584878 0.690397
6.72018 3.36847 11.03067 0.125738 0.574191 -0.821875
9.46509 5.31823 0.73467 1.082639 0.630466 0.115432
7.13645 5.65837 6.00587 -1.398545 0.946671 -1.908773
8.63651 7.82893 2.27664 0.131497 -0.218251 -0.497724
6.27948 7.93526 4.09254 0.391632 -1.537283 -0.268446
9.63627 5.87050 7.61478 3.428973 0.606746 0.684670
7.33443 5.87288 12.60002 -1.334017 0.532096 -0.886690
9.07403 8.28655 9.24792 0.723416 -2.548579 0.584316
6.55810 8.12710 10.73917 -0.386853 0.550978 0.659536
4.08379 4.45234 2.35730 1.135650 -0.557952 -0.749374
2.26882 2.19422 5.59252 -0.643408 0.075938 0.199656
4.56187 1.91204 1.43549 -0.757461 1.366670 0.134051
1.51636 4.51448 4.74737 -0.688478 -0.663135 -1.083116
2.40815 2.66125 3.01256 0.717707 -0.243636 -0.507450
0.57044 9.42263 0.29820 3.980678 -0.780973 -1.673058
3.77612 5.21027 13.25429 0.925318 -0.082553 1.233538
4.04767 4.71340 8.85420 -0.938210 -2.254255 2.383575
2.13696 2.32989 12.58055 -0.206408 -1.099971 -1.004724
4.48963 2.25947 7.98854 -0.779895 0.560435 1.176547
1.91733 4.63505 11.38156 -0.140364 -1.042152 -0.154177
2.41650 2.51760 9.76347 0.094935 0.671356 -0.598646
1.17887 0.40386 7.44060 1.534325 0.235366 -0.326964
3.51353 5.11080 6.28054 0.435984 0.487880 1.281367
4.06322 9.28589 2.00344 0.088742 0.151266 0.739098
1.75082 6.99469 5.38406 -0.078777 0.091258 0.235683
4.24733 6.79009 1.30510 0.017185 -1.821505 -1.345074
1.15809 9.50362 4.50553 0.219181 -0.883210 0.498058
2.07721 7.77648 2.72767 -0.332342 -0.386809 0.281806
0.78407 4.84856 0.35473 0.399457 -0.086413 -1.188573
3.04155 9.61287 -0.41318 0.477466 -0.356073 -0.561976
4.01016 9.51888 8.80651 0.910299 2.080321 -2.292890
2.46602 7.11959 12.18412 -1.010756 -0.885468 0.075245
4.35419 7.08875 7.79930 -0.247410 0.731316 1.542667
1.59109 9.47176 11.27495 0.674773 0.412508 1.014655
2.23922 7.65449 9.47756 1.061631 -0.168152 0.100051
0.96046 5.04834 7.39591 0.484327 1.247838 -2.555403
3.20518 9.77444 6.17755 1.732932 0.815421 1.598061
9.25640 4.56165 2.17133 0.787544 0.562867 -1.174855
7.50203 2.37272 5.59123 0.039378 -2.368023 1.460315
9.72764 2.02939 1.42830 0.578771 -0.779886 -1.524826
7.04817 4.74987 4.64067 -0.676319 -0.430609 0.085564
7.67543 2.75772 2.95230 -1.997321 -0.174253 0.074583
5.68922 9.72942 0.03330 -0.181855 0.021048 -0.100447
8.76273 5.36388 13.11307 1.517275 0.238119 0.536636
9.31303 5.11926 8.98593 -0.592773 -1.737338 0.865368
7.35337 2.56986 12.35633 -0.681885 -0.114434 -0.828194
9.52375 2.49549 8.02399 0.237441 0.573812 0.313619
7.09972 5.01979 11.21557 -1.167621 -1.301500 0.504477
7.57109 3.13479 9.60077 -2.060542 -0.512483 0.905439
6.38208 0.55421 7.25507 -3.140651 -0.411514 1.387608
8.63321 5.47101 6.47900 0.358856 -0.538592 -0.793355
8.92440 9.40515 1.88989 -0.239240 -0.904347 -0.767638
6.86288 7.21562 5.49750 0.248920 -0.635083 -0.260987
9.14738 6.90303 0.97268 -0.697210 0.612621 0.665920
6.62373 9.50259 4.27363 0.011355 2.107818 2.187450
7.03394 7.67558 2.61611 -0.042954 -0.789848 0.507406
5.97572 4.90992 0.25155 -1.413000 0.265145 1.081924
9.16016 0.85874 13.12832 -0.959614 -0.638219 0.779113
9.22250 9.76779 8.73882 0.300503 1.970286 0.531608
7.08021 7.45648 12.13213 1.259971 -1.469938 1.062398
9.60214 7.45590 7.89851 -0.263948 0.432351 0.815892
6.60888 9.76504 11.04755 0.500858 -0.068168 0.004836
7.48690 7.88138 9.42034 -0.471210 -0.087438 0.286868
6.13547 5.22549 7.20593 -1.270198 -0.194707 0.229897
8.38561 9.97006 6.25342 2.060372 0.546258 0.884148
5.12814 2.43389 4.13542 -0.225379 -0.788800 2.712597
4.88440 2.80135 10.76988 1.645263 1.444828 4.065625
4.52441 7.38766 3.99657 0.040256 -1.180640 2.040040
4.78866 7.66880 10.72272 -0.177376 0.343843 -0.071172
9.97648 2.70760 4.16127 0.785567 -0.221579 2.904062
10.08352 2.98620 10.80006 -0.906664 2.097478 1.374907
9.61068 7.51731 3.75552 1.054880 0.705207 2.849416
9.96134 7.87173 10.92715 1.238987 0.625584 -1.608263
9.86394 1.59978 4.45476 0.420771 1.438729 -0.555388
4.41926 2.66618 5.05674 1.513695 -0.174750 -1.271411
10.08090 1.92766 10.82129 -0.300939 -1.619681 -0.007699
4.40431 3.19200 11.84539 0.818241 -0.756555 -2.644507
9.54025 6.52871 4.27832 0.468341 0.084216 -1.104451
4.04777 7.98249 4.83094 0.230043 -0.497382 -0.480734
9.75307 6.86879 11.26933 -0.316621 -0.570249 -0.119517
4.34397 8.29232 11.53273 0.291223 0.554246 -0.618674
5.42673 1.30397 4.29458 -0.948033 1.727865 -0.814604
9.50312 3.33214 5.03975 0.701851 -0.983969 -1.643098
4.96068 1.71817 10.93056 -0.082336 -0.227331 -0.125091
9.61607 3.31323 11.84731 0.680327 -0.450317 -2.127598
4.37187 6.23835 4.31025 0.490961 2.392493 -0.792236
9.05467 8.04007 4.61601 0.539998 0.192758 -0.997066
4.51017 6.75101 11.23165 0.537648 -0.923353 -0.534224
9.65735 8.57807 11.70386 -0.305024 0.082891 0.057066
-----------------------------------------------------------------------------------
total drift: 0.026238 0.013475 -0.012326
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.0968026061 eV
energy without entropy= -811.1310500748 energy(sigma->0) = -811.10821843
d Force =-0.1536990E+00[-0.152E+02, 0.149E+02] d Energy =-0.1446180E+00-0.908E-02
d Force = 0.3367443E+02[ 0.768E+01, 0.597E+02] d Ewald = 0.2803446E+02 0.564E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 165600 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 240 -------------------------------------------
RANDOM_SEED = 599167370 166290 0
--------------------------------------- Ionic step 241 -------------------------------------------
RANDOM_SEED = 599167370 166980 0
--------------------------------------- Ionic step 242 -------------------------------------------
RANDOM_SEED = 599167370 167670 0
--------------------------------------- Ionic step 243 -------------------------------------------
RANDOM_SEED = 599167370 168360 0
--------------------------------------- Ionic step 244 -------------------------------------------
RANDOM_SEED = 599167370 169050 0
--------------------------------------- Ionic step 245 -------------------------------------------
RANDOM_SEED = 599167370 169740 0
--------------------------------------- Ionic step 246 -------------------------------------------
RANDOM_SEED = 599167370 170430 0
--------------------------------------- Ionic step 247 -------------------------------------------
RANDOM_SEED = 599167370 171120 0
--------------------------------------- Ionic step 248 -------------------------------------------
RANDOM_SEED = 599167370 171810 0
--------------------------------------- Ionic step 249 -------------------------------------------
--------------------------------------------
Iteration 249( 1) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 249( 2) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 249( 3) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 249( 4) number of electron 511.9999878 magnetization
--------------------------------------------
Iteration 249( 5) number of electron 511.9999877 magnetization
--------------------------------------------
Iteration 249( 6) number of electron 511.9999877 magnetization
--------------------------------------------
Iteration 249( 7) number of electron 511.9999877 magnetization
--------------------------------------------
Iteration 249( 8) number of electron 511.9999876 magnetization
--------------------------------------------
Iteration 249( 9) number of electron 511.9999877 magnetization
--------------------------------------------
Iteration 249( 10) number of electron 511.9999876 magnetization
--------------------------------------------
Iteration 249( 11) number of electron 511.9999876 magnetization
--------------------------------------------
Iteration 249( 12) number of electron 511.9999876 magnetization
--------------------------------------------
Iteration 249( 13) number of electron 511.9999876 magnetization
--------------------------------------------
Iteration 249( 14) number of electron 511.9999876 magnetization
--------------------------------------------
Iteration 249( 15) number of electron 511.9999876 magnetization
--------------------------------------------
Iteration 249( 16) number of electron 511.9999876 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -7.9371731 -11.1010852 -19.2648764 -7.4769731 10.6873936 10.5119279
in kB -9.4288355 -13.1873533 -22.8853960 -8.8821483 12.6959151 12.4874735
external PRESSURE = -15.1671949 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.63 kB
total pressure = -7.53 kB
Total+kin. -2.701 -4.947 -14.953 -9.845 11.514 12.325
energy-cutoff : 400.00
volume of cell : 1348.71
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69768 0.37863 1.05142 -0.117881 -0.143901 1.362893
2.20915 0.65460 6.16999 1.377760 -0.524541 0.190131
4.09017 2.87623 2.73561 -2.722155 0.742427 0.123852
1.48659 2.88104 4.37269 1.184532 1.316016 -0.150423
4.78181 0.69580 7.87501 1.189078 1.519270 -3.442503
2.46536 0.71228 12.99227 -2.000505 0.616411 0.285716
3.90734 3.13741 9.35294 1.931586 -0.472697 -0.525178
1.61594 2.97777 11.17994 -1.066877 -0.644537 -2.409525
4.44229 5.16592 0.84340 -1.050301 1.070595 2.724538
1.94299 5.46931 5.95070 -0.420289 0.866212 -1.064005
3.62626 7.72285 2.42992 0.667788 0.045041 1.493063
1.09393 7.88772 4.09785 0.389775 -2.442437 1.103061
4.48079 5.43779 7.54154 0.629674 1.011683 -0.882839
2.30708 5.55514 12.69954 -0.405983 -0.562316 0.150594
3.78552 7.93622 9.04217 1.606241 0.092937 0.901091
1.60595 7.92629 10.93393 0.603374 -2.350665 -0.958960
9.75274 0.46065 0.96776 0.773235 2.499794 0.364888
7.49440 0.81701 6.05191 -3.133616 -0.558529 1.535041
9.11183 3.00085 2.58055 0.479333 0.314648 1.491462
6.74543 3.18105 4.29319 1.480336 -1.408942 1.218663
9.85540 0.94416 7.85946 1.546514 -0.715054 -0.528481
7.54254 0.95438 12.75549 -1.292742 1.861134 -1.965536
9.11371 3.36231 9.31753 -0.379357 2.505273 1.079399
6.69102 3.39333 10.98109 3.548205 -0.660512 0.976288
9.50403 5.35934 0.74658 0.945353 0.736538 -1.101818
7.03289 5.69372 5.94876 1.986109 -0.212180 -1.670928
8.62805 7.81220 2.27542 -0.207847 -1.459068 1.739414
6.25806 7.86882 4.03859 -0.234294 2.081541 0.852374
9.69215 5.84465 7.58711 -2.049379 -2.241371 -1.016405
7.35881 5.86573 12.64400 -1.989264 -2.002860 1.096512
9.11738 8.13466 9.33000 -1.844445 3.431771 -1.709763
6.52792 8.15211 10.83227 -0.337824 -1.787416 -0.706387
4.10547 4.51948 2.32258 0.982150 -2.081679 -0.258843
2.28960 2.16390 5.59086 -0.100217 -0.424672 0.840614
4.43837 1.94906 1.41128 0.326492 0.213935 -0.144706
1.51526 4.48553 4.76969 -0.194471 -0.376505 -1.089383
2.40692 2.68672 3.02608 0.973221 -0.331010 -0.115123
0.60893 9.52547 0.23483 -1.436353 -0.282155 0.153527
3.77997 5.13834 13.27832 -1.183479 0.012203 -0.804464
4.03048 4.73499 8.89011 -0.533875 -1.256922 1.230430
2.22773 2.19007 12.41173 0.819702 -0.478136 1.635215
4.49132 2.34419 7.98784 -0.308587 -0.495397 1.712771
1.93983 4.51063 11.50570 0.184187 1.284903 -0.110464
2.46732 2.48451 9.78483 -0.442661 1.283399 0.648059
1.19629 0.42535 7.42390 -0.680982 -0.133294 0.157362
3.47260 5.10626 6.33705 -0.021411 -0.192316 -0.225681
4.08935 9.30204 2.11043 0.070680 -0.591053 -1.390985
1.81648 7.03745 5.40931 -0.576417 -0.354955 -0.297469
4.23286 6.73551 1.26642 -1.140597 1.050541 -0.657930
1.22008 9.41790 4.47436 0.012487 1.933244 1.253799
2.01141 7.79472 2.77241 0.858495 -0.968580 -1.571954
0.80888 4.90618 0.30479 -0.085524 0.203152 -0.076632
3.05420 9.52525 -0.36908 2.201867 -0.072397 0.548665
4.00563 9.57622 8.81360 -0.100917 -0.663362 -0.426237
2.45856 7.03221 12.05306 -0.845438 0.523838 -0.136387
4.36189 7.04167 7.79822 -0.353769 1.018242 0.360248
1.70781 9.46089 11.31396 0.122831 0.099791 -0.815355
2.23241 7.61264 9.39428 -0.875315 0.380145 1.014245
0.93759 5.12539 7.18671 0.223084 0.349328 0.503396
3.35281 10.00566 6.14467 -1.951121 -0.594861 0.390005
9.34376 4.53455 2.07823 0.031653 0.038201 0.875320
7.47121 2.38231 5.65430 -0.355902 0.692417 -1.252146
9.70405 2.14831 1.33359 -0.450349 -2.682228 -0.521624
6.94854 4.75667 4.60463 -1.052446 -0.407961 -0.483450
7.49661 2.86052 2.87787 0.706787 -0.338260 -0.497815
5.60963 9.73627 -0.14341 -0.742147 -0.130353 2.218731
8.82624 5.42732 13.11151 0.595065 -0.014615 0.112642
9.29228 5.00477 8.96729 -0.027245 -0.356742 -0.997660
7.22828 2.50921 12.27906 1.109068 -0.941095 0.692059
9.71794 2.56855 8.07231 -0.350554 -1.154494 -1.072830
7.09380 4.89926 11.36726 -0.429745 1.022282 -0.223424
7.56400 2.93308 9.67870 0.307179 0.409505 -0.913377
5.81708 10.17867 6.77501 -0.168531 0.510029 0.950930
8.60080 5.45187 6.29573 1.779744 0.623845 2.532421
8.86782 9.31798 1.87564 0.057444 2.547064 -1.384983
6.87109 7.19940 5.38701 0.211017 -0.315300 0.903666
9.07693 6.90532 1.01014 0.200598 0.129609 -0.139725
6.57526 9.53460 4.44133 -0.358394 -2.173223 -2.311437
7.05721 7.48018 2.65920 0.124282 0.356825 -0.083745
5.91037 5.00643 0.35384 3.263606 -0.330999 -1.803870
8.58636 10.40739 12.84421 0.356778 -0.187565 0.156378
9.17743 9.85751 8.86553 0.429891 -1.548479 -0.017360
7.09086 7.35474 12.19296 0.285422 1.813135 -0.761429
9.48469 7.38669 7.93459 0.382600 0.853239 0.441413
6.58283 9.72488 11.05983 1.078194 1.476714 0.816985
7.47428 7.94735 9.52113 1.206931 -0.954613 0.147957
6.02534 5.16174 7.04430 -1.384755 -0.214141 1.367908
8.39954 10.00002 6.26402 1.576771 0.584509 0.924966
5.15207 2.39767 4.15506 -1.443016 -1.320848 0.451315
5.06702 2.96829 10.84639 -5.842046 -1.156961 -0.529663
4.51236 7.20785 4.02427 0.334128 1.592799 -0.262373
4.77787 7.66083 10.59219 0.247342 -0.734817 0.532766
9.99799 2.78318 4.27409 -1.854052 -0.752938 -1.497910
10.07223 2.99160 10.80328 0.218838 -2.055414 0.619076
9.65703 7.54897 3.77131 0.039405 -1.263020 0.706644
10.09004 7.87674 10.82796 -2.044648 -2.413182 0.907544
9.87273 1.66623 4.45327 0.086689 1.138674 0.205595
4.76190 2.51871 5.17084 -0.848054 0.774331 0.067552
10.05314 1.86938 10.44472 0.374817 1.094998 1.217395
4.39574 3.47114 11.59676 0.826310 -0.075813 -0.084587
9.80699 6.41860 3.69033 0.061412 0.921549 0.526577
4.06490 7.60702 4.98501 0.258997 -0.547234 -0.949061
9.63780 6.79036 11.07862 1.711659 1.619582 -0.446467
4.46733 8.40936 11.30501 -0.789022 1.037397 0.378471
5.11833 1.24685 4.21693 0.733440 1.306740 -0.686993
9.36740 3.43150 4.97107 1.041640 -0.908213 -0.457035
4.94500 1.88822 11.13688 0.308630 0.547807 -0.274416
9.45045 3.00179 11.74974 0.683107 0.217280 -0.855676
4.73396 6.13226 4.05344 -0.444163 -0.049273 0.063612
9.11059 7.72642 4.75043 0.353778 -0.161109 -0.974513
4.47431 6.79899 11.23758 0.549188 -0.030185 -1.054546
9.60104 8.43656 11.64425 0.044266 0.302293 -0.164916
-----------------------------------------------------------------------------------
total drift: 0.021800 -0.028559 -0.002158
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.6995951190 eV
energy without entropy= -811.7735597555 energy(sigma->0) = -811.72425000
d Force = 0.7127104E+00[-0.143E+02, 0.157E+02] d Energy = 0.6027925E+00 0.110E+00
d Force =-0.1678861E+03[-0.194E+03,-0.142E+03] d Ewald =-0.1610132E+03-0.687E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 172500 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 250 -------------------------------------------
RANDOM_SEED = 599167370 173190 0
--------------------------------------- Ionic step 251 -------------------------------------------
RANDOM_SEED = 599167370 173880 0
--------------------------------------- Ionic step 252 -------------------------------------------
RANDOM_SEED = 599167370 174570 0
--------------------------------------- Ionic step 253 -------------------------------------------
RANDOM_SEED = 599167370 175260 0
--------------------------------------- Ionic step 254 -------------------------------------------
RANDOM_SEED = 599167370 175950 0
--------------------------------------- Ionic step 255 -------------------------------------------
RANDOM_SEED = 599167370 176640 0
--------------------------------------- Ionic step 256 -------------------------------------------
RANDOM_SEED = 599167370 177330 0
--------------------------------------- Ionic step 257 -------------------------------------------
RANDOM_SEED = 599167370 178020 0
--------------------------------------- Ionic step 258 -------------------------------------------
RANDOM_SEED = 599167370 178710 0
--------------------------------------- Ionic step 259 -------------------------------------------
--------------------------------------------
Iteration 259( 1) number of electron 511.9999876 magnetization
--------------------------------------------
Iteration 259( 2) number of electron 511.9999876 magnetization
--------------------------------------------
Iteration 259( 3) number of electron 511.9999876 magnetization
--------------------------------------------
Iteration 259( 4) number of electron 512.0000085 magnetization
--------------------------------------------
Iteration 259( 5) number of electron 512.0000084 magnetization
--------------------------------------------
Iteration 259( 6) number of electron 512.0000083 magnetization
--------------------------------------------
Iteration 259( 7) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 259( 8) number of electron 512.0000083 magnetization
--------------------------------------------
Iteration 259( 9) number of electron 512.0000083 magnetization
--------------------------------------------
Iteration 259( 10) number of electron 512.0000083 magnetization
--------------------------------------------
Iteration 259( 11) number of electron 512.0000083 magnetization
--------------------------------------------
Iteration 259( 12) number of electron 512.0000083 magnetization
--------------------------------------------
Iteration 259( 13) number of electron 512.0000083 magnetization
--------------------------------------------
Iteration 259( 14) number of electron 512.0000083 magnetization
--------------------------------------------
Iteration 259( 15) number of electron 512.0000083 magnetization
--------------------------------------------
Iteration 259( 16) number of electron 512.0000083 magnetization
--------------------------------------------
Iteration 259( 17) number of electron 512.0000083 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 18.6388700 -8.1586434 14.1650655 -10.3928538 22.6225636 0.7673682
in kB 22.1907200 -9.7133662 16.8643809 -12.3733310 26.9335520 0.9135990
external PRESSURE = 9.7805782 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.46 kB
total pressure = 17.24 kB
Total+kin. 28.826 -1.075 23.965 -10.713 25.879 0.905
energy-cutoff : 400.00
volume of cell : 1345.73
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63194 0.43315 1.14659 2.073268 -1.859950 -1.399670
2.23092 0.62291 6.27660 0.019212 1.406698 -3.131347
3.93998 2.83057 2.69943 1.968557 0.663718 -3.006978
1.59601 2.95367 4.41275 -1.290856 0.016037 -0.434927
4.79539 0.84058 7.78094 1.059435 -3.207042 3.721915
2.39279 0.71489 12.95818 3.092382 -2.860743 -0.253513
4.00645 3.10192 9.45063 -0.461429 0.140390 1.088552
1.68153 3.02408 11.12590 -0.022420 -1.905964 1.719466
4.44366 5.22753 0.91009 0.508667 0.644484 -2.467822
1.89902 5.54814 5.91023 0.244850 0.301539 -1.016907
3.58971 7.67437 2.45584 0.136063 2.406130 -0.614271
1.16717 7.83400 4.11994 -1.638787 1.823737 -1.700008
4.39400 5.44922 7.58226 1.426288 -0.859207 0.966876
2.24252 5.57365 12.69892 1.082227 0.384159 -1.315683
3.79433 7.99120 9.01388 1.130508 1.671453 2.401364
1.60568 7.85834 10.81884 0.477050 1.547096 0.912555
9.69457 0.54473 0.95792 -1.732183 -2.267774 -1.971150
7.34884 0.76759 6.13074 1.151659 0.166112 -0.235520
9.15717 3.01048 2.61244 -0.858935 0.768167 -0.461766
6.67940 3.05014 4.27541 0.326187 2.395209 -1.011564
9.92531 0.86595 7.79589 -0.696288 2.563376 2.317917
7.46345 0.98766 12.73408 -0.798099 0.804481 1.369501
9.15720 3.31381 9.36829 1.051336 -0.321243 -0.453963
6.73814 3.29643 10.96944 -0.994608 1.793949 1.397140
9.48079 5.38233 0.71873 -1.587918 0.726223 1.222026
7.03712 5.61984 5.94069 -0.510916 0.312199 0.035424
8.65434 7.77569 2.37857 0.282054 2.248239 0.029293
6.28838 7.94321 4.02273 -0.480332 -1.458183 1.657346
9.61648 5.88250 7.59469 -0.946338 -1.397409 0.272502
7.31440 5.79589 12.66161 0.381629 1.375618 -4.039468
9.05293 8.29232 9.27377 -0.626462 -0.449447 0.109440
6.50538 8.11315 10.85788 -0.486924 2.919508 -0.434867
4.11158 4.39622 2.20000 0.568433 -0.581073 2.037863
2.29375 2.20275 5.68523 -0.246148 -0.786727 0.522301
4.42165 2.02619 1.30046 -0.161032 0.275428 1.472909
1.50708 4.58016 4.67575 0.425389 -0.918094 -0.443394
2.40674 2.68208 2.99866 -2.126327 -0.397779 0.971176
0.48102 9.61092 0.07718 -0.631845 -1.025813 0.988370
3.32035 4.61083 -0.17752 1.461450 0.484269 0.396873
3.99375 4.62814 8.95036 0.103086 1.672887 -1.078447
2.36807 2.12342 12.36035 -0.442144 4.162049 -0.884438
4.58273 2.31590 8.17359 -0.006576 2.112438 0.018275
1.91595 4.55475 11.47594 -0.069868 1.305258 0.237001
2.49115 2.64311 9.83480 0.796074 -0.401619 -2.584152
1.21222 0.37793 7.43197 0.314787 -0.731472 0.745065
3.40256 5.19993 6.36128 -0.485608 -0.363302 -0.513922
4.13645 9.18155 2.01699 -0.403896 0.826842 0.834871
1.87421 7.04533 5.24859 1.585494 -1.963834 3.274279
4.09162 6.81464 1.16924 0.014671 -1.496024 -0.238608
1.29669 9.41213 4.55481 0.056705 0.427997 0.326127
1.95320 7.73967 2.71108 1.239705 -0.610620 -1.126853
0.73575 4.94881 0.23149 -0.144796 -0.066499 0.986430
3.05827 9.55486 -0.26991 -2.798272 -0.187823 -1.736802
4.13746 9.60733 8.75672 -0.552223 -0.302654 -1.695663
2.39482 7.05789 12.05353 -0.780709 0.144483 -0.457562
4.40769 7.01770 7.91200 0.105467 0.412000 -0.972129
1.82310 9.49527 11.15572 -0.283225 -1.741246 0.138527
2.20900 7.60149 9.29174 0.201251 0.285105 0.281322
0.88456 5.32312 7.10737 0.196963 -0.278005 0.672275
3.24567 10.09158 6.32950 -1.002403 -1.574711 -2.043512
9.33383 4.58563 2.15576 0.678254 -0.104290 -1.172239
7.37655 2.33246 5.56669 0.131966 -1.450070 0.551901
9.65860 2.03768 1.39451 -0.474268 2.972909 1.017918
6.85343 4.70959 4.61209 -0.652799 -1.509581 -0.427619
7.50598 2.94758 2.81980 -0.082543 -1.084071 1.101807
5.56746 9.65228 -0.08966 -0.206412 1.443711 0.601818
8.81635 5.41517 13.04459 1.604041 0.134377 0.958105
9.25383 4.89592 8.86106 0.373498 -0.009618 0.476680
7.25431 2.55154 12.28865 0.818681 -0.824312 1.465208
9.75812 2.52034 8.03750 -0.692240 -1.004661 0.321275
7.07848 4.91229 11.28209 -0.591491 -0.132326 0.218817
7.59341 2.84734 9.68690 0.721722 0.299263 -1.234734
6.25735 0.52538 7.27787 1.147181 0.130799 -0.298372
8.59873 5.42572 6.39719 -0.495307 0.181699 0.378643
8.75650 9.32176 1.72293 -0.032419 -1.109249 2.097931
6.99466 7.22260 5.41256 -0.923688 -0.923182 -0.041958
9.02204 6.92146 1.12168 1.290168 -2.531098 -2.532641
6.40963 9.53063 4.43527 0.534318 0.017023 -0.560115
7.09179 7.43715 2.68951 -0.474145 0.795910 0.777489
6.06835 5.06972 0.37045 -4.540589 -0.690085 3.222213
8.49485 10.45991 12.79448 1.835510 0.514528 1.277206
9.24792 9.84941 8.79759 0.095406 -0.442631 0.335734
7.06869 7.40335 12.19404 0.796379 -1.536716 0.572666
9.49841 7.43170 7.96485 -0.222340 0.206904 -0.347085
6.84537 9.81227 10.99793 -1.216002 -2.452752 -1.111048
7.46813 7.95575 9.55977 0.554477 -0.961723 -0.806167
5.89180 5.00691 7.07613 1.398840 1.299799 -1.020593
8.37090 10.06173 6.32433 -2.020788 -0.229670 -2.078426
4.95926 2.38015 4.06923 1.001456 1.055731 2.376378
4.92901 2.96561 10.99645 -0.211414 -0.528923 1.186005
4.54546 7.30261 3.94103 0.239969 -0.276757 0.468233
4.68299 7.76149 10.65478 1.392353 -1.309645 -1.025683
10.06074 2.77322 4.16173 1.578302 -1.713917 -0.951516
10.22705 2.83173 10.88155 -0.979121 -1.994730 -1.762662
9.76180 7.44575 3.80834 -1.159068 -0.968893 0.684742
10.09967 7.75049 10.69277 -1.868274 -1.617128 1.629138
10.02525 1.72266 4.50681 -0.074498 0.071566 -0.290042
4.39944 2.57031 5.03992 0.601247 -0.110855 -0.819850
10.22173 1.65534 11.05605 -0.012829 2.168360 -0.805764
4.32528 3.52778 11.82444 1.407810 -0.548367 -1.282340
-0.17293 5.96613 3.75437 -0.332469 1.050101 0.065348
4.02157 7.61812 4.89637 0.537784 -0.861843 -0.924258
10.14377 6.59150 10.83803 -0.273490 1.462549 -0.956663
4.12408 8.31253 11.36962 -0.176039 0.954024 1.020712
5.26827 1.35176 4.10032 -0.367004 -1.185511 -0.259272
9.58993 3.32411 4.90142 -1.271688 1.338098 1.768050
4.91311 1.89725 11.38615 -0.189722 0.777794 -0.637831
9.73859 3.17410 11.73263 -1.298409 0.901688 1.928613
4.62480 6.20131 3.70233 0.078555 0.384985 1.324401
9.12884 7.41753 4.75613 0.761904 0.278211 -0.831428
4.61834 6.71901 11.03285 -0.158210 0.116718 -0.371598
9.42619 7.95791 11.60119 1.233311 0.396362 -0.679398
-----------------------------------------------------------------------------------
total drift: 0.029145 0.013527 -0.002193
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.6811757441 eV
energy without entropy= -811.7089072791 energy(sigma->0) = -811.69041959
d Force = 0.6245755E-01[-0.157E+02, 0.158E+02] d Energy =-0.1841937E-01 0.809E-01
d Force =-0.1492570E+03[-0.171E+03,-0.128E+03] d Ewald =-0.1371399E+03-0.121E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 179400 0
maximum distance moved by ions : 0.21E-01
--------------------------------------- Ionic step 260 -------------------------------------------
RANDOM_SEED = 599167370 180090 0
--------------------------------------- Ionic step 261 -------------------------------------------
RANDOM_SEED = 599167370 180780 0
--------------------------------------- Ionic step 262 -------------------------------------------
RANDOM_SEED = 599167370 181470 0
--------------------------------------- Ionic step 263 -------------------------------------------
RANDOM_SEED = 599167370 182160 0
--------------------------------------- Ionic step 264 -------------------------------------------
RANDOM_SEED = 599167370 182850 0
--------------------------------------- Ionic step 265 -------------------------------------------
RANDOM_SEED = 599167370 183540 0
--------------------------------------- Ionic step 266 -------------------------------------------
RANDOM_SEED = 599167370 184230 0
--------------------------------------- Ionic step 267 -------------------------------------------
RANDOM_SEED = 599167370 184920 0
--------------------------------------- Ionic step 268 -------------------------------------------
RANDOM_SEED = 599167370 185610 0
--------------------------------------- Ionic step 269 -------------------------------------------
RANDOM_SEED = 599167370 186300 0
--------------------------------------- Ionic step 270 -------------------------------------------
--------------------------------------------
Iteration 270( 1) number of electron 512.0000083 magnetization
--------------------------------------------
Iteration 270( 2) number of electron 512.0000083 magnetization
--------------------------------------------
Iteration 270( 3) number of electron 512.0000083 magnetization
--------------------------------------------
Iteration 270( 4) number of electron 511.9999994 magnetization
--------------------------------------------
Iteration 270( 5) number of electron 511.9999994 magnetization
--------------------------------------------
Iteration 270( 6) number of electron 511.9999994 magnetization
--------------------------------------------
Iteration 270( 7) number of electron 511.9999993 magnetization
--------------------------------------------
Iteration 270( 8) number of electron 511.9999994 magnetization
--------------------------------------------
Iteration 270( 9) number of electron 511.9999993 magnetization
--------------------------------------------
Iteration 270( 10) number of electron 511.9999993 magnetization
--------------------------------------------
Iteration 270( 11) number of electron 511.9999993 magnetization
--------------------------------------------
Iteration 270( 12) number of electron 511.9999993 magnetization
--------------------------------------------
Iteration 270( 13) number of electron 511.9999993 magnetization
--------------------------------------------
Iteration 270( 14) number of electron 511.9999993 magnetization
--------------------------------------------
Iteration 270( 15) number of electron 511.9999993 magnetization
--------------------------------------------
Iteration 270( 16) number of electron 511.9999993 magnetization
--------------------------------------------
Iteration 270( 17) number of electron 511.9999993 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 6.5057912 -7.4770597 -8.7423534 -12.0082859 8.7536507 7.4989522
in kB 7.7527620 -8.9101944 -10.4180080 -14.3099247 10.4314706 8.9362829
external PRESSURE = -3.8584801 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.77 kB
total pressure = 2.91 kB
Total+kin. 13.650 -2.430 -2.498 -15.280 10.101 8.676
energy-cutoff : 400.00
volume of cell : 1344.48
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60890 0.35120 1.15900 1.184822 0.467882 0.987883
2.24567 0.71662 6.26589 -0.621220 -1.772773 0.093615
3.99193 2.88316 2.59059 -0.353264 -3.968978 2.627760
1.57560 2.90595 4.36915 2.926989 2.296404 -1.182927
4.77945 0.75682 7.79794 0.976835 0.860344 1.087517
2.40450 0.73144 12.85400 0.402733 -0.686795 3.228251
4.03890 3.09831 9.53870 -1.214701 1.581390 -0.866503
1.71457 2.96255 11.13171 0.346754 2.144585 0.308348
4.33772 5.25705 0.94561 -0.420890 -0.335137 -0.352162
1.83682 5.57215 5.83262 1.032616 1.145356 -0.688776
3.53368 7.72900 2.43758 1.725439 0.708051 1.703692
1.17416 7.94715 4.05870 -1.107346 -2.234913 0.618501
4.38933 5.37829 7.58264 2.498844 3.057604 1.541921
2.20354 5.56071 12.63398 -0.302043 1.475507 0.150131
3.88014 8.04178 9.09645 -1.176300 -1.468226 0.026590
1.54519 7.87095 10.76712 -1.106580 0.808155 0.453217
9.65466 0.44894 0.94025 0.330580 -0.129327 1.047030
7.29328 0.70147 6.11754 0.300220 1.076648 -2.097438
9.18498 3.06133 2.59553 -1.245944 -4.349583 0.501693
6.63266 2.95654 4.29316 0.718114 2.308475 -2.061727
9.84685 0.92659 7.70921 0.487903 -0.838527 1.779011
7.39933 1.03696 12.80671 1.299272 0.591944 -0.250180
9.21099 3.19583 9.41151 -1.512465 3.037639 -0.479505
6.77534 3.34613 11.05414 0.388441 -1.245559 -3.334971
9.41590 5.30354 0.74629 0.998825 1.741594 -3.897346
7.03613 5.59811 5.91251 1.261820 -0.300730 -2.223373
8.60637 7.76189 2.38246 0.903984 -0.177416 0.145213
6.19973 7.94995 4.15945 2.588469 -0.712975 -0.712208
9.52551 5.85601 7.69209 1.795899 -0.020185 -1.223819
7.20541 5.81279 12.54774 0.843703 0.074424 2.626751
8.98259 8.38286 9.30805 -0.621502 0.604829 -2.991357
6.46915 8.23506 10.84578 1.671745 -1.668827 -1.493003
4.04584 4.40621 2.33691 1.133667 3.212009 -1.850862
2.35196 2.26090 5.72867 -0.830596 -0.280807 -0.261613
4.54234 1.94333 1.36917 -0.452463 1.268753 0.492797
1.53896 4.60665 4.52849 0.618908 -1.012986 0.880755
2.36836 2.65101 2.88162 -0.363437 -0.566562 1.721353
0.48443 9.41015 0.09689 0.450049 0.755888 -1.860223
3.68780 5.37982 13.20540 1.709078 -0.718436 0.954229
3.89493 4.66464 8.96034 1.298406 -0.745395 0.408276
2.47038 2.38156 12.54109 -1.151763 -1.761212 -1.318102
4.79101 2.38236 8.30641 -0.722996 -2.812749 -1.591208
2.08678 4.64823 11.33005 -1.222207 -2.866902 -0.780933
2.40447 2.66782 9.64819 1.023885 -0.513886 1.204800
0.77393 9.98644 7.09859 0.385620 1.387154 -2.090562
3.27834 5.25847 6.52428 -1.099180 -1.190561 -2.760220
4.18486 9.20158 2.06531 -0.837221 0.201960 0.352331
2.00447 7.14484 5.25788 -0.727869 -1.146772 0.066382
3.88905 6.74450 1.28044 0.387587 -0.527033 -2.021959
1.28671 9.47113 4.56511 -0.062648 1.391720 -0.281389
1.90884 7.64846 2.60560 0.056030 0.889672 0.728412
0.79986 4.88453 0.32100 -1.215064 -0.455802 0.099228
2.96803 9.60650 -0.19627 -2.402947 -0.714824 -2.642385
4.31356 9.49946 8.63350 -1.007389 1.681479 0.165325
2.10817 7.07182 12.03260 0.707532 -0.292721 0.539147
4.39876 7.03730 7.94970 0.324732 -1.259718 -0.157407
1.89084 9.46087 11.12507 -0.204678 1.217951 0.243679
2.21870 7.70772 9.30492 1.358876 0.147660 -0.265737
0.88145 5.45170 7.08249 -2.409610 -0.559603 1.168745
3.27023 9.89545 6.22194 -0.044680 1.272632 0.405070
9.38790 4.50814 2.06470 -0.022305 0.323662 1.582725
7.36974 2.19752 5.43168 1.577922 -2.115060 3.413206
9.68230 2.03292 1.33766 -0.676712 0.702381 1.172777
6.85446 4.55462 4.60920 -0.174019 1.577367 0.788944
7.56968 2.80323 2.93528 0.587048 -0.342229 -0.723559
5.54284 9.84358 -0.02425 0.722610 -0.448649 -0.196490
8.77636 5.36881 12.96916 -0.382569 0.709636 1.354290
9.36572 4.86852 8.96259 0.165292 -1.154717 0.842617
7.37051 2.59137 12.31197 0.497713 -0.688647 1.649600
9.61114 2.50469 8.02174 0.603456 -0.632461 -1.198233
7.05621 4.92711 11.17961 -1.062073 0.778175 0.791941
7.59803 2.86168 9.61560 -0.399002 0.741407 1.803055
6.29704 0.55728 7.33047 0.062279 0.027949 -0.145831
8.56138 5.32206 6.47286 -0.677040 0.661259 0.116670
8.79668 9.22377 1.78834 0.304738 2.521133 -1.204847
6.85883 7.20035 5.50902 0.143274 -0.342168 -0.506737
9.05958 6.81330 1.15209 -0.185068 -0.081101 -0.687050
6.28339 9.58703 4.34285 0.446474 -1.011047 0.793730
7.09496 7.52045 2.79804 -1.697417 0.105290 1.052258
5.90987 5.14992 0.54157 1.184495 -0.584971 -2.794895
8.47502 10.53368 12.76951 0.244503 -0.382069 0.573800
9.21921 9.97260 8.74539 -0.900019 -1.802792 0.882184
7.09435 7.35894 12.12886 -0.277633 0.817309 -0.184710
9.43394 7.44469 8.02532 -0.273755 -0.363390 -0.163857
6.78945 9.81711 11.05118 -0.998945 -0.193508 -0.085789
7.44874 7.87236 9.52674 -1.387569 0.646449 0.872350
5.94295 5.17483 6.94622 -3.229245 -0.898505 2.693587
8.29251 10.03104 6.20724 1.013621 0.106634 -0.204378
4.93086 2.41668 4.22936 -1.675749 5.288698 -2.075212
5.02124 2.87164 11.06425 -1.121691 -0.907590 -0.027773
4.62267 7.28379 3.91619 -3.001014 -2.264394 -1.049823
4.73217 7.75171 10.67252 0.035342 0.879518 1.449505
10.13387 2.78607 4.15827 -0.771791 -2.689512 -2.260763
10.12732 2.87992 10.95681 0.608368 -1.502961 0.737542
9.65658 7.46192 3.84439 0.597297 -1.200788 1.590060
9.93768 7.90729 10.69076 0.966834 -2.151037 0.357076
9.99384 1.80743 4.60879 -0.008250 -1.006941 -0.699161
4.37113 3.11513 4.94764 0.819675 -0.761488 -0.521975
10.00051 1.77485 11.13611 0.659405 0.111290 -0.901171
4.56941 3.59673 11.78183 0.044979 -0.786858 0.258121
9.85972 6.34178 3.66036 0.266659 1.206448 0.219999
4.07638 7.89445 4.58606 -0.920628 0.440265 1.908954
9.72589 6.77076 10.79571 0.644842 1.159899 -0.741575
4.44858 8.33553 11.62137 -0.638127 -0.752863 -1.089345
4.81637 1.47585 4.55602 -0.554875 -3.715381 0.904936
9.56857 3.25464 4.84049 -2.077861 2.742170 2.821706
4.89562 1.72848 11.34287 0.222211 2.185078 -0.193674
9.62871 3.02323 11.92013 -0.277895 1.397639 -0.011373
4.50695 6.16266 4.21860 0.208626 1.926554 -0.393018
9.08685 7.36961 4.85537 0.858844 0.760867 -1.509865
4.49276 6.69405 10.80704 0.464949 -0.284944 0.573144
9.40382 8.14555 11.56608 -0.252399 1.196020 1.722972
-----------------------------------------------------------------------------------
total drift: 0.009183 0.018817 -0.023596
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -809.0023605688 eV
energy without entropy= -809.0711292934 energy(sigma->0) = -809.02528348
d Force =-0.2142882E+01[-0.186E+02, 0.143E+02] d Energy =-0.2678815E+01 0.536E+00
d Force = 0.1616604E+03[ 0.172E+03, 0.151E+03] d Ewald = 0.1699837E+03-0.832E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 186990 0
maximum distance moved by ions : 0.16E-01
--------------------------------------- Ionic step 271 -------------------------------------------
RANDOM_SEED = 599167370 187680 0
--------------------------------------- Ionic step 272 -------------------------------------------
RANDOM_SEED = 599167370 188370 0
--------------------------------------- Ionic step 273 -------------------------------------------
RANDOM_SEED = 599167370 189060 0
--------------------------------------- Ionic step 274 -------------------------------------------
RANDOM_SEED = 599167370 189750 0
--------------------------------------- Ionic step 275 -------------------------------------------
RANDOM_SEED = 599167370 190440 0
--------------------------------------- Ionic step 276 -------------------------------------------
RANDOM_SEED = 599167370 191130 0
--------------------------------------- Ionic step 277 -------------------------------------------
RANDOM_SEED = 599167370 191820 0
--------------------------------------- Ionic step 278 -------------------------------------------
RANDOM_SEED = 599167370 192510 0
--------------------------------------- Ionic step 279 -------------------------------------------
RANDOM_SEED = 599167370 193200 0
--------------------------------------- Ionic step 280 -------------------------------------------
--------------------------------------------
Iteration 280( 1) number of electron 511.9999993 magnetization
--------------------------------------------
Iteration 280( 2) number of electron 511.9999993 magnetization
--------------------------------------------
Iteration 280( 3) number of electron 511.9999993 magnetization
--------------------------------------------
Iteration 280( 4) number of electron 512.0000033 magnetization
--------------------------------------------
Iteration 280( 5) number of electron 512.0000032 magnetization
--------------------------------------------
Iteration 280( 6) number of electron 512.0000032 magnetization
--------------------------------------------
Iteration 280( 7) number of electron 512.0000032 magnetization
--------------------------------------------
Iteration 280( 8) number of electron 512.0000032 magnetization
--------------------------------------------
Iteration 280( 9) number of electron 512.0000032 magnetization
--------------------------------------------
Iteration 280( 10) number of electron 512.0000032 magnetization
--------------------------------------------
Iteration 280( 11) number of electron 512.0000032 magnetization
--------------------------------------------
Iteration 280( 12) number of electron 512.0000032 magnetization
--------------------------------------------
Iteration 280( 13) number of electron 512.0000032 magnetization
--------------------------------------------
Iteration 280( 14) number of electron 512.0000032 magnetization
--------------------------------------------
Iteration 280( 15) number of electron 512.0000032 magnetization
--------------------------------------------
Iteration 280( 16) number of electron 512.0000032 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 4.5941647 6.1626116 -7.7538824 -8.5684169 13.9554878 4.5500456
in kB 5.4774135 7.3474013 -9.2446012 -10.2157336 16.6384929 5.4248123
external PRESSURE = 1.1934046 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.90 kB
total pressure = 8.09 kB
Total+kin. 11.731 15.578 -3.033 -9.702 16.874 4.270
energy-cutoff : 400.00
volume of cell : 1343.82
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60074 0.31183 1.08385 1.383525 0.490148 1.121574
2.30362 0.62804 6.23340 -2.529767 0.536318 -1.152784
4.05367 2.81599 2.63465 -0.932079 3.125164 1.855606
1.65414 2.93348 4.33732 -2.485270 0.566083 0.886995
4.86540 0.67853 7.84135 1.084229 -0.202840 -1.077035
2.35397 0.79255 12.89424 -0.014804 -0.192728 -2.652184
3.94393 3.06923 9.48772 1.802340 1.261671 0.777633
1.67589 3.07101 11.09805 0.022207 -2.502974 -0.077704
4.24473 5.32350 0.94892 2.289609 -1.867714 -3.093105
1.89680 5.63292 5.80528 -0.014783 -1.643928 1.190261
3.59930 7.73084 2.47858 -2.604009 2.625152 1.521582
1.08483 7.96603 4.06443 0.885443 0.302002 -0.299817
4.45543 5.47729 7.62915 -1.152025 -1.510060 -0.556255
2.17901 5.63637 12.61305 2.075965 -1.546701 0.173194
3.89731 8.02703 9.11018 -1.305859 -0.247886 0.810444
1.51932 8.02389 10.80166 -0.841550 -2.158942 -1.148052
9.20404 10.06093 0.51456 -0.094459 1.732187 1.361710
7.34017 0.66801 6.03576 1.886560 1.436827 0.851668
9.19835 2.89982 2.57225 -1.730622 0.461604 -0.024362
6.65028 2.92883 4.34823 0.561810 0.991742 -2.102693
9.83811 0.90044 7.72261 1.974364 -1.862364 1.506285
7.43444 1.01339 12.75166 1.870833 1.612963 1.320270
9.11102 3.22363 9.36225 4.127380 0.719219 -0.666816
6.74400 3.34562 10.96353 0.970797 1.084846 1.496115
9.39755 5.27140 0.63707 1.921667 1.358800 -0.162596
7.09779 5.52196 5.84048 -0.934217 1.664369 2.711462
8.59552 7.68617 2.44205 -0.471891 2.109496 -1.631301
6.14161 7.83775 4.24974 -0.486678 1.812598 -1.367744
9.61857 5.82082 7.65724 -0.702016 0.028520 0.300466
7.17583 5.88999 12.61556 1.371994 1.318231 -0.814257
8.89533 8.34920 9.25660 1.565472 0.510565 0.788151
6.42899 8.21907 10.80427 1.086046 0.176000 0.453739
4.06639 4.49028 2.28552 0.961933 -1.676223 0.537182
2.18267 2.16237 5.68258 0.947259 0.386485 0.516372
4.52003 1.92640 1.42116 -0.126602 -0.552624 -0.654712
1.58874 4.59569 4.59380 -0.018368 -1.178736 -0.058313
2.46789 2.75697 2.97827 -0.620111 -1.307582 -0.892424
0.43625 9.38208 -0.08940 -0.427099 -0.215137 0.939213
3.74958 5.35406 13.13912 -0.781205 -0.023289 0.318573
3.94248 4.65325 9.03531 1.425539 0.831730 -2.134228
2.42230 2.35095 12.39946 -0.691263 -1.311132 0.640307
4.66382 2.14288 8.39542 -0.475232 1.408935 -1.077977
2.08481 4.55894 11.38525 -0.685411 2.336196 0.045666
2.43985 2.61620 9.70997 -1.278167 -0.382301 0.214752
0.78075 10.05757 6.96227 -1.172450 0.237026 0.784748
3.32351 5.21067 6.43944 1.113590 -0.200920 0.450407
4.22673 9.27169 2.10957 -1.500045 -0.969300 -1.293654
1.92563 7.08274 5.17557 -0.428054 1.392156 0.311798
3.70566 6.78247 1.18108 0.685619 1.662487 0.438548
1.17092 9.56976 4.48935 0.622868 -1.510609 -0.411554
1.85111 7.71366 2.61732 1.680432 0.630456 0.348701
0.81546 4.83512 0.30882 -1.313381 0.194624 0.038948
2.93592 9.66074 -0.38497 2.284267 -0.495105 1.340049
4.34157 9.55300 8.72561 -0.802287 -1.233009 0.122548
2.10865 7.09340 12.03865 0.321560 1.700825 -0.702550
4.37813 7.04383 7.90240 0.160606 1.437843 0.833243
1.87005 9.54562 11.06063 0.048651 2.538895 1.552150
2.23996 7.75649 9.30641 0.853246 0.067739 0.561894
0.85999 5.49745 7.05105 0.663959 -0.328045 -0.304718
3.30457 9.95678 6.20574 1.762183 -0.007991 0.912459
9.31408 4.39264 1.90218 -0.071265 -1.823436 2.846644
7.50732 2.21167 5.51242 -0.436966 -0.448863 0.424731
9.74615 1.95394 1.34301 -0.131528 -0.573783 0.646369
6.84891 4.58803 4.62178 -0.449493 -1.911695 -1.902635
7.53667 2.75137 2.89561 -0.613323 -0.400381 0.795493
5.64362 9.90989 0.06112 -0.410662 -0.306546 -0.703185
8.73596 5.42596 12.99554 -1.551787 -0.159098 -1.511570
9.46736 4.80262 8.94374 0.004978 0.295581 -0.127585
7.45900 2.62987 12.30651 -0.705731 -1.188413 -0.405928
9.56445 2.43464 7.96654 -0.466114 1.711747 0.879509
6.95216 4.99707 11.28329 -0.988641 -1.404933 -0.632754
7.58543 3.00970 9.62023 -2.098457 -0.305204 -0.018543
6.41711 0.64061 7.31588 -2.057062 -0.355243 1.046856
8.57222 5.38316 6.47773 -0.437582 -0.236077 -0.221034
8.74017 9.34000 1.89539 0.545788 -2.013943 0.024440
6.74281 7.11005 5.52318 1.441344 -0.898654 0.719069
8.91031 6.74169 1.10439 -0.038994 1.841266 1.239006
6.30053 9.50616 4.41876 -0.248699 -1.581688 -0.660834
7.01914 7.61053 2.89524 0.076276 -0.964621 -0.504941
5.88331 5.22080 0.38891 -2.027298 -0.083523 1.203189
8.52342 10.46844 12.82037 -2.225393 -0.436111 -1.398463
9.17268 9.89132 8.75567 -0.237441 -0.000248 -0.773740
7.12478 7.48029 12.06988 0.216357 -1.844576 1.137497
9.32456 7.37810 8.02303 0.250587 -0.521828 0.049399
6.68282 9.77495 11.08057 -0.108571 1.808805 -0.359857
7.35051 7.97570 9.48929 -1.559873 -0.522384 -0.351881
5.89949 5.22009 6.92393 -0.250458 -1.011893 1.260616
8.35038 10.04951 6.19001 -0.313819 -0.916055 -1.345888
4.74869 2.49481 4.32831 2.362787 1.763973 0.213272
5.01967 2.89471 10.99732 -0.147068 -0.941325 -0.254826
4.35335 7.45530 4.15195 1.316967 -3.064377 -2.239532
4.68750 7.92662 10.76777 -1.088653 -2.770685 -0.023319
10.01519 2.70483 4.19771 2.556230 -1.096686 -2.657577
10.16033 2.79791 10.93290 -1.653680 2.958397 -0.223577
9.67066 7.46667 3.89623 -1.270350 -0.775872 0.522877
9.91823 7.92494 10.81606 -0.640538 1.102952 -1.206237
9.86440 1.66343 4.49388 0.349307 -0.201263 -0.081808
4.32018 3.05001 5.25144 0.416344 -0.598257 -1.672929
9.97823 1.83618 11.35078 0.064185 -1.195664 -0.015325
4.89737 3.54496 11.86694 -1.224174 -0.020793 0.370755
9.99094 6.42371 3.66874 0.053835 -0.010309 0.546761
3.92254 7.59024 5.10527 -0.903515 1.260524 0.852726
9.67739 6.84881 10.74026 0.480085 -0.052062 0.791763
3.97298 8.32420 11.51033 0.828723 0.570177 -0.096834
4.55167 1.44228 4.40312 0.273252 -0.964019 0.425526
9.73651 3.27296 5.00048 -1.594275 1.834590 2.025988
5.03346 1.81393 11.32221 -0.269693 0.790142 -0.197840
9.69364 3.46724 11.75034 0.232559 -0.561387 -0.902618
4.25943 6.30512 4.20622 0.583607 0.861904 -0.271199
9.04723 7.45659 4.86684 1.016336 0.147873 -1.285313
4.70900 6.85104 11.12188 -0.343727 0.345291 -0.535323
9.64932 8.41618 11.80673 -0.315909 -0.743434 -1.130447
-----------------------------------------------------------------------------------
total drift: -0.018947 0.009654 -0.013175
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.3199381395 eV
energy without entropy= -810.3477093676 energy(sigma->0) = -810.32919522
d Force = 0.1229899E+01[-0.147E+02, 0.171E+02] d Energy = 0.1317578E+01-0.877E-01
d Force =-0.9099460E+02[-0.105E+03,-0.773E+02] d Ewald =-0.8744492E+02-0.355E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 193890 0
maximum distance moved by ions : 0.94E-02
--------------------------------------- Ionic step 281 -------------------------------------------
RANDOM_SEED = 599167370 194580 0
--------------------------------------- Ionic step 282 -------------------------------------------
RANDOM_SEED = 599167370 195270 0
--------------------------------------- Ionic step 283 -------------------------------------------
RANDOM_SEED = 599167370 195960 0
--------------------------------------- Ionic step 284 -------------------------------------------
RANDOM_SEED = 599167370 196650 0
--------------------------------------- Ionic step 285 -------------------------------------------
RANDOM_SEED = 599167370 197340 0
--------------------------------------- Ionic step 286 -------------------------------------------
RANDOM_SEED = 599167370 198030 0
--------------------------------------- Ionic step 287 -------------------------------------------
RANDOM_SEED = 599167370 198720 0
--------------------------------------- Ionic step 288 -------------------------------------------
RANDOM_SEED = 599167370 199410 0
--------------------------------------- Ionic step 289 -------------------------------------------
RANDOM_SEED = 599167370 200100 0
--------------------------------------- Ionic step 290 -------------------------------------------
--------------------------------------------
Iteration 290( 1) number of electron 512.0000032 magnetization
--------------------------------------------
Iteration 290( 2) number of electron 512.0000032 magnetization
--------------------------------------------
Iteration 290( 3) number of electron 512.0000032 magnetization
--------------------------------------------
Iteration 290( 4) number of electron 511.9999898 magnetization
--------------------------------------------
Iteration 290( 5) number of electron 511.9999898 magnetization
--------------------------------------------
Iteration 290( 6) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 290( 7) number of electron 511.9999895 magnetization
--------------------------------------------
Iteration 290( 8) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 290( 9) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 290( 10) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 290( 11) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 290( 12) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 290( 13) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 290( 14) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 290( 15) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 290( 16) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 290( 17) number of electron 511.9999896 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 12.7228504 14.4237876 1.9254112 2.3563239 6.0338054 -9.2964191
in kB 15.2018237 17.2341786 2.3005664 2.8154399 7.2094572 -11.1077722
external PRESSURE = 11.5788563 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.77 kB
total pressure = 18.35 kB
Total+kin. 21.056 24.376 9.628 3.193 7.399 -11.306
energy-cutoff : 400.00
volume of cell : 1340.91
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65325 0.37543 1.11898 -0.193586 -1.020187 -1.156777
2.17243 0.61308 6.14872 1.854403 -2.289671 2.502188
4.02018 2.87534 2.74540 -0.475649 0.372782 -0.635265
1.55814 2.99806 4.37641 4.058145 -3.301856 -1.017532
4.85574 0.69365 7.80033 0.917824 -1.437509 -0.539074
2.33821 0.81198 12.91093 2.425554 -0.143501 0.222664
4.00553 3.18271 9.45597 -0.059945 -2.341728 -0.307033
1.65665 3.06904 11.13783 0.868363 0.292485 -1.839083
4.24278 5.29898 0.83616 1.888897 0.615583 2.340021
1.94058 5.56672 5.84279 -0.592045 1.469083 0.113418
3.43331 7.81487 2.52738 4.129441 -0.443507 -0.850200
1.00444 7.91210 3.97910 2.986630 0.846239 3.055589
4.38844 5.53428 7.57204 2.657162 2.418001 -1.824583
2.24608 5.72339 12.64028 -1.109754 -1.482237 -2.067664
3.79070 8.07053 9.12269 2.080833 -0.394265 0.012627
1.45491 8.10988 10.80813 0.817848 -0.187770 -1.120050
9.68410 0.35564 1.13474 -0.628964 -1.144497 -5.141998
7.43436 0.69190 6.15715 -2.199541 -1.821735 -0.021159
9.13128 2.76662 2.60896 -0.339526 3.019861 0.960978
6.74809 2.93151 4.32149 -1.169275 0.731885 3.407771
9.81583 0.83375 7.84452 0.265006 1.603087 -3.468273
7.45968 1.02859 12.74577 1.314734 0.185094 -0.870168
9.19654 3.32763 9.26556 -0.494607 0.723644 0.407746
6.76105 3.43952 11.03931 -1.071062 -1.182028 -0.925272
9.33491 5.30812 0.64740 -0.404834 0.085016 0.380014
7.04965 5.52047 5.91076 -0.146151 0.664022 -0.299649
8.58638 7.75413 2.45100 -1.930424 -0.650206 0.645915
6.10714 7.85346 4.20263 0.410095 1.146067 1.182422
9.64577 5.84651 7.66795 -3.078451 0.560020 -3.468764
7.11720 5.92907 12.65921 1.108507 -0.246511 -2.224126
8.86668 8.35604 9.30892 -1.384885 -1.649486 -1.213585
6.41614 8.20547 10.81015 0.809765 0.498969 -0.409301
4.14012 4.43761 2.23266 0.177584 0.082380 -0.512198
2.23861 2.06507 5.61233 -0.135347 3.503018 -0.600046
4.39250 1.89524 1.49945 0.382251 1.035966 -0.018871
1.63035 4.50640 4.69374 -0.408001 1.633575 -0.450329
2.41164 2.65974 2.97595 -0.247678 0.226138 1.027254
0.40270 9.38164 -0.12481 -2.191086 -0.128211 3.053950
3.75409 5.25972 13.09222 -1.165372 0.250062 -0.188582
4.13035 4.64331 8.83727 -0.764817 0.650862 0.807830
2.34569 2.30993 12.37203 -0.381995 0.330946 1.674818
4.55673 2.10735 8.38145 -0.382177 2.319185 -0.782381
1.98771 4.63109 11.37281 -0.295986 1.770336 0.972335
2.50902 2.60777 9.78222 -0.765176 0.889577 0.110192
0.71785 10.05874 7.02632 1.039806 0.268946 -1.138405
3.43011 5.18789 6.29944 0.083709 -0.145584 0.640064
4.14563 9.19930 1.99881 -0.574027 -0.097626 0.682695
1.76249 7.02533 5.18826 0.386219 0.686684 -0.251888
3.73943 6.82230 1.18323 0.164975 -0.562889 0.684768
1.29072 9.47541 4.40344 -0.787577 -0.729392 -0.005942
1.87725 7.80803 2.64847 -2.088301 -0.262079 -1.300864
0.73419 4.89664 0.26890 0.459344 0.880047 -0.359714
2.97523 9.65258 -0.37247 1.203152 0.369865 0.851041
4.40122 9.51145 8.67597 -1.426437 -0.727007 1.041579
2.26258 7.19411 11.93416 -0.763270 -0.411466 0.593664
4.35812 7.18823 7.82140 -0.900159 -1.814221 0.712306
1.84583 9.67710 11.14044 -0.664704 -2.061234 -2.267757
2.17908 7.82745 9.23041 -1.356506 0.359107 2.213480
0.81490 5.49583 6.97078 2.602532 -0.407862 -0.255550
3.33248 9.96553 6.15350 -1.285479 0.362983 0.205771
9.18874 4.26549 1.87940 -0.008554 0.342396 0.389710
7.50036 2.18597 5.66557 -0.745271 2.560877 -2.430514
9.79859 1.90935 1.45515 -0.081815 -0.823223 -1.031563
6.84647 4.54694 4.59838 0.247642 0.363350 0.482414
7.49071 2.67742 2.96084 2.361118 -1.416004 -2.129761
5.68828 9.89895 0.03670 -1.801273 0.196568 0.732897
8.69729 5.48449 12.84872 0.432367 0.387778 1.258010
9.57695 4.82812 8.80156 0.081517 -1.427061 2.921147
7.49135 2.61363 12.28404 -0.449835 -0.139919 -0.109678
9.46806 2.44148 7.97446 0.543006 -1.875366 -1.003452
6.71179 5.01683 11.35374 0.077089 0.858742 0.619756
7.59499 3.25769 9.60872 -0.341593 -0.091865 0.945093
6.45674 0.57613 7.45014 -0.385848 0.225700 -0.578462
8.55327 5.34217 6.44814 0.920501 0.300011 1.100104
8.75066 9.33815 2.02027 0.678380 -0.244399 -0.105556
6.86692 7.08877 5.43976 -0.102915 -0.407835 -0.000782
8.82236 6.83738 1.12771 1.009049 -1.081199 -0.363055
6.28378 9.49471 4.52600 0.247986 -0.449023 0.102710
7.00839 7.63116 2.90301 0.926465 -0.552100 -1.747481
5.84736 5.20082 0.41186 -1.568191 -0.392785 1.685889
8.48289 10.34519 12.78325 1.356500 0.592722 2.556927
9.08201 9.84978 8.74648 -0.206872 -0.423406 1.940747
6.98369 7.45732 12.19173 0.568601 1.223823 -0.922378
9.28214 7.30482 8.13008 0.420632 1.370481 0.093928
6.69815 9.86180 10.96153 -0.650577 -0.530586 0.752055
7.25241 7.99745 9.37850 -0.043265 -0.226314 1.563571
5.94280 5.26369 7.05561 -1.036032 -0.606354 0.530973
8.44175 10.00366 6.10950 1.624508 -0.495445 1.145900
4.95285 2.54403 4.27657 -0.440268 -0.539898 0.498951
4.94208 2.93672 10.94638 1.030246 0.365980 2.093758
4.32794 7.39687 4.15769 -0.103567 -1.168582 -0.635366
4.67985 7.72896 10.80195 -0.518948 -0.982001 -2.978829
0.05674 2.27084 4.19963 -6.416121 -0.564388 -0.256061
10.13906 2.91142 10.75640 0.128066 -0.280768 -0.864496
9.65965 7.42324 3.89637 -2.134981 -1.406628 0.093423
9.80778 8.01068 10.79874 0.285640 0.070772 1.030154
10.17009 1.49056 4.40549 0.049043 0.994689 -0.064476
4.36407 3.14170 5.04316 0.939556 -0.631327 -0.355436
10.11603 1.82913 10.82950 -0.344162 -0.459649 0.424306
4.42331 3.66291 11.71079 0.961756 -1.681580 -0.751819
-0.09326 6.06996 4.06738 -0.870966 0.542729 -0.448699
4.06327 7.94932 5.09943 -0.575574 -0.333682 -0.771973
9.61373 6.94086 11.04863 0.359897 0.323857 -0.247734
4.30951 8.47744 11.42300 -1.113590 1.522217 1.548444
4.83115 1.44300 4.49856 -0.106787 0.818059 -0.103875
9.56601 3.20559 4.82250 0.622243 -1.040856 -0.060574
4.84208 1.81349 11.16363 -0.123335 1.459037 0.058847
9.48406 3.38935 11.43106 -0.708171 0.243269 1.727227
4.16414 6.26257 4.32420 0.504549 1.635343 -0.132680
9.15352 7.61626 4.88046 0.098700 -0.012574 -0.750478
4.35140 6.76494 11.21325 0.689456 0.168475 -0.158913
9.31919 8.56938 11.63689 0.518667 -0.024658 -0.252068
-----------------------------------------------------------------------------------
total drift: 0.034661 0.024652 0.011797
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.6140930869 eV
energy without entropy= -810.6865520229 energy(sigma->0) = -810.63824607
d Force = 0.3847371E-01[-0.160E+02, 0.160E+02] d Energy = 0.2941549E+00-0.256E+00
d Force =-0.4165555E+02[-0.489E+02,-0.344E+02] d Ewald =-0.2847262E+02-0.132E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 200790 0
maximum distance moved by ions : 0.17E-01
--------------------------------------- Ionic step 291 -------------------------------------------
RANDOM_SEED = 599167370 201480 0
--------------------------------------- Ionic step 292 -------------------------------------------
RANDOM_SEED = 599167370 202170 0
--------------------------------------- Ionic step 293 -------------------------------------------
RANDOM_SEED = 599167370 202860 0
--------------------------------------- Ionic step 294 -------------------------------------------
RANDOM_SEED = 599167370 203550 0
--------------------------------------- Ionic step 295 -------------------------------------------
RANDOM_SEED = 599167370 204240 0
--------------------------------------- Ionic step 296 -------------------------------------------
RANDOM_SEED = 599167370 204930 0
--------------------------------------- Ionic step 297 -------------------------------------------
RANDOM_SEED = 599167370 205620 0
--------------------------------------- Ionic step 298 -------------------------------------------
RANDOM_SEED = 599167370 206310 0
--------------------------------------- Ionic step 299 -------------------------------------------
RANDOM_SEED = 599167370 207000 0
--------------------------------------- Ionic step 300 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: 7.86634 10.78897 -3.30935 1.43531 6.51515 -7.41181
in kB 9.41376 12.91132 -3.96035 1.71765 7.79677 -8.86982
external pressure = 6.12 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 5.54 kB
total pressure = 11.66 kB
Total+kin. 14.506 18.356 2.125 0.946 7.448 -8.872
volume of cell : 1338.81
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
4.64708 0.45047 1.10016 -0.233853 0.571776 0.544103
2.19887 0.48328 6.19637 1.652415 3.126779 -2.005418
3.96040 3.02077 2.84078 2.427438 -3.654090 0.132310
1.60873 2.87594 4.35542 -2.289512 -0.035206 0.461285
4.88503 0.64973 7.77130 -0.005122 0.459826 1.357483
2.40300 0.78180 12.85915 0.589315 -2.092029 0.496129
4.05055 3.14341 9.40118 1.036751 0.257850 -1.017758
1.65148 3.10137 11.10829 0.033437 0.213671 -0.448333
4.29575 5.31553 0.92139 0.131909 -0.640635 -0.007252
1.92642 5.59650 5.88438 0.442437 -1.691114 -2.561059
3.50052 7.78811 2.47109 0.138126 1.177742 -0.575184
1.07894 7.85629 4.03846 -1.937718 0.445107 -0.649919
4.42140 5.66798 7.44068 1.534225 -3.247622 3.499512
2.25887 5.74842 12.64896 -0.956515 -0.721704 -1.664507
3.79887 8.00267 9.13977 -0.501729 2.114241 -0.571282
1.44686 8.06086 10.76522 -0.710656 1.159886 0.862494
9.22102 10.02941 0.54241 0.234161 2.070912 3.497999
7.40861 0.69058 6.14399 0.521986 -0.320142 0.446356
9.03537 2.80394 2.49829 0.927177 -0.363505 1.233717
6.75152 3.01980 4.36328 0.340385 -2.371232 -2.332574
9.88052 0.84272 7.73421 -1.047350 -0.832183 1.463412
7.51647 0.98885 12.72311 -1.589213 0.375381 -0.596628
9.21200 3.39153 9.20349 0.660237 -2.230419 0.880571
6.78064 3.45675 10.99420 1.406722 0.994482 1.068798
9.28308 5.32443 0.70828 1.595321 0.400731 -1.456581
7.01522 5.47660 5.96111 0.661987 0.358559 -0.840652
8.47653 7.77149 2.47401 0.714863 1.816501 0.254838
6.16229 7.94935 4.23480 -0.669646 -2.435195 -0.277198
9.53487 5.86562 7.53886 1.905278 -1.850685 0.661785
7.12829 5.99954 12.61596 -0.632207 -1.015023 1.319487
8.78623 8.28924 9.29181 2.561919 0.725187 -0.571084
6.41550 8.23651 10.78406 -1.663848 -1.175424 0.666843
4.13559 4.42243 2.25360 0.286147 3.349482 -0.603213
2.27463 2.10048 5.61835 -0.055151 -1.787306 1.274897
4.44605 2.01336 1.62958 0.462013 -1.829707 -1.342676
1.74020 4.48391 4.66334 -0.660770 0.303141 0.346524
2.45060 2.63677 2.99949 -2.069282 -0.556628 0.027921
0.40929 9.42711 -0.07555 2.372769 -0.685605 -0.524804
3.78443 5.28990 13.11729 -1.535697 0.509034 0.142922
4.10806 4.66491 8.76124 -0.326994 0.907866 0.059749
2.25245 2.30539 12.45350 -0.157136 1.692718 -0.529719
4.58474 2.23548 8.07467 -0.288254 -0.157527 1.228820
1.90955 4.71986 11.36269 0.006122 -0.400469 0.838625
2.49431 2.72135 9.72169 0.160733 0.085329 0.669074
1.26446 0.36203 7.45907 -0.269116 -0.515831 0.652018
3.45932 5.29610 6.28488 -0.658621 -0.595296 -1.472227
4.09807 9.21022 1.95075 -0.248452 0.374562 0.537067
1.83499 7.01082 5.14975 0.936697 0.405791 1.131280
3.72303 6.75876 1.27827 0.334466 -0.496810 -1.228679
1.19618 9.47283 4.41359 -0.003273 -0.931484 1.094799
1.84909 7.86135 2.63204 0.867014 -0.557784 -0.554416
0.68048 5.19472 0.21953 -0.380514 -0.797848 0.838150
3.04394 9.57495 -0.37510 -0.265994 1.342968 -0.111176
4.43779 9.48434 8.71067 -1.465869 0.180945 0.027187
2.15085 7.22694 11.97305 0.744726 -0.499202 0.266586
4.22836 7.20142 7.75622 -0.124882 0.869509 1.233812
1.77236 9.64400 11.07228 0.093687 0.323553 0.001203
2.11312 7.95277 9.29836 1.583003 -1.034471 -1.102858
0.89769 5.47007 7.04841 -0.679498 -0.148775 0.814396
3.25391 9.92503 6.27831 0.217640 -0.720945 -0.513249
9.24210 4.31422 1.94635 -0.213133 0.592357 -0.368151
7.45986 2.21731 5.63874 -0.418041 0.704457 -0.659874
9.89246 1.84265 1.49439 -1.289404 0.404283 -1.315151
6.97696 4.58148 4.53064 -0.376672 1.994531 1.735843
7.42988 2.58820 2.83191 0.126000 0.181764 1.180313
5.64255 9.92128 0.01128 -0.190237 0.415101 -0.017683
8.68815 5.46034 12.84804 -0.145486 0.971955 1.566857
9.55841 4.85348 8.81090 0.870817 2.600919 -0.439974
7.46908 2.54273 12.25626 -0.016530 1.006449 -1.200513
9.52381 2.38676 7.93117 -0.280211 1.057102 0.327821
6.64413 5.09162 11.37179 0.132381 -1.020890 -0.219919
7.66250 3.45651 9.60510 -2.354090 -0.886338 0.888787
5.99951 10.21170 6.99669 -0.660149 0.547607 0.119029
8.55680 5.17745 6.45469 -0.978454 0.795318 -0.091160
8.90643 9.41059 2.03446 -0.699724 -2.813021 -0.517690
6.91705 7.03445 5.44458 -0.880606 0.183176 -0.286408
8.85772 6.79692 1.23344 -0.301259 0.306739 -0.334506
6.19016 9.46663 4.64956 1.014790 1.555975 -0.394284
6.88283 7.64958 2.80035 0.658498 0.143232 -0.271650
5.83713 5.21044 0.51699 2.136759 0.279947 -1.396145
8.51345 10.44067 12.85988 -1.528188 -0.761980 -1.288221
9.07964 9.83400 8.74304 -0.296775 -0.516364 -0.292653
6.90353 7.54724 12.22501 0.751360 0.251486 -0.541077
9.42403 7.35000 8.05918 -1.185523 1.483494 0.773206
6.59448 9.79001 10.99248 1.153830 2.715197 1.249963
7.24437 7.85456 9.44584 -0.120054 -0.528980 -0.281488
5.97393 5.17040 7.21847 0.897899 0.622091 -2.147212
8.45741 9.97879 6.13351 -0.533261 -0.183975 -0.708046
4.99630 2.59390 4.31665 -0.730601 0.417141 0.528250
5.09993 2.93369 11.04067 -3.846289 -0.150946 -1.376166
4.42963 7.46867 3.98535 1.850137 -4.143283 -1.570870
4.65299 7.74551 10.71117 2.375790 -2.618447 -2.645489
10.00963 2.48393 4.03477 1.254540 0.486836 0.055583
10.09929 2.79989 10.70893 0.795164 0.899808 0.254249
9.51833 7.36744 3.93930 0.595399 -1.618112 0.196490
9.78558 8.12960 10.89519 0.142607 1.508413 -1.736784
0.09818 1.10251 3.88372 -0.466354 0.662915 0.937583
4.63177 3.02913 5.27706 -0.205885 -0.117417 -0.419736
10.24310 1.72684 10.58275 -0.174949 -0.355576 0.301502
4.44134 3.44411 11.84205 1.285055 -0.284427 -0.957941
9.59075 6.18950 3.78718 0.370014 1.871631 0.266080
3.82848 8.07158 4.53552 -1.659041 1.254171 3.166546
9.68432 7.16704 11.27126 -0.342062 -2.331193 0.657956
4.28862 8.06620 11.61280 -1.446565 0.730675 2.225042
4.87521 1.50652 4.41939 0.031991 -0.208015 0.003030
9.47175 2.69607 4.97805 0.222265 -0.465083 -0.174569
4.98174 1.86079 11.22538 0.159424 -0.304983 -0.042663
9.50498 3.05588 11.60098 0.058354 -0.389248 -0.157767
4.46391 6.30214 4.16797 -0.799498 2.209629 0.090904
9.10403 7.41364 4.98754 0.117012 0.405603 -1.067245
4.89143 6.64681 10.74818 -0.731707 0.199149 0.347786
9.56082 8.79490 11.74873 -0.283578 0.017497 -0.425490
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = -810.81285649 eV
ML energy without entropy= -810.81285649 ML energy(sigma->0) = -810.81285649
--------------------------------------------
Iteration 300( 1) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 300( 2) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 300( 3) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 300( 4) number of electron 512.0000110 magnetization
--------------------------------------------
Iteration 300( 5) number of electron 512.0000107 magnetization
--------------------------------------------
Iteration 300( 6) number of electron 512.0000106 magnetization
--------------------------------------------
Iteration 300( 7) number of electron 512.0000108 magnetization
--------------------------------------------
Iteration 300( 8) number of electron 512.0000108 magnetization
--------------------------------------------
Iteration 300( 9) number of electron 512.0000107 magnetization
--------------------------------------------
Iteration 300( 10) number of electron 512.0000107 magnetization
--------------------------------------------
Iteration 300( 11) number of electron 512.0000107 magnetization
--------------------------------------------
Iteration 300( 12) number of electron 512.0000107 magnetization
--------------------------------------------
Iteration 300( 13) number of electron 512.0000107 magnetization
--------------------------------------------
Iteration 300( 14) number of electron 512.0000107 magnetization
--------------------------------------------
Iteration 300( 15) number of electron 512.0000107 magnetization
--------------------------------------------
Iteration 300( 16) number of electron 512.0000107 magnetization
--------------------------------------------
Iteration 300( 17) number of electron 512.0000107 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 13.8342590 8.1630367 -6.6541937 -0.1825045 9.7119896 -7.4567963
in kB 16.5556543 9.7688219 -7.9631681 -0.2184057 11.6224759 -8.9236541
external PRESSURE = 6.1204361 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 5.54 kB
total pressure = 11.66 kB
Total+kin. 21.648 15.214 -1.878 -0.990 11.274 -8.926
energy-cutoff : 400.00
volume of cell : 1338.81
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64708 0.45047 1.10016 -0.241506 0.664709 0.492118
2.19887 0.48328 6.19637 1.718353 3.146523 -2.011595
3.96040 3.02077 2.84078 2.372805 -3.771379 0.070930
1.60873 2.87594 4.35542 -2.376259 -0.025348 0.385114
4.88503 0.64973 7.77130 0.040028 0.409542 1.504441
2.40300 0.78180 12.85915 0.526133 -1.964137 0.326517
4.05055 3.14341 9.40118 0.954074 0.209262 -0.889436
1.65148 3.10137 11.10829 0.115699 0.162717 -0.417686
4.29575 5.31553 0.92139 0.086807 -0.659959 0.000401
1.92642 5.59650 5.88438 0.562462 -1.785399 -2.762788
3.50052 7.78811 2.47109 0.164215 1.253234 -0.783965
1.07894 7.85629 4.03846 -2.148062 0.356788 -0.346028
4.42140 5.66798 7.44068 1.439043 -3.149742 3.626957
2.25887 5.74842 12.64896 -1.009684 -0.802975 -1.671679
3.79887 8.00267 9.13977 -0.486736 2.202657 -0.641820
1.44686 8.06086 10.76522 -0.691394 1.237122 1.020955
9.22102 10.02941 0.54241 0.223916 2.285921 3.197178
7.40861 0.69058 6.14399 0.565148 -0.178208 0.590081
9.03537 2.80394 2.49829 1.031787 -0.339387 1.332776
6.75152 3.01980 4.36328 0.373750 -2.484018 -2.233159
9.88052 0.84272 7.73421 -0.963371 -0.771520 1.366179
7.51647 0.98885 12.72311 -1.524212 0.354450 -0.459584
9.21200 3.39153 9.20349 0.745626 -2.345855 0.866133
6.78064 3.45675 10.99420 1.139649 0.771929 1.048378
9.28308 5.32443 0.70828 1.563805 0.278180 -1.399724
7.01522 5.47660 5.96111 0.580628 0.272917 -0.876264
8.47653 7.77149 2.47401 0.768176 1.883805 0.197624
6.16229 7.94935 4.23480 -0.478457 -2.347496 -0.370830
9.53487 5.86562 7.53886 1.765404 -1.786068 0.685541
7.12829 5.99954 12.61596 -0.570849 -1.079498 1.254050
8.78623 8.28924 9.29181 2.511444 0.847558 -0.489278
6.41550 8.23651 10.78406 -1.515584 -1.064516 0.689690
4.13559 4.42243 2.25360 0.313325 3.549617 -0.726635
2.27463 2.10048 5.61835 -0.007605 -1.783238 1.310833
4.44605 2.01336 1.62958 0.570721 -1.829470 -1.378134
1.74020 4.48391 4.66334 -0.605840 0.365401 0.515324
2.45060 2.63677 2.99949 -2.029999 -0.540601 0.155428
0.40929 9.42711 -0.07555 2.366116 -0.940535 -0.422976
3.78443 5.28990 13.11729 -1.497768 0.573965 0.167335
4.10806 4.66491 8.76124 -0.253851 0.911492 0.007038
2.25245 2.30539 12.45350 -0.121689 1.640812 -0.466337
4.58474 2.23548 8.07467 -0.169674 -0.120613 1.137210
1.90955 4.71986 11.36269 -0.074181 -0.303851 0.902173
2.49431 2.72135 9.72169 0.162838 0.107942 0.577141
1.26446 0.36203 7.45907 -0.345356 -0.551072 0.745497
3.45932 5.29610 6.28488 -0.792050 -0.516046 -1.517804
4.09807 9.21022 1.95075 -0.255578 0.337816 0.600243
1.83499 7.01082 5.14975 0.836693 0.433550 1.189490
3.72303 6.75876 1.27827 0.151050 -0.520111 -1.196317
1.19618 9.47283 4.41359 0.044080 -0.976596 1.100750
1.84909 7.86135 2.63204 1.031943 -0.564354 -0.648704
0.68048 5.19472 0.21953 -0.452466 -0.717929 0.812528
3.04394 9.57495 -0.37510 -0.166051 1.311607 -0.097739
4.43779 9.48434 8.71067 -1.659219 0.081658 -0.009358
2.15085 7.22694 11.97305 0.700988 -0.405735 0.194147
4.22836 7.20142 7.75622 -0.152678 0.786446 1.190744
1.77236 9.64400 11.07228 0.160972 0.213696 -0.007812
2.11312 7.95277 9.29836 1.680108 -1.026794 -1.073691
0.89769 5.47007 7.04841 -0.786853 -0.158016 0.835673
3.25391 9.92503 6.27831 0.197046 -0.681688 -0.491313
9.24210 4.31422 1.94635 -0.260465 0.659555 -0.463738
7.45986 2.21731 5.63874 -0.376393 0.632484 -0.734691
9.89246 1.84265 1.49439 -1.348355 0.374894 -1.315425
6.97696 4.58148 4.53064 -0.236829 2.036683 1.778421
7.42988 2.58820 2.83191 -0.063007 0.167103 1.199556
5.64255 9.92128 0.01128 -0.166002 0.324064 -0.011301
8.68815 5.46034 12.84804 -0.180334 0.947204 1.521818
9.55841 4.85348 8.81090 0.728781 2.659247 -0.566596
7.46908 2.54273 12.25626 0.040707 0.979577 -1.086454
9.52381 2.38676 7.93117 -0.330511 1.102967 0.289468
6.64413 5.09162 11.37179 0.260321 -0.861046 -0.157820
7.66250 3.45651 9.60510 -2.216233 -0.819209 0.858159
5.99951 10.21170 6.99669 -0.637709 0.534077 0.075631
8.55680 5.17745 6.45469 -0.882569 0.808512 -0.097134
8.90643 9.41059 2.03446 -0.849333 -3.072614 -0.490709
6.91705 7.03445 5.44458 -0.879036 0.192524 -0.224794
8.85772 6.79692 1.23344 -0.328156 0.284536 -0.299006
6.19016 9.46663 4.64956 0.928389 1.494968 -0.432776
6.88283 7.64958 2.80035 0.627095 0.158050 -0.263477
5.83713 5.21044 0.51699 2.054706 0.278517 -1.395885
8.51345 10.44067 12.85988 -1.507982 -0.834554 -1.204585
9.07964 9.83400 8.74304 -0.265463 -0.597152 -0.307413
6.90353 7.54724 12.22501 0.735746 0.309710 -0.586552
9.42403 7.35000 8.05918 -1.133804 1.434272 0.693181
6.59448 9.79001 10.99248 1.117825 2.683000 1.178997
7.24437 7.85456 9.44584 -0.214122 -0.559529 -0.269120
5.97393 5.17040 7.21847 0.922203 0.612539 -2.122284
8.45741 9.97879 6.13351 -0.445520 -0.258847 -0.712724
4.99630 2.59390 4.31665 -0.606124 0.365317 0.598753
5.09993 2.93369 11.04067 -3.684332 -0.124514 -1.342263
4.42963 7.46867 3.98535 1.990234 -4.063654 -1.517097
4.65299 7.74551 10.71117 2.406988 -2.653975 -2.668893
10.00963 2.48393 4.03477 1.259214 0.551518 0.039453
10.09929 2.79989 10.70893 0.788166 1.013293 0.181936
9.51833 7.36744 3.93930 0.539291 -1.651751 0.107951
9.78558 8.12960 10.89519 0.132058 1.377949 -1.760866
0.09818 1.10251 3.88372 -0.520529 0.732779 0.984869
4.63177 3.02913 5.27706 -0.216947 -0.152768 -0.391497
10.24310 1.72684 10.58275 -0.197865 -0.375563 0.323919
4.44134 3.44411 11.84205 1.295721 -0.408747 -0.963883
9.59075 6.18950 3.78718 0.418755 1.941674 0.278849
3.82848 8.07158 4.53552 -1.763922 1.229180 3.164148
9.68432 7.16704 11.27126 -0.395873 -2.292987 0.697824
4.28862 8.06620 11.61280 -1.475928 0.771941 2.219295
4.87521 1.50652 4.41939 0.023983 -0.087552 -0.012019
9.47175 2.69607 4.97805 0.298302 -0.535245 -0.242681
4.98174 1.86079 11.22538 0.147989 -0.283032 -0.010797
9.50498 3.05588 11.60098 0.072727 -0.351141 -0.123561
4.46391 6.30214 4.16797 -0.820683 2.103893 0.167469
9.10403 7.41364 4.98754 0.096664 0.491228 -1.086860
4.89143 6.64681 10.74818 -0.710621 0.207384 0.372844
9.56082 8.79490 11.74873 -0.240906 0.060944 -0.560556
-----------------------------------------------------------------------------------
total drift: 0.018175 -0.003136 0.015044
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.6857197288 eV
energy without entropy= -810.7036045841 energy(sigma->0) = -810.69168135
d Force = 0.3761129E+00[-0.155E+02, 0.163E+02] d Energy = 0.7162664E-01 0.304E+00
d Force = 0.7873005E+02[ 0.830E+02, 0.745E+02] d Ewald = 0.8877829E+02-0.100E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 207690 0
maximum distance moved by ions : 0.14E-01
mean value of Nose-termostat : 1.000 mean value of : 565.529
mean temperature /<1/S> : 565.529
--------------------------------------- Ionic step 301 -------------------------------------------
RANDOM_SEED = 599167370 208380 0
--------------------------------------- Ionic step 302 -------------------------------------------
RANDOM_SEED = 599167370 209070 0
--------------------------------------- Ionic step 303 -------------------------------------------
RANDOM_SEED = 599167370 209760 0
--------------------------------------- Ionic step 304 -------------------------------------------
RANDOM_SEED = 599167370 210450 0
--------------------------------------- Ionic step 305 -------------------------------------------
RANDOM_SEED = 599167370 211140 0
--------------------------------------- Ionic step 306 -------------------------------------------
RANDOM_SEED = 599167370 211830 0
--------------------------------------- Ionic step 307 -------------------------------------------
RANDOM_SEED = 599167370 212520 0
--------------------------------------- Ionic step 308 -------------------------------------------
RANDOM_SEED = 599167370 213210 0
--------------------------------------- Ionic step 309 -------------------------------------------
RANDOM_SEED = 599167370 213900 0
--------------------------------------- Ionic step 310 -------------------------------------------
RANDOM_SEED = 599167370 214590 0
--------------------------------------- Ionic step 311 -------------------------------------------
RANDOM_SEED = 599167370 215280 0
--------------------------------------- Ionic step 312 -------------------------------------------
RANDOM_SEED = 599167370 215970 0
--------------------------------------- Ionic step 313 -------------------------------------------
--------------------------------------------
Iteration 313( 1) number of electron 512.0000107 magnetization
--------------------------------------------
Iteration 313( 2) number of electron 512.0000107 magnetization
--------------------------------------------
Iteration 313( 3) number of electron 512.0000107 magnetization
--------------------------------------------
Iteration 313( 4) number of electron 511.9999916 magnetization
--------------------------------------------
Iteration 313( 5) number of electron 511.9999916 magnetization
--------------------------------------------
Iteration 313( 6) number of electron 511.9999917 magnetization
--------------------------------------------
Iteration 313( 7) number of electron 511.9999917 magnetization
--------------------------------------------
Iteration 313( 8) number of electron 511.9999916 magnetization
--------------------------------------------
Iteration 313( 9) number of electron 511.9999917 magnetization
--------------------------------------------
Iteration 313( 10) number of electron 511.9999917 magnetization
--------------------------------------------
Iteration 313( 11) number of electron 511.9999917 magnetization
--------------------------------------------
Iteration 313( 12) number of electron 511.9999917 magnetization
--------------------------------------------
Iteration 313( 13) number of electron 511.9999917 magnetization
--------------------------------------------
Iteration 313( 14) number of electron 511.9999917 magnetization
--------------------------------------------
Iteration 313( 15) number of electron 511.9999917 magnetization
--------------------------------------------
Iteration 313( 16) number of electron 511.9999917 magnetization
--------------------------------------------
Iteration 313( 17) number of electron 511.9999917 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -12.5350805 1.7819298 -7.7355004 -2.5326138 5.7826782 -8.9739832
in kB -14.9977074 2.1320055 -9.2552076 -3.0301680 6.9187363 -10.7370012
external PRESSURE = -7.3736365 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.34 kB
total pressure = -1.04 kB
Total+kin. -8.920 8.434 -2.624 -3.644 7.252 -11.409
energy-cutoff : 400.00
volume of cell : 1339.10
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.80970 0.44860 1.09661 -3.839139 0.897480 -0.158943
2.30928 0.54238 6.23119 -1.743586 0.536107 -1.301569
4.04472 2.94174 2.76931 -1.977409 -0.708168 0.829634
1.52034 2.79549 4.49190 0.064698 -0.543949 -2.383469
4.92041 0.69390 7.86498 0.041280 -1.667681 -0.979998
2.48292 0.83599 12.75670 -0.702962 -0.251559 -1.428595
4.14726 3.14306 9.29951 -0.838915 1.597497 1.297162
1.64320 3.15499 11.00888 1.008469 0.160269 -0.082082
4.29862 5.27521 0.89628 -0.028936 0.649773 -0.111522
1.92754 5.55027 5.76824 2.329543 0.672190 -0.767636
3.54444 7.82234 2.45669 0.199695 0.802096 0.902502
1.10048 7.91503 3.98769 -0.583650 -1.301633 2.485288
4.43134 5.57628 7.52611 0.066695 -0.453566 -1.453871
2.15253 5.75048 12.59222 1.510936 0.841040 -1.200759
3.83123 8.13635 9.17842 -2.416934 -4.959584 -0.059570
1.36384 8.13843 10.75466 1.116147 -1.545962 0.205221
9.83536 0.43150 0.91196 -2.226769 -0.807477 1.277301
7.42274 0.70612 6.12866 -2.028254 1.647685 -0.395224
9.08477 2.89406 2.50590 -0.018172 -1.719730 -0.004701
6.74135 3.00679 4.29008 0.172034 0.788635 -0.730017
9.84680 0.87109 7.73631 0.447793 0.722594 0.976540
7.48184 1.10431 12.70576 5.160363 -0.020019 -4.232870
9.21092 3.38373 9.29343 -0.669145 -0.723298 -1.066054
6.70008 3.55329 11.00030 0.824359 0.330450 -0.353307
9.38273 5.42253 0.74713 0.854098 -1.355249 1.502730
7.07995 5.55837 5.90174 0.289509 -1.956750 -0.124027
8.56727 7.84098 2.43972 -1.727257 -1.452535 0.536223
6.11264 7.93668 4.17383 0.018322 0.680526 0.068321
9.68593 5.80999 7.57680 1.744275 -1.256308 0.585202
7.20737 6.07746 12.65823 0.459588 -0.851960 0.326055
8.83682 8.31697 9.19366 0.702190 -3.366240 -0.082048
6.47061 8.22880 10.72340 -1.773024 0.730297 2.251147
4.06084 4.53280 2.34328 0.667873 -0.679049 -0.732496
2.23639 2.13786 5.80889 0.041529 -0.663717 -0.004004
4.49795 2.00030 1.53298 0.423749 -0.367067 -0.720636
1.60017 4.39813 4.62514 -0.418190 2.338070 1.087502
2.43981 2.55963 3.11011 0.550590 -0.169599 0.348369
0.53156 9.50767 -0.08654 2.322635 -0.826925 0.045526
3.68691 5.23784 13.09644 -0.368580 0.983354 0.768974
4.00521 4.70594 8.82837 0.813387 -0.021042 -0.518955
2.15838 2.40624 12.38089 1.104273 -0.839996 0.570156
4.68959 2.21799 8.11864 -0.265215 1.625743 -0.370298
1.75747 4.75861 11.37685 -0.411049 -0.521320 -0.323548
2.63690 2.82942 9.72507 -2.179117 -0.650427 0.465811
1.24849 0.35811 7.41715 -2.017311 -0.099170 1.495073
3.54278 5.29697 6.13711 -0.288915 -0.273152 0.997299
4.11913 9.31643 2.02031 0.028773 -0.642365 -0.114482
1.93803 7.15658 5.26409 -1.491256 -1.807888 -0.708765
3.73809 6.77967 1.27255 0.973904 -0.973825 -1.525749
1.24317 9.42673 4.53336 0.419158 1.720383 0.755857
1.91218 7.86713 2.62207 0.247182 -0.130797 -1.000640
0.73632 5.21859 0.30479 -0.970318 -0.417721 1.083152
3.51460 10.29847 12.94291 0.264807 0.521449 0.495290
4.13673 9.58816 8.78417 1.251608 3.245088 -0.512224
2.17773 7.29136 11.98157 -0.520396 -0.261788 -0.199721
4.22102 7.12306 7.88896 0.318452 1.265178 0.709105
1.56240 9.72004 10.92294 1.312940 2.367837 2.511943
2.17345 7.94395 9.34942 0.684251 -0.691499 -0.310872
1.08924 5.40571 7.11090 -2.013665 -0.434959 0.480259
3.24253 9.89785 6.42298 2.574919 -0.058301 -0.017029
9.36486 4.40514 2.07100 -0.000271 1.326569 -0.963505
7.39042 2.26977 5.59322 0.196552 -0.655181 0.242601
9.92084 1.96183 1.37679 -1.672884 1.017946 0.464799
7.00017 4.64799 4.47079 -0.085486 0.026044 1.438136
7.41402 2.57875 2.80714 1.424303 0.440126 0.202248
6.19569 0.38948 0.38700 -2.228804 -1.123141 4.376796
8.67120 5.41509 13.12144 -0.842059 0.489492 -1.393810
9.68939 4.87621 8.93156 0.157327 0.939372 -0.550260
7.34454 2.62695 12.16123 1.310458 -0.229042 0.967737
9.34312 2.42124 7.95525 0.675351 -0.605139 -0.122066
6.73759 5.14117 11.43740 -0.341855 -0.671333 -0.672454
7.61164 3.45363 9.64770 -0.119017 -0.174667 0.123205
6.52283 0.59758 7.49938 -1.036891 -0.715826 -0.518064
8.59398 5.15929 6.55162 -1.024152 1.414955 -0.690068
9.02466 9.21447 1.83745 0.811475 2.998302 -1.239768
6.85904 7.06698 5.37769 0.127994 0.736284 0.280114
8.81032 6.82573 1.20632 -0.070295 0.308813 -0.041259
6.32339 9.59512 4.50271 -0.296300 -1.560045 0.310593
6.91502 7.81191 2.76813 1.204646 -0.304199 -0.479267
5.90864 5.28771 0.47947 -1.918714 -0.141590 0.999185
8.57358 10.42034 12.81016 -2.073003 0.852021 -0.620929
9.01730 9.80767 8.75309 0.348331 2.305702 -1.955988
7.05584 7.61624 12.17374 0.751798 -0.230750 -0.427035
9.56893 7.32842 8.03675 -1.524890 1.620561 0.337837
6.57398 9.87407 11.06749 0.258733 -0.995665 -0.889945
7.25471 7.79475 9.37636 0.908496 0.615416 -0.390484
5.98788 5.14327 7.08620 0.032427 0.700078 -0.608903
8.42557 10.10537 6.12233 1.671006 -1.327440 -0.105796
4.95739 2.63688 4.33677 0.280820 -1.446742 -0.114934
5.04252 2.89723 10.85781 -0.587852 1.165371 1.040662
4.35802 7.34048 4.06658 0.439417 5.545095 0.015678
4.67701 7.65245 10.70280 1.357537 0.458915 0.063613
9.94824 2.50228 4.04560 0.735232 2.075464 2.226947
10.21924 2.69937 10.60292 -0.028973 0.303333 0.025768
9.54486 7.41664 3.92130 1.314916 1.599576 0.589105
9.77194 7.98272 10.72743 0.191576 -0.063893 -0.185974
9.93796 1.55949 4.53783 -0.247991 -1.610578 -0.407887
4.49387 3.35327 5.03302 0.044747 -0.388748 0.420438
0.34642 1.33253 10.56141 -0.404614 0.114375 0.106007
4.54284 3.35455 11.79472 0.224848 -0.405325 -1.435506
9.75405 6.37648 4.16630 -0.293974 -0.415216 -0.304902
3.83855 7.83915 4.97294 0.700430 -1.208288 -1.309044
9.69849 6.91288 10.92959 0.017330 -0.359102 -0.037652
4.16752 8.17581 11.52474 0.233771 -0.017139 0.087050
4.94312 1.50595 4.68270 -0.498392 2.100900 -0.647032
9.36309 3.03961 4.84541 0.415475 0.202366 -0.338901
5.04185 1.83205 11.04847 0.231216 -0.615610 -0.012066
9.54707 2.81479 11.44504 0.146868 -0.229937 0.855843
4.41889 6.33686 4.03925 -0.127051 -3.811844 0.576056
9.12930 7.89425 4.84237 0.038370 -0.237658 -0.429827
4.65594 6.57187 10.92869 -0.073173 0.233828 -0.267603
9.39035 8.49618 11.60402 -0.262671 0.330378 0.330470
-----------------------------------------------------------------------------------
total drift: -0.016000 0.028654 0.001922
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.9607921358 eV
energy without entropy= -812.0376651304 energy(sigma->0) = -811.98641647
d Force = 0.1427656E+01[-0.128E+02, 0.156E+02] d Energy = 0.1275072E+01 0.153E+00
d Force = 0.1017284E+03[ 0.113E+03, 0.902E+02] d Ewald = 0.1012049E+03 0.523E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 216660 0
maximum distance moved by ions : 0.16E-01
--------------------------------------- Ionic step 314 -------------------------------------------
RANDOM_SEED = 599167370 217350 0
--------------------------------------- Ionic step 315 -------------------------------------------
RANDOM_SEED = 599167370 218040 0
--------------------------------------- Ionic step 316 -------------------------------------------
RANDOM_SEED = 599167370 218730 0
--------------------------------------- Ionic step 317 -------------------------------------------
RANDOM_SEED = 599167370 219420 0
--------------------------------------- Ionic step 318 -------------------------------------------
RANDOM_SEED = 599167370 220110 0
--------------------------------------- Ionic step 319 -------------------------------------------
RANDOM_SEED = 599167370 220800 0
--------------------------------------- Ionic step 320 -------------------------------------------
RANDOM_SEED = 599167370 221490 0
--------------------------------------- Ionic step 321 -------------------------------------------
RANDOM_SEED = 599167370 222180 0
--------------------------------------- Ionic step 322 -------------------------------------------
RANDOM_SEED = 599167370 222870 0
--------------------------------------- Ionic step 323 -------------------------------------------
--------------------------------------------
Iteration 323( 1) number of electron 511.9999917 magnetization
--------------------------------------------
Iteration 323( 2) number of electron 511.9999917 magnetization
--------------------------------------------
Iteration 323( 3) number of electron 511.9999917 magnetization
--------------------------------------------
Iteration 323( 4) number of electron 512.0000084 magnetization
--------------------------------------------
Iteration 323( 5) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 323( 6) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 323( 7) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 323( 8) number of electron 512.0000083 magnetization
--------------------------------------------
Iteration 323( 9) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 323( 10) number of electron 512.0000083 magnetization
--------------------------------------------
Iteration 323( 11) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 323( 12) number of electron 512.0000083 magnetization
--------------------------------------------
Iteration 323( 13) number of electron 512.0000083 magnetization
--------------------------------------------
Iteration 323( 14) number of electron 512.0000083 magnetization
--------------------------------------------
Iteration 323( 15) number of electron 512.0000083 magnetization
--------------------------------------------
Iteration 323( 16) number of electron 512.0000083 magnetization
--------------------------------------------
Iteration 323( 17) number of electron 512.0000083 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 9.8050045 -7.2360248 -8.3572736 -9.6487323 5.7981520 -3.7582959
in kB 11.7490388 -8.6707086 -10.0142669 -11.5617825 6.9477492 -4.5034517
external PRESSURE = -2.3119789 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.89 kB
total pressure = 4.58 kB
Total+kin. 19.790 -2.941 -3.114 -11.566 6.957 -5.202
energy-cutoff : 400.00
volume of cell : 1337.08
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73437 0.47473 1.05361 1.380505 -0.037935 1.188115
2.25544 0.57334 6.26045 0.600514 -1.345293 0.482578
3.94547 2.93302 2.69184 0.664075 -1.186404 -1.576721
1.58009 2.79129 4.48928 -0.858374 0.020958 1.187119
4.91624 0.70321 7.81697 -1.488741 0.178101 1.363449
2.50935 0.84912 12.65524 0.763221 -0.751928 4.284829
4.09820 3.18447 9.30970 -2.162208 1.406537 0.175043
1.67398 3.11243 11.01810 -0.711108 -0.011369 0.047388
4.20477 5.31485 0.89383 0.726913 -0.104036 -1.553112
2.07196 5.54302 5.72087 -0.899030 -2.640817 1.479448
3.48823 7.82766 2.47842 1.142454 0.973985 -1.605316
1.16392 7.89533 4.12136 -0.593770 -0.918453 -2.383291
4.54530 5.52864 7.39587 -0.311368 1.599078 0.654849
2.09756 5.73168 12.53611 -1.183714 -0.302848 0.731692
3.86384 8.04150 9.13750 0.776181 2.477819 1.377658
1.42289 8.11295 10.70991 -0.036572 -1.846027 1.007008
9.84685 0.44816 0.83145 0.708257 1.493971 -1.020403
7.35436 0.77517 6.07964 0.555638 -1.630869 -1.880505
9.14489 2.89419 2.58764 0.198545 0.807173 -0.289667
6.74253 3.04488 4.22590 -0.145879 -1.836474 -2.068515
9.83048 0.92225 7.77357 -2.056108 0.664523 -2.316438
7.55503 1.17703 12.56581 -1.269951 -1.586149 0.923605
9.18354 3.36297 9.25094 0.981019 2.006929 1.324159
6.70551 3.57419 10.89466 0.676616 0.619965 0.861301
9.39999 5.43324 0.77614 1.837300 -0.634998 2.520058
7.18133 5.43877 5.85782 -0.470280 3.067995 0.425360
8.62492 7.89756 2.41976 0.086463 0.325220 -2.023122
6.09643 7.92074 4.13767 3.009931 -0.054518 -0.311322
9.80602 5.75866 7.56465 -1.989257 0.840153 0.144700
7.21912 6.10551 12.72074 -0.691019 -1.907791 -1.005137
8.85355 8.25388 9.06466 -0.554146 2.443094 3.253120
6.40392 8.20786 10.73664 4.727461 1.138663 1.067291
4.13173 4.49443 2.25072 -0.951230 -1.008496 1.145360
2.29714 2.07728 5.80829 -0.246042 1.782821 -0.386666
4.48310 2.04159 1.38011 -1.108207 1.199318 1.312497
1.62998 4.41281 4.66724 0.001240 0.342363 -0.380459
2.51004 2.41358 3.27870 0.251835 -0.077915 -2.736106
0.69278 9.40937 0.01260 -0.641255 1.834886 -0.186259
3.50062 5.28515 13.17829 1.828740 -0.192943 0.030498
4.11430 4.73190 8.71074 -0.165483 -0.860059 1.010225
2.45275 2.40291 12.29349 -0.663567 0.648255 -0.013366
4.58910 2.28241 8.12165 0.500275 -1.516893 -1.749200
1.60883 4.72309 11.30901 0.422161 0.583371 1.168871
2.51298 2.81455 9.69458 1.224492 0.215699 -1.519824
1.18749 0.37271 7.45475 -0.604357 0.011236 0.975098
3.59912 5.19358 6.10370 0.554600 0.341297 0.709146
4.11474 9.35572 2.13275 -0.460813 -0.160635 -1.896571
1.92940 7.00681 5.24192 0.032291 1.828063 -0.671183
3.84686 6.82759 1.19908 -0.526703 1.856904 0.845800
1.29322 9.39622 4.61528 0.216957 1.382440 0.498081
1.86778 7.84702 2.57547 -0.507807 -0.214591 1.872183
0.84612 5.20229 0.48176 -1.956341 -0.561654 -0.818158
3.53754 10.38285 12.94750 -1.012041 -0.893222 -1.317119
4.22613 9.65825 8.86305 0.268663 -0.426656 -1.173124
2.11512 7.23711 11.99133 -0.017400 1.180383 -1.418055
4.24495 7.14668 7.92385 1.712815 -3.229832 -3.355390
1.59906 9.68253 11.06383 0.178119 -0.577513 -2.069111
2.28498 7.90589 9.32552 -1.927293 -0.374141 0.628587
1.05274 5.38091 7.00864 1.216251 -0.075878 -0.197249
3.25100 9.84848 6.41686 0.964913 0.294131 -0.094491
9.39566 4.48554 2.17270 -0.005313 0.208167 -0.769455
7.44250 2.23792 5.48260 -0.610215 1.561193 -0.868021
9.79764 2.05991 1.31850 -0.096952 -1.087866 -0.006312
7.00026 4.62653 4.50153 0.032378 -0.576385 -0.764883
7.50457 2.61250 2.73792 0.143782 0.551313 1.762019
6.27714 0.44489 0.47642 -0.731756 -0.615473 0.000897
8.29932 4.87784 -0.22793 -0.392099 -0.160348 -1.344636
9.66005 4.95990 8.95679 0.040676 -1.432028 -0.017849
7.39000 2.73033 12.12044 0.724646 -1.059298 0.044642
9.28516 2.49998 7.90895 1.770619 -1.611542 -0.852178
6.82278 5.12086 11.40345 -0.288589 0.792068 0.264038
7.62199 3.36481 9.55390 -1.934848 0.222119 0.475023
6.46954 0.71817 7.37401 -1.984731 -0.665505 1.394551
8.66549 5.21679 6.48594 -0.006477 0.385049 -0.077560
9.04788 9.29999 1.66869 -0.739036 -0.874083 2.530388
6.79419 7.04041 5.41100 0.309512 -0.868217 -0.148964
8.82039 6.88620 1.13696 0.433881 0.174998 0.506333
6.31328 9.48631 4.52359 -0.059690 0.904526 0.891071
7.05654 7.76954 2.74858 -1.589491 -0.020452 1.323477
5.78905 5.27866 0.47970 0.105315 0.213610 -0.901389
8.58190 10.52636 12.70221 -0.137252 0.347240 -0.904389
8.89008 9.89916 8.69973 0.576069 -1.417892 0.450259
7.28398 7.60939 12.10658 -0.958768 -0.210338 -0.525055
9.36533 7.29878 7.98236 1.644350 -2.021768 -3.494414
6.47758 9.82198 11.01129 1.029195 1.792770 0.905645
7.31909 7.88991 9.38752 -1.638898 -0.174523 0.517625
6.03541 5.05992 6.96097 0.096792 0.296857 0.298788
8.36174 10.12135 6.11888 2.221001 -0.418379 0.893535
4.92227 2.63537 4.12717 1.159942 -1.807287 3.670354
5.01236 2.91608 10.79892 0.343011 2.771456 0.811184
4.41704 7.33049 3.96894 -0.671399 2.986571 2.469077
4.77858 7.71907 10.68924 -3.482343 -1.579683 1.389055
9.99704 2.65412 4.27001 -0.303681 2.216935 -0.651258
10.18653 2.71570 10.66804 0.317214 -0.085087 -0.413480
9.62861 7.56388 3.87969 1.118317 -1.358359 -0.329038
9.84195 7.86021 10.59357 -0.415535 0.207047 0.066638
9.68602 1.75106 4.71720 -0.059187 -1.396399 0.455214
4.52670 3.37981 4.94726 0.304272 -1.524056 -0.994118
10.24760 1.64701 10.37545 0.237689 0.208878 0.682993
4.47012 3.32021 11.69408 0.471900 -0.392734 -0.498392
9.66633 6.41934 3.97576 -0.133935 1.312817 0.098372
4.10521 7.56260 5.10704 0.095361 -0.257838 -2.585850
9.63486 6.75210 10.56812 0.815117 0.581884 0.157573
4.34407 8.37265 11.55016 0.326505 -1.107571 -1.165443
4.69038 1.38156 4.47704 0.816376 3.780036 -0.909976
9.61538 3.46726 4.98043 0.001544 -0.785003 -0.823400
5.15956 1.88925 10.87001 0.033376 -2.320392 0.351824
9.82831 2.80488 11.69915 -0.840594 -0.042023 -0.187082
4.67196 6.34453 3.97149 0.118769 -3.489504 -0.093918
9.13938 8.02374 4.70948 -0.728312 0.105215 1.105502
4.64049 6.61788 10.93566 0.158564 1.065505 -0.048241
9.38075 8.20809 11.55981 0.333108 0.067362 -0.816858
-----------------------------------------------------------------------------------
total drift: -0.031436 -0.007423 0.003153
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.1877123157 eV
energy without entropy= -811.2727851508 energy(sigma->0) = -811.21606993
d Force =-0.9932878E+00[-0.146E+02, 0.126E+02] d Energy =-0.7730798E+00-0.220E+00
d Force =-0.3386445E+02[-0.434E+02,-0.243E+02] d Ewald =-0.2189882E+02-0.120E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 223560 0
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 324 -------------------------------------------
RANDOM_SEED = 599167370 224250 0
--------------------------------------- Ionic step 325 -------------------------------------------
RANDOM_SEED = 599167370 224940 0
--------------------------------------- Ionic step 326 -------------------------------------------
RANDOM_SEED = 599167370 225630 0
--------------------------------------- Ionic step 327 -------------------------------------------
RANDOM_SEED = 599167370 226320 0
--------------------------------------- Ionic step 328 -------------------------------------------
RANDOM_SEED = 599167370 227010 0
--------------------------------------- Ionic step 329 -------------------------------------------
RANDOM_SEED = 599167370 227700 0
--------------------------------------- Ionic step 330 -------------------------------------------
RANDOM_SEED = 599167370 228390 0
--------------------------------------- Ionic step 331 -------------------------------------------
RANDOM_SEED = 599167370 229080 0
--------------------------------------- Ionic step 332 -------------------------------------------
RANDOM_SEED = 599167370 229770 0
--------------------------------------- Ionic step 333 -------------------------------------------
--------------------------------------------
Iteration 333( 1) number of electron 512.0000083 magnetization
--------------------------------------------
Iteration 333( 2) number of electron 512.0000083 magnetization
--------------------------------------------
Iteration 333( 3) number of electron 512.0000083 magnetization
--------------------------------------------
Iteration 333( 4) number of electron 512.0000131 magnetization
--------------------------------------------
Iteration 333( 5) number of electron 512.0000130 magnetization
--------------------------------------------
Iteration 333( 6) number of electron 512.0000129 magnetization
--------------------------------------------
Iteration 333( 7) number of electron 512.0000129 magnetization
--------------------------------------------
Iteration 333( 8) number of electron 512.0000129 magnetization
--------------------------------------------
Iteration 333( 9) number of electron 512.0000129 magnetization
--------------------------------------------
Iteration 333( 10) number of electron 512.0000129 magnetization
--------------------------------------------
Iteration 333( 11) number of electron 512.0000129 magnetization
--------------------------------------------
Iteration 333( 12) number of electron 512.0000129 magnetization
--------------------------------------------
Iteration 333( 13) number of electron 512.0000129 magnetization
--------------------------------------------
Iteration 333( 14) number of electron 512.0000129 magnetization
--------------------------------------------
Iteration 333( 15) number of electron 512.0000129 magnetization
--------------------------------------------
Iteration 333( 16) number of electron 512.0000129 magnetization
--------------------------------------------
Iteration 333( 17) number of electron 512.0000129 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -11.4670933 -21.8938032 -20.9439484 -4.0687378 8.3606476 -6.8061370
in kB -13.7594462 -26.2705290 -25.1307915 -4.8821072 10.0320000 -8.1667318
external PRESSURE = -21.7202555 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.00 kB
total pressure = -14.72 kB
Total+kin. -8.271 -17.626 -18.255 -6.041 11.202 -8.318
energy-cutoff : 400.00
volume of cell : 1335.25
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.78420 0.53195 1.00377 -2.345833 -1.765728 1.452129
2.28811 0.50377 6.28603 -0.230876 0.894461 1.407859
3.94798 2.85532 2.60297 0.285253 0.399689 1.415435
1.57716 2.85619 4.53443 1.670770 -0.696460 -1.385327
4.83520 0.77192 7.84746 0.685157 -0.651410 -1.465898
2.55304 0.79685 12.80878 1.095538 1.309931 -3.028769
3.91383 3.23820 9.31011 2.062243 -1.596803 -1.064296
1.62061 3.16774 11.02367 0.449749 -3.596290 0.478782
4.15950 5.34989 0.91613 -0.542407 1.263763 1.602501
2.08841 5.48045 5.75233 0.744981 2.444871 1.099972
3.54934 7.83459 2.51818 -0.117824 1.012347 -1.797310
1.16162 7.84157 4.13938 -0.841302 1.500765 -0.106924
4.60433 5.51164 7.41825 0.282893 0.224610 -0.480150
1.95558 5.74952 12.56901 4.168353 -1.364612 -0.583066
3.94858 8.08213 9.08607 -0.908427 -2.124069 0.120662
1.44859 8.05327 10.67120 0.457790 1.752727 0.080150
9.85259 0.47924 0.77131 -2.371881 1.576650 1.627137
7.34970 0.78231 6.12453 0.973928 -1.906120 -0.427935
9.08912 2.89231 2.63749 0.867702 1.228731 -1.364924
6.73850 2.94911 4.16725 -0.059065 2.246061 1.064313
9.84413 0.97044 7.67515 -1.933318 -1.888910 0.692556
7.50808 1.11052 12.62506 2.388694 0.139321 -1.614751
9.16462 3.40886 9.25341 0.832322 -1.272841 0.504030
6.73107 3.57458 10.87612 -0.692822 -0.942076 1.992037
9.44515 5.40365 0.91717 -0.640561 -0.122547 -0.497785
7.16507 5.49961 5.81158 0.561289 -3.791565 0.614301
8.67529 7.94499 2.39331 -0.995049 -1.219895 0.694446
6.23109 7.80221 4.15489 -2.381772 0.985893 2.533070
9.77843 5.73848 7.53884 -1.488113 1.585044 -1.284585
7.14724 6.02801 12.71865 1.553315 0.800637 0.329180
8.82378 8.24281 9.12652 0.554361 -1.168065 -2.685439
6.50491 8.22708 10.82357 -1.693492 -0.750182 -0.332068
4.01392 4.49034 2.35867 -0.037815 0.004531 -1.532205
2.26651 2.12813 5.85513 -0.206710 -0.602133 0.399321
4.39455 2.05462 1.22403 -0.650065 2.225623 1.585489
1.69196 4.49033 4.61509 -0.552840 -1.751373 -1.691812
2.51490 2.33026 3.23014 -0.733964 0.761595 -0.310410
0.71100 9.54333 0.11947 -0.819409 0.206621 1.009176
3.19384 4.75712 -0.20226 -2.171806 0.027390 -1.909085
4.08988 4.72473 8.72590 -0.153179 0.443885 0.787930
2.54599 2.35396 12.18853 -1.245333 -0.019115 0.797590
4.43922 2.32766 7.95783 -0.636671 0.180307 1.283587
1.57552 4.72704 11.31238 0.300836 1.832149 1.410943
2.39516 2.77824 9.61200 -0.383704 0.890279 0.108505
0.72002 10.04884 7.22742 3.101342 0.521905 -2.355473
3.60990 5.12018 6.18036 -0.194045 0.234770 -0.008799
4.07764 9.36060 1.96097 -0.310818 -0.414549 0.683274
1.99231 7.05683 5.23559 0.720358 -1.747968 1.654693
3.83974 6.96483 1.16872 -0.113570 -1.522778 -0.145815
1.29607 9.48845 4.56031 -0.262888 -1.540141 -0.119714
1.88332 7.67353 2.71187 1.388250 0.625361 -0.784790
0.79762 5.14909 0.46712 -2.037350 -0.398189 0.925571
3.59417 10.31210 12.92425 -0.334522 -0.870403 -0.748513
4.34819 9.64205 8.81419 -0.694185 -0.594737 0.661901
2.15308 7.17175 11.87436 -0.450573 0.478878 0.274374
4.37910 7.09921 7.74909 0.115227 0.994435 1.189496
1.70512 9.67416 11.06142 0.004520 -1.282206 0.309526
2.25054 7.86409 9.25315 1.000491 0.073904 -0.056290
1.02359 5.39074 6.93393 -0.198997 -0.655641 1.287839
3.34669 9.70829 6.33976 -0.611108 1.553313 0.518879
9.45310 4.48109 2.22653 -0.333315 -0.337548 0.328480
7.59019 2.23745 5.36895 -1.068026 -1.524985 0.923960
9.63075 2.08489 1.30187 0.399972 -1.577394 -0.334033
7.06477 4.58653 4.41863 -0.517586 -0.480941 0.882164
7.43208 2.73430 2.73914 1.716454 -0.835355 -1.092535
6.24329 0.50217 0.46837 1.699397 -0.776105 0.580610
8.31237 4.90879 -0.16674 -0.969424 0.410351 -0.582324
9.70286 4.91506 8.92701 0.404408 -0.136912 0.055187
7.49670 2.60192 12.02525 -0.577043 1.095091 -0.704197
9.32765 2.49229 7.87999 0.523492 0.343746 0.456102
6.74949 5.07466 11.47776 0.216604 0.892966 -0.034307
7.54834 3.51538 9.50478 0.562766 -0.136001 -0.542653
6.45056 0.68127 7.48647 -0.470477 0.832756 -0.765622
8.62268 5.23689 6.47668 0.493961 -0.386025 -0.221783
8.91405 9.38818 1.74687 0.307588 1.211679 -0.814418
6.77084 6.92993 5.41594 0.302735 2.643008 -0.322197
9.02938 6.94396 1.14741 -0.008188 0.393898 0.805218
6.18593 9.33703 4.77123 0.762311 1.055006 -0.252501
7.06826 7.68460 2.85778 2.769347 0.273874 -3.053369
5.69497 5.40735 0.46550 1.417558 -0.516861 -0.568127
9.14932 0.81215 12.92621 -0.642244 -0.311889 0.855385
8.97778 9.78070 8.59332 -0.021204 0.047980 1.049833
7.30852 7.65533 12.17199 -0.457551 -2.052765 0.075920
9.32382 7.29530 7.73817 -0.076235 1.086148 2.497006
6.52252 9.86025 11.03506 0.183223 -0.292019 0.246956
7.20662 7.88886 9.32066 0.322099 0.333496 1.728884
6.09683 4.98841 6.95875 -0.858626 0.522415 0.413106
8.45212 10.03532 6.09584 -1.039219 0.764120 -0.589067
5.02133 2.47889 4.11254 -2.256056 -2.110386 0.584530
5.00545 2.98592 10.81662 -1.325395 0.940179 -0.045218
4.51880 7.20445 3.90845 -1.077262 2.267686 2.571459
4.68704 7.48195 10.74179 0.838120 1.872079 -0.038495
10.06163 2.65388 4.19897 -1.477709 -0.113965 -0.380142
10.17507 2.70396 10.76457 -2.032629 -0.026882 -0.832321
9.62398 7.55674 3.93566 0.094599 -1.305439 -1.009848
9.88000 7.80707 10.61279 -0.315497 1.646321 0.050839
10.02776 1.57130 4.33009 -0.062506 -0.310567 0.534353
4.42385 2.71175 5.07061 0.862615 0.258457 -1.248121
10.17968 1.56551 10.82034 0.149090 1.338291 -0.441563
4.32556 3.40063 11.64749 1.344600 -0.222874 -0.685003
9.52632 6.40646 4.02908 0.395735 1.485562 -0.078077
3.97308 7.42017 4.95339 1.228659 0.207987 -2.129500
10.06661 6.77127 10.75450 -0.351561 -1.622976 -0.494852
3.99422 7.81346 11.63302 1.702838 -0.595910 -1.596898
4.81685 1.31883 4.08557 0.971415 1.538184 0.054340
9.46581 3.16831 4.98908 0.347966 -0.424178 -0.164206
5.13292 1.94771 11.09903 -0.430629 -0.749565 -0.243080
9.48262 2.99933 11.58365 0.584535 0.056337 -0.023818
4.39457 6.15823 3.91761 0.286573 -1.711056 -0.415919
9.17360 7.98992 4.80312 -0.741330 0.394527 0.851234
4.79804 6.38798 10.67855 -0.221746 0.135814 0.186754
9.46501 8.08357 11.62035 0.196304 0.353384 -0.835257
-----------------------------------------------------------------------------------
total drift: -0.023428 0.006386 0.007383
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.5080674839 eV
energy without entropy= -811.5649160849 energy(sigma->0) = -811.52701702
d Force = 0.5961375E+00[-0.146E+02, 0.158E+02] d Energy = 0.3203552E+00 0.276E+00
d Force = 0.1550868E+03[ 0.152E+03, 0.158E+03] d Ewald = 0.1648364E+03-0.975E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 230460 0
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 334 -------------------------------------------
RANDOM_SEED = 599167370 231150 0
--------------------------------------- Ionic step 335 -------------------------------------------
RANDOM_SEED = 599167370 231840 0
--------------------------------------- Ionic step 336 -------------------------------------------
RANDOM_SEED = 599167370 232530 0
--------------------------------------- Ionic step 337 -------------------------------------------
RANDOM_SEED = 599167370 233220 0
--------------------------------------- Ionic step 338 -------------------------------------------
RANDOM_SEED = 599167370 233910 0
--------------------------------------- Ionic step 339 -------------------------------------------
RANDOM_SEED = 599167370 234600 0
--------------------------------------- Ionic step 340 -------------------------------------------
RANDOM_SEED = 599167370 235290 0
--------------------------------------- Ionic step 341 -------------------------------------------
RANDOM_SEED = 599167370 235980 0
--------------------------------------- Ionic step 342 -------------------------------------------
RANDOM_SEED = 599167370 236670 0
--------------------------------------- Ionic step 343 -------------------------------------------
--------------------------------------------
Iteration 343( 1) number of electron 512.0000129 magnetization
--------------------------------------------
Iteration 343( 2) number of electron 512.0000129 magnetization
--------------------------------------------
Iteration 343( 3) number of electron 512.0000129 magnetization
--------------------------------------------
Iteration 343( 4) number of electron 512.0000048 magnetization
--------------------------------------------
Iteration 343( 5) number of electron 512.0000047 magnetization
--------------------------------------------
Iteration 343( 6) number of electron 512.0000045 magnetization
--------------------------------------------
Iteration 343( 7) number of electron 512.0000046 magnetization
--------------------------------------------
Iteration 343( 8) number of electron 512.0000046 magnetization
--------------------------------------------
Iteration 343( 9) number of electron 512.0000046 magnetization
--------------------------------------------
Iteration 343( 10) number of electron 512.0000047 magnetization
--------------------------------------------
Iteration 343( 11) number of electron 512.0000046 magnetization
--------------------------------------------
Iteration 343( 12) number of electron 512.0000046 magnetization
--------------------------------------------
Iteration 343( 13) number of electron 512.0000046 magnetization
--------------------------------------------
Iteration 343( 14) number of electron 512.0000046 magnetization
--------------------------------------------
Iteration 343( 15) number of electron 512.0000046 magnetization
--------------------------------------------
Iteration 343( 16) number of electron 512.0000046 magnetization
--------------------------------------------
Iteration 343( 17) number of electron 512.0000046 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -4.6135182 -5.6389658 -32.8996448 -11.5678346 -4.5921941 8.8716033
in kB -5.5471432 -6.7801077 -39.5574550 -13.9087854 -5.5215037 10.6669251
external PRESSURE = -17.2949019 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.99 kB
total pressure = -10.31 kB
Total+kin. 1.025 0.272 -32.216 -15.210 -4.769 10.077
energy-cutoff : 400.00
volume of cell : 1332.52
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.79234 0.49319 1.05413 -0.935623 0.737320 -0.652211
2.27493 0.58939 6.27027 0.098387 -1.804313 -0.857327
3.98966 2.79579 2.66947 -2.098211 2.436430 -1.855954
1.62098 2.79156 4.47978 -1.491759 -0.383172 -0.413326
4.87312 0.73001 7.81540 -0.493923 0.429539 -0.733545
2.63134 0.81515 12.82543 -3.789252 -1.759106 -0.311416
3.92748 3.21765 9.29927 -0.634658 -0.887216 -1.473170
1.74660 3.11612 11.07019 -2.594282 -0.431756 -0.419926
4.14615 5.37874 1.00694 0.738475 -1.132284 -2.021820
2.08542 5.47846 5.78122 -1.200555 -0.356240 0.463817
3.53710 7.81159 2.47167 0.875739 -0.486841 -0.904309
1.15337 7.78978 4.13388 0.395268 0.796102 -1.248769
4.63772 5.44286 7.51655 -0.126183 2.432794 0.813581
2.05770 5.66246 12.56588 -0.725046 1.336270 0.018571
3.91119 7.99220 9.07086 1.118064 0.888451 -1.202311
1.46071 8.04814 10.65008 -0.273801 0.099009 -0.337648
9.76359 0.55244 0.75900 -0.648908 -2.462855 0.893978
7.38794 0.76541 6.12282 -1.770395 -0.598064 -1.205598
9.12715 2.95480 2.48999 -0.330444 -1.862348 1.045010
6.68699 2.91895 4.12271 1.934485 0.198911 -0.216043
9.81341 0.90372 7.66826 1.116426 -1.312563 0.243400
7.56463 1.12658 12.56918 -0.676007 0.293679 1.819672
9.17654 3.36516 9.29269 1.141726 -0.944546 -1.909629
6.74052 3.48482 10.88816 -0.726172 1.919916 -1.818986
9.41798 5.39477 0.88871 -1.529436 0.682933 0.889549
7.08605 5.35636 5.79185 1.908127 2.488304 -1.370510
8.74361 7.97489 2.37718 -0.205108 -0.406486 0.546739
6.26894 7.84494 4.15328 0.093021 0.503418 -0.828833
9.64928 5.70089 7.48847 -0.130603 -0.051054 -0.510146
7.18669 6.02714 12.67269 -0.467876 -1.258765 0.697830
8.81873 8.19067 9.08066 -0.609499 -0.224989 -0.299255
6.45260 8.16319 10.88718 0.290017 0.707559 -2.416629
3.89089 4.48763 2.30700 0.398154 -1.997189 1.298098
2.31010 2.14174 5.86834 -0.567454 1.373702 -1.472473
4.45795 2.18288 1.21863 -0.165050 -2.554191 0.524232
1.65554 4.43911 4.53394 0.811225 0.421894 1.452737
2.50018 2.29699 3.20267 0.612385 0.254195 -1.242267
0.63958 9.64898 0.19569 1.553813 0.334214 -1.086186
3.15355 4.80431 -0.17777 0.367894 -0.464185 -0.244224
4.03036 4.77869 8.89779 1.042637 0.941886 -1.283160
2.47735 2.31329 12.32446 -0.255235 2.012598 -0.691114
4.39091 2.29911 7.98330 -0.013200 0.275111 1.308629
1.65820 4.73405 11.27812 0.763802 -0.461483 1.372453
2.33049 2.87441 9.57380 1.475896 -0.256197 0.010201
1.26413 0.45385 7.50448 -1.859314 -0.281232 0.744381
3.61195 5.17616 6.32815 -1.627670 -0.698108 -1.603372
4.01443 9.30865 1.99263 0.184217 1.376106 -0.301410
2.04176 6.99574 5.18590 0.898673 -1.682320 1.619445
3.84660 6.91844 1.12497 -0.418922 1.482160 0.652683
1.24843 9.33607 4.61107 0.727290 1.799056 1.001066
1.94919 7.59134 2.63625 -1.606086 0.758291 1.658812
0.63535 5.14003 0.41387 3.911201 -0.794257 -2.656749
3.61502 10.16748 12.84905 3.022047 0.360207 1.932597
4.40772 9.60889 8.80130 -1.365655 -1.423310 0.400340
2.12010 7.10250 11.78263 0.394143 -0.205041 1.296537
4.47707 7.13462 7.74317 0.204168 -1.315203 0.656709
1.74162 9.61390 11.14713 -0.149364 -0.792831 -0.647251
2.27828 7.80623 9.18103 -0.356708 0.529938 1.090848
0.94319 5.34841 6.99322 1.451077 0.036349 -1.101351
3.32253 9.86576 6.27403 0.871233 0.016225 0.796698
9.49391 4.52679 2.27768 -0.542953 -0.082392 -0.755317
7.53754 2.22385 5.39479 -1.501675 -0.286843 -0.712706
9.53844 2.04483 1.15554 -0.196846 3.372332 0.859656
6.99894 4.51672 4.37912 -1.066890 0.770664 0.819248
7.45539 2.69493 2.63662 0.502848 0.102562 1.083443
6.33634 0.47836 0.58100 -0.079426 -0.382936 -1.053552
8.35001 4.93166 -0.23925 -1.622807 -0.037702 -0.125554
9.79599 4.81296 8.89127 -0.636919 1.309090 -1.232293
7.52827 2.63514 11.99248 -0.186131 -0.420377 0.618275
9.36769 2.43082 7.82302 0.093813 1.292621 2.246173
6.75073 5.08146 11.39233 0.379613 -0.436474 0.229277
7.56588 3.47597 9.40207 -1.319564 -0.297656 1.939800
6.44934 0.77286 7.44049 -0.091460 0.380446 -0.133823
8.61514 5.05351 6.30737 0.665015 1.086338 1.341870
8.85065 9.45019 1.73892 0.674933 0.546289 -0.413121
6.87828 7.08275 5.47162 0.651008 -3.293116 0.281696
9.14911 6.94194 1.20245 -0.400851 0.454519 0.177099
6.09159 9.38426 4.78751 1.120258 0.248039 -0.927751
7.17683 7.72164 2.71821 -1.731408 0.258018 1.914333
5.68534 5.38384 0.44742 1.271262 -0.661869 -0.665407
8.56441 10.43483 12.57688 2.444773 -0.037966 0.856177
9.03450 9.73801 8.62774 0.171825 0.821062 -0.374568
7.30074 7.56761 12.13422 -0.128460 -0.831926 0.843067
9.27444 7.28494 7.79998 -0.025915 -1.474479 -0.520894
6.74776 9.80537 11.05603 -2.110194 -1.452261 -1.080040
7.22662 7.89337 9.43589 0.625601 -0.098052 0.218562
6.14317 4.94598 7.00767 -2.323053 0.132836 1.317594
8.40054 10.04254 6.06533 1.541124 -0.711197 0.298327
4.95549 2.38622 4.06310 1.103781 2.907728 1.501085
4.92047 3.03310 10.76494 1.547560 2.750621 2.610693
4.56901 7.20859 3.85751 -0.207841 0.822611 1.926002
4.78737 7.38217 10.56370 -0.594969 4.513089 2.280972
10.03995 2.42594 4.07178 0.823005 4.055549 -0.073599
10.14539 2.85495 10.76712 0.799945 -0.768783 1.662929
9.65584 7.50316 3.95464 -0.605201 -1.292679 -1.481463
9.86020 7.78200 10.51038 -0.003597 2.612232 0.620259
10.16492 1.43602 4.31603 -0.272135 -2.781695 0.181726
4.31265 2.70200 4.91762 0.746746 0.007090 -0.067487
10.27900 1.75089 10.91251 -0.636152 0.448739 -0.313419
4.63313 3.68267 11.74935 -0.001658 -1.170765 -2.220749
9.73226 6.37414 3.77224 -0.105516 1.011514 0.260327
4.17843 7.55050 4.88477 0.079776 -0.033659 -1.272862
9.78888 6.72655 10.67317 0.073222 -0.872763 0.354587
4.14042 7.63306 11.48693 0.779183 -0.999886 -1.217455
4.99183 1.36861 4.09944 0.009226 -3.373314 0.163949
9.56505 2.92775 4.95950 -0.055649 -0.346762 -0.664988
4.83224 2.05540 11.08922 -0.128877 -2.537591 0.798955
9.70012 3.22232 11.74614 0.132102 -0.282529 -1.062991
4.47735 6.12423 3.99826 0.200443 -0.090810 -0.499626
9.01971 7.62165 4.84084 0.362256 0.363437 0.047788
4.86557 6.40571 10.25866 0.367564 -2.901616 0.267201
9.35339 8.37782 11.35895 0.854245 -0.955179 -0.739887
-----------------------------------------------------------------------------------
total drift: 0.002165 -0.011430 0.023212
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.2848976682 eV
energy without entropy= -811.3252189554 energy(sigma->0) = -811.29833810
d Force =-0.2570714E+00[-0.139E+02, 0.134E+02] d Energy =-0.2231698E+00-0.339E-01
d Force = 0.2677366E+02[-0.686E+01, 0.604E+02] d Ewald = 0.3993889E+02-0.132E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 237360 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 344 -------------------------------------------
RANDOM_SEED = 599167370 238050 0
--------------------------------------- Ionic step 345 -------------------------------------------
RANDOM_SEED = 599167370 238740 0
--------------------------------------- Ionic step 346 -------------------------------------------
RANDOM_SEED = 599167370 239430 0
--------------------------------------- Ionic step 347 -------------------------------------------
RANDOM_SEED = 599167370 240120 0
--------------------------------------- Ionic step 348 -------------------------------------------
RANDOM_SEED = 599167370 240810 0
--------------------------------------- Ionic step 349 -------------------------------------------
RANDOM_SEED = 599167370 241500 0
--------------------------------------- Ionic step 350 -------------------------------------------
RANDOM_SEED = 599167370 242190 0
--------------------------------------- Ionic step 351 -------------------------------------------
RANDOM_SEED = 599167370 242880 0
--------------------------------------- Ionic step 352 -------------------------------------------
RANDOM_SEED = 599167370 243570 0
--------------------------------------- Ionic step 353 -------------------------------------------
--------------------------------------------
Iteration 353( 1) number of electron 512.0000046 magnetization
--------------------------------------------
Iteration 353( 2) number of electron 512.0000046 magnetization
--------------------------------------------
Iteration 353( 3) number of electron 512.0000046 magnetization
--------------------------------------------
Iteration 353( 4) number of electron 512.0000129 magnetization
--------------------------------------------
Iteration 353( 5) number of electron 512.0000130 magnetization
--------------------------------------------
Iteration 353( 6) number of electron 512.0000133 magnetization
--------------------------------------------
Iteration 353( 7) number of electron 512.0000132 magnetization
--------------------------------------------
Iteration 353( 8) number of electron 512.0000131 magnetization
--------------------------------------------
Iteration 353( 9) number of electron 512.0000131 magnetization
--------------------------------------------
Iteration 353( 10) number of electron 512.0000131 magnetization
--------------------------------------------
Iteration 353( 11) number of electron 512.0000131 magnetization
--------------------------------------------
Iteration 353( 12) number of electron 512.0000131 magnetization
--------------------------------------------
Iteration 353( 13) number of electron 512.0000131 magnetization
--------------------------------------------
Iteration 353( 14) number of electron 512.0000131 magnetization
--------------------------------------------
Iteration 353( 15) number of electron 512.0000131 magnetization
--------------------------------------------
Iteration 353( 16) number of electron 512.0000131 magnetization
--------------------------------------------
Iteration 353( 17) number of electron 512.0000131 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 9.4121681 1.8669520 13.0321151 -4.8794678 12.5350974 -7.1564791
in kB 11.3570398 2.2527273 15.7249899 -5.8877305 15.1252716 -8.6352493
external PRESSURE = 9.7782523 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.83 kB
total pressure = 17.61 kB
Total+kin. 19.851 10.484 22.494 -6.294 15.023 -8.587
energy-cutoff : 400.00
volume of cell : 1327.81
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.77122 0.48149 1.06849 -0.166657 -0.714558 -1.981736
2.29740 0.59524 6.23917 -0.334506 0.377252 0.215405
3.97078 2.75163 2.65630 0.607011 -0.356879 0.480694
1.61078 2.72444 4.43360 0.392195 0.565019 -1.674693
4.83500 0.70710 7.86173 0.468108 1.594018 -1.735566
2.49193 0.76186 12.72353 2.714466 -0.013327 0.654434
3.93983 3.22621 9.27696 0.803140 -0.055644 1.026239
1.68956 3.07226 11.04595 -1.229975 -0.352365 0.614525
4.18009 5.20526 0.95387 -2.226530 -0.545168 -1.194531
2.09240 5.43663 5.84418 -1.957031 0.928650 -0.712435
3.59794 7.77852 2.34410 -0.694608 0.299115 1.488437
1.17887 7.79940 4.06586 0.584569 -1.591623 0.217672
4.60570 5.53463 7.57077 -0.041423 -0.552160 -1.632702
2.05579 5.66822 12.54888 0.269980 0.224266 -0.795073
3.95386 8.00169 9.04169 0.793550 0.158424 0.029102
1.50973 8.02438 10.52964 1.019699 -0.948815 2.827895
9.73813 0.57114 0.87492 1.200168 0.165456 -1.127167
7.39258 0.71587 6.08748 -0.005049 0.056614 -0.944760
9.20761 2.90831 2.53382 -0.729086 0.819142 0.239171
6.75859 2.85648 4.05816 0.067736 1.533671 0.655991
9.89191 0.78648 7.69500 -2.238725 0.830162 0.393333
7.64482 1.07805 12.58408 -0.827793 -0.060514 0.714660
9.27937 3.27069 9.23178 -1.801755 3.238673 0.615433
6.74337 3.45428 10.85541 -0.518150 -1.226133 1.690044
9.35136 5.37590 0.80498 1.718038 -0.144518 1.410059
7.11869 5.34195 5.79128 0.017073 0.346675 0.250126
8.60707 7.88884 2.40634 0.687087 1.211202 -1.696211
6.23888 7.93931 4.20317 -1.605404 -1.986062 1.294334
9.60684 5.63331 7.39095 2.395250 1.138436 1.405846
7.13475 5.85272 12.68929 1.220631 2.980604 0.557506
8.78845 8.10078 9.03422 1.596265 0.541690 1.684348
6.44910 8.10254 10.84243 2.837117 0.756108 1.576013
3.92739 4.32059 2.30499 0.396879 1.720188 -0.651356
2.40991 2.20376 5.72598 -0.118166 -3.021712 1.767267
4.49654 2.08066 1.20290 -0.479426 0.262197 2.040399
1.75144 4.33608 4.68136 -0.759991 -0.001819 -0.473254
2.48387 2.25399 3.08723 -0.816546 0.205104 0.141757
1.16495 0.11006 0.58496 -2.742977 -0.841985 1.609167
3.11122 4.62852 -0.23446 2.938753 0.466349 2.146265
4.04451 4.82288 8.92111 0.183012 0.027464 -0.554535
2.33592 2.33607 12.34110 0.763829 -0.545171 -0.276504
4.44046 2.26981 8.09843 0.154337 -0.433502 -0.945896
1.86256 4.62293 11.35254 -0.712913 0.663586 -0.875582
2.42672 2.76879 9.65454 0.020659 -0.255549 -1.012622
1.22608 0.43468 7.49867 2.141996 0.123454 -0.828196
3.58753 5.12103 6.29942 1.544939 0.139428 1.446245
3.92501 9.34266 2.01461 0.861843 0.602310 -0.088657
2.07839 6.94601 5.15721 -0.596304 -1.127855 0.732778
3.87279 6.78283 1.10945 -0.298735 0.238970 -0.028127
1.25130 9.27388 4.71926 0.001473 1.474171 -0.083883
1.96925 7.66186 2.66564 0.599837 0.477918 -0.708479
0.59293 5.06412 0.26671 -0.033955 -0.436604 0.473621
3.24909 9.54945 -0.42027 -1.764400 0.728761 -1.447354
4.29756 9.59760 8.82485 -0.224736 -0.880999 0.669402
2.14530 7.13130 11.91340 -0.291785 1.914561 -2.070314
4.45390 7.15823 7.76397 0.670962 -0.906040 -0.945558
1.76334 9.57446 10.98895 0.210831 0.656510 0.498588
2.35150 7.82014 9.16781 -0.417076 -0.364693 -0.149632
0.93181 5.44389 7.00401 1.772892 -0.072126 -1.159896
3.31215 9.86980 6.32318 0.261836 -0.217852 0.363159
9.50502 4.49671 2.21239 -0.744555 -0.012290 -0.288988
7.31321 2.20377 5.42315 1.971298 -0.693830 1.110462
9.44883 2.19448 1.11322 1.167416 -1.983803 -0.873450
6.92406 4.51829 4.35462 -0.258497 -0.107198 1.077398
7.56848 2.54753 2.69724 0.654391 0.376997 0.331417
6.28975 0.36973 0.47355 -0.363724 -0.480807 0.793199
8.31171 4.90384 -0.28345 -0.666134 -0.840594 0.475505
9.84441 4.79693 8.74791 -1.400403 -1.547207 1.071007
7.47228 2.65708 12.14201 0.266312 -1.683391 -0.734325
9.47421 2.42225 7.86630 0.363493 -2.304551 0.200789
6.85718 4.91219 11.51428 -1.494090 -0.254548 -2.628556
7.54332 3.48376 9.48862 2.837155 -0.930184 -1.492995
6.36724 0.73253 7.29951 -0.487478 -0.341383 1.668107
8.74030 5.02760 6.22045 -3.189807 -0.136435 -1.152486
8.78795 9.43914 1.77232 0.415679 -0.729176 1.169956
6.94129 6.98174 5.45793 -0.368900 -0.374174 -0.463818
9.15451 6.90550 1.20960 -1.329123 1.143720 0.238669
6.07433 9.50835 4.59722 1.780211 -0.426858 0.355693
7.06125 7.73992 2.84690 0.635727 -0.043304 -1.162824
5.67999 5.26502 0.43759 0.784922 -1.069122 0.592763
8.66421 10.26522 12.63962 0.195742 1.150952 -0.062859
9.06659 9.66357 8.66495 -0.110263 1.338936 -1.198639
7.28701 7.43099 12.17798 -1.506064 -0.624404 -1.069939
9.23332 7.16876 7.81332 -0.371344 -0.519965 -0.920388
6.79555 9.66797 11.09669 -0.911597 0.941334 -0.797680
7.27565 7.80062 9.45840 -0.674035 -0.585482 -0.322110
6.11944 4.90576 7.16531 0.118316 1.566995 -1.779965
8.48054 9.90668 6.06814 -1.576884 0.739924 -0.333305
5.06217 2.39751 4.18731 -1.884394 0.331421 -2.713066
4.97391 2.97586 10.76248 0.049655 2.042462 -0.274043
4.57232 7.27262 3.83064 -0.517522 -1.673791 0.488453
4.82585 7.50883 10.53901 0.220186 0.123092 -0.655900
10.12010 2.28144 4.04475 -0.733273 1.932535 -0.470502
10.09251 2.86939 10.84522 0.115578 0.030242 -0.291382
9.67389 7.37146 3.73138 0.867990 0.232104 1.085816
9.97660 7.95489 10.47481 -1.219070 0.543888 -2.084080
9.97699 1.22114 3.86610 0.321793 -0.489191 0.623299
4.72647 2.74948 5.14058 -0.599646 0.971489 0.543099
10.02139 1.75805 10.83566 -0.034986 0.328406 0.756579
4.57242 3.81476 11.39691 -0.026906 -0.831205 0.211833
9.59571 6.29083 3.50338 0.720107 0.028978 0.364079
3.91223 7.15459 4.74161 0.709476 0.836155 -0.794392
9.80591 7.00938 10.83671 -0.081078 -2.942476 0.870001
4.10058 7.66364 11.25181 -1.587131 1.228580 2.451245
4.78606 1.36977 4.24781 0.551749 -1.473976 0.047849
9.51121 2.70469 4.88080 0.154715 -0.616398 -0.188605
4.67615 2.03152 11.14760 0.071860 -1.008626 0.773171
9.70618 3.41206 11.78823 -0.002002 -1.058267 -1.445999
4.65945 6.16266 3.60304 0.441250 0.721435 0.186706
9.34238 7.49029 4.75246 -0.770471 0.197718 0.533516
4.97121 6.49191 10.79461 0.079762 -1.910367 -0.688150
9.77481 8.53354 11.34520 -0.861903 1.093546 0.738741
-----------------------------------------------------------------------------------
total drift: 0.005968 0.020380 0.006103
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.7009863774 eV
energy without entropy= -810.7638185500 energy(sigma->0) = -810.72193043
d Force =-0.5493688E+00[-0.153E+02, 0.142E+02] d Energy =-0.5839113E+00 0.345E-01
d Force =-0.1301597E+03[-0.153E+03,-0.107E+03] d Ewald =-0.1102987E+03-0.199E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 244260 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 354 -------------------------------------------
RANDOM_SEED = 599167370 244950 0
--------------------------------------- Ionic step 355 -------------------------------------------
RANDOM_SEED = 599167370 245640 0
--------------------------------------- Ionic step 356 -------------------------------------------
RANDOM_SEED = 599167370 246330 0
--------------------------------------- Ionic step 357 -------------------------------------------
RANDOM_SEED = 599167370 247020 0
--------------------------------------- Ionic step 358 -------------------------------------------
RANDOM_SEED = 599167370 247710 0
--------------------------------------- Ionic step 359 -------------------------------------------
RANDOM_SEED = 599167370 248400 0
--------------------------------------- Ionic step 360 -------------------------------------------
RANDOM_SEED = 599167370 249090 0
--------------------------------------- Ionic step 361 -------------------------------------------
RANDOM_SEED = 599167370 249780 0
--------------------------------------- Ionic step 362 -------------------------------------------
RANDOM_SEED = 599167370 250470 0
--------------------------------------- Ionic step 363 -------------------------------------------
--------------------------------------------
Iteration 363( 1) number of electron 512.0000131 magnetization
--------------------------------------------
Iteration 363( 2) number of electron 512.0000131 magnetization
--------------------------------------------
Iteration 363( 3) number of electron 512.0000131 magnetization
--------------------------------------------
Iteration 363( 4) number of electron 511.9999950 magnetization
--------------------------------------------
Iteration 363( 5) number of electron 511.9999950 magnetization
--------------------------------------------
Iteration 363( 6) number of electron 511.9999950 magnetization
--------------------------------------------
Iteration 363( 7) number of electron 511.9999950 magnetization
--------------------------------------------
Iteration 363( 8) number of electron 511.9999950 magnetization
--------------------------------------------
Iteration 363( 9) number of electron 511.9999950 magnetization
--------------------------------------------
Iteration 363( 10) number of electron 511.9999950 magnetization
--------------------------------------------
Iteration 363( 11) number of electron 511.9999950 magnetization
--------------------------------------------
Iteration 363( 12) number of electron 511.9999950 magnetization
--------------------------------------------
Iteration 363( 13) number of electron 511.9999950 magnetization
--------------------------------------------
Iteration 363( 14) number of electron 511.9999950 magnetization
--------------------------------------------
Iteration 363( 15) number of electron 511.9999950 magnetization
--------------------------------------------
Iteration 363( 16) number of electron 511.9999950 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 20.1607843 6.3947563 20.4682000 2.6056458 6.8837328 2.7774477
in kB 24.3588461 7.7263305 24.7302747 3.1482171 8.3171262 3.3557930
external PRESSURE = 18.9384838 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.34 kB
total pressure = 26.28 kB
Total+kin. 30.839 16.179 31.810 2.587 7.394 4.407
energy-cutoff : 400.00
volume of cell : 1326.05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71894 0.42598 1.00338 -1.582890 0.700693 0.841358
2.29573 0.53910 6.26813 -0.160920 -0.886064 1.984269
4.05455 2.71741 2.64235 -2.363844 1.680937 0.292764
1.78583 2.66327 4.43758 -2.258753 0.803327 -0.782515
4.89418 0.82002 7.82678 -2.363240 -1.218195 1.178247
2.49362 0.66957 12.69427 -0.921788 1.551982 1.874419
4.06197 3.22545 9.36090 -0.939787 0.582052 -1.517537
1.72604 2.98896 10.99634 -0.944887 2.344950 1.462220
4.17174 5.10248 0.85324 2.098683 2.229292 2.877720
2.07575 5.44110 5.83542 0.707902 0.233367 -2.212582
3.64315 7.72580 2.37068 0.653923 0.714195 -1.093776
1.20595 7.80688 4.01500 0.850712 0.047216 1.385378
4.60405 5.60150 7.49996 2.776390 -2.377640 -0.304737
2.11178 5.63249 12.55214 0.423847 1.630004 -2.330995
3.98664 7.98284 9.02257 1.767781 0.398548 1.108850
1.57128 7.92190 10.58347 -1.971691 0.663242 -0.520356
9.77258 0.57466 0.85467 1.841839 0.046390 2.478896
7.40035 0.64469 6.05779 -0.689217 1.836640 1.353163
9.21923 2.88670 2.55039 1.769723 -1.537425 -0.626248
6.80518 2.86524 4.11673 -1.389408 -1.913976 0.312280
9.85848 0.75248 7.66187 1.357586 0.012276 0.251332
7.65740 1.08100 12.69667 -1.198308 -3.590553 2.130087
9.30331 3.36246 9.17434 -0.406135 -2.890967 2.766801
6.84621 3.39335 10.92570 -0.188457 -1.184037 -0.472820
9.38582 5.33625 0.84128 -0.006432 1.075897 -1.454809
7.06827 5.35997 5.73876 3.276207 -0.431861 1.204256
8.54549 7.87879 2.36486 0.761736 0.206513 0.729611
6.17139 7.89181 4.26723 0.457015 -1.541727 -0.376957
9.68643 5.61297 7.39519 -1.635499 1.012257 -0.206179
7.20023 5.79946 12.71801 -0.846962 -0.373443 -3.498286
8.88573 8.11886 9.00716 -0.498539 -0.468612 1.047607
6.62943 8.07483 10.92074 -1.464308 0.993713 -1.354891
3.94779 4.39619 2.33633 0.512719 -1.274802 -0.718302
2.40175 2.11140 5.87323 -0.277037 0.041556 -0.871137
4.51192 2.08938 1.26166 0.418617 -1.973642 -1.370414
1.74355 4.33501 4.65494 0.387033 -0.810165 0.141190
2.50170 2.18648 3.02784 0.765986 0.863669 0.425259
1.16024 0.19443 0.68583 -0.069199 -1.439020 -1.125707
3.54869 5.14919 13.08708 0.187504 -0.409569 -0.226379
4.09995 4.76573 8.78025 0.270443 0.167865 1.206647
2.42282 2.21083 12.22395 0.218203 0.337853 -0.009830
4.49531 2.38411 8.03943 0.650404 -1.076710 -0.223158
2.01462 4.63957 11.32794 -1.173708 -2.019613 -1.795598
2.52868 2.71481 9.64220 0.024841 0.066910 -1.009789
0.78587 10.02261 7.18091 0.436846 0.354617 -1.596555
3.60351 5.18005 6.35060 -1.490080 -0.247363 -1.490290
3.98131 9.33756 2.03778 0.195519 -0.579420 -0.597016
2.04187 6.92638 5.15359 0.048261 0.065772 -0.129979
3.86025 6.71407 1.08660 -0.037636 0.106287 0.064820
1.22289 9.35418 4.66175 0.388712 -0.632425 -0.747014
2.02798 7.71152 2.60419 -0.602013 0.104484 0.681165
0.61747 4.96386 0.23005 -1.158923 0.232185 1.756328
3.47834 10.13065 12.89848 1.606150 -0.387579 0.357348
4.24434 9.56914 8.81750 0.244158 1.395502 -1.048383
2.12070 7.18027 11.86838 1.084659 -2.639395 2.369854
4.63300 7.17239 7.69810 -0.519684 1.500665 1.310940
1.72557 9.49325 11.01620 -0.036691 0.115763 -0.467076
2.39504 7.69895 9.18148 -0.880315 -0.494975 0.144950
0.93395 5.45135 6.92532 0.631794 -0.515050 0.763431
3.31383 9.79483 6.41663 0.390040 0.462141 -0.406478
9.34407 4.42431 2.13466 0.380817 1.268685 1.141973
7.48564 2.13731 5.38907 0.414979 -1.270893 1.434131
9.50202 2.15091 1.07698 0.256495 0.392428 1.081045
6.88965 4.40790 4.47127 -0.297970 1.604721 -0.874207
7.71312 2.48709 2.83374 -2.462034 0.063640 0.016411
6.19894 0.25510 0.53170 2.127751 -0.221297 -0.416429
8.29450 4.77192 -0.23243 1.709799 -0.720044 0.729320
9.76142 4.80517 8.81517 0.706103 2.319138 -1.305114
7.47047 2.53734 12.28645 -0.553133 4.179140 -2.742784
9.52216 2.26758 8.03059 0.145081 0.645987 -1.426941
6.78428 4.92151 11.32769 0.615369 2.214756 1.943375
7.72705 3.30257 9.51734 -1.979465 -0.279219 1.153005
6.41281 0.69783 7.42935 2.473385 -0.281051 -1.943300
8.65749 4.93388 6.30131 -0.858640 1.161548 -0.083294
8.81405 9.44251 1.82252 0.312588 -0.848734 0.489452
6.91823 6.90955 5.37226 -0.031381 1.399812 -0.246476
8.95815 6.90609 1.10068 0.001527 -0.762816 0.077410
6.15779 9.44769 4.57649 0.367696 0.664118 0.958204
6.95810 7.72541 2.89077 3.383173 0.108070 -2.524875
5.79526 5.14066 0.48243 -2.235719 -1.023742 1.495258
8.67348 10.29342 12.71917 -0.992614 -0.437630 -1.890407
9.17064 9.67816 8.64801 -1.063492 -0.835255 0.609845
7.28872 7.30872 12.17222 0.345047 0.613669 0.344576
9.25642 7.16862 7.75206 0.095843 -0.740954 -0.540703
6.74984 9.70902 11.22997 -0.396330 -1.732911 -2.051642
7.31536 7.73569 9.45830 1.016589 0.631296 -0.087628
6.18517 5.04640 7.00009 -3.575851 0.320540 1.993457
8.43244 9.84204 6.10222 -0.765286 0.155871 -0.569717
4.99329 2.34695 4.10121 1.248038 1.097987 1.354682
5.04664 2.91557 10.78676 1.977926 -1.991016 2.767168
4.66747 7.15358 3.77351 2.621788 -0.020269 -5.106958
4.84571 7.57255 10.67763 0.932977 -1.351053 -1.958504
10.16668 2.32746 4.05058 2.166776 -0.128217 -0.854925
10.10739 2.92716 10.81458 -0.418802 -0.606880 1.088568
9.77086 7.30583 3.78468 -1.639159 -0.882668 -1.524049
9.91122 7.93505 10.50581 1.308879 1.068003 -1.956220
10.13223 1.20658 4.11136 -0.095200 0.886279 -0.098149
4.55778 3.05107 4.87330 0.386681 -0.405805 -0.388985
10.01619 1.79378 11.14304 -0.227499 2.053642 -0.805038
4.63626 3.26611 11.79949 0.266319 -0.216629 -1.344189
9.94373 6.13911 3.71495 -0.517649 2.039688 0.091497
4.05348 7.11861 4.50127 -4.390642 -1.186138 5.425054
9.63404 7.06608 10.97365 -0.431339 -2.611183 1.279523
4.34030 7.87793 11.53940 -1.271333 1.002085 1.375896
4.79057 1.34007 4.49828 0.272398 0.069845 -0.405852
9.77043 2.74862 4.94481 -1.055617 0.373446 0.867258
5.16278 1.76857 10.94895 -0.676311 1.276640 -0.498019
9.54344 3.61061 11.61898 1.471565 -1.409004 -1.375779
5.11189 6.20153 3.41204 -0.740678 -0.096797 0.548932
9.20752 7.54357 4.69064 0.232943 -0.147777 0.449901
4.75102 6.45973 10.74551 0.405242 0.335076 -0.074130
9.59007 8.72608 11.16238 -0.118177 0.633656 0.466000
-----------------------------------------------------------------------------------
total drift: -0.021671 0.036310 0.003026
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.6295984122 eV
energy without entropy= -810.6709225914 energy(sigma->0) = -810.64337314
d Force =-0.8199664E+00[-0.159E+02, 0.143E+02] d Energy =-0.7138797E-01-0.749E+00
d Force =-0.6259460E+02[-0.687E+02,-0.565E+02] d Ewald =-0.5316065E+02-0.943E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 251160 0
maximum distance moved by ions : 0.16E-01
--------------------------------------- Ionic step 364 -------------------------------------------
RANDOM_SEED = 599167370 251850 0
--------------------------------------- Ionic step 365 -------------------------------------------
RANDOM_SEED = 599167370 252540 0
--------------------------------------- Ionic step 366 -------------------------------------------
RANDOM_SEED = 599167370 253230 0
--------------------------------------- Ionic step 367 -------------------------------------------
RANDOM_SEED = 599167370 253920 0
--------------------------------------- Ionic step 368 -------------------------------------------
RANDOM_SEED = 599167370 254610 0
--------------------------------------- Ionic step 369 -------------------------------------------
RANDOM_SEED = 599167370 255300 0
--------------------------------------- Ionic step 370 -------------------------------------------
RANDOM_SEED = 599167370 255990 0
--------------------------------------- Ionic step 371 -------------------------------------------
RANDOM_SEED = 599167370 256680 0
--------------------------------------- Ionic step 372 -------------------------------------------
RANDOM_SEED = 599167370 257370 0
--------------------------------------- Ionic step 373 -------------------------------------------
--------------------------------------------
Iteration 373( 1) number of electron 511.9999950 magnetization
--------------------------------------------
Iteration 373( 2) number of electron 511.9999950 magnetization
--------------------------------------------
Iteration 373( 3) number of electron 511.9999950 magnetization
--------------------------------------------
Iteration 373( 4) number of electron 512.0000070 magnetization
--------------------------------------------
Iteration 373( 5) number of electron 512.0000069 magnetization
--------------------------------------------
Iteration 373( 6) number of electron 512.0000068 magnetization
--------------------------------------------
Iteration 373( 7) number of electron 512.0000067 magnetization
--------------------------------------------
Iteration 373( 8) number of electron 512.0000069 magnetization
--------------------------------------------
Iteration 373( 9) number of electron 512.0000068 magnetization
--------------------------------------------
Iteration 373( 10) number of electron 512.0000068 magnetization
--------------------------------------------
Iteration 373( 11) number of electron 512.0000068 magnetization
--------------------------------------------
Iteration 373( 12) number of electron 512.0000068 magnetization
--------------------------------------------
Iteration 373( 13) number of electron 512.0000068 magnetization
--------------------------------------------
Iteration 373( 14) number of electron 512.0000068 magnetization
--------------------------------------------
Iteration 373( 15) number of electron 512.0000068 magnetization
--------------------------------------------
Iteration 373( 16) number of electron 512.0000068 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 23.0172045 -0.3998057 4.7872832 -2.4600989 0.2837894 2.4325789
in kB 27.7803088 -0.4825402 5.7779477 -2.9691836 0.3425158 2.9359688
external PRESSURE = 11.0252388 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.66 kB
total pressure = 17.68 kB
Total+kin. 35.034 5.919 12.092 -3.384 1.019 3.136
energy-cutoff : 400.00
volume of cell : 1327.47
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70595 0.41951 1.01560 2.949845 -0.906861 0.015566
2.33928 0.50703 6.27771 0.095982 -0.224840 0.972902
4.11694 2.79336 2.61492 1.662610 0.057196 -0.455178
1.83176 2.66847 4.46310 1.293574 1.254213 0.404638
4.92872 0.83660 7.87791 0.219717 -1.967015 0.000695
2.50818 0.70006 12.72639 0.975476 -0.223238 1.601204
4.10498 3.31686 9.36975 -0.293767 -1.615052 -1.528178
1.71211 2.98513 10.99688 1.630375 -0.254662 -1.657953
4.17379 5.18193 0.93589 1.723649 -2.478863 -3.027156
2.06937 5.48669 5.73502 2.328511 -1.459573 -0.322395
3.69819 7.72323 2.35719 -2.365824 -1.304460 0.314740
1.22379 7.86504 4.00904 -0.758486 0.884643 -1.020634
4.64474 5.56520 7.44072 -2.025577 2.013381 1.410073
2.14899 5.50930 12.46073 -0.054660 0.637930 -0.454433
4.04008 7.96812 9.04421 -0.162135 -0.591231 -0.412864
1.55073 7.87526 10.61289 0.839943 0.433107 0.519651
9.86791 0.52064 0.94584 -3.243048 0.868020 -0.553942
7.36429 0.64714 6.18707 1.319668 1.111640 -0.911374
9.29604 2.89993 2.63298 -2.407152 1.427785 -2.333804
6.80868 2.82516 4.25944 2.091725 0.937406 -0.229619
9.86405 0.76193 7.64682 1.634776 0.266291 -1.124070
7.59379 1.00371 12.79000 2.365335 1.684449 -1.715532
9.30381 3.35766 9.30963 -0.027109 -0.575813 -1.746481
6.86552 3.31999 10.94748 -1.485499 1.455516 1.130204
9.40630 5.38455 0.75225 -0.227688 -1.997815 0.613933
7.12476 5.42815 5.79971 -2.510293 -0.974742 -3.000611
8.60979 7.86790 2.33203 1.355203 -0.907982 -0.390186
6.19123 7.83509 4.18240 1.214216 0.128371 -0.775985
9.73614 5.64099 7.35634 -1.944528 -1.658677 0.886416
7.22169 5.69416 12.62694 -1.710918 0.722393 1.020192
9.01369 8.08585 9.04296 0.249429 1.040499 -0.502324
6.55885 8.07622 10.83681 2.494237 0.295658 1.553274
4.03669 4.38405 2.28205 -0.646340 -1.084262 1.508807
2.41505 2.08041 5.90995 -0.460525 0.722760 -1.294856
4.60369 1.97966 1.21318 -1.120760 2.223685 2.148268
1.84833 4.30317 4.65923 -0.083582 0.035397 -0.408476
2.67367 2.33789 3.09176 -1.882702 -0.818849 0.378191
1.13254 0.17964 0.63314 2.668801 -1.447407 -0.671385
3.59652 5.11134 13.05913 0.236063 -0.009528 0.759355
4.11234 4.86271 8.79385 0.400664 -0.904001 1.287498
2.44891 2.18346 12.19241 0.287562 1.727900 -0.216263
4.62710 2.38224 8.01219 -0.322981 1.611542 1.366847
1.97343 4.58179 11.11510 -0.299793 0.934044 1.432984
2.53454 2.74759 9.54270 0.134356 0.095203 0.877271
0.75278 9.82148 6.99348 -1.032523 0.838669 0.396390
3.61524 5.17041 6.30213 -2.605803 0.504670 -1.475039
4.19900 9.14392 1.89239 0.159016 1.217827 0.946094
1.98148 6.93317 5.07482 0.775354 0.021810 0.447266
3.79021 6.65897 1.09687 -0.753228 3.587572 0.736517
1.39401 9.41817 4.56633 0.085274 -0.847932 -0.726768
1.98605 7.93692 2.54968 1.609808 -0.931610 0.499024
0.66155 4.86865 0.25095 0.119123 0.258465 -0.183882
3.60695 10.14337 12.87579 -3.038264 -0.902801 -2.070099
4.37269 9.56886 8.82380 -0.872179 -0.033394 0.352438
2.20268 7.03359 11.87911 -0.068820 0.224144 -0.202761
4.73998 7.20135 7.72813 -1.273315 -0.080441 0.996789
1.63962 9.49695 11.08834 0.809184 -1.389505 -0.759039
2.36017 7.55899 9.16617 0.799625 1.139310 1.028081
0.96436 5.42637 6.85840 -0.559742 -0.483657 0.986040
3.36424 9.86621 6.43442 0.731747 -0.253722 0.002765
9.16311 4.53555 2.12831 1.545490 -1.244343 1.442861
7.72109 2.06630 5.44435 -1.798179 0.696919 0.009941
9.57935 2.12051 1.16110 0.568388 0.122676 1.808527
6.76056 4.45205 4.49584 0.898860 0.570867 1.052255
7.64935 2.52933 2.86492 0.993317 0.100148 0.731564
5.78671 9.84632 0.17057 -1.236183 -0.047906 1.644248
8.31568 4.62594 -0.19026 -0.158766 0.453388 -0.948316
9.74409 4.88185 8.86034 -0.252811 -0.317201 -1.457882
7.43508 2.70406 12.33032 1.058797 -3.066497 0.731228
9.69331 2.36987 7.94390 -0.447559 0.495644 1.056387
6.88381 5.00565 11.16433 -0.353580 -1.257865 0.953312
7.66914 3.17582 9.58910 1.811686 -0.517334 -1.664768
6.53989 0.62004 7.53855 -1.505010 0.565901 0.398293
8.50402 5.06215 6.34651 5.174516 -0.530008 2.103589
8.77803 9.34691 1.76456 1.116166 1.389663 0.626943
6.97412 6.90932 5.25631 0.358892 1.504013 0.476235
9.00174 6.89024 1.06743 0.177413 0.588586 -0.394932
6.20129 9.42787 4.70523 -1.091169 -2.557031 -1.639669
7.11604 7.69818 2.80758 -2.134382 0.193018 0.621631
5.73718 4.93380 0.56280 1.972452 0.386240 -2.572419
8.70433 10.28452 12.72375 -0.687564 0.967585 -0.542051
9.23298 9.70672 8.63824 -0.743349 -2.029028 1.280405
7.33869 7.28036 12.21133 -1.365644 0.721519 -1.379937
9.22384 7.09061 7.71677 0.026358 2.732590 1.189508
6.80128 9.68875 11.19715 -0.937440 -0.781155 -1.349544
7.50382 7.86583 9.50916 -1.896639 -0.535826 0.178640
6.03234 5.19375 6.92239 2.264318 -1.552215 0.432063
8.39559 9.85858 6.08040 1.671147 -0.253689 1.201864
5.08640 2.50250 4.14722 -2.156423 -2.633865 0.960946
5.14551 2.75515 10.83916 -1.910367 -0.096486 -1.296754
4.62397 7.01110 3.82047 1.198411 1.340307 -3.880217
4.82426 7.51705 10.67670 1.149086 -1.133896 -0.934924
0.16545 2.22668 4.21284 -3.361621 -3.548283 0.383239
10.18027 2.95616 10.85745 -2.154677 -1.013607 -0.171137
9.71974 7.41158 3.69933 0.030908 -0.595741 0.549119
9.97667 7.94215 10.59194 0.278065 -0.513405 -1.566480
10.19701 1.25186 3.98793 0.816410 2.148253 -0.207944
4.51942 3.03027 4.95917 0.601503 0.211361 -0.493149
9.68117 2.00305 11.12487 0.961226 -0.342049 -0.159105
4.58133 3.25841 11.64489 0.329060 -0.358534 0.403104
9.75539 6.27042 3.58837 0.178714 1.131156 0.257137
3.99570 7.09095 4.58029 -2.710282 0.556499 3.740529
9.70233 7.04228 11.07563 -0.325641 -1.339886 0.512501
4.38305 8.16509 11.40662 -0.748614 0.044310 1.057790
4.79754 1.42106 4.45362 0.598994 1.107822 -0.767184
9.82749 2.50321 5.03952 0.187849 0.765958 -0.829298
4.89124 1.63171 10.81908 0.650449 1.410924 0.263479
9.74999 3.55089 11.67056 0.100616 0.649235 0.075734
4.65898 5.95966 3.59391 0.716790 -0.674001 -0.025163
9.11242 7.61038 4.61278 0.582178 -0.030283 -0.113810
4.89248 6.39602 10.94018 -0.649694 1.615021 -0.309931
9.70902 8.75019 11.25860 -0.406049 0.466672 0.131040
-----------------------------------------------------------------------------------
total drift: 0.010027 -0.000292 -0.007675
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -809.8783244825 eV
energy without entropy= -809.9540420409 energy(sigma->0) = -809.90356367
d Force =-0.7550462E+00[-0.171E+02, 0.156E+02] d Energy =-0.7512739E+00-0.377E-02
d Force = 0.2772657E+02[ 0.891E+01, 0.465E+02] d Ewald = 0.2111220E+02 0.661E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 258060 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 374 -------------------------------------------
RANDOM_SEED = 599167370 258750 0
--------------------------------------- Ionic step 375 -------------------------------------------
RANDOM_SEED = 599167370 259440 0
--------------------------------------- Ionic step 376 -------------------------------------------
RANDOM_SEED = 599167370 260130 0
--------------------------------------- Ionic step 377 -------------------------------------------
RANDOM_SEED = 599167370 260820 0
--------------------------------------- Ionic step 378 -------------------------------------------
RANDOM_SEED = 599167370 261510 0
--------------------------------------- Ionic step 379 -------------------------------------------
RANDOM_SEED = 599167370 262200 0
--------------------------------------- Ionic step 380 -------------------------------------------
RANDOM_SEED = 599167370 262890 0
--------------------------------------- Ionic step 381 -------------------------------------------
RANDOM_SEED = 599167370 263580 0
--------------------------------------- Ionic step 382 -------------------------------------------
RANDOM_SEED = 599167370 264270 0
--------------------------------------- Ionic step 383 -------------------------------------------
--------------------------------------------
Iteration 383( 1) number of electron 512.0000068 magnetization
--------------------------------------------
Iteration 383( 2) number of electron 512.0000068 magnetization
--------------------------------------------
Iteration 383( 3) number of electron 512.0000068 magnetization
--------------------------------------------
Iteration 383( 4) number of electron 512.0000186 magnetization
--------------------------------------------
Iteration 383( 5) number of electron 512.0000182 magnetization
--------------------------------------------
Iteration 383( 6) number of electron 512.0000181 magnetization
--------------------------------------------
Iteration 383( 7) number of electron 512.0000181 magnetization
--------------------------------------------
Iteration 383( 8) number of electron 512.0000182 magnetization
--------------------------------------------
Iteration 383( 9) number of electron 512.0000182 magnetization
--------------------------------------------
Iteration 383( 10) number of electron 512.0000182 magnetization
--------------------------------------------
Iteration 383( 11) number of electron 512.0000182 magnetization
--------------------------------------------
Iteration 383( 12) number of electron 512.0000182 magnetization
--------------------------------------------
Iteration 383( 13) number of electron 512.0000182 magnetization
--------------------------------------------
Iteration 383( 14) number of electron 512.0000182 magnetization
--------------------------------------------
Iteration 383( 15) number of electron 512.0000182 magnetization
--------------------------------------------
Iteration 383( 16) number of electron 512.0000182 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 7.4688768 -24.9193398 1.5222160 2.0781058 8.6111012 3.6649150
in kB 8.9869049 -29.9841254 1.8316021 2.5004749 10.3612833 4.4097987
external PRESSURE = -6.3885395 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.40 kB
total pressure = 0.01 kB
Total+kin. 15.340 -24.320 9.016 2.398 10.706 5.743
energy-cutoff : 400.00
volume of cell : 1331.54
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.77114 0.36987 1.01583 0.218042 1.493554 0.318641
2.33421 0.48575 6.32423 1.260293 1.686719 -1.478355
4.19918 2.82169 2.71908 -3.263635 -0.080575 -3.046652
1.81302 2.72455 4.39817 -0.499628 -1.625506 0.675044
4.91165 0.82290 7.87973 1.354744 -0.902108 3.069727
2.56332 0.72254 12.80508 -2.760491 0.318979 -1.575319
4.12676 3.31999 9.31890 -0.659448 -0.280830 1.704028
1.75786 2.92222 10.91474 -0.654752 1.598097 2.902851
4.27360 5.11226 0.87824 0.367556 1.035687 1.379240
2.13479 5.51305 5.69335 -2.762304 -1.977475 0.926020
3.65566 7.76991 2.35675 2.683534 0.091340 -0.750512
1.20842 7.95330 3.90324 1.032133 -0.502202 2.425037
4.58074 5.69090 7.43873 -0.384033 -2.821082 0.348796
2.20760 5.50850 12.49006 -2.079615 -1.018509 1.567853
4.03533 7.99317 9.08569 0.374768 1.701595 1.521017
1.54444 7.82486 10.69244 1.242037 1.667465 1.182002
9.83015 0.56437 0.87920 3.363166 0.127792 0.724374
7.37660 0.65112 6.23241 -0.642920 0.232741 -1.568103
9.24552 3.02992 2.55438 1.612069 -2.680327 2.221866
6.88397 2.79903 4.23658 -0.286409 1.265484 1.690263
9.95056 0.77562 7.64024 0.343928 -0.505358 1.826517
7.63877 1.09469 12.78318 0.944464 -2.674571 -0.663282
9.33494 3.23964 9.26468 -0.831147 1.741118 1.256067
6.83773 3.29241 10.95661 0.560564 -1.068921 -0.335690
9.38213 5.25594 0.78313 1.077684 1.763873 -1.174375
7.08745 5.44082 5.72763 1.731669 0.986700 2.779773
8.72711 7.85498 2.33186 0.120089 -0.048264 -0.352111
6.25135 7.81617 4.12581 -0.722399 1.114626 -0.257872
9.70922 5.64310 7.40267 1.095520 1.328873 0.690132
7.16397 5.66709 12.60800 2.878947 0.686937 -1.844092
9.01885 8.12838 9.11529 -1.292359 -0.245530 -1.103170
6.59840 8.14849 10.92356 0.887764 -0.202551 0.624061
4.02405 4.46595 2.39573 1.011436 -0.949106 -1.032629
2.39422 2.11491 5.94531 -0.710051 -0.879007 -1.358338
4.54210 2.03048 1.28795 0.266977 -1.167409 0.285185
1.89774 4.29565 4.65831 -0.326435 0.637034 -0.837267
2.62492 2.26807 3.04655 1.331631 0.707381 0.454549
1.25210 0.08040 0.72727 -1.943504 -0.240068 -0.064496
3.25012 4.51255 -0.19026 0.445195 -0.091104 -0.003090
4.15848 4.93396 8.89643 0.242378 -0.922318 -0.762180
2.48034 2.27100 12.27363 -0.447064 -0.615547 -0.773520
4.77891 2.38026 8.20434 -0.228061 0.420840 -1.522866
2.02825 4.53857 11.25352 -0.391280 -0.644006 -1.281526
2.57971 2.69087 9.58107 0.927752 0.086498 -1.848364
0.72556 9.70162 6.92434 -0.780665 0.926977 1.235598
3.58297 5.17089 6.21817 2.086305 0.929796 1.878957
4.36772 9.27950 2.04196 -1.707673 -1.269898 -0.255322
2.00266 6.85579 4.91467 -0.270763 2.226655 -0.567263
3.87769 6.73509 1.04607 0.532090 -0.307227 0.595104
1.42844 9.43421 4.53955 0.466763 0.059853 0.266675
2.11286 8.05169 2.59706 -1.069996 -0.491301 -1.391844
0.59642 4.78802 0.19730 0.288924 0.241862 0.450408
3.56245 10.08663 12.81548 3.575343 -0.224160 2.078009
4.31390 9.64414 8.89754 -0.937533 -1.085627 -0.411573
2.16635 7.00855 11.99689 0.162606 1.308981 -0.993908
4.58712 7.25025 7.74921 -0.197174 0.555298 -0.598244
1.70156 9.42505 11.13141 0.776019 0.660827 0.558904
2.43705 7.60324 9.31805 -0.308291 0.094143 0.141048
1.01453 5.32848 6.91881 -0.597282 0.667844 -0.118675
3.42539 9.87812 6.45247 -2.010978 -0.547400 -1.606584
9.18302 4.57945 2.24690 0.812794 1.309373 -0.359855
7.67345 2.14583 5.51328 -1.463265 -1.083335 0.758206
9.74061 2.10726 1.34069 -0.097445 0.256660 -1.438855
6.89262 4.47229 4.50695 -0.476006 -1.469791 -1.330677
7.75223 2.58363 2.93806 -0.981462 -0.627999 -1.242224
5.84811 9.81302 0.18936 -0.216491 0.215357 0.106922
8.33058 4.61023 -0.25483 -1.125095 0.501263 -0.324025
9.73907 4.80231 8.80904 -0.463747 -0.515257 0.203801
7.54309 2.61649 12.43471 -1.097867 2.488595 -2.647574
9.77053 2.39288 7.99913 0.930275 -2.627929 -2.099635
6.92085 4.91244 11.17032 -0.209657 -0.217645 0.480930
7.71854 2.99046 9.52172 -0.892422 0.334934 1.543298
6.50827 0.62010 7.63578 0.872916 0.052646 -2.270227
8.60964 5.09383 6.38489 -1.576243 -0.009011 -1.248995
8.91370 9.36861 1.71590 -0.070654 -0.960695 1.651994
7.12915 7.03258 5.23258 -0.358528 -2.203790 1.900989
9.08834 6.88664 1.03035 0.210906 -0.961647 0.465151
6.17164 9.37486 4.65543 0.741924 1.015026 1.305243
7.20134 7.69618 2.84599 0.012217 0.085632 -1.752659
5.82994 4.75895 0.37532 -2.947676 0.197861 2.032767
8.76200 10.39433 12.63831 -1.114147 0.288302 -0.845740
9.27436 9.70743 8.69586 -0.258801 0.210177 -0.817523
7.24584 7.24597 12.22706 -0.569103 1.081561 -0.682888
9.22065 7.22846 7.75933 1.001185 -1.299144 -0.145129
6.82092 9.78442 11.14028 -0.684897 -0.637883 0.058733
7.43128 7.92019 9.56176 1.054108 -0.434943 -0.803920
6.01448 5.09481 6.98238 1.092210 0.853936 -1.141634
8.43960 9.93864 6.11195 0.470328 -0.412834 0.435963
5.11744 2.40730 4.12162 -0.205648 -1.441640 2.702090
5.04047 2.72993 10.87907 2.429584 -1.593952 -2.287504
4.56511 7.12250 3.82580 1.808277 0.172735 -0.842805
4.92541 7.49824 10.65820 -1.276510 1.213923 -0.074089
0.07335 2.19336 4.14183 -0.223379 0.472849 1.743003
10.13976 2.92546 10.88142 1.758158 -0.341924 -0.875572
9.80343 7.46710 3.81056 -0.502224 -0.175947 -0.891382
10.00914 7.93986 10.60323 1.236917 4.056470 -5.046488
10.22761 1.23722 4.07376 -0.142891 2.191714 -0.026476
4.65238 3.10825 4.85569 0.261654 -0.083358 0.066220
10.01890 1.95441 11.36240 -0.496258 -0.182818 -0.287220
4.65150 3.04761 11.76966 -1.263255 1.268507 2.525819
-0.15266 6.17292 3.84829 -0.578925 0.471636 0.287281
4.06943 7.32072 4.75569 -0.492148 -0.325000 0.500687
9.66827 7.28729 11.19871 -2.640351 -5.248234 4.540352
4.31099 8.08399 11.40473 0.261958 -0.816549 -0.176772
4.63928 1.39107 4.44658 1.416807 1.325334 -0.638076
10.01234 2.96110 4.98743 -0.383041 -1.312125 -1.372308
5.05435 1.55891 10.99875 -0.206156 1.916356 -0.854310
9.86985 3.70770 11.58571 -0.166256 0.262095 0.305685
4.84928 6.06751 3.62283 -0.733313 0.119379 0.501196
9.38395 7.67719 4.83542 0.165895 -0.197135 -0.962855
4.81447 6.40675 10.77903 0.114056 0.357547 0.234904
9.57780 8.91945 10.86536 0.691479 0.156128 0.954902
-----------------------------------------------------------------------------------
total drift: -0.073714 -0.007008 0.019242
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -809.9209568073 eV
energy without entropy= -809.9697932245 energy(sigma->0) = -809.93723561
d Force = 0.1339030E-01[-0.161E+02, 0.161E+02] d Energy = 0.4263232E-01-0.292E-01
d Force = 0.7431310E+02[ 0.485E+02, 0.100E+03] d Ewald = 0.5412215E+02 0.202E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 264960 0
maximum distance moved by ions : 0.19E-01
--------------------------------------- Ionic step 384 -------------------------------------------
RANDOM_SEED = 599167370 265650 0
--------------------------------------- Ionic step 385 -------------------------------------------
RANDOM_SEED = 599167370 266340 0
--------------------------------------- Ionic step 386 -------------------------------------------
RANDOM_SEED = 599167370 267030 0
--------------------------------------- Ionic step 387 -------------------------------------------
RANDOM_SEED = 599167370 267720 0
--------------------------------------- Ionic step 388 -------------------------------------------
RANDOM_SEED = 599167370 268410 0
--------------------------------------- Ionic step 389 -------------------------------------------
RANDOM_SEED = 599167370 269100 0
--------------------------------------- Ionic step 390 -------------------------------------------
RANDOM_SEED = 599167370 269790 0
--------------------------------------- Ionic step 391 -------------------------------------------
RANDOM_SEED = 599167370 270480 0
--------------------------------------- Ionic step 392 -------------------------------------------
RANDOM_SEED = 599167370 271170 0
--------------------------------------- Ionic step 393 -------------------------------------------
--------------------------------------------
Iteration 393( 1) number of electron 512.0000182 magnetization
--------------------------------------------
Iteration 393( 2) number of electron 512.0000182 magnetization
--------------------------------------------
Iteration 393( 3) number of electron 512.0000182 magnetization
--------------------------------------------
Iteration 393( 4) number of electron 512.0000239 magnetization
--------------------------------------------
Iteration 393( 5) number of electron 512.0000238 magnetization
--------------------------------------------
Iteration 393( 6) number of electron 512.0000238 magnetization
--------------------------------------------
Iteration 393( 7) number of electron 512.0000239 magnetization
--------------------------------------------
Iteration 393( 8) number of electron 512.0000238 magnetization
--------------------------------------------
Iteration 393( 9) number of electron 512.0000239 magnetization
--------------------------------------------
Iteration 393( 10) number of electron 512.0000239 magnetization
--------------------------------------------
Iteration 393( 11) number of electron 512.0000239 magnetization
--------------------------------------------
Iteration 393( 12) number of electron 512.0000239 magnetization
--------------------------------------------
Iteration 393( 13) number of electron 512.0000239 magnetization
--------------------------------------------
Iteration 393( 14) number of electron 512.0000239 magnetization
--------------------------------------------
Iteration 393( 15) number of electron 512.0000239 magnetization
--------------------------------------------
Iteration 393( 16) number of electron 512.0000239 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -7.8672207 -5.3950833 -2.3780186 -0.3922778 5.5808564 -5.2925975
in kB -9.4348366 -6.4701031 -2.8518606 -0.4704428 6.6928932 -6.3471961
external PRESSURE = -6.2522668 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.57 kB
total pressure = 0.32 kB
Total+kin. -3.189 0.391 3.748 -0.594 7.764 -5.429
energy-cutoff : 400.00
volume of cell : 1335.97
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.78840 0.46350 1.04772 2.730728 -1.669984 -0.323452
2.29001 0.51021 6.31694 -1.183117 -0.306612 -0.711482
4.13505 2.79317 2.75130 0.444908 -2.309589 0.383540
1.78501 2.70377 4.36338 -2.659094 0.271310 -0.272470
4.96873 0.71842 7.90436 -0.926969 0.106571 -1.801013
2.48696 0.69276 12.81823 1.465712 -0.611401 0.217512
4.15569 3.23964 9.31622 -0.392065 0.984972 0.252367
1.73809 2.99206 10.94783 1.373940 0.533812 -0.668175
4.30560 5.11060 0.94357 -0.832639 -0.553877 -1.487237
2.06086 5.34823 5.72381 1.497335 2.299805 -1.074463
3.80662 7.84354 2.18048 -1.446755 -1.135601 3.204362
1.31080 7.83511 3.93454 0.266143 0.279245 -0.610853
4.65115 5.63634 7.53038 -0.337660 0.574386 -1.118920
2.15726 5.50024 12.62438 1.324062 1.709406 -1.384806
4.07383 8.04634 9.14495 -0.390945 -1.102267 0.369948
1.51723 7.83801 10.70806 1.651640 -2.081304 0.764727
9.91430 0.56482 0.95740 -0.765715 0.685594 0.217279
7.46581 0.61251 6.15810 -0.033494 -0.222194 0.174096
9.20200 2.95478 2.62522 3.175984 1.119180 -1.241651
6.94548 2.84411 4.25275 -1.333439 0.763254 0.355165
10.05435 0.68940 7.72115 -2.826263 2.799419 0.959461
7.65894 1.08577 12.76204 0.402451 -1.683572 2.105495
9.25143 3.18348 9.25673 -0.196312 1.205539 -0.302127
6.86140 3.22906 10.96270 0.356257 0.545398 -2.298065
9.36598 5.23532 0.76853 0.632979 0.935917 -2.410710
7.09497 5.46287 5.77940 3.949564 0.822833 -1.968443
8.76737 7.78286 2.32403 -0.150906 0.189537 -1.382135
6.30887 7.91016 4.11126 0.284207 -2.736189 0.514850
9.74745 5.67046 7.43534 -0.890668 -0.518691 -0.214074
7.18275 5.63192 12.52914 -0.538351 0.560664 2.784057
8.97657 8.16986 9.05524 0.308640 -0.150620 0.163883
6.74200 8.17407 10.95297 -2.184271 -1.757340 -1.337321
4.11854 4.33985 2.38383 0.063014 1.846439 -0.708118
2.16999 2.07626 5.80134 0.870735 -1.050208 1.536247
4.49925 1.95313 1.37068 -0.270033 2.911555 0.617306
1.94428 4.29630 4.53012 0.129896 0.170411 -0.121208
2.60121 2.30099 3.04158 0.158320 -0.437760 -0.014093
0.66536 9.61640 0.29421 1.176742 0.326335 -1.212865
3.70218 4.97932 13.06942 -1.218211 1.609947 2.037618
4.26410 4.87815 8.90247 -0.048088 -1.650538 0.118440
2.49888 2.19467 12.19978 -0.837721 -0.177270 -0.271996
4.81419 2.31502 8.15300 -0.183704 0.119691 -0.823532
1.95453 4.58491 11.31811 -0.410258 -1.106867 -1.240432
2.60206 2.64878 9.48714 -0.486214 1.094335 1.588232
0.70991 9.68839 7.03881 3.829492 0.580279 -1.845241
3.56413 5.28413 6.34119 0.578666 -0.570326 0.684723
4.35041 9.37412 2.05187 -0.891368 -1.055766 -0.456047
2.07719 6.79115 4.90178 -0.196642 -0.347827 1.084649
4.05170 6.73108 0.99720 -0.014361 -0.045453 0.152569
1.40792 9.39710 4.53696 -0.182715 -1.127743 -0.303949
2.11056 7.95715 2.48210 1.145115 -0.587403 -0.046823
0.55936 4.75442 0.22451 0.190519 0.301584 0.569364
3.61562 10.13392 12.89132 -0.607091 -0.075002 0.086503
4.13222 9.65726 8.83507 0.185658 -0.682655 0.930117
2.25228 7.09633 12.03157 -0.971757 -2.511725 0.661519
4.52300 7.26047 7.75555 0.379604 -0.231642 0.450480
1.78173 9.29162 11.23011 0.254688 3.907425 0.486591
2.52251 7.55018 9.43951 -0.852424 0.356895 -0.417994
0.90208 5.30633 6.79220 -0.970077 0.003140 1.380275
3.27003 9.79652 6.38963 2.855287 1.047799 1.332323
9.35285 4.61394 2.19774 -0.598829 -3.033375 2.687417
7.58690 2.11126 5.57062 0.312613 0.548757 -0.392086
9.87070 2.20295 1.31259 -0.513454 -1.544150 -0.206737
6.96918 4.51163 4.41862 -0.125155 -0.362532 1.027093
7.67420 2.53093 2.82860 -0.728130 -0.162955 0.178882
6.47552 0.24567 0.77216 -1.429187 0.716942 -1.597904
8.64477 5.16179 13.04231 0.521411 0.240913 0.696863
9.70091 4.70474 8.77549 -0.474161 1.136661 -0.435109
7.59389 2.57546 12.24676 -0.414518 1.049974 -0.327089
9.79395 2.32633 8.00981 0.551085 -2.077326 -1.263975
6.92842 4.84010 11.19043 0.004053 0.097701 -1.018790
7.60398 2.85797 9.49711 1.327186 0.719153 0.975439
6.53541 0.54209 7.46644 -1.348885 -0.190335 0.744655
8.61342 5.17129 6.37750 0.067252 -0.293720 -0.236583
9.00601 9.32364 1.77631 0.228298 0.102283 0.587166
7.17705 7.05063 5.39333 -1.665227 0.994428 -2.176878
9.04684 6.80744 0.99084 -0.244788 0.851916 0.564537
6.11835 9.40735 4.65984 1.481052 0.946284 0.379837
7.15895 7.83831 2.70342 0.378655 -0.444440 0.581200
5.76084 4.72429 0.41329 2.352829 0.529897 -1.492706
9.24013 0.80870 13.06582 0.290386 -0.118882 0.205690
9.35650 9.74999 8.74238 -1.095433 -1.318244 1.085832
7.16874 7.22978 12.25055 0.611602 1.084529 -0.623302
9.40650 7.25271 7.78113 0.418718 -0.792223 -0.069981
6.66544 9.76783 11.18612 0.620828 0.398722 0.189708
7.39125 7.94518 9.43744 1.028843 0.085835 0.460173
6.19212 5.24164 7.01444 -3.718811 -0.558868 2.344550
8.49512 9.87572 6.21654 -0.830843 -0.401127 -1.091040
5.21545 2.29841 4.22533 -0.748446 0.344460 -0.752937
5.12610 2.95180 10.82977 -1.442538 -3.350418 0.651005
4.62243 7.22691 3.81887 -0.246629 -2.355982 -0.980598
5.02546 7.57790 10.63848 -0.377926 -0.811978 1.342125
10.23008 2.54098 4.10404 2.227374 -1.764807 -4.017016
10.22647 2.91086 10.77681 -0.198101 0.792141 -0.195452
9.84711 7.34845 3.74174 -0.532599 2.558539 0.355044
9.96653 7.91250 10.54594 1.297486 2.561199 -2.246632
10.28654 1.43948 4.19265 -0.848949 0.212036 0.424712
4.85486 2.74348 5.15033 -0.514824 0.583520 0.306682
9.98325 1.90260 10.92020 -0.115127 -2.067946 0.646360
4.70741 3.27621 11.81717 -0.122370 -0.176996 -0.723708
9.79690 6.30199 3.97925 0.057150 -0.628971 0.153928
3.94916 7.59588 4.59073 0.160738 0.104338 0.377874
9.76186 7.17465 11.18175 -1.314732 -3.357944 2.565976
4.46843 8.01886 11.53260 0.246025 -0.680046 -0.812436
5.13974 1.22858 4.46368 -0.023501 -0.048418 -0.612152
9.77522 3.09178 4.80130 -1.650745 1.585220 3.839075
5.01392 1.75084 10.75864 0.106795 2.057557 0.589739
9.84127 3.44596 11.65714 -0.027378 0.118077 -0.088029
4.52092 6.00392 3.89618 0.444172 2.982843 -0.274385
9.35365 7.95060 4.58385 0.499627 -0.855126 -0.529780
5.03433 6.41175 10.76432 -0.266646 1.946797 -0.300695
9.78130 8.87352 11.04927 -0.145374 -0.100493 0.381867
-----------------------------------------------------------------------------------
total drift: -0.076172 0.018670 -0.008573
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.4892454529 eV
energy without entropy= -810.5378050214 energy(sigma->0) = -810.50543198
d Force = 0.6964645E+00[-0.147E+02, 0.161E+02] d Energy = 0.5682886E+00 0.128E+00
d Force =-0.4345580E+02[-0.382E+02,-0.487E+02] d Ewald =-0.6595037E+02 0.225E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 271860 0
maximum distance moved by ions : 0.21E-01
--------------------------------------- Ionic step 394 -------------------------------------------
RANDOM_SEED = 599167370 272550 0
--------------------------------------- Ionic step 395 -------------------------------------------
RANDOM_SEED = 599167370 273240 0
--------------------------------------- Ionic step 396 -------------------------------------------
RANDOM_SEED = 599167370 273930 0
--------------------------------------- Ionic step 397 -------------------------------------------
RANDOM_SEED = 599167370 274620 0
--------------------------------------- Ionic step 398 -------------------------------------------
RANDOM_SEED = 599167370 275310 0
--------------------------------------- Ionic step 399 -------------------------------------------
RANDOM_SEED = 599167370 276000 0
--------------------------------------- Ionic step 400 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: -4.28957 20.63822 -2.23589 2.78078 6.46996 11.85584
in kB -5.13475 24.70457 -2.67642 3.32868 7.74474 14.19180
external pressure = 5.63 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 7.07 kB
total pressure = 12.70 kB
Total+kin. 1.963 32.176 3.952 3.637 8.560 14.623
volume of cell : 1338.46
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
4.84219 0.48990 1.07080 -1.630920 0.922567 -0.991535
2.26521 0.53421 6.32137 0.757460 -3.694890 -1.082444
4.14837 2.70448 2.79154 -1.768000 3.100686 1.100915
1.64080 2.71655 4.35160 2.270798 -0.419837 0.169677
4.92990 0.63001 7.83487 0.939092 2.897855 1.887259
2.52038 0.67268 12.81818 0.536894 -0.134520 0.745806
4.15524 3.23562 9.34296 -0.394655 -2.287462 -1.737490
1.76214 3.00799 10.89863 -0.510351 -2.462724 0.398056
4.26801 5.07358 0.93951 2.095661 -0.408249 -0.669751
2.11283 5.32202 5.74329 -2.227695 0.819445 0.078534
3.82960 7.80688 2.19323 -1.039974 -1.035965 1.563910
1.32883 7.79606 3.92147 0.476709 -1.658234 -1.401348
4.63190 5.68050 7.58398 -0.271903 0.039021 -0.780940
2.16160 5.50772 12.55148 0.518201 -0.388777 -0.492906
4.11297 8.07896 9.17426 -2.912416 -2.975451 1.257945
1.56505 7.77267 10.71810 1.394867 1.849864 1.678748
9.90811 0.58484 0.97489 0.632553 -2.252692 -0.145176
7.54008 0.54487 6.13550 -2.513156 2.945929 1.907721
9.21608 2.97035 2.60356 0.464846 0.885250 1.130113
6.95517 2.86041 4.25120 -0.751842 0.607688 -0.659029
10.03302 0.72169 7.80516 1.033368 -3.444627 -0.638542
7.65741 1.02903 12.85107 0.871059 0.637305 -2.041032
9.27248 3.18632 9.23630 0.171757 1.107630 -0.764955
6.85034 3.20905 10.88316 -0.169118 -0.049296 0.607557
9.44203 5.22810 0.70480 -0.411375 1.693079 2.417045
7.18861 5.47890 5.76515 -0.989221 -0.086676 1.728968
8.76998 7.71665 2.33917 -0.345730 2.030444 -1.350671
6.33803 7.85833 4.14360 -0.784436 0.190133 -2.319230
9.71947 5.63030 7.44342 1.376127 0.209678 -1.179682
7.17188 5.60940 12.54952 1.636235 1.235694 -0.266519
9.10117 8.09411 9.02602 -1.071406 0.787391 0.986765
6.65990 8.11081 10.81103 2.244097 0.292653 2.675225
4.26656 4.40158 2.42359 -0.644074 -1.219226 -0.181916
2.16306 2.00523 5.80648 -0.248177 2.283492 -1.122729
4.45996 2.04257 1.40740 1.032712 -1.244694 -2.115832
1.98841 4.30688 4.44362 -0.323501 0.206503 1.817489
2.53905 2.32754 3.05113 1.045784 -0.384638 -0.008190
0.55993 9.54320 0.08437 -0.391597 1.001944 1.681797
3.63877 5.02436 13.11940 -0.919951 0.442872 0.847594
4.23573 4.74995 8.82653 0.120085 0.706618 0.931323
2.39121 2.12312 12.18543 -0.125525 2.332737 -0.989961
4.86177 2.27696 8.14640 -1.107866 -0.217186 0.357247
1.92588 4.54425 11.24236 0.468381 2.211225 0.693165
2.54909 2.70408 9.49458 1.244194 0.608095 -0.040461
0.81480 9.76739 7.10080 -1.037516 0.835182 -0.350160
3.50993 5.31049 6.49532 -0.074111 -0.586178 -0.570371
4.17292 9.36211 1.96157 0.541997 -0.699542 1.361077
1.98943 6.73523 4.99264 0.240002 1.498379 -0.327964
4.07923 6.69930 1.01234 0.374608 -0.092829 -0.203228
1.33902 9.28881 4.47321 0.817755 2.241496 2.584645
2.21261 7.88327 2.45987 -1.602200 -0.881051 1.517808
0.56886 4.79677 0.17320 1.133011 -0.095564 0.137064
3.21865 9.58171 -0.37291 0.755079 0.339758 -0.311223
4.09650 9.57365 8.82526 0.506451 3.340039 -0.704643
2.25389 7.05647 12.10460 -0.571134 -0.169130 -1.257217
4.53221 7.28097 7.85051 0.898378 -1.063292 -0.719078
1.71867 9.36059 11.23602 0.427850 -2.090091 -2.596895
2.50450 7.48567 9.40569 0.231465 0.631826 0.475808
0.80492 5.27147 6.80783 2.777127 -0.683373 -1.331771
3.32487 9.82373 6.42505 -1.853732 -0.088895 -2.147152
9.42693 4.54835 2.23196 -0.175561 -0.008707 -0.811790
7.59045 2.13163 5.57504 0.400068 -0.960504 0.093575
9.74048 2.14394 1.34735 1.086952 -0.891188 -1.102374
7.01996 4.53070 4.47165 -0.085239 -1.213901 -0.206839
7.66367 2.48499 2.76892 -0.489737 0.695138 1.770783
6.42110 0.34472 0.80661 0.415986 -0.011156 -0.797028
8.35291 4.68052 -0.27890 -1.448043 -0.918898 -1.086032
9.69520 4.74722 8.73636 -1.037966 -2.167652 2.228305
7.59997 2.54537 12.18231 -0.583247 -0.865935 0.368234
9.88021 2.22833 8.05867 -0.918974 2.889637 -0.791139
7.03015 4.79414 11.14830 -0.096688 1.388589 0.090792
7.65325 2.91331 9.49470 0.891961 -0.008425 -0.707216
6.49107 0.48982 7.45330 1.051271 -0.548012 -0.766105
8.61555 5.16194 6.41591 -1.090185 -0.550827 -0.952489
9.06808 9.28292 1.78538 0.133345 0.124090 0.515508
7.09037 7.03713 5.32445 0.235754 0.011068 -0.067340
8.99628 6.79984 1.00989 0.765799 -0.920983 -0.032264
6.21794 9.41200 4.65462 0.547907 -1.010877 -1.371881
7.14803 7.84268 2.67963 0.446611 -0.660356 1.305813
5.80243 4.66854 0.32274 -1.553482 0.616070 0.606109
9.25912 0.82275 13.08971 -1.240336 -0.375366 0.028088
9.34524 9.70725 8.82906 -0.727270 -0.317759 -1.421326
7.24409 7.23922 12.20884 -0.563618 0.247618 -1.631280
9.56693 7.18831 7.76585 -0.625811 1.423521 0.574275
6.63769 9.73034 11.22394 0.530013 -0.790369 0.422399
7.48035 7.86482 9.43937 1.336477 -0.142496 -0.748334
6.07555 5.28982 7.01487 1.348627 -0.290129 -1.407771
8.52581 9.81493 6.17105 1.642704 0.016517 0.900664
5.20646 2.33948 4.21384 -0.065093 -0.278312 1.044621
5.04867 2.93056 10.87312 -0.311195 2.863650 0.854147
4.63060 7.30338 3.76402 0.696201 0.233797 0.794428
5.02399 7.60955 10.64013 -1.651553 0.359287 -0.347913
10.24394 2.52747 4.08038 -2.203109 1.159339 1.804835
10.27112 2.86323 10.66002 -0.028156 -0.646849 2.535620
9.87901 7.32108 3.73410 -0.784698 -0.417832 1.601437
10.05561 7.87393 10.52127 -0.509267 -2.999455 0.861434
10.01251 1.49295 4.20626 0.316778 -1.298724 0.042747
4.85308 2.85087 5.20630 0.191237 -1.424971 -1.472982
10.04506 1.95491 11.28278 0.161849 0.067696 -1.042215
4.49113 3.51203 11.70050 1.128284 -0.477714 -0.798927
9.84026 6.18397 3.92629 0.293856 1.396910 -0.417379
4.00744 7.69466 4.59360 0.202566 -0.194015 -0.071218
9.68945 6.85246 10.82645 0.550394 0.368223 -0.130527
4.52017 7.84291 11.55671 -0.600293 0.646036 0.676654
5.32432 1.20295 4.18539 -0.568407 1.255868 0.731126
10.02943 2.89910 5.19108 -0.492871 -0.173569 -2.039527
4.81508 1.95553 11.07362 -0.549662 -3.130269 0.563643
9.90604 3.57234 11.41580 -0.007035 0.566869 0.137817
4.66732 6.22181 3.87541 -0.369351 -0.509240 -0.122850
9.39646 7.77734 4.70565 0.810041 -0.574018 -1.476637
4.92169 6.56746 10.57839 0.101711 -2.145067 -0.029948
9.65345 8.50052 11.32142 0.147432 0.476263 0.059055
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = -810.96465595 eV
ML energy without entropy= -810.96465595 ML energy(sigma->0) = -810.96465595
RANDOM_SEED = 599167370 276690 0
mean value of Nose-termostat : 1.000 mean value of : 536.548
mean temperature /<1/S> : 536.548
--------------------------------------- Ionic step 401 -------------------------------------------
RANDOM_SEED = 599167370 277380 0
--------------------------------------- Ionic step 402 -------------------------------------------
RANDOM_SEED = 599167370 278070 0
--------------------------------------- Ionic step 403 -------------------------------------------
RANDOM_SEED = 599167370 278760 0
--------------------------------------- Ionic step 404 -------------------------------------------
RANDOM_SEED = 599167370 279450 0
--------------------------------------- Ionic step 405 -------------------------------------------
RANDOM_SEED = 599167370 280140 0
--------------------------------------- Ionic step 406 -------------------------------------------
RANDOM_SEED = 599167370 280830 0
--------------------------------------- Ionic step 407 -------------------------------------------
RANDOM_SEED = 599167370 281520 0
--------------------------------------- Ionic step 408 -------------------------------------------
RANDOM_SEED = 599167370 282210 0
--------------------------------------- Ionic step 409 -------------------------------------------
RANDOM_SEED = 599167370 282900 0
--------------------------------------- Ionic step 410 -------------------------------------------
RANDOM_SEED = 599167370 283590 0
--------------------------------------- Ionic step 411 -------------------------------------------
RANDOM_SEED = 599167370 284280 0
--------------------------------------- Ionic step 412 -------------------------------------------
RANDOM_SEED = 599167370 284970 0
--------------------------------------- Ionic step 413 -------------------------------------------
RANDOM_SEED = 599167370 285660 0
--------------------------------------- Ionic step 414 -------------------------------------------
RANDOM_SEED = 599167370 286350 0
--------------------------------------- Ionic step 415 -------------------------------------------
RANDOM_SEED = 599167370 287040 0
--------------------------------------- Ionic step 416 -------------------------------------------
RANDOM_SEED = 599167370 287730 0
--------------------------------------- Ionic step 417 -------------------------------------------
RANDOM_SEED = 599167370 288420 0
--------------------------------------- Ionic step 418 -------------------------------------------
RANDOM_SEED = 599167370 289110 0
--------------------------------------- Ionic step 419 -------------------------------------------
RANDOM_SEED = 599167370 289800 0
--------------------------------------- Ionic step 420 -------------------------------------------
RANDOM_SEED = 599167370 290490 0
--------------------------------------- Ionic step 421 -------------------------------------------
RANDOM_SEED = 599167370 291180 0
--------------------------------------- Ionic step 422 -------------------------------------------
RANDOM_SEED = 599167370 291870 0
--------------------------------------- Ionic step 423 -------------------------------------------
--------------------------------------------
Iteration 423( 1) number of electron 512.0000239 magnetization
--------------------------------------------
Iteration 423( 2) number of electron 512.0000239 magnetization
--------------------------------------------
Iteration 423( 3) number of electron 512.0000239 magnetization
--------------------------------------------
Iteration 423( 4) number of electron 511.9999933 magnetization
--------------------------------------------
Iteration 423( 5) number of electron 511.9999938 magnetization
--------------------------------------------
Iteration 423( 6) number of electron 511.9999943 magnetization
--------------------------------------------
Iteration 423( 7) number of electron 511.9999941 magnetization
--------------------------------------------
Iteration 423( 8) number of electron 511.9999941 magnetization
--------------------------------------------
Iteration 423( 9) number of electron 511.9999941 magnetization
--------------------------------------------
Iteration 423( 10) number of electron 511.9999941 magnetization
--------------------------------------------
Iteration 423( 11) number of electron 511.9999941 magnetization
--------------------------------------------
Iteration 423( 12) number of electron 511.9999941 magnetization
--------------------------------------------
Iteration 423( 13) number of electron 511.9999941 magnetization
--------------------------------------------
Iteration 423( 14) number of electron 511.9999941 magnetization
--------------------------------------------
Iteration 423( 15) number of electron 511.9999941 magnetization
--------------------------------------------
Iteration 423( 16) number of electron 511.9999941 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -3.5073868 -2.2900724 -9.8206576 -6.2188964 5.4579900 2.2518936
in kB -4.1750863 -2.7260324 -11.6902116 -7.4027847 6.4970250 2.6805855
external PRESSURE = -6.1971101 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.45 kB
total pressure = 0.25 kB
Total+kin. 2.050 2.845 -4.133 -6.848 5.703 2.381
energy-cutoff : 400.00
volume of cell : 1345.95
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71367 0.40027 0.99154 -0.958736 -1.080298 1.166150
2.34191 0.47108 6.31249 -2.047873 -0.152596 -2.643279
4.02221 2.59281 2.81321 0.394834 3.016590 -1.919378
1.60501 2.71197 4.47861 -1.625958 1.068562 -2.173638
4.97260 0.69775 7.88189 -0.743287 -1.550704 -2.084249
2.53210 0.64881 12.80657 -2.034339 -0.417834 -1.521076
4.12913 3.14589 9.14963 -1.032250 -1.495472 0.024877
1.77953 2.91385 10.98642 -2.498839 0.095292 -1.884489
4.43833 5.10397 1.04596 -1.444193 2.114434 -0.635137
1.98425 5.48891 5.72273 1.556340 -0.999140 -1.639649
3.73471 7.74317 2.47789 0.683643 0.952896 -0.530446
1.28852 7.73620 3.90540 -1.493635 1.159862 -1.667030
4.52844 5.68858 7.54896 1.282407 -3.461117 -1.239440
2.25270 5.56250 12.49596 -1.606442 -0.046400 -0.181797
3.99893 8.01816 9.09605 -1.073121 -0.431472 1.063332
1.54079 7.77671 10.80603 1.012128 1.835042 -1.961426
9.90170 0.38736 0.97254 1.243529 -0.820017 0.076387
7.47300 0.65182 6.26716 1.304332 0.860250 -0.426418
9.29331 2.93704 2.58440 3.016714 0.237155 -0.551567
6.92453 2.85390 4.24773 0.398648 -0.373738 -0.014547
10.08089 0.77187 7.81682 0.910503 0.511498 0.682141
7.62060 0.94905 12.71308 0.159082 -2.380463 -0.514744
9.28796 3.30459 9.25595 2.186066 -2.055385 -0.070362
6.81391 3.23812 10.83383 2.480233 -1.589514 -0.505723
9.52496 5.31552 0.69804 1.328062 0.412524 2.036739
7.14259 5.47776 5.83115 1.705034 -1.587970 -0.201222
8.75518 7.73920 2.36678 3.229026 1.363235 0.028684
6.40339 7.82606 4.11125 -0.599891 0.542675 -1.134771
9.80528 5.67792 7.47157 0.442187 -1.722866 1.690049
7.37638 5.61040 12.65587 -1.551125 -0.294478 -1.965394
9.30646 8.05784 9.16179 -1.183864 0.578367 -0.446083
6.72811 7.95021 10.75030 1.701501 -2.200761 -0.041057
4.18805 4.34835 2.41465 -0.409019 -2.796370 1.689112
2.05393 2.01384 5.81236 1.437424 -0.583393 2.031806
4.33610 1.96466 1.33077 0.262035 -0.946255 -0.356689
1.72959 4.37051 4.49265 0.469872 0.367719 1.434837
2.53057 2.15166 3.22242 -0.380356 0.539853 0.183856
0.61535 9.39285 0.10724 -0.669096 1.190888 -0.347606
3.20867 4.74271 -0.00938 1.591874 -0.592783 0.477060
4.30532 4.70604 8.90780 -0.011250 2.926264 -1.806139
2.54504 2.22509 12.25000 -0.254833 -1.175681 0.543986
4.76661 2.25096 7.90261 -0.935930 2.459631 0.664687
1.86851 4.51291 11.24392 1.070294 2.082986 1.569426
2.49031 2.74209 9.47737 1.928554 -0.058970 0.266358
0.80117 9.87707 6.99282 -1.084766 -0.089909 0.602492
3.46661 5.17836 6.38476 0.098108 0.654633 0.677135
4.15418 9.24750 1.94722 -0.131939 0.736689 -0.459257
2.11404 6.94665 5.00408 0.354153 -1.848686 1.772695
4.37324 6.77854 1.33581 0.175600 -2.271080 -0.660616
1.39330 9.27672 4.46366 0.453412 0.754149 0.986597
2.09564 7.67246 2.44265 -0.351795 -0.387910 1.085139
0.62707 4.98480 0.14229 0.726053 0.019685 -0.709032
3.53969 9.95100 12.76342 1.645655 0.638399 1.252239
4.14254 9.59029 8.73082 -0.191587 0.042735 1.234107
2.44501 7.10011 11.93827 -0.041517 -1.442427 0.953512
4.68725 7.26539 7.77839 -1.047762 0.088608 0.679559
1.65206 9.40903 11.00758 0.198731 0.683022 0.843376
2.40171 7.60248 9.36146 0.574399 -0.104231 -0.333219
0.91081 5.43310 6.87135 -0.250605 -0.866713 0.223837
3.35873 9.88084 6.26803 1.946654 -0.347791 0.550674
9.45920 4.52431 2.11870 0.251780 -1.300488 0.805583
7.50167 2.17691 5.69804 -0.526421 0.596356 -1.128924
9.89961 1.90363 1.44978 -0.125692 1.718671 -0.698976
7.10901 4.46931 4.47344 -0.490780 0.968763 1.257580
7.79064 2.55392 2.82147 -3.507793 -0.432171 1.657928
6.20405 0.19278 0.49082 0.248251 0.098594 1.012320
8.45936 4.54870 -0.19014 -0.565208 -0.381602 -0.766120
9.81520 4.79476 8.95543 -0.593025 1.949087 -2.154393
7.42732 2.39351 12.16285 -0.294272 1.981563 -1.906724
9.87054 2.36901 8.01935 0.066836 -0.096014 -0.300309
7.03425 4.73277 11.27731 0.195664 1.829310 0.643929
7.73291 2.88045 9.40826 -1.865855 0.948665 1.752849
6.02900 10.05951 7.01937 -1.044998 -0.165817 0.567138
8.68624 5.07325 6.48699 -1.864669 0.920711 -0.760154
9.19080 9.28817 1.89907 -1.500226 -1.297090 0.319584
7.01270 7.02203 5.35150 1.184976 -0.942535 1.348245
9.19801 6.86355 1.07613 -0.025096 -0.638408 -1.044664
6.56600 9.46662 4.52458 -0.282251 -2.638912 -1.833954
7.28781 7.29180 2.74889 -2.901684 1.287243 1.336473
5.83890 4.74125 0.35274 1.227789 0.398396 -0.602106
8.67916 10.33359 12.66437 0.674896 -0.016530 0.869317
9.35964 9.66402 8.72957 0.387372 -1.201328 1.231033
7.56835 7.09536 12.02074 -1.633766 0.691569 -0.209344
9.75714 7.22275 7.81802 -0.822482 1.516627 0.748885
6.72946 9.44999 11.18389 0.627293 2.929621 0.341240
7.72560 7.73269 9.44160 -1.142603 -0.094590 0.325225
6.03712 5.16698 6.96172 -1.093403 0.328770 0.337204
8.46200 9.96528 6.34336 0.307706 -0.734805 -1.145555
5.18031 2.23764 4.12455 0.956277 -0.275636 0.445510
5.14665 2.78990 10.60259 -0.350418 -0.076630 -1.998119
4.61202 7.31231 4.08770 1.578039 4.779458 -2.597979
4.94276 7.57551 10.60003 1.541953 -1.404133 -0.773972
10.19510 2.49548 4.11729 -0.480234 -0.717309 2.344315
10.19864 2.74031 10.75655 2.065033 0.146404 0.975632
9.86236 7.34306 3.80708 0.597491 -1.875961 -0.499846
10.17868 7.46133 10.66035 0.434461 0.172759 0.965761
10.14854 1.34241 4.35694 -0.135119 1.814486 -0.823818
4.74282 2.72551 5.02160 -0.064176 -0.646714 0.122738
10.15280 1.61767 10.87950 -0.544627 1.073162 0.241295
4.46910 3.18353 11.25846 -1.280091 1.520569 2.795648
9.71916 6.16649 3.77762 0.762808 1.848842 0.183825
4.21079 7.74279 4.95045 -0.858526 0.481589 1.462068
10.19746 6.36620 10.73913 -0.319909 -0.129069 -0.546725
4.59413 7.99333 11.49839 -0.893297 1.262291 1.248248
5.23762 1.10900 4.15099 -0.220251 0.917430 0.502402
9.60628 2.95360 5.02124 1.040423 -0.520542 -1.248660
5.03182 1.77124 10.76231 -0.051487 -2.499787 0.329912
9.80110 3.38558 11.58854 0.210781 -1.025608 0.001912
4.46574 6.34106 3.94911 -0.222925 -4.791655 0.299640
9.59112 7.62991 4.82034 -0.708709 0.310473 0.249889
4.88610 6.52189 10.88673 -0.371861 -0.569276 -0.655942
9.72043 7.77598 11.63965 0.135477 0.190504 -0.888599
-----------------------------------------------------------------------------------
total drift: 0.026530 -0.029478 0.003816
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.7721296091 eV
energy without entropy= -810.8392464098 energy(sigma->0) = -810.79450188
d Force = 0.8376027E-02[-0.180E+02, 0.181E+02] d Energy = 0.2828842E+00-0.275E+00
d Force =-0.7150320E+02[-0.125E+02,-0.131E+03] d Ewald =-0.1253643E+03 0.539E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 292560 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 424 -------------------------------------------
RANDOM_SEED = 599167370 293250 0
--------------------------------------- Ionic step 425 -------------------------------------------
RANDOM_SEED = 599167370 293940 0
--------------------------------------- Ionic step 426 -------------------------------------------
RANDOM_SEED = 599167370 294630 0
--------------------------------------- Ionic step 427 -------------------------------------------
RANDOM_SEED = 599167370 295320 0
--------------------------------------- Ionic step 428 -------------------------------------------
RANDOM_SEED = 599167370 296010 0
--------------------------------------- Ionic step 429 -------------------------------------------
RANDOM_SEED = 599167370 296700 0
--------------------------------------- Ionic step 430 -------------------------------------------
RANDOM_SEED = 599167370 297390 0
--------------------------------------- Ionic step 431 -------------------------------------------
RANDOM_SEED = 599167370 298080 0
--------------------------------------- Ionic step 432 -------------------------------------------
RANDOM_SEED = 599167370 298770 0
--------------------------------------- Ionic step 433 -------------------------------------------
--------------------------------------------
Iteration 433( 1) number of electron 511.9999941 magnetization
--------------------------------------------
Iteration 433( 2) number of electron 511.9999941 magnetization
--------------------------------------------
Iteration 433( 3) number of electron 511.9999941 magnetization
--------------------------------------------
Iteration 433( 4) number of electron 512.0000191 magnetization
--------------------------------------------
Iteration 433( 5) number of electron 512.0000191 magnetization
--------------------------------------------
Iteration 433( 6) number of electron 512.0000192 magnetization
--------------------------------------------
Iteration 433( 7) number of electron 512.0000192 magnetization
--------------------------------------------
Iteration 433( 8) number of electron 512.0000192 magnetization
--------------------------------------------
Iteration 433( 9) number of electron 512.0000192 magnetization
--------------------------------------------
Iteration 433( 10) number of electron 512.0000192 magnetization
--------------------------------------------
Iteration 433( 11) number of electron 512.0000192 magnetization
--------------------------------------------
Iteration 433( 12) number of electron 512.0000192 magnetization
--------------------------------------------
Iteration 433( 13) number of electron 512.0000192 magnetization
--------------------------------------------
Iteration 433( 14) number of electron 512.0000192 magnetization
--------------------------------------------
Iteration 433( 15) number of electron 512.0000192 magnetization
--------------------------------------------
Iteration 433( 16) number of electron 512.0000192 magnetization
--------------------------------------------
Iteration 433( 17) number of electron 512.0000192 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -22.0217410 -12.0651272 -12.0941247 -3.7772669 18.2796773 -8.3406799
in kB -26.1661104 -14.3357171 -14.3701718 -4.4881276 21.7198111 -9.9103495
external PRESSURE = -18.2906664 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.23 kB
total pressure = -11.06 kB
Total+kin. -18.922 -7.433 -6.825 -4.967 20.677 -10.217
energy-cutoff : 400.00
volume of cell : 1348.41
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65089 0.34858 0.99872 0.674835 0.326952 0.974386
2.36697 0.46006 6.27138 -1.683958 0.333441 1.147601
4.00747 2.68159 2.82086 1.900776 -1.014355 1.169504
1.54846 2.70378 4.37426 -0.144329 -0.483825 3.136902
4.91258 0.62825 7.85931 0.565101 0.559219 1.489220
2.46640 0.62591 12.80049 0.732552 0.278302 -1.413045
4.07367 3.11599 9.22867 0.114492 1.513226 0.217652
1.71232 2.99727 11.00466 0.935721 -0.381719 0.295184
4.43421 5.13097 1.03366 1.610949 -1.846740 0.276218
2.01557 5.46542 5.70354 -0.937693 0.579911 0.573910
3.83715 7.71664 2.43130 -0.995386 -0.011116 -0.522989
1.25229 7.81632 3.95039 0.004066 -1.240910 0.141268
4.54355 5.54887 7.34067 -1.394245 1.666148 3.700614
2.13946 5.55381 12.56935 3.523854 -0.615941 -0.551398
3.96772 7.96692 9.08188 1.999289 -0.262093 0.465982
1.60423 7.82610 10.73092 -0.570797 -0.219878 1.903571
9.90254 0.26800 0.99965 -1.267871 2.111073 0.189981
7.50770 0.65836 6.21517 -0.014460 0.126557 0.323882
9.40373 2.89653 2.54838 -2.608422 -2.580969 0.995751
6.98813 2.85422 4.19976 -2.166009 0.178120 2.102548
10.14301 0.71846 7.88599 -0.851676 -0.572988 0.183209
7.60896 0.93318 12.71646 0.419449 0.313235 0.382353
9.33787 3.20348 9.32359 0.044938 2.167853 -0.285991
6.84952 3.14933 10.78439 -1.783298 1.671210 0.336287
9.52313 5.38054 0.80333 -0.440727 -2.687412 -0.296100
7.15461 5.35398 5.84581 0.317065 0.870468 0.538557
8.75142 7.76546 2.46330 -0.625754 -1.099860 0.467908
6.44219 7.80040 4.14798 -0.352895 -0.323840 0.591783
9.79966 5.62738 7.52983 0.684699 2.584797 -2.138691
7.34484 5.62276 12.57461 -0.590298 -1.498834 0.397185
9.28848 8.08615 9.23318 -0.332329 -0.585647 -1.563170
6.82056 7.84709 10.72245 -1.913652 2.763450 2.725938
4.11824 4.23710 2.48307 0.734443 2.571876 -1.720111
2.01177 2.02122 5.96066 0.305920 0.908643 -2.210895
4.29742 1.88670 1.45001 0.406452 -0.986637 -1.688589
1.68040 4.33904 4.61619 -0.449141 -1.293808 -1.023220
2.49349 2.19885 3.16101 -0.768769 0.269881 0.637616
0.52643 9.43871 0.04971 1.771656 -0.493874 -0.271933
3.21482 4.70906 0.06565 -1.029310 -0.140555 -0.871190
4.23406 4.79399 8.81249 -0.570658 -1.859758 -0.432427
2.50708 2.18761 12.29419 -1.370846 0.472622 -0.581638
4.63325 2.23380 7.93896 -0.376512 0.741339 0.900482
1.93316 4.58294 11.27189 0.456613 0.614989 1.085397
2.49575 2.68135 9.59364 0.628574 0.233985 -0.356706
0.77175 9.72221 6.97973 0.929944 0.613911 -0.725418
3.50152 5.18142 6.20539 0.633016 -0.602256 -0.091563
4.12570 9.24655 1.93612 -0.716565 -0.676864 -0.011172
2.04053 6.94954 5.09917 -0.086583 0.252985 -0.586097
4.59503 6.71367 1.32407 -1.579382 0.329989 0.323931
1.47937 9.32331 4.45550 0.147838 0.659192 -0.485446
2.07719 7.54812 2.53049 1.634686 0.140089 0.157065
0.58901 5.03635 0.14279 -1.742486 -0.050039 1.689357
3.57899 9.92708 12.70092 -1.216267 0.685628 0.771475
4.17227 9.57557 8.81249 0.060783 0.368397 -0.901993
2.41162 7.01229 11.99823 -0.684293 2.510097 -1.905650
4.52668 7.21282 7.70858 -0.762233 -1.252010 0.221353
1.65062 9.47608 10.93620 -0.145765 -0.638802 1.257804
2.37732 7.75483 9.34445 0.397237 -1.285142 -1.247877
0.94530 5.56691 6.90133 -1.021106 -1.688874 0.330490
3.41645 9.82520 6.26295 -1.653901 -0.869836 -1.573766
9.51218 4.39787 2.12804 0.669363 2.314001 -0.390042
7.51438 2.20605 5.65028 0.306247 -0.660309 -0.161633
9.91157 1.88912 1.39005 -0.094606 -0.467347 -0.609940
7.07686 4.46377 4.47560 -0.191116 1.023260 0.780580
7.66995 2.57156 2.81815 3.087516 -0.261798 -1.805709
6.20595 0.19084 0.59396 1.280475 0.619093 -1.061678
8.44766 4.66213 -0.19551 0.953747 0.264093 -0.093118
9.77122 4.80861 8.86623 -0.860218 -2.383343 1.907763
7.46313 2.46222 12.05631 1.638795 -3.005248 3.113590
9.77316 2.30882 8.07441 1.242075 -1.036494 -0.644555
6.95223 4.72553 11.28601 0.119081 0.191915 -1.118917
7.71089 2.87084 9.46661 1.467468 0.669649 -0.911565
5.97251 10.08902 6.95890 1.104970 0.126203 -0.769142
8.59616 5.05134 6.54914 0.710148 0.438625 0.032753
9.09183 9.23476 1.92139 -0.185901 0.899494 -0.170140
7.01014 6.96110 5.46281 0.556184 -0.428683 -0.749749
9.12040 6.85020 1.18435 0.229573 0.237131 -0.602068
6.54750 9.36618 4.49315 1.147809 1.246548 0.573114
7.08247 7.49191 2.67817 2.736875 0.439892 0.297697
5.98015 4.74082 0.38713 -2.860360 0.283185 1.386941
8.74248 10.24775 12.62966 -1.005803 0.641333 0.933047
9.47071 9.68264 8.91355 -0.016630 0.514362 -1.329989
7.39906 7.15227 12.13499 -0.023754 1.340356 -1.368106
9.65524 7.26488 7.81225 -0.665405 -0.116001 1.409565
6.83331 9.54509 11.11118 -0.182860 -2.046851 -1.310764
7.66349 7.79236 9.39466 1.072207 -0.696192 -0.808348
6.01076 5.15334 7.01976 2.816007 -1.058529 -1.874670
8.56318 10.02053 6.20552 0.172776 -0.597133 0.514324
5.27974 2.18086 4.21273 -1.592641 -0.606586 -0.029548
5.11891 2.61478 10.69560 -0.070529 -1.251973 -1.701360
4.75473 7.36204 3.95355 -2.142961 -0.604821 0.595731
5.01806 7.56652 10.64216 -0.917370 -1.909114 -2.052905
10.16092 2.41385 4.15182 -0.635153 0.193946 1.180097
10.30711 2.89842 10.81371 -0.578337 -2.776593 2.215977
9.85487 7.36935 3.94001 0.490190 -1.721118 -2.193888
10.20455 7.44501 10.71094 1.347257 -0.461311 -3.539720
9.94594 1.31257 4.26548 0.575610 0.737477 -0.246730
4.86791 2.13578 5.30287 0.468733 0.368241 -1.807213
10.38536 1.67658 10.65117 -0.663005 2.240043 1.034288
4.77274 2.67379 11.70770 -0.728116 0.679856 0.650549
10.08817 6.20284 3.88090 -0.845655 1.937647 0.191160
4.13203 7.56664 4.83428 0.270067 0.217554 0.087971
9.94649 6.38808 10.53362 0.731911 -0.232991 0.221599
4.65543 8.14992 11.43459 -0.596106 1.477703 1.258811
5.55974 1.11683 3.96229 -0.575664 0.513034 0.177091
9.61311 2.85485 5.07099 0.797286 -0.259892 -1.267481
5.08748 1.48027 10.52886 0.331522 1.077587 0.135146
9.78200 3.20479 11.86155 1.022185 -0.963610 -2.300643
4.85473 6.27523 3.95575 -0.318805 -0.625919 -0.097920
9.13507 7.56279 4.71750 0.452184 0.179294 1.362450
4.64220 6.57701 10.99003 0.628240 -0.012434 -0.477640
9.77740 7.70160 11.59575 -1.444197 1.155966 2.800534
-----------------------------------------------------------------------------------
total drift: 0.018634 -0.003802 0.010883
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.6612499695 eV
energy without entropy= -810.7305562097 energy(sigma->0) = -810.68435205
d Force =-0.3930385E+00[-0.166E+02, 0.158E+02] d Energy =-0.1108796E+00-0.282E+00
d Force = 0.4257446E+02[ 0.247E+02, 0.605E+02] d Ewald = 0.2918299E+02 0.134E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 299460 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 434 -------------------------------------------
RANDOM_SEED = 599167370 300150 0
--------------------------------------- Ionic step 435 -------------------------------------------
RANDOM_SEED = 599167370 300840 0
--------------------------------------- Ionic step 436 -------------------------------------------
RANDOM_SEED = 599167370 301530 0
--------------------------------------- Ionic step 437 -------------------------------------------
RANDOM_SEED = 599167370 302220 0
--------------------------------------- Ionic step 438 -------------------------------------------
RANDOM_SEED = 599167370 302910 0
--------------------------------------- Ionic step 439 -------------------------------------------
RANDOM_SEED = 599167370 303600 0
--------------------------------------- Ionic step 440 -------------------------------------------
RANDOM_SEED = 599167370 304290 0
--------------------------------------- Ionic step 441 -------------------------------------------
RANDOM_SEED = 599167370 304980 0
--------------------------------------- Ionic step 442 -------------------------------------------
RANDOM_SEED = 599167370 305670 0
--------------------------------------- Ionic step 443 -------------------------------------------
--------------------------------------------
Iteration 443( 1) number of electron 512.0000192 magnetization
--------------------------------------------
Iteration 443( 2) number of electron 512.0000192 magnetization
--------------------------------------------
Iteration 443( 3) number of electron 512.0000192 magnetization
--------------------------------------------
Iteration 443( 4) number of electron 511.9999770 magnetization
--------------------------------------------
Iteration 443( 5) number of electron 511.9999769 magnetization
--------------------------------------------
Iteration 443( 6) number of electron 511.9999769 magnetization
--------------------------------------------
Iteration 443( 7) number of electron 511.9999770 magnetization
--------------------------------------------
Iteration 443( 8) number of electron 511.9999770 magnetization
--------------------------------------------
Iteration 443( 9) number of electron 511.9999770 magnetization
--------------------------------------------
Iteration 443( 10) number of electron 511.9999770 magnetization
--------------------------------------------
Iteration 443( 11) number of electron 511.9999770 magnetization
--------------------------------------------
Iteration 443( 12) number of electron 511.9999770 magnetization
--------------------------------------------
Iteration 443( 13) number of electron 511.9999770 magnetization
--------------------------------------------
Iteration 443( 14) number of electron 511.9999770 magnetization
--------------------------------------------
Iteration 443( 15) number of electron 511.9999770 magnetization
--------------------------------------------
Iteration 443( 16) number of electron 511.9999770 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -20.2789723 -22.3907955 2.5133755 3.5088138 18.4771597 0.1464663
in kB -24.0828224 -26.5907731 2.9848246 4.1669834 21.9430328 0.1739399
external PRESSURE = -15.8962569 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.74 kB
total pressure = -9.16 kB
Total+kin. -17.779 -19.808 10.105 4.822 23.165 0.455
energy-cutoff : 400.00
volume of cell : 1349.12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71071 0.27328 1.05872 0.301168 2.618138 -1.925314
2.28564 0.44933 6.36684 1.322951 -0.991365 -0.796950
4.05183 2.63786 2.82902 -1.092644 2.002774 -2.163518
1.54776 2.62214 4.50086 -0.864175 2.055577 -1.627314
4.87105 0.62442 7.86601 -0.373942 1.851844 0.242907
2.45228 0.67923 12.78511 -0.411590 -0.848736 1.354346
4.09283 3.13188 9.27184 -0.090369 -3.349014 0.545646
1.74254 3.02338 11.03331 1.002963 1.251005 -1.792419
4.43795 5.04410 1.02014 -1.404024 0.731814 0.077967
1.99418 5.48086 5.67090 1.321963 -1.264640 2.233871
3.82495 7.73261 2.47244 1.545491 -1.841332 -0.045890
1.27551 7.81641 3.96808 1.009514 0.315235 -0.823059
4.52023 5.53089 7.43884 2.920288 -0.619722 1.484287
2.16436 5.60523 12.63864 0.816229 1.498537 -0.343663
3.98430 7.94265 9.10133 0.244791 -0.565364 0.214234
1.57554 7.84603 10.73672 -2.591713 0.708898 -1.773350
9.90756 0.27050 1.01759 1.152334 0.920601 0.851631
7.51883 0.65876 6.21888 0.830987 -1.728651 0.439837
9.28531 2.73943 2.50947 5.133329 1.147986 0.519116
6.92693 2.80533 4.27021 -1.498215 1.024991 -1.976389
10.09590 0.62892 7.89235 0.658035 -0.069826 -0.605601
7.64960 0.94844 12.74589 0.549964 -1.367051 -1.756593
9.38708 3.13915 9.43163 0.022262 -0.241237 -1.208807
6.77266 3.19369 10.93070 -0.623496 -0.645918 -0.582940
9.44245 5.23412 0.87709 2.793766 2.412813 -1.470675
7.21448 5.28266 5.83381 -0.027368 1.687933 0.607860
8.73519 7.72069 2.53653 3.137783 1.370781 -2.991217
6.45654 7.74919 4.13718 -2.326737 0.430520 3.219136
9.80458 5.60931 7.49572 0.089421 -0.420163 1.322369
7.27743 5.62708 12.59818 0.821209 1.135715 0.457284
9.17009 7.96944 9.15303 -0.153036 1.298239 -0.439279
6.79355 7.94083 10.72387 -0.829977 -1.273081 0.515918
4.20194 4.28072 2.40034 0.147244 -2.005275 1.250699
1.99932 1.95591 5.87759 0.649958 0.451236 1.687444
4.30886 1.85348 1.39708 0.466778 -0.788561 0.094506
1.63954 4.26507 4.68390 0.011615 0.938996 0.229306
2.48954 2.39360 3.23003 1.139687 -0.787590 -0.746589
0.56266 9.28424 0.11448 0.545530 1.417655 -1.165477
3.13022 4.57265 0.06955 2.168429 0.818190 0.228678
4.24970 4.62814 8.82606 0.506881 2.879528 -0.749196
2.43834 2.21941 12.25313 0.038836 -0.620107 1.123893
4.49811 2.25091 7.98898 0.649597 -1.740508 -0.947750
1.98249 4.64639 11.37022 -0.275964 -1.475906 -1.128529
2.53634 2.70186 9.54408 -1.605330 0.835400 2.145171
0.83194 9.63181 7.05843 -1.283326 1.027068 -0.572450
3.59204 5.20939 6.25200 -3.880784 -1.078403 -2.678754
4.23946 9.20063 1.92196 -0.184637 -1.074955 1.732150
2.09502 6.99868 5.15699 -1.089402 -0.081991 -0.789421
4.43214 6.63434 1.39601 -0.510684 0.255197 -0.800199
1.60919 9.40383 4.40685 -1.323393 -1.730875 -0.403177
2.24309 7.64045 2.56594 -3.303193 -0.148361 1.220589
0.63136 5.09688 0.25935 -2.513409 -0.134857 1.015763
3.50048 10.00611 12.79607 0.339609 0.021629 0.409293
4.21114 9.55369 8.81837 0.186998 -0.425278 -0.809598
2.29594 7.14856 11.96274 0.780451 -1.849906 1.598514
4.25512 7.12795 7.69180 1.205952 -0.347516 0.623269
1.57935 9.45011 11.03298 0.276462 0.292716 -0.589913
2.37995 7.64518 9.31041 -0.124692 -0.073562 0.828866
0.91786 5.48479 6.91749 0.811997 -0.760636 -0.717957
3.40814 9.76113 6.20277 -1.287245 0.183735 0.132866
9.65668 4.40539 2.20640 -1.548569 -2.549472 1.285018
7.53617 2.08952 5.55130 0.889259 1.405196 0.519083
9.92732 1.92640 1.21415 -0.584025 0.046047 0.817025
6.94637 4.47897 4.48680 0.539043 -2.587405 -1.331796
7.80379 2.43356 2.86212 -3.775667 0.185470 1.162266
6.28488 0.20760 0.55088 -1.635582 -0.293680 0.470338
8.83318 5.30711 13.04976 -1.003334 -1.005092 -0.008659
9.72661 4.64078 8.85846 0.153377 1.139744 -0.337332
7.55865 2.44775 12.16050 -0.011172 -0.127605 0.235725
9.81883 2.22041 8.08302 0.178957 0.128370 0.805400
6.84898 4.78519 11.31193 -0.358853 -0.655975 -0.776327
7.71694 2.98270 9.57874 0.631591 0.050892 0.506119
6.38685 0.59482 7.34509 0.373424 -0.374586 0.915536
8.66469 5.04742 6.50032 0.350823 -0.373494 -0.440561
9.07032 9.25757 1.92875 -0.085905 -0.569405 0.678914
7.13104 6.83458 5.36985 -0.020074 1.318342 -1.153558
9.08223 6.81770 1.18135 -0.172336 -0.851794 0.954724
6.62328 9.33305 4.56036 -0.027514 -0.780632 -0.550043
7.17994 7.73782 2.72719 -1.157669 -1.176167 -0.635234
5.93699 4.75703 0.45629 0.133296 -0.013579 -0.658352
8.67179 10.32084 12.75725 -0.051903 -0.695293 -0.522895
9.48497 9.64256 8.84636 -1.284169 -2.421769 1.128119
7.38365 7.18047 12.08665 -0.502906 -0.028307 -0.247386
9.57438 7.20537 7.79707 0.026776 -0.815287 -0.337552
6.98705 9.50844 10.98759 -0.201474 2.362643 1.243622
7.54607 7.64047 9.29336 0.287511 0.238780 0.563372
6.05114 5.00465 6.88471 -2.095611 0.586574 1.894073
8.55632 9.85846 6.20036 0.242169 0.262246 0.775392
5.13369 2.24654 4.16241 1.783226 -1.514240 1.300563
5.02127 2.39820 10.74604 2.502899 -0.042253 1.278920
4.64627 7.34106 4.03999 -0.594104 -0.582595 3.610973
5.02207 7.44359 10.61355 -1.739064 -0.628536 -0.188221
10.23308 2.33250 4.10074 1.366849 -0.591096 -1.643900
10.37693 2.82355 11.02904 -2.294113 -0.825773 -0.213823
9.81355 7.33796 3.98456 0.801742 2.777104 0.129433
10.03066 7.51941 10.67051 4.429106 -2.435878 -1.145341
0.08020 1.08911 4.24216 -1.191536 -0.018986 -0.013494
4.68472 2.47656 5.14227 -0.006393 0.460457 -0.038846
10.25637 1.70935 11.41142 -0.175115 2.204730 -0.683398
4.36058 2.71489 11.58532 0.826142 -0.117508 0.110948
9.73771 6.27481 4.06165 0.262395 -1.044211 0.617313
3.96311 7.69771 5.00487 2.137299 0.168641 -2.305805
10.29890 6.41587 10.98686 -1.685874 1.810943 -0.483703
4.46659 8.04353 11.35391 0.271607 0.364495 0.298162
5.18282 1.11759 4.23009 0.049907 0.707930 -0.269476
9.82794 2.78962 4.95689 -1.438800 0.181357 1.457518
5.40340 1.23100 11.01780 -1.618344 2.853206 -1.472245
9.86893 3.60936 11.69767 0.647242 -1.270751 -0.219062
4.60513 6.26375 4.46461 -0.021583 0.930096 -1.635241
9.39364 7.92192 4.87891 0.383198 -1.015290 -0.739765
4.70504 6.39972 11.00010 0.854074 1.184837 -0.986288
9.66828 8.19662 11.36754 -0.810177 0.833740 2.281059
-----------------------------------------------------------------------------------
total drift: -0.038828 0.029544 -0.013256
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -809.8134553670 eV
energy without entropy= -809.8648628027 energy(sigma->0) = -809.83059118
d Force =-0.1372111E+01[-0.198E+02, 0.171E+02] d Energy =-0.8477946E+00-0.524E+00
d Force =-0.6177882E+02[-0.669E+02,-0.567E+02] d Ewald =-0.6454173E+02 0.276E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 306360 0
maximum distance moved by ions : 0.17E-01
--------------------------------------- Ionic step 444 -------------------------------------------
RANDOM_SEED = 599167370 307050 0
--------------------------------------- Ionic step 445 -------------------------------------------
RANDOM_SEED = 599167370 307740 0
--------------------------------------- Ionic step 446 -------------------------------------------
RANDOM_SEED = 599167370 308430 0
--------------------------------------- Ionic step 447 -------------------------------------------
RANDOM_SEED = 599167370 309120 0
--------------------------------------- Ionic step 448 -------------------------------------------
RANDOM_SEED = 599167370 309810 0
--------------------------------------- Ionic step 449 -------------------------------------------
RANDOM_SEED = 599167370 310500 0
--------------------------------------- Ionic step 450 -------------------------------------------
RANDOM_SEED = 599167370 311190 0
--------------------------------------- Ionic step 451 -------------------------------------------
RANDOM_SEED = 599167370 311880 0
--------------------------------------- Ionic step 452 -------------------------------------------
RANDOM_SEED = 599167370 312570 0
--------------------------------------- Ionic step 453 -------------------------------------------
--------------------------------------------
Iteration 453( 1) number of electron 511.9999770 magnetization
--------------------------------------------
Iteration 453( 2) number of electron 511.9999770 magnetization
--------------------------------------------
Iteration 453( 3) number of electron 511.9999770 magnetization
--------------------------------------------
Iteration 453( 4) number of electron 511.9999666 magnetization
--------------------------------------------
Iteration 453( 5) number of electron 511.9999667 magnetization
--------------------------------------------
Iteration 453( 6) number of electron 511.9999668 magnetization
--------------------------------------------
Iteration 453( 7) number of electron 511.9999668 magnetization
--------------------------------------------
Iteration 453( 8) number of electron 511.9999668 magnetization
--------------------------------------------
Iteration 453( 9) number of electron 511.9999668 magnetization
--------------------------------------------
Iteration 453( 10) number of electron 511.9999668 magnetization
--------------------------------------------
Iteration 453( 11) number of electron 511.9999668 magnetization
--------------------------------------------
Iteration 453( 12) number of electron 511.9999668 magnetization
--------------------------------------------
Iteration 453( 13) number of electron 511.9999668 magnetization
--------------------------------------------
Iteration 453( 14) number of electron 511.9999668 magnetization
--------------------------------------------
Iteration 453( 15) number of electron 511.9999668 magnetization
--------------------------------------------
Iteration 453( 16) number of electron 511.9999668 magnetization
--------------------------------------------
Iteration 453( 17) number of electron 511.9999668 magnetization
--------------------------------------------
Iteration 453( 18) number of electron 511.9999668 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -14.0798777 -2.3766048 -2.9177075 -4.5177949 9.0180006 -15.5904217
in kB -16.7383950 -2.8253477 -3.4686197 -5.3708305 10.7207505 -18.5341551
external PRESSURE = -7.6774541 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.28 kB
total pressure = -0.40 kB
Total+kin. -10.465 6.304 2.968 -5.125 11.417 -17.964
energy-cutoff : 400.00
volume of cell : 1347.71
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72241 0.38876 1.11577 0.739363 -3.890527 0.334433
2.29507 0.41704 6.27799 -1.628288 1.355501 -1.523544
4.10007 2.76084 2.79576 -0.143432 -0.871417 0.905081
1.53981 2.74918 4.45520 -1.345403 -2.474386 0.543407
4.80915 0.67597 7.88851 2.458437 -2.456001 -2.582934
2.42670 0.67074 12.88507 1.143491 -0.153016 -1.546517
4.04604 3.04639 9.29122 0.526556 2.443369 0.191640
1.78307 3.04254 11.00603 -1.432090 -1.079420 1.150131
4.42090 5.00495 1.07276 -0.529327 2.750959 -1.834953
2.07852 5.45007 5.75968 0.686216 -2.117572 -1.095318
3.81277 7.64220 2.55954 -1.363863 2.428426 -1.725379
1.33423 7.76484 4.01232 -2.129103 0.885849 -2.760888
4.54783 5.51602 7.48359 -0.002609 -0.377655 1.112056
2.22058 5.70244 12.67443 -0.467449 -3.655215 -0.638675
4.01643 7.94774 9.15677 -1.575352 0.116366 0.751989
1.41785 7.86352 10.63929 1.990911 1.124808 2.469620
9.95753 0.24407 1.12038 -0.144486 2.853001 -1.677725
7.65399 0.45344 6.26221 -4.601399 3.332507 -0.082228
9.38165 2.66764 2.58502 -0.931350 1.176701 0.093544
6.84282 2.70578 4.29574 2.798962 0.321136 -0.451908
10.12350 0.52428 7.85247 0.039681 0.541999 2.931531
7.67342 0.90008 12.76614 0.358988 -2.194231 0.839623
9.43405 3.07821 9.43497 -0.731478 0.962794 -1.695369
6.82552 3.17169 11.01764 0.159261 0.179596 -0.322360
9.50989 5.17106 0.83319 -2.287429 -2.240733 2.744021
7.22736 5.27511 5.84244 0.893294 -1.370054 -1.601836
8.82370 7.65469 2.44549 -1.432001 0.398752 0.389039
6.39909 7.58920 4.20626 0.603736 3.080808 -1.156021
9.95074 5.48348 7.47082 -5.373517 1.493495 0.937401
7.24575 5.58025 12.64780 2.703444 1.045506 -1.831977
9.14046 7.89157 9.13318 -1.374865 0.203057 0.307954
6.71057 7.87534 10.70454 2.516871 0.529610 1.129158
4.33426 4.33324 2.47220 -0.450872 -1.577629 1.880520
1.98259 1.99644 5.89656 0.493899 0.185670 -0.421674
4.43300 1.88266 1.47374 -0.462688 1.896488 -0.076849
1.62467 4.31263 4.66546 0.136406 2.375148 0.552336
2.55213 2.45908 3.23088 0.380322 -0.345967 -0.757108
0.57292 9.38336 0.13173 -0.521212 -0.165023 0.519215
3.27106 4.51897 -0.00724 -0.715122 1.236574 0.124365
4.26676 4.71314 8.90361 -0.063773 -1.308161 -0.611042
2.42253 2.21038 12.35908 -0.563445 0.874911 -0.990596
4.53971 2.21024 7.94230 -1.025174 2.864442 1.631437
2.05583 4.61218 11.30077 -0.071965 1.481803 1.984229
2.40785 2.74623 9.50842 1.659873 -0.123354 0.274286
0.76717 9.70286 6.97303 1.129963 -0.284938 -0.822738
3.55466 5.02981 6.29140 -0.655575 0.342145 -0.066655
4.47092 9.02992 1.90960 -1.890569 0.543024 0.628916
2.06005 6.89588 5.11865 0.465037 -0.109945 0.940586
4.29870 6.59359 1.44835 -0.256706 -1.264903 -0.905333
1.52873 9.32794 4.34683 0.187054 0.961927 1.644535
2.04751 7.65698 2.55772 3.000456 -0.791782 -0.291160
0.58543 5.12317 0.33621 4.082339 -0.210179 -1.935165
3.09850 9.46898 -0.38396 0.125499 0.172175 -0.074193
4.16616 9.54771 8.79828 -0.144974 -0.076105 -0.155543
2.24479 7.09791 11.97153 -0.387249 1.970524 -1.132515
4.31724 7.10771 7.82976 0.884310 -1.123143 -1.479696
1.61811 9.48450 11.03037 -0.115601 -0.896454 0.070663
2.38918 7.64151 9.38743 0.623222 -0.171806 -0.763879
0.98460 5.39621 6.88289 1.437457 -0.334916 0.423705
3.32773 9.79766 6.18911 1.131022 -0.433613 1.148890
9.56944 4.29462 2.36012 -0.132576 0.613876 -2.452469
7.57369 2.01693 5.62580 0.407005 -0.401982 -0.090507
9.89322 1.93445 1.18689 0.081013 -0.888106 1.388471
6.96664 4.36468 4.41507 -0.040819 0.158732 2.339430
7.74248 2.44248 2.88738 -0.105310 -0.525870 0.465633
6.19267 0.15754 0.51790 0.863244 0.285198 -1.414697
8.85073 5.18686 13.02170 -1.126544 -0.519280 0.466187
9.76963 4.61955 8.80903 0.192870 -1.118618 1.099311
7.59663 2.41865 12.28263 -0.309828 1.030317 -0.811338
9.84023 2.08810 8.14418 -0.151741 0.957934 0.703429
6.76549 4.80830 11.28437 -0.084857 -1.418571 0.707871
7.79913 3.02561 9.71208 0.190496 -0.404743 -0.506966
6.35034 0.54387 7.33042 0.569782 -0.685284 0.724633
8.71498 4.92443 6.44072 0.736527 0.610565 0.490057
9.17392 9.20545 1.97776 -0.542083 -1.380947 1.675215
7.25781 6.77004 5.26025 0.310884 -0.063956 1.104735
8.89125 6.57533 1.23443 0.305724 1.632323 0.263041
6.62130 9.21609 4.63021 -0.352457 -2.290423 -1.377704
7.19244 7.59548 2.79156 0.831459 -0.528265 -0.485304
5.88972 4.81576 0.45281 0.174715 -0.366507 0.262246
8.32630 9.64440 -0.43092 -1.119136 -0.401499 -1.420010
9.39856 9.48064 8.82332 -0.488210 -0.161606 -0.161384
7.46809 7.07062 11.99007 -1.307787 0.606382 0.013304
9.59354 7.13509 7.81165 1.030038 -2.836326 -1.608685
7.08540 9.45928 11.04176 -0.519285 0.540475 0.094530
7.49459 7.44475 9.29271 0.858395 1.073734 0.883229
5.99747 5.16798 6.87780 0.468745 -0.179727 0.511329
8.59111 9.69019 6.28824 0.762837 -0.794828 -0.326536
5.15589 2.22225 4.17472 -1.838797 -1.473169 -0.529942
5.09605 2.55207 10.84305 -1.512015 -1.289049 -2.636263
4.59471 7.42061 4.16777 -0.447471 -0.762601 1.957725
4.99577 7.46537 10.60907 -1.381276 -1.185561 0.844219
10.18556 2.14113 4.16429 4.251392 -1.694515 -3.520301
10.30573 2.79399 10.97374 1.935206 -1.512051 1.726458
9.90382 7.47272 3.89585 0.907213 4.219480 -0.304959
10.09928 7.49137 10.64547 -0.683470 -2.566960 -1.095708
10.37328 0.99831 4.06680 -0.601962 1.712585 0.666490
4.61640 2.70163 4.96482 -0.249683 0.626033 1.260336
10.07195 1.76880 11.47343 0.483723 1.295818 -1.211188
4.44319 2.66015 11.74407 0.588557 -0.190109 -0.458305
9.93589 6.56552 4.27863 -0.554744 -4.912195 1.808215
4.31251 8.09653 5.05651 -0.020991 -0.653687 -1.407246
9.95940 6.32519 10.75106 0.208111 2.082504 0.257668
4.40354 7.78710 11.55408 0.985057 -0.714677 -1.228061
4.85954 1.14118 4.30193 0.782495 0.631653 -0.146458
9.58207 2.48437 4.89474 -2.134124 0.631084 2.892249
4.96023 1.47187 10.33739 0.840785 1.327181 2.135296
10.13044 3.45725 11.82563 -0.991348 0.499187 -0.111065
4.24852 6.40548 4.47554 0.572090 0.327406 -0.086410
9.49099 8.12620 4.71283 -0.042433 -0.397402 -0.523081
5.14673 6.31033 10.51851 -0.834134 1.429972 0.399986
9.56640 8.08303 11.36545 -0.278162 0.041436 1.156854
-----------------------------------------------------------------------------------
total drift: 0.024822 0.046290 0.026093
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -809.8643840367 eV
energy without entropy= -809.9406144285 energy(sigma->0) = -809.88979417
d Force = 0.2360804E+00[-0.181E+02, 0.185E+02] d Energy = 0.5092867E-01 0.185E+00
d Force =-0.1091341E+02[-0.169E+02,-0.498E+01] d Ewald =-0.9932162E+01-0.981E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 313260 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 454 -------------------------------------------
--------------------------------------------
Iteration 454( 1) number of electron 511.9999758 magnetization
--------------------------------------------
Iteration 454( 2) number of electron 511.9999758 magnetization
--------------------------------------------
Iteration 454( 3) number of electron 511.9999758 magnetization
--------------------------------------------
Iteration 454( 4) number of electron 511.9999757 magnetization
--------------------------------------------
Iteration 454( 5) number of electron 511.9999758 magnetization
--------------------------------------------
Iteration 454( 6) number of electron 511.9999758 magnetization
--------------------------------------------
Iteration 454( 7) number of electron 511.9999758 magnetization
--------------------------------------------
Iteration 454( 8) number of electron 511.9999758 magnetization
--------------------------------------------
Iteration 454( 9) number of electron 511.9999758 magnetization
--------------------------------------------
Iteration 454( 10) number of electron 511.9999758 magnetization
--------------------------------------------
Iteration 454( 11) number of electron 511.9999758 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -15.2821505 -1.1991238 1.2355410 -1.9841102 8.4571868 -13.4779938
in kB -18.1700988 -1.4257285 1.4690277 -2.3590579 10.0553858 -16.0250012
external PRESSURE = -6.0422665 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.56 kB
total pressure = 0.52 kB
Total+kin. -12.104 6.459 7.197 -1.768 9.789 -15.333
energy-cutoff : 400.00
volume of cell : 1347.53
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72432 0.38399 1.13293 0.686755 -3.680325 -0.173925
2.29838 0.41553 6.27234 -1.955822 2.059545 -1.752267
4.11099 2.76520 2.81072 -0.873898 -0.431040 -0.118609
1.54102 2.75809 4.45099 -1.881535 -2.696875 0.415979
4.81163 0.66630 7.89033 2.340419 -1.303469 -3.339637
2.43160 0.68543 12.88328 0.969113 -0.404503 -0.820606
4.05320 3.05208 9.30856 0.506058 2.317528 -0.195638
1.77732 3.04880 10.99876 -1.321501 -0.802468 1.675331
4.43358 5.00489 1.07038 -0.876954 2.663076 -2.055931
2.09853 5.43902 5.76580 -0.050578 -2.205464 -1.042734
3.79973 7.64033 2.55677 -1.071616 1.516812 -1.540040
1.32940 7.76330 4.01057 -1.645982 0.226544 -2.365065
4.55034 5.50078 7.46394 0.465307 -0.235125 2.625672
2.22488 5.71132 12.67338 -0.617314 -4.477076 -0.217199
4.01668 7.95688 9.15179 -1.588582 -0.481570 0.899950
1.42712 7.86975 10.63914 0.867035 1.306928 2.917880
9.95261 0.24838 1.12544 0.824001 3.226306 -1.512722
7.65335 0.43395 6.25802 -4.333289 3.884109 0.228095
9.38161 2.66840 2.58959 -0.941498 0.556694 0.592400
6.84555 2.70278 4.30407 2.873646 0.186101 -1.318983
10.11941 0.52035 7.86480 0.526802 -0.150487 1.833038
7.67029 0.89592 12.77096 1.055268 -1.963219 0.494751
9.44095 3.07416 9.42362 -0.722856 0.760680 -1.632490
6.83053 3.17035 11.01756 0.359474 0.462109 -0.417926
9.51713 5.16313 0.83130 -2.817324 -2.450897 2.826432
7.22986 5.28011 5.85134 1.287390 -2.301398 -1.709527
8.83475 7.66045 2.43977 -1.707942 0.205359 0.195695
6.41411 7.58884 4.22034 -0.264948 2.614850 -1.151827
9.94947 5.46216 7.46325 -4.819578 1.743371 1.213554
7.25134 5.57568 12.64379 2.869848 0.842303 -1.531361
9.14122 7.87751 9.13141 -1.456409 0.614183 0.032657
6.71199 7.86237 10.71279 2.917011 0.499309 1.123781
4.35000 4.34813 2.46891 -0.487298 -2.236198 2.276226
1.97092 2.01252 5.89312 0.824725 -0.384247 -0.242405
4.43431 1.88201 1.46702 -0.416020 2.103750 0.451838
1.62475 4.32148 4.65844 0.324920 2.513312 0.698964
2.54370 2.47827 3.21052 0.584592 -0.333862 -0.697724
0.57890 9.40449 0.13504 -0.684763 -0.203696 0.565203
3.26808 4.53561 -0.01055 -0.461225 1.164641 0.265793
4.26756 4.70460 8.90965 0.032002 -0.975244 -0.964961
2.42492 2.21040 12.37604 -0.707632 1.650611 -1.629796
4.54984 2.21950 7.94924 -0.898919 2.121153 1.638554
2.05338 4.61667 11.31252 -0.071063 1.285228 1.774765
2.40977 2.74582 9.51061 1.673172 -0.164375 0.329327
0.77798 9.70131 6.95626 0.210090 -0.257218 -0.253459
3.56730 5.01843 6.31238 -1.264517 0.020917 -0.935059
4.48205 9.01373 1.91542 -1.806319 0.739610 0.558751
2.05971 6.87722 5.12125 0.305952 0.395491 0.595372
4.30231 6.58306 1.44509 -0.421884 -0.525145 -0.622739
1.51695 9.31203 4.35627 0.365879 1.290946 1.532423
2.04704 7.64060 2.56005 2.987591 -0.636068 -0.420370
0.57744 5.12342 0.31994 4.386504 -0.163543 -1.910476
3.09447 9.48076 -0.37488 0.477669 0.042735 0.110303
4.16163 9.55457 8.78942 -0.255363 -0.484264 0.280647
2.22830 7.08452 11.97163 -0.335829 2.904989 -1.567888
4.32553 7.08505 7.83476 0.702230 -0.589305 -1.133253
1.62732 9.49695 11.04659 -0.209534 -1.426119 -0.464226
2.37735 7.63640 9.39894 1.527748 -0.102036 -1.421286
0.99309 5.38676 6.89220 1.580139 -0.381943 0.309748
3.32463 9.80104 6.17927 1.630547 -0.452898 1.394247
9.55095 4.28257 2.35921 0.112847 1.183826 -2.550299
7.56949 2.00930 5.62614 0.301968 -0.633860 0.113082
9.88556 1.92894 1.21055 0.251567 -0.895356 0.876674
6.97295 4.36183 4.41569 -0.037776 0.229107 2.549371
7.75905 2.43096 2.87342 -1.078614 -0.394927 1.041798
6.19170 0.15528 0.50723 0.480785 0.208269 -0.990060
8.85225 5.16156 13.02331 -1.092874 -0.388473 0.487925
9.76689 4.61734 8.82221 0.216764 -1.042844 0.804472
7.59279 2.42976 12.28285 -0.178187 0.304050 -0.463281
9.84459 2.06647 8.14896 -0.267605 1.641057 0.659511
6.76527 4.80652 11.29049 -0.115348 -1.524494 0.470921
7.81343 3.01682 9.72078 0.064320 -0.369401 -0.572285
6.35670 0.52580 7.33313 0.368312 -0.703770 0.766710
8.73459 4.91965 6.43642 0.232685 0.533171 0.298132
9.19746 9.21169 1.98338 -0.782251 -1.831173 2.004528
7.26590 6.74783 5.26571 0.295206 0.819428 0.821937
8.87946 6.56123 1.22705 0.322320 1.996546 0.596236
6.62355 9.19885 4.63421 -0.448043 -2.210408 -1.560113
7.19110 7.57529 2.80642 1.275588 -0.398278 -0.791979
5.89208 4.82676 0.44805 0.389243 -0.427962 0.138028
8.34690 9.63545 -0.41533 -2.403878 -0.463196 -2.315516
9.39249 9.48654 8.82231 -0.537399 -0.820808 0.257146
7.48601 7.05600 11.98772 -1.322475 0.859300 -0.101985
9.60717 7.12174 7.82239 0.982156 -2.929904 -1.894384
7.08277 9.44201 11.04201 -0.371089 0.981767 0.402340
7.49558 7.44673 9.29371 0.717169 0.999216 0.880977
6.00812 5.17333 6.88280 0.444067 -0.281983 0.593504
8.58857 9.66838 6.28186 1.180925 -0.644671 0.088612
5.13161 2.23805 4.16623 -1.075570 -2.930491 0.847779
5.10926 2.59063 10.83284 -2.006370 -2.568359 -2.607745
4.57410 7.41875 4.17999 0.278495 -1.037403 1.506854
5.00546 7.48293 10.62347 -2.285560 -1.734800 0.679455
10.17122 2.11993 4.16608 3.732718 -0.441659 -2.007525
10.29903 2.78972 10.96597 2.215598 -1.346807 1.370368
9.92336 7.49635 3.88126 0.808696 -0.363986 1.276371
10.08468 7.47313 10.62480 1.592530 -1.274961 -2.198769
10.45673 0.99948 4.09801 -0.961938 1.576287 0.545253
4.63718 2.69272 5.02366 -0.093467 0.190435 0.618626
10.16838 1.73395 11.40608 0.031573 1.243325 -0.853933
4.46858 2.64158 11.75636 0.645552 -0.134276 -0.640651
9.93846 6.49186 4.28508 -0.544003 -0.865302 0.070365
4.25608 8.05907 5.04282 0.011366 0.040686 -0.875310
10.04876 6.38502 10.72926 -0.342989 -0.048415 0.527631
4.38426 7.70506 11.58270 1.123387 -0.279454 -1.385285
4.88526 1.06369 4.28596 0.853388 2.338901 -0.268131
9.55009 2.48336 4.93593 -0.750302 -0.131028 1.362677
4.95949 1.43805 10.27868 0.949298 2.273002 2.537289
10.01696 3.46808 11.77296 -0.668274 0.218708 0.092886
4.24999 6.42410 4.55569 0.503388 0.116186 -0.437860
9.54534 8.10560 4.72906 -0.355995 -0.090013 -0.314354
5.10988 6.32067 10.51474 -0.584711 1.469531 0.262033
9.57878 8.05646 11.30049 -1.240014 1.006268 2.615950
-----------------------------------------------------------------------------------
total drift: 0.031075 0.039721 0.033222
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -809.8187614686 eV
energy without entropy= -809.8335670693 energy(sigma->0) = -809.82369667
d Force =-0.2266267E-01[-0.112E+01, 0.108E+01] d Energy =-0.4562257E-01 0.230E-01
d Force =-0.1102949E+02[-0.138E+02,-0.829E+01] d Ewald =-0.1056565E+02-0.464E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 313950 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 455 -------------------------------------------
RANDOM_SEED = 599167370 314640 0
--------------------------------------- Ionic step 456 -------------------------------------------
RANDOM_SEED = 599167370 315330 0
--------------------------------------- Ionic step 457 -------------------------------------------
RANDOM_SEED = 599167370 316020 0
--------------------------------------- Ionic step 458 -------------------------------------------
RANDOM_SEED = 599167370 316710 0
--------------------------------------- Ionic step 459 -------------------------------------------
RANDOM_SEED = 599167370 317400 0
--------------------------------------- Ionic step 460 -------------------------------------------
RANDOM_SEED = 599167370 318090 0
--------------------------------------- Ionic step 461 -------------------------------------------
RANDOM_SEED = 599167370 318780 0
--------------------------------------- Ionic step 462 -------------------------------------------
RANDOM_SEED = 599167370 319470 0
--------------------------------------- Ionic step 463 -------------------------------------------
RANDOM_SEED = 599167370 320160 0
--------------------------------------- Ionic step 464 -------------------------------------------
RANDOM_SEED = 599167370 320850 0
--------------------------------------- Ionic step 465 -------------------------------------------
--------------------------------------------
Iteration 465( 1) number of electron 511.9999758 magnetization
--------------------------------------------
Iteration 465( 2) number of electron 511.9999758 magnetization
--------------------------------------------
Iteration 465( 3) number of electron 511.9999758 magnetization
--------------------------------------------
Iteration 465( 4) number of electron 512.0000138 magnetization
--------------------------------------------
Iteration 465( 5) number of electron 512.0000139 magnetization
--------------------------------------------
Iteration 465( 6) number of electron 512.0000140 magnetization
--------------------------------------------
Iteration 465( 7) number of electron 512.0000140 magnetization
--------------------------------------------
Iteration 465( 8) number of electron 512.0000139 magnetization
--------------------------------------------
Iteration 465( 9) number of electron 512.0000140 magnetization
--------------------------------------------
Iteration 465( 10) number of electron 512.0000140 magnetization
--------------------------------------------
Iteration 465( 11) number of electron 512.0000140 magnetization
--------------------------------------------
Iteration 465( 12) number of electron 512.0000140 magnetization
--------------------------------------------
Iteration 465( 13) number of electron 512.0000140 magnetization
--------------------------------------------
Iteration 465( 14) number of electron 512.0000140 magnetization
--------------------------------------------
Iteration 465( 15) number of electron 512.0000140 magnetization
--------------------------------------------
Iteration 465( 16) number of electron 512.0000140 magnetization
--------------------------------------------
Iteration 465( 17) number of electron 512.0000140 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -12.2929191 21.9372173 -0.5911893 2.8285610 14.1780162 -6.3560930
in kB -14.6285416 26.1052314 -0.7035137 3.3659802 16.8718023 -7.5637340
external PRESSURE = 3.5910587 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.27 kB
total pressure = 10.86 kB
Total+kin. -7.907 34.738 5.744 3.018 16.857 -7.731
energy-cutoff : 400.00
volume of cell : 1346.37
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74283 0.21682 1.15723 1.683989 1.847105 0.675351
2.31169 0.47981 6.21970 -1.354895 -1.507904 -0.146529
4.13990 2.76212 2.88415 -0.804861 -1.111759 1.772219
1.50196 2.79517 4.47614 0.043949 -0.447850 -0.708391
4.91247 0.68135 7.85132 0.454016 -1.095435 -0.190312
2.46206 0.79860 12.91457 0.679791 -0.017620 -1.677458
4.11227 3.13355 9.40281 0.561262 -2.261782 -0.514316
1.74068 3.08628 10.98928 -0.723503 0.040914 0.939221
4.45294 5.12287 1.03213 1.541076 0.808822 0.840442
2.07342 5.41947 5.88427 -1.362313 -1.116342 -2.218307
3.76723 7.64146 2.48935 1.816983 0.782362 0.829756
1.26924 7.67842 3.94967 0.468378 -0.135821 0.038392
4.55217 5.42772 7.58458 2.193434 0.156199 -2.551101
2.25410 5.62199 12.63366 -2.665799 3.028877 -0.240202
4.02342 7.95914 9.21504 1.287301 -1.487604 -1.381746
1.45480 7.93785 10.73797 1.327820 -0.072215 -0.078981
9.97745 0.29721 1.14317 -2.385304 -1.309973 0.283569
7.55282 0.43520 6.22743 1.600642 -1.154339 -0.593743
9.34003 2.62897 2.70893 -0.864823 1.012108 -0.006027
6.92885 2.71207 4.25692 -0.885060 -0.957334 1.291312
10.13131 0.41217 7.93974 -2.961490 0.842959 -0.039102
7.71483 0.79254 12.75093 -1.204843 0.041693 1.318480
9.45532 3.03294 9.36351 0.848376 -2.200727 0.812162
6.92382 3.08879 10.99432 -0.689570 -0.231970 -0.381991
9.46342 5.00972 0.84422 1.340537 3.284583 0.022359
7.32803 5.17115 5.85994 -1.190249 3.760192 2.399015
8.86224 7.65870 2.47778 2.316891 -0.102330 -1.364902
6.41791 7.53168 4.24830 2.104494 -0.615634 -1.053024
9.85994 5.37852 7.60428 -0.988207 -1.360232 -2.972340
7.38801 5.52177 12.55202 -0.397079 2.123031 1.754370
9.14911 7.80919 9.05173 -0.688948 -2.024202 3.721754
6.84372 7.81493 10.77037 -1.332823 0.355582 -2.424848
4.48941 4.29006 2.49103 -0.366377 1.188442 -1.749134
2.01875 2.02164 5.85311 0.644220 0.465045 -0.044389
4.48919 1.79964 1.64658 0.258845 -1.219746 -1.697016
1.59826 4.39706 4.62799 -0.006666 1.074879 1.435063
2.49828 2.59120 3.18065 0.883699 -0.583765 -0.120915
0.56922 9.49809 0.11878 0.056355 0.027061 0.428480
3.31485 4.82590 -0.06611 0.738935 -1.318983 0.547927
4.23753 4.63388 8.93378 0.014257 1.499852 0.244305
2.34379 2.34690 12.30109 1.010706 -2.375289 2.084698
4.54818 2.23956 8.06031 0.313612 0.282545 0.427573
1.97047 4.58467 11.48910 0.473790 0.568244 -1.731328
2.54105 2.76059 9.65177 0.609571 -0.127380 -0.876841
0.69679 9.65941 6.87967 2.988533 -0.002186 -0.546901
3.52829 4.90589 6.34776 0.885002 0.767901 1.351584
4.45962 9.05338 2.02956 -1.374976 0.004173 0.843956
2.06741 6.86376 5.15708 -0.355567 0.135001 0.533315
4.20214 6.70144 1.31700 0.783217 -2.072986 -1.658633
1.32988 9.23366 4.39860 1.240883 1.515420 1.042301
2.18762 7.51148 2.58936 -1.676008 0.295531 0.413592
0.57110 5.02326 0.17817 0.432633 -0.204825 0.306800
3.08985 9.39776 -0.31636 -0.937125 0.652126 -0.911924
4.13445 9.54587 8.80169 0.724847 0.301709 -1.163634
2.22638 7.16825 11.95286 0.327350 -1.538601 1.181973
4.51029 7.02432 7.82323 -0.854064 0.987329 1.236353
1.63743 9.54076 11.10775 -0.112818 -0.452779 -0.583028
2.46130 7.64995 9.41014 -1.784752 0.056785 0.571377
0.94380 5.23654 7.00596 1.371133 -0.221941 0.166685
3.39539 9.80820 6.16614 -0.595662 0.060146 0.242508
9.49514 4.21331 2.19615 -0.192064 -1.879831 2.517734
7.59374 1.90890 5.60807 0.245558 1.766172 -1.113435
9.82915 1.85987 1.39540 0.523738 0.356838 -1.030197
7.08436 4.34725 4.55746 -0.564950 -2.545271 -2.068391
7.66874 2.28695 2.84319 0.913596 0.834376 1.012996
5.74204 9.64296 0.00180 0.030200 0.598898 -0.819111
8.79524 4.91946 13.14777 -1.001087 0.320341 -0.983905
9.75095 4.50164 8.91277 0.080894 1.829575 -0.231202
7.63617 2.32903 12.23158 -0.002638 -0.352093 0.497151
9.84920 2.01116 8.12217 0.225577 0.585093 0.855182
6.86710 4.67679 11.31479 0.064097 0.070856 -0.503713
7.91931 2.88308 9.73240 -2.069770 -0.416251 -0.512730
6.48786 0.37003 7.39972 -2.597078 0.415727 2.072295
8.81494 4.89823 6.36999 1.575111 -0.589957 1.938826
9.30342 9.25505 2.14904 -0.724773 -0.945367 -1.868754
7.41067 6.79737 5.39622 -1.875507 -1.015713 -0.410322
9.00897 6.57854 1.25153 0.755270 -0.938905 -1.259571
6.54284 9.10380 4.55575 0.112895 1.229675 0.624041
7.36567 7.48976 2.84392 -3.719635 -0.383757 1.378871
5.95582 4.99282 0.39458 -0.143704 -0.529075 -0.380788
8.67542 10.11434 12.86164 2.486506 0.033373 1.754069
9.21012 9.35887 8.88451 1.513108 3.018887 -1.926076
7.50368 7.12146 12.03045 1.006937 -2.701398 1.753043
9.59224 6.89124 7.85032 0.069502 1.794855 -0.759583
7.03634 9.39013 11.07801 -0.402323 0.463382 -1.171749
7.55544 7.52387 9.27531 -0.801700 -0.424205 1.528241
6.11548 5.07244 7.02848 -0.291084 -0.287887 -0.407316
8.59184 9.58219 6.26454 -0.932650 0.505250 -0.075180
5.15558 2.15341 4.39577 -0.790651 1.282023 -1.464506
5.15468 2.59335 10.81336 -0.337119 -1.937049 -0.113119
4.61850 7.21729 4.02717 -0.474310 -1.782156 2.496000
5.04270 7.37342 10.66754 -0.386833 -0.002899 -0.351490
10.26634 2.03355 4.20318 -0.305911 3.223043 -0.182844
10.39738 2.84210 10.91374 0.266678 -2.964410 -0.442772
9.95422 7.26879 3.84701 -0.365408 2.146538 0.822266
10.17642 7.29349 10.59194 -0.996551 4.715415 -0.308073
0.18673 0.97418 3.93400 -0.378713 -1.080580 0.337888
4.65178 2.56970 5.32274 0.659948 -0.777079 -0.706965
10.34925 1.74229 11.18611 0.095945 0.251753 -0.737515
4.53081 2.76495 11.78492 1.268595 -0.582618 -1.335992
9.91185 6.23039 4.03246 -0.638876 -1.377569 0.877095
4.29864 7.96869 4.77122 -0.164999 0.213204 0.025952
10.37105 6.33420 10.44738 0.974996 -4.813303 -0.691378
4.54352 7.88377 11.51895 0.177371 -0.463720 0.074959
5.11280 1.05940 4.18236 -0.018082 0.390443 0.783442
9.57811 2.27551 5.05535 0.763890 -0.865041 -0.222836
5.21349 1.43052 10.44401 -0.423174 2.143100 1.534213
10.05930 3.13263 11.87239 -1.165550 1.368009 0.933504
4.12404 6.27492 4.54672 1.513911 1.452124 -1.398109
9.42014 8.01431 4.57698 0.883401 -1.760478 -0.247157
4.87556 6.24438 10.71572 0.137042 1.308908 0.078075
9.66950 7.33236 11.57028 -0.038550 0.467301 -0.288632
-----------------------------------------------------------------------------------
total drift: 0.003822 0.005611 0.012262
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.5275838329 eV
energy without entropy= -810.5823377824 energy(sigma->0) = -810.54583515
d Force = 0.5909730E+00[-0.156E+02, 0.168E+02] d Energy = 0.7088224E+00-0.118E+00
d Force =-0.7060774E+02[-0.102E+03,-0.393E+02] d Ewald =-0.6835869E+02-0.225E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 321540 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 466 -------------------------------------------
RANDOM_SEED = 599167370 322230 0
--------------------------------------- Ionic step 467 -------------------------------------------
RANDOM_SEED = 599167370 322920 0
--------------------------------------- Ionic step 468 -------------------------------------------
RANDOM_SEED = 599167370 323610 0
--------------------------------------- Ionic step 469 -------------------------------------------
RANDOM_SEED = 599167370 324300 0
--------------------------------------- Ionic step 470 -------------------------------------------
RANDOM_SEED = 599167370 324990 0
--------------------------------------- Ionic step 471 -------------------------------------------
RANDOM_SEED = 599167370 325680 0
--------------------------------------- Ionic step 472 -------------------------------------------
RANDOM_SEED = 599167370 326370 0
--------------------------------------- Ionic step 473 -------------------------------------------
RANDOM_SEED = 599167370 327060 0
--------------------------------------- Ionic step 474 -------------------------------------------
RANDOM_SEED = 599167370 327750 0
--------------------------------------- Ionic step 475 -------------------------------------------
RANDOM_SEED = 599167370 328440 0
--------------------------------------- Ionic step 476 -------------------------------------------
--------------------------------------------
Iteration 476( 1) number of electron 512.0000140 magnetization
--------------------------------------------
Iteration 476( 2) number of electron 512.0000140 magnetization
--------------------------------------------
Iteration 476( 3) number of electron 512.0000140 magnetization
--------------------------------------------
Iteration 476( 4) number of electron 511.9999916 magnetization
--------------------------------------------
Iteration 476( 5) number of electron 511.9999918 magnetization
--------------------------------------------
Iteration 476( 6) number of electron 511.9999921 magnetization
--------------------------------------------
Iteration 476( 7) number of electron 511.9999921 magnetization
--------------------------------------------
Iteration 476( 8) number of electron 511.9999921 magnetization
--------------------------------------------
Iteration 476( 9) number of electron 511.9999921 magnetization
--------------------------------------------
Iteration 476( 10) number of electron 511.9999921 magnetization
--------------------------------------------
Iteration 476( 11) number of electron 511.9999921 magnetization
--------------------------------------------
Iteration 476( 12) number of electron 511.9999921 magnetization
--------------------------------------------
Iteration 476( 13) number of electron 511.9999921 magnetization
--------------------------------------------
Iteration 476( 14) number of electron 511.9999921 magnetization
--------------------------------------------
Iteration 476( 15) number of electron 511.9999921 magnetization
--------------------------------------------
Iteration 476( 16) number of electron 511.9999921 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -25.7266434 -14.0265063 -29.7885150 3.3816915 17.1821948 -13.8748933
in kB -30.6321222 -16.7010382 -35.4684992 4.0265023 20.4584439 -16.5205161
external PRESSURE = -27.6005532 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 8.25 kB
total pressure = -19.35 kB
Total+kin. -22.031 -6.587 -29.440 4.191 20.909 -16.308
energy-cutoff : 400.00
volume of cell : 1345.60
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.81530 0.15528 1.16474 -1.030506 1.238479 0.816344
2.24033 0.46870 6.21106 1.745310 -0.206928 1.337355
4.15590 2.62083 2.99079 -0.566564 1.745696 -2.604472
1.50400 2.73257 4.49748 1.011100 1.865897 -0.764035
4.89112 0.64853 7.86399 0.511831 0.039597 2.216349
2.49149 0.77278 12.91946 0.298129 -2.093918 -1.021756
4.11585 3.08941 9.43249 2.005493 2.195858 -1.446341
1.71952 3.08698 11.10247 0.870730 0.450762 -1.987000
4.52589 5.18063 1.02719 -1.511935 -4.344466 -1.004397
1.98663 5.40889 5.89463 1.222181 -0.071265 -0.345039
3.83581 7.59818 2.50942 -0.151444 -2.822552 1.120654
1.29599 7.71131 3.99313 -1.192455 -1.786268 0.300711
4.69959 5.47391 7.59033 -2.928616 0.269673 1.296307
2.16545 5.71314 12.64744 3.405250 -1.042387 -1.494819
3.93724 7.96494 9.18470 2.327479 -1.083606 1.814664
1.51303 7.93191 10.78731 -1.315346 0.028239 0.033660
9.99508 0.30518 1.11753 -0.629792 -1.333966 1.619477
7.48338 0.45101 6.21143 -0.338347 -2.172898 0.634207
9.25671 2.54924 2.80998 -0.389930 2.274665 -1.762684
6.93144 2.62759 4.32337 -0.184747 -0.094799 0.447678
10.00830 0.43487 7.87322 1.114208 0.676964 -0.284821
7.78465 0.74732 12.81803 0.492379 -1.665035 -1.999695
9.37017 2.94744 9.39338 0.051677 0.646480 -0.307411
6.91240 3.02343 11.02797 -0.259472 1.245720 -0.482490
9.47003 5.00006 0.90329 1.337346 0.469050 -0.114404
7.31980 5.20143 5.97672 0.222480 -0.438331 -1.432305
8.93512 7.58836 2.37718 -1.048890 -0.955127 2.311069
6.49094 7.53994 4.18121 -2.023622 -0.208284 1.670094
9.78782 5.40887 7.58313 0.655178 0.472812 2.569115
7.39326 5.46383 12.61593 0.525675 2.313639 -0.711896
9.20992 7.77912 9.17024 -0.082114 0.281890 -0.885656
6.84398 7.77247 10.67777 -0.890089 1.020570 0.861385
4.44118 4.22153 2.39364 -0.003958 -0.449601 -0.023610
2.24082 2.03737 5.80222 -0.769442 0.347807 -0.022428
4.41803 1.67474 1.63127 0.494505 0.359512 0.511438
1.69021 4.41567 4.59716 -0.818433 -0.687758 1.665300
2.52880 2.57670 3.22105 0.091406 -1.109116 -0.001694
0.60229 9.49849 0.19561 2.010774 -0.158602 -1.023329
3.31511 4.71915 -0.09432 -0.166147 0.620077 0.880442
4.18543 4.81987 9.06405 1.145471 -2.449115 -1.122298
2.30293 2.27615 12.38673 0.455811 0.065073 0.884028
4.57173 2.25210 8.08429 0.428090 -0.399317 -0.076014
2.15680 4.64344 11.33521 -1.175746 0.951344 1.115317
2.60123 2.78469 9.68590 -2.805116 -0.742982 1.532798
0.74533 9.71028 6.91220 -0.882872 0.526412 -0.503526
3.57062 5.13724 6.38619 -0.302931 0.104481 0.660097
4.39013 9.02701 2.12141 -0.111596 1.643801 -1.154632
1.96672 6.91647 5.25315 -0.184584 -0.248242 1.170989
4.27062 6.71152 1.15138 -0.343752 2.470169 1.756531
1.37164 9.29470 4.35807 0.278359 0.292404 -0.048904
2.19813 7.35303 2.71958 1.443509 0.728761 -1.633312
0.57468 5.02138 0.17401 -1.177008 -0.677665 1.045815
3.16095 9.37444 -0.39499 -0.709035 0.434158 -0.340776
4.27818 9.49013 8.88069 -0.377744 2.529924 -2.816639
2.22407 7.24547 12.05360 0.189922 -1.071559 1.318374
4.56714 7.08013 7.97935 0.304264 -0.976314 -1.549130
1.66451 9.54708 10.98517 -0.138813 0.928737 2.016619
2.39705 7.67730 9.49865 0.108817 -0.744604 -2.079436
0.91739 5.22757 7.12060 2.327733 -0.462711 -1.169284
3.39464 9.85306 6.19832 -2.055219 -0.790652 -0.850986
9.49642 4.12936 2.25110 -0.463468 -0.344901 1.295659
7.72377 1.90355 5.60317 -0.523656 0.721177 -0.274059
9.92068 1.83758 1.49452 -0.335178 0.722397 -0.054840
7.19172 4.18601 4.66224 -0.404809 0.955992 0.350403
7.60088 2.23357 2.84102 0.926594 0.393678 1.258399
5.74639 9.64858 -0.08659 0.307640 -0.490445 0.993980
8.80416 4.87822 13.21360 -0.390093 0.460952 -0.327431
9.60233 4.55091 9.00580 -0.288165 0.061668 -0.767156
7.60586 2.25371 12.29212 0.447436 0.873972 0.088437
9.90497 2.09164 8.09075 -0.445501 -1.216746 -0.255862
7.00780 4.69189 11.27524 -0.182496 -2.228771 -0.496480
7.73938 2.71646 9.65940 1.364155 -0.111466 -0.477034
6.47657 0.34424 7.52210 -0.369049 0.591955 -1.100625
8.86833 4.86948 6.43337 -2.226863 -0.572377 -0.999243
9.20331 9.18199 2.06303 -0.438812 -0.741449 -0.814118
7.24558 6.71374 5.40307 -0.255446 0.177649 0.293137
9.18123 6.60997 1.10148 -0.276037 -0.275975 0.068022
6.46107 9.15922 4.45060 0.808303 0.745530 1.354422
7.29964 7.32202 2.85321 2.351751 0.046275 -2.585420
5.99125 4.88283 0.39564 -0.584082 -0.213427 0.589837
8.87218 10.04051 12.82573 -2.080945 0.420598 -0.525156
9.30768 9.38114 8.79033 0.052432 -0.416309 0.852672
7.50674 7.04541 12.04109 -0.101520 -0.744842 0.039054
9.57361 7.02170 7.74951 0.316750 -0.443514 0.565443
7.06432 9.41527 10.98679 0.558203 -0.090012 0.654792
7.63760 7.36858 9.27591 -1.005085 0.241945 1.459149
6.13923 4.94058 7.09129 0.897456 0.101231 -0.355337
8.46056 9.51538 6.24991 0.452593 0.752764 0.109295
5.18479 2.14146 4.44640 -1.300433 2.639928 0.586874
5.20083 2.51760 10.78065 -0.787823 -1.004710 3.202737
4.66997 7.09010 4.12542 -0.666865 -1.810788 0.773435
5.01354 7.48500 10.66543 0.921579 -1.169335 -1.710982
10.20271 2.03637 4.27156 -0.085168 2.210768 2.128098
10.36260 2.62377 10.91203 -0.305185 0.818662 0.862989
9.95417 7.05069 3.90282 0.562933 1.463178 -0.977002
10.21740 7.17177 10.57920 0.155319 2.247129 1.744967
0.05345 1.10234 3.75482 0.463205 -2.289309 0.021932
4.67751 2.56815 5.41285 0.949453 -0.669892 -1.513965
10.25290 1.64548 11.37936 -0.045017 -0.558964 -0.456364
4.64703 2.88491 11.83270 1.280036 -1.123099 -2.304899
9.96696 5.95013 4.07415 -0.187865 0.679992 0.018620
4.08149 7.57310 5.00119 1.126219 -0.358649 -1.264498
10.29073 6.15209 10.33615 0.651662 -1.785682 -0.441790
4.71802 7.77039 11.66323 -0.541943 -0.235547 0.469696
5.11513 1.09640 4.42039 -0.124355 -1.954711 0.243091
9.63839 1.94443 5.28733 0.994705 0.118530 -1.944135
5.35986 1.32177 10.76868 -0.936190 2.333603 0.054249
9.83548 3.23859 11.67239 0.034025 0.187030 -0.020354
4.48015 5.91803 4.36715 0.495410 2.464344 -0.901036
9.60031 7.66739 4.75181 -0.695043 -0.643925 0.150139
5.03389 6.37234 10.44214 -0.511557 0.535069 1.034762
9.75760 7.12724 11.62059 -0.013695 0.568219 -1.238064
-----------------------------------------------------------------------------------
total drift: 0.054355 -0.010026 0.000036
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.0188423230 eV
energy without entropy= -811.0536185994 energy(sigma->0) = -811.03043442
d Force = 0.5874465E+00[-0.134E+02, 0.146E+02] d Energy = 0.4912585E+00 0.962E-01
d Force = 0.2206988E+03[ 0.233E+03, 0.208E+03] d Ewald = 0.2262334E+03-0.553E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 329130 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 477 -------------------------------------------
RANDOM_SEED = 599167370 329820 0
--------------------------------------- Ionic step 478 -------------------------------------------
RANDOM_SEED = 599167370 330510 0
--------------------------------------- Ionic step 479 -------------------------------------------
RANDOM_SEED = 599167370 331200 0
--------------------------------------- Ionic step 480 -------------------------------------------
RANDOM_SEED = 599167370 331890 0
--------------------------------------- Ionic step 481 -------------------------------------------
RANDOM_SEED = 599167370 332580 0
--------------------------------------- Ionic step 482 -------------------------------------------
RANDOM_SEED = 599167370 333270 0
--------------------------------------- Ionic step 483 -------------------------------------------
RANDOM_SEED = 599167370 333960 0
--------------------------------------- Ionic step 484 -------------------------------------------
RANDOM_SEED = 599167370 334650 0
--------------------------------------- Ionic step 485 -------------------------------------------
RANDOM_SEED = 599167370 335340 0
--------------------------------------- Ionic step 486 -------------------------------------------
RANDOM_SEED = 599167370 336030 0
--------------------------------------- Ionic step 487 -------------------------------------------
RANDOM_SEED = 599167370 336720 0
--------------------------------------- Ionic step 488 -------------------------------------------
RANDOM_SEED = 599167370 337410 0
--------------------------------------- Ionic step 489 -------------------------------------------
--------------------------------------------
Iteration 489( 1) number of electron 511.9999921 magnetization
--------------------------------------------
Iteration 489( 2) number of electron 511.9999921 magnetization
--------------------------------------------
Iteration 489( 3) number of electron 511.9999921 magnetization
--------------------------------------------
Iteration 489( 4) number of electron 511.9999812 magnetization
--------------------------------------------
Iteration 489( 5) number of electron 511.9999815 magnetization
--------------------------------------------
Iteration 489( 6) number of electron 511.9999818 magnetization
--------------------------------------------
Iteration 489( 7) number of electron 511.9999819 magnetization
--------------------------------------------
Iteration 489( 8) number of electron 511.9999818 magnetization
--------------------------------------------
Iteration 489( 9) number of electron 511.9999818 magnetization
--------------------------------------------
Iteration 489( 10) number of electron 511.9999818 magnetization
--------------------------------------------
Iteration 489( 11) number of electron 511.9999818 magnetization
--------------------------------------------
Iteration 489( 12) number of electron 511.9999818 magnetization
--------------------------------------------
Iteration 489( 13) number of electron 511.9999818 magnetization
--------------------------------------------
Iteration 489( 14) number of electron 511.9999818 magnetization
--------------------------------------------
Iteration 489( 15) number of electron 511.9999818 magnetization
--------------------------------------------
Iteration 489( 16) number of electron 511.9999818 magnetization
--------------------------------------------
Iteration 489( 17) number of electron 511.9999818 magnetization
--------------------------------------------
Iteration 489( 18) number of electron 511.9999818 magnetization
--------------------------------------------
Iteration 489( 19) number of electron 511.9999818 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -38.3119524 7.9370032 -14.7911064 -4.1776594 19.5692684 -7.3787530
in kB -45.6901441 9.4655270 -17.6396069 -4.9822013 23.3379569 -8.7997679
external PRESSURE = -17.9547413 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.26 kB
total pressure = -10.69 kB
Total+kin. -37.222 16.267 -11.121 -6.124 22.549 -8.362
energy-cutoff : 400.00
volume of cell : 1343.45
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.81287 0.14493 1.23482 0.426901 -0.300058 -4.465260
2.31822 0.50391 6.31006 -1.443441 -0.901705 -2.325722
4.15302 2.62267 2.84743 -0.299184 -0.745197 -1.206461
1.54552 2.77073 4.47299 0.099671 0.600793 -1.821204
4.88971 0.67001 7.89508 0.068964 -1.085029 0.329992
2.56760 0.73511 12.88366 -1.189407 1.063383 0.385365
4.23682 3.10855 9.39200 -1.115243 -1.569368 3.761376
1.73457 3.16284 11.11361 2.127115 -2.033529 0.463266
4.43157 5.01683 0.88947 0.736540 0.413609 1.659990
2.01102 5.42385 5.86125 0.386647 0.437652 0.164866
3.88311 7.43157 2.56379 -0.790946 0.751226 -2.086122
1.38101 7.64217 3.99255 -2.623825 2.762841 2.883431
4.59952 5.42356 7.66353 1.642733 0.725114 -3.843150
2.21875 5.65530 12.68643 -0.605081 1.219823 -1.506357
4.01349 7.83562 9.12481 -1.893968 -0.072883 1.701225
1.54866 7.84997 10.81203 0.827352 0.944556 -0.285945
9.93439 0.22498 1.11628 3.458773 -0.172781 1.776156
7.53736 0.41971 6.28465 -0.759414 -0.193674 -1.616565
9.21983 2.57165 2.76881 -0.471395 0.342149 -0.942856
7.02626 2.62554 4.38069 -4.019924 0.199139 -0.522706
10.04986 0.41753 7.83684 1.274139 -0.393994 2.398498
7.82983 0.69628 12.76587 -0.744723 -0.438366 0.137481
9.41903 2.93828 9.36013 0.155255 -1.163010 0.928893
6.93460 3.07588 11.02474 1.354469 -1.938955 0.822665
9.51478 4.95083 1.01917 1.289199 -2.220285 -3.465417
7.34666 5.17212 5.94005 -1.806303 -0.546318 0.933142
8.91669 7.38507 2.34676 -0.039706 0.642354 1.283769
6.46450 7.51957 4.14950 0.912587 -0.583846 -0.607616
9.86313 5.42128 7.64389 3.117167 -0.026916 0.870498
7.40845 5.53541 12.59653 -0.022243 -2.305777 1.761532
9.26241 7.69580 9.07454 -0.025499 0.492710 1.185162
6.83323 7.73285 10.73340 -1.934646 -0.109382 2.021184
4.43541 4.12280 2.27099 -0.895629 0.658185 0.346078
2.19589 2.04113 5.75907 -0.080223 0.266497 1.642015
4.51658 1.65004 1.56935 -0.569765 1.677294 0.218429
1.52334 4.47483 4.63421 0.449624 -1.772763 -0.082263
2.56642 2.42112 3.24595 0.083220 0.504799 -0.422707
1.20560 0.06130 0.77296 -1.335194 -0.907644 -0.302068
3.24479 4.55879 -0.10270 1.482815 0.197262 0.710835
4.33366 4.63909 9.00109 -0.576454 0.898047 0.637758
2.29382 2.33716 12.53001 0.223074 0.542235 -1.568165
4.66066 2.23188 8.14368 0.349699 -0.224430 -1.216787
2.11413 4.74257 11.32965 -0.895071 -0.187451 -0.393911
2.71979 2.62845 9.83951 -0.773692 1.002694 0.125570
0.72838 9.68973 6.91786 0.886822 0.811576 -1.031517
3.53315 5.21710 6.37892 1.096077 -0.580016 1.285950
4.28668 8.98821 2.09771 -0.492994 -1.633241 1.538928
1.94366 6.97605 5.39343 0.028145 -0.121318 -0.628915
4.35353 6.66195 1.18875 -0.627577 -1.637470 0.253927
1.51483 9.30823 4.39021 0.153998 -1.246371 0.278238
2.19103 7.34174 2.69463 3.141300 -0.569728 -1.968270
0.65901 4.88012 0.23753 -1.936215 -0.815289 2.048949
3.60165 9.92913 12.79410 1.072845 0.361600 2.022569
4.23717 9.37301 8.72004 -0.310353 1.440320 -0.246815
2.23756 7.27109 12.23786 -0.200263 -1.244739 -0.763912
4.76067 7.02429 7.95184 -0.721709 -0.981008 -0.716006
1.64289 9.52856 11.04522 -0.032275 -1.398431 -0.007167
2.31278 7.46452 9.35423 2.277670 0.693194 0.561063
1.04470 5.17440 7.09822 -1.643595 -0.597749 1.274298
3.34187 9.81525 6.27997 0.741271 -0.158798 0.204056
9.37736 4.20890 2.46287 0.081556 -0.257553 -0.796425
7.74152 1.92129 5.63609 -0.023459 -1.141194 1.078182
9.82464 1.82889 1.43218 -0.825608 -0.094838 0.627674
7.16364 4.22551 4.59798 0.523161 0.902891 1.187213
7.54263 2.26821 2.89178 2.759418 -0.118147 -0.377242
6.26922 0.02655 0.42838 -0.383987 -0.918796 0.997352
8.87785 4.98006 13.12853 -0.139678 0.127246 1.406767
9.58536 4.49707 8.99037 0.807728 1.861311 -0.587661
7.70541 2.24334 12.33582 -0.232705 1.253971 -1.638148
9.82473 2.00842 8.02281 -0.258158 0.807339 0.766805
7.06999 4.66094 11.23779 -0.108732 0.880277 1.068272
7.81088 2.71928 9.66996 0.065941 -0.200656 0.043526
6.44573 0.47310 7.49811 0.825893 -0.385368 -1.128166
8.81238 4.85571 6.64372 -2.943763 -0.352105 -2.676252
9.11526 8.92382 1.92396 0.236281 1.571503 -0.434745
7.15728 6.66237 5.34152 0.776284 0.091545 1.105151
9.26114 6.49733 1.02452 -0.755357 1.925422 0.988693
6.59998 9.09709 4.46171 0.197322 1.602695 1.944249
7.32306 7.24484 2.79114 0.485838 -0.365188 -0.469312
5.95790 4.73480 0.47187 1.919250 0.358916 -2.994557
8.84674 9.91998 12.86738 -1.677868 0.152950 -1.694267
9.53909 9.31111 8.84370 -1.491253 -0.120003 -0.689060
7.56858 7.01339 12.07179 -1.067895 1.608098 -0.449598
9.85029 7.09084 7.60865 -1.661546 -1.305188 2.172447
7.20368 9.30220 10.98584 -0.436182 0.811794 0.279990
7.60732 7.25018 9.46183 3.383009 -0.047960 -3.364811
6.08825 4.94502 7.09678 1.182843 0.026319 -1.269409
8.51901 9.51247 6.26028 -0.526508 -0.402463 -0.216822
5.16083 2.17705 4.26247 1.500835 -0.549127 2.174761
5.22453 2.53960 10.91230 -0.555944 0.597198 -0.876759
4.75747 6.95054 4.05642 1.462204 -0.235939 -2.912261
4.89712 7.50142 10.68490 1.792358 -0.954545 2.554863
10.16966 2.16926 4.27663 1.678966 1.372476 -0.566307
10.44652 2.47128 10.92568 -1.401162 2.703575 -0.648574
10.04607 6.99687 3.79729 -0.440235 -0.006906 -0.272284
10.23403 7.23650 10.65099 -0.618696 -0.865380 -0.954215
10.09937 1.14998 4.53983 0.009586 -1.560936 0.132212
4.57987 2.76790 5.01793 0.626655 -0.484087 0.332333
10.57309 1.42706 10.91160 0.234571 -1.730554 0.032682
4.64980 2.61647 11.86159 0.291988 0.138873 -0.483900
-0.10076 5.93887 3.66625 -0.301761 -0.145723 0.085966
4.26962 7.39408 4.80471 -2.048451 2.051897 3.449418
10.08821 6.17485 10.96796 0.362892 0.318520 -0.616521
4.91408 8.34701 11.45807 -1.349421 -0.830394 -0.552916
5.20332 1.06448 4.60112 -0.783297 1.586025 -0.832184
9.89148 2.70658 5.15210 -1.294352 0.695555 0.975946
5.25006 1.49711 10.60468 0.024824 -0.710092 0.366250
9.82760 2.74548 11.82472 0.364831 -0.141727 -0.648688
4.74257 5.92547 4.29832 -0.092138 -1.633352 -0.104081
9.37989 7.12588 4.67099 0.471984 0.044780 0.080786
4.51795 6.47490 11.20810 1.069153 2.349833 -1.155327
9.62372 7.69216 11.39565 -0.622202 0.934848 0.972265
-----------------------------------------------------------------------------------
total drift: 0.083127 -0.010834 -0.013419
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.3279379158 eV
energy without entropy= -810.3642690450 energy(sigma->0) = -810.34004829
d Force =-0.8707274E+00[-0.170E+02, 0.152E+02] d Energy =-0.6909044E+00-0.180E+00
d Force =-0.2962964E+01[ 0.286E+02,-0.346E+02] d Ewald = 0.1012798E+02-0.131E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 338100 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 490 -------------------------------------------
RANDOM_SEED = 599167370 338790 0
--------------------------------------- Ionic step 491 -------------------------------------------
RANDOM_SEED = 599167370 339480 0
--------------------------------------- Ionic step 492 -------------------------------------------
RANDOM_SEED = 599167370 340170 0
--------------------------------------- Ionic step 493 -------------------------------------------
RANDOM_SEED = 599167370 340860 0
--------------------------------------- Ionic step 494 -------------------------------------------
RANDOM_SEED = 599167370 341550 0
--------------------------------------- Ionic step 495 -------------------------------------------
RANDOM_SEED = 599167370 342240 0
--------------------------------------- Ionic step 496 -------------------------------------------
RANDOM_SEED = 599167370 342930 0
--------------------------------------- Ionic step 497 -------------------------------------------
RANDOM_SEED = 599167370 343620 0
--------------------------------------- Ionic step 498 -------------------------------------------
RANDOM_SEED = 599167370 344310 0
--------------------------------------- Ionic step 499 -------------------------------------------
RANDOM_SEED = 599167370 345000 0
--------------------------------------- Ionic step 500 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: -18.08024 8.17938 -3.71500 3.07561 8.74400 -16.14010
in kB -21.65572 9.79691 -4.44966 3.68384 10.47319 -19.33191
external pressure = -5.44 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 7.41 kB
total pressure = 1.98 kB
Total+kin. -14.107 18.104 1.939 3.806 10.401 -17.947
volume of cell : 1337.65
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
4.93410 0.09311 1.13756 -2.277227 2.534003 0.321507
2.37437 0.46488 6.24949 -0.719845 -0.966440 0.726548
4.13090 2.62887 2.77063 -1.296119 -0.582907 2.551560
1.61447 2.81056 4.46907 -0.247111 -2.267289 -0.604228
4.92804 0.67018 7.92087 -1.977299 0.131358 -3.431163
2.49736 0.75140 12.95872 2.561874 -0.074771 -1.481579
4.22594 2.97089 9.50230 0.590770 1.990806 -3.553531
1.87450 3.06478 11.06671 -2.558013 -0.263990 0.991576
4.52196 4.96332 0.83591 1.222045 -1.183555 1.408482
2.03586 5.42923 5.84615 1.510813 -1.507291 0.382396
3.87793 7.36890 2.49563 1.420984 0.483744 -0.276213
1.30674 7.68682 3.92715 2.166162 -1.277815 1.588608
4.73144 5.38776 7.54605 -2.418659 -0.867706 2.093038
2.17175 5.56669 12.60737 2.123225 0.652884 2.452840
4.02921 7.86910 9.12372 0.119064 -1.007318 0.255013
1.55682 7.76049 10.81806 -0.572488 0.932684 -1.404471
10.01171 0.21115 1.06994 -3.303229 0.524629 1.526584
7.53988 0.40217 6.26597 1.586037 0.070643 -0.837493
9.22272 2.59314 2.78762 2.769059 -0.425929 -0.669442
6.89879 2.63173 4.35680 0.759578 0.726799 0.449237
10.12894 0.39628 7.92851 0.656390 -1.041718 -1.798960
7.75844 0.65884 12.73853 2.798424 0.341396 0.307240
9.46291 2.87840 9.28312 -0.330576 2.339507 0.970865
6.95072 2.95994 11.10384 -0.309285 2.181985 -4.131672
9.58579 4.90604 0.96489 -0.317511 1.241605 -1.733449
7.28651 5.16808 5.98733 3.074295 0.034542 -3.624611
8.96262 7.37839 2.36485 -1.357460 2.100423 0.200599
6.55646 7.43918 4.07949 -0.930478 0.375696 0.103467
9.94847 5.30877 7.61609 0.005424 0.303207 -2.956331
7.55157 5.46294 12.56381 -0.407004 -0.685273 -0.717249
9.27164 7.68783 9.07443 -0.715333 -0.862644 2.873547
6.79800 7.67249 10.77376 1.559382 0.850753 -0.241160
4.29614 4.14197 2.28941 0.763679 1.607094 -1.067623
2.19796 1.97599 5.81358 -0.285273 2.450857 -1.093111
4.55558 1.72711 1.53110 1.387440 -2.239008 -1.167018
1.53148 4.39996 4.66160 1.286916 1.285864 0.217840
2.50090 2.31973 3.15234 0.981543 0.825068 0.276741
1.21450 0.12442 0.83314 -0.291737 -0.874311 0.669648
3.28970 4.54099 -0.06727 -1.558968 -0.274626 -1.984003
4.39807 4.57994 9.04978 0.119699 0.239026 -1.297809
2.36219 2.31636 12.48566 0.151649 0.390652 -1.048493
4.75024 2.26735 8.05122 -0.707590 0.182652 1.599850
1.99460 4.71019 11.28351 -0.203041 -1.542808 -0.767835
2.69122 2.53318 9.78981 0.281422 0.137796 -0.718826
0.81052 9.71054 6.90922 -0.172787 0.422182 -0.011917
3.55630 5.09675 6.41667 1.092750 -0.281585 0.303524
4.27531 8.94774 2.03178 -0.026253 -1.477261 0.821051
2.04455 6.91898 5.34720 -1.345980 1.350640 -2.035194
4.30094 6.51041 1.14835 0.309557 1.422157 1.008280
1.61568 9.15785 4.46552 -0.657184 0.554645 -1.665370
2.28491 7.24629 2.63259 -1.994895 0.468767 0.905916
0.75924 4.84518 0.43014 0.057681 -0.137470 -0.459866
3.61910 9.97569 12.90779 -1.289186 -0.119374 -0.692633
4.09363 9.47415 8.70470 -0.153666 -1.683367 2.178867
2.30921 7.13672 12.14001 -0.256694 -0.675658 0.066110
4.75325 6.99274 7.87515 -0.857861 0.583920 0.972322
1.54908 9.42144 11.18925 0.592038 -0.653547 0.143191
2.43036 7.39680 9.37290 0.373411 1.095052 1.289221
1.12306 5.07560 7.09825 -1.447133 0.036729 0.792427
3.37193 9.69441 6.23510 2.071557 0.681169 1.346855
9.34979 4.15074 2.32900 0.221113 0.391949 0.875155
7.69000 1.91721 5.62712 -0.687327 -0.922539 0.474360
9.56284 1.74994 1.41853 1.275324 0.033695 0.196561
7.20832 4.21945 4.59971 -0.828558 0.644376 1.185099
7.71369 2.25120 2.99285 -3.107953 -0.608121 0.581001
5.91845 9.48286 0.00208 -1.312555 -0.029878 1.158467
8.94094 4.87186 13.16705 0.178120 0.175680 -0.306438
9.75011 4.50722 8.92636 -0.742926 -1.994242 1.918364
7.77964 2.14672 12.13469 0.139642 -0.404177 2.429807
9.77831 1.94878 7.98739 0.186439 1.566429 0.667744
7.03330 4.60723 11.25779 0.296762 -0.510011 0.716332
7.89499 2.79693 9.72697 -0.666438 -0.629703 -0.447489
6.40539 0.44146 7.41637 1.713265 -0.886369 -0.381609
8.82346 4.78289 6.46880 0.338827 1.073214 1.070415
9.09824 8.96096 1.89882 0.450528 -0.564325 0.091439
7.25701 6.66675 5.28109 0.782554 -1.562751 2.898436
9.12213 6.50446 1.05297 1.525999 -2.000024 -1.190983
6.69984 9.03033 4.51044 -0.342271 -0.021294 -0.174229
7.41647 7.00466 2.76436 -0.848739 0.984600 0.138789
6.05396 4.72037 0.24171 -2.566824 -0.236786 2.001027
8.79807 10.01858 12.76314 1.611479 -0.345019 0.376098
9.51101 9.25634 8.83371 -0.595873 0.847091 0.336145
7.56622 7.00434 12.11237 -0.523181 0.680358 -0.969600
9.83987 6.93054 7.78506 -0.108932 -0.738337 -0.658964
7.16741 9.29278 11.02358 -1.155338 -2.084114 -2.245335
7.70637 7.20731 9.36465 -1.493578 0.918583 1.066777
6.21755 4.94756 7.11287 -0.857042 -0.483606 0.507522
8.58460 9.51421 6.28400 -1.294477 -0.129221 -0.034759
5.13675 2.24877 4.36956 0.387657 -1.329798 -1.844074
5.15984 2.46798 10.89965 2.358122 -0.330606 2.069445
4.76596 6.90582 4.10516 1.161878 -0.608820 -2.353964
4.93344 7.57866 10.78178 0.106065 -2.669017 -2.161328
10.22511 2.30958 4.32837 1.480353 -1.948920 -2.530160
10.47054 2.59698 10.76656 1.670749 -2.065059 -0.882969
10.00223 7.02383 3.78486 -0.311638 -1.305852 2.507708
10.12057 7.25013 10.69064 1.147755 1.353425 0.510798
10.16369 1.23779 4.58406 -0.098019 -0.113847 -0.329218
4.91873 2.38456 5.41313 -1.181795 0.778936 0.501991
10.47770 1.47088 10.77739 0.262928 0.362848 0.060346
4.79140 2.83963 11.87486 -0.440487 -0.000923 -0.228161
-0.13269 5.95076 3.62817 -0.500579 1.060377 0.292334
4.34392 7.22480 5.01073 -0.896300 1.559205 1.161045
9.93008 6.21560 10.91841 0.059336 -0.737686 0.053210
4.41103 8.16117 11.48532 -0.133874 1.392711 1.296297
5.23919 1.13972 4.33292 -0.334719 -0.053993 -0.151418
9.70626 2.74072 5.09495 -1.466642 1.594094 2.399897
5.13676 1.37012 10.96787 -0.172691 -0.015244 0.018082
9.79917 2.74444 11.55385 -0.930020 0.807390 1.814626
4.73053 5.81723 4.34103 0.267656 0.121469 -0.999674
9.38243 7.15356 4.83252 1.475591 -0.215003 -2.368098
4.54639 6.53087 11.07622 0.895998 1.014360 -0.582737
9.67404 7.83764 11.55263 0.197647 -0.392778 -0.857812
-----------------------------------------------------------------------------------
total drift: -0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = -811.02474881 eV
ML energy without entropy= -811.02474881 ML energy(sigma->0) = -811.02474881
RANDOM_SEED = 599167370 345690 0
mean value of Nose-termostat : 1.000 mean value of : 571.829
mean temperature /<1/S> : 571.829
--------------------------------------- Ionic step 501 -------------------------------------------
RANDOM_SEED = 599167370 346380 0
--------------------------------------- Ionic step 502 -------------------------------------------
RANDOM_SEED = 599167370 347070 0
--------------------------------------- Ionic step 503 -------------------------------------------
RANDOM_SEED = 599167370 347760 0
--------------------------------------- Ionic step 504 -------------------------------------------
RANDOM_SEED = 599167370 348450 0
--------------------------------------- Ionic step 505 -------------------------------------------
RANDOM_SEED = 599167370 349140 0
--------------------------------------- Ionic step 506 -------------------------------------------
RANDOM_SEED = 599167370 349830 0
--------------------------------------- Ionic step 507 -------------------------------------------
--------------------------------------------
Iteration 507( 1) number of electron 511.9999818 magnetization
--------------------------------------------
Iteration 507( 2) number of electron 511.9999818 magnetization
--------------------------------------------
Iteration 507( 3) number of electron 511.9999818 magnetization
--------------------------------------------
Iteration 507( 4) number of electron 511.9999885 magnetization
--------------------------------------------
Iteration 507( 5) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 507( 6) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 507( 7) number of electron 511.9999885 magnetization
--------------------------------------------
Iteration 507( 8) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 507( 9) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 507( 10) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 507( 11) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 507( 12) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 507( 13) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 507( 14) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 507( 15) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 507( 16) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 507( 17) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 507( 18) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 507( 19) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 507( 20) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 507( 21) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 507( 22) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 507( 23) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 507( 24) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 507( 25) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 507( 26) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 507( 27) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 507( 28) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 507( 29) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 507( 30) number of electron 511.9999886 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -3.1441191 19.5945021 8.8819546 5.0818766 13.6145681 -4.8714852
in kB -3.7767576 23.5371759 10.6691217 6.1044176 16.3539998 -5.8516926
external PRESSURE = 10.1431800 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.05 kB
total pressure = 16.19 kB
Total+kin. 1.960 30.497 16.123 5.761 15.957 -5.623
energy-cutoff : 400.00
volume of cell : 1333.80
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.94444 0.17104 1.10478 -1.390793 -1.151917 0.624510
2.42333 0.42522 6.26010 -1.794718 1.115237 0.315968
4.09076 2.66281 2.85817 -1.905736 -2.255622 -3.408691
1.59510 2.79374 4.44646 0.366332 -0.905203 -0.772654
4.89869 0.64350 7.88682 0.934916 -1.201989 0.887932
2.53730 0.75702 12.97888 -1.891987 -0.508446 0.048408
4.28523 2.96053 9.41465 -0.142750 1.788631 0.515424
1.89905 3.02770 11.00870 -2.100818 -1.813345 0.160668
4.51481 4.89763 0.83805 -1.608095 2.537184 0.195199
2.10890 5.31892 5.88013 0.364090 2.009720 -0.057839
3.95234 7.40237 2.50705 -1.676631 1.519743 -1.170600
1.39896 7.69155 3.88706 -0.668298 -1.139594 3.848952
4.77217 5.41999 7.55140 -0.553321 -2.458880 -0.437614
2.23018 5.57785 12.61342 -1.300841 -2.253899 1.192151
4.02964 7.80857 9.12416 -0.200273 0.957103 0.757952
1.51696 7.70588 10.76758 2.070737 3.755207 2.837704
9.93059 0.21731 1.09082 2.163537 -0.076249 2.432562
7.53147 0.41380 6.21704 0.411798 0.931440 -0.886500
9.29958 2.64054 2.75151 -2.253133 -1.538399 -1.150192
6.82781 2.61757 4.33377 2.674245 -0.498432 -0.399445
10.16627 0.39128 7.91392 -2.312897 -0.177912 -1.003394
7.86837 0.66650 12.73040 -1.209775 -3.294779 1.129068
9.42017 2.92220 9.27066 1.612788 -0.018549 0.979122
7.00543 2.99481 10.95744 -2.090587 -1.370870 3.743251
9.61174 4.94522 0.88984 1.590604 -2.163100 -2.666635
7.31940 5.12265 5.85965 0.333158 0.836423 2.726621
8.97084 7.39186 2.29833 1.274557 1.097765 -0.752152
6.63075 7.41100 4.03987 0.411282 0.316376 2.349025
9.89664 5.20974 7.48378 0.763216 0.502675 2.859521
7.55538 5.45429 12.52797 -1.395701 0.252582 0.604823
9.30686 7.64839 9.15120 -1.940950 -0.872083 -1.349024
6.82439 7.70801 10.71298 -0.582130 -1.548321 -0.401298
4.26368 4.15483 2.26391 0.218298 0.368132 0.125630
2.14765 1.99139 5.79535 0.633176 0.300987 0.047872
4.60804 1.66696 1.54152 0.019675 2.571022 1.540148
1.62162 4.44183 4.64326 0.659871 -2.491618 -1.301038
2.42411 2.22211 3.09539 2.030006 1.662395 0.803666
0.73437 9.61769 0.42594 -0.598219 0.434067 -1.276223
3.24808 4.51817 -0.14151 3.360094 -0.505207 0.738623
4.38055 4.60133 8.91244 0.061969 -1.449962 1.235326
2.42996 2.25328 12.39378 -0.302534 1.541269 -0.888598
4.76601 2.23979 8.05902 0.242391 -0.775631 -0.478429
1.95021 4.61183 11.30146 0.175204 1.149844 0.284935
2.70359 2.53294 9.66441 1.009198 0.798571 0.200124
0.86514 9.77613 6.99123 1.117422 -0.193721 -1.254919
3.61051 5.06796 6.40895 1.180979 -0.224221 0.325510
4.27860 8.94853 2.00342 -0.164354 -0.381879 0.343951
2.00349 6.81025 5.24985 -0.447557 1.062947 -0.328440
4.28851 6.57562 1.17104 0.806504 -2.811764 -0.646398
1.56275 9.20872 4.43108 0.061470 0.007463 -0.628468
2.24046 7.24555 2.66186 3.264137 -0.000650 -2.014892
0.88520 4.69690 0.54673 -1.573309 1.206508 -1.593291
3.20664 9.51496 -0.47461 3.160328 -0.948724 0.893649
4.04422 9.37370 8.71417 0.574293 1.464019 -0.775850
2.31378 7.07276 12.13567 -1.291115 1.473809 -1.251031
4.64808 6.97140 7.88038 -0.008876 0.842685 -0.132456
1.60016 9.44656 11.22071 -0.430954 -2.987620 -1.163839
2.48887 7.45118 9.54090 0.051117 -0.484940 -1.723196
1.07718 5.00923 7.06902 0.004385 -0.431198 0.037474
3.43769 9.69700 6.26380 -1.279710 -0.075738 -1.537603
9.42194 4.15882 2.23551 -0.776746 0.134337 1.736800
7.68697 1.99348 5.60673 -1.407408 -2.538804 0.975798
9.48154 1.72464 1.36752 1.188001 1.634146 1.211913
7.11137 4.16242 4.67593 -0.750466 -0.236997 -2.780943
7.67530 2.10224 2.99327 0.114187 1.625264 0.813753
5.95092 9.34100 0.05420 0.233013 1.117464 -0.926590
8.93507 4.78903 13.06993 0.924907 1.209611 0.817118
9.69297 4.48946 8.97161 -0.252798 0.161911 -1.429141
7.79604 2.05797 12.10716 -0.809338 4.019751 -0.799119
9.80857 1.97268 7.99170 0.025107 0.676645 0.587395
7.05252 4.58808 11.26153 -0.199105 -0.187218 -0.194838
7.86779 2.79705 9.71836 1.160441 -1.060087 -4.059817
6.37410 0.30736 7.34059 0.374557 0.070473 0.254670
8.78977 4.80099 6.44275 0.324794 -0.603483 -0.460197
9.03546 8.97092 1.89865 -0.034910 -0.448899 0.097906
7.32187 6.63386 5.39783 -0.697626 1.722846 -1.605262
9.16438 6.45774 0.95596 0.334602 1.318459 0.123296
6.74165 8.96651 4.50312 -0.171509 0.775735 -0.444347
7.47562 7.06629 2.73012 -1.446434 -0.467933 0.001339
5.98873 4.72889 0.25558 0.565009 -0.386332 0.026509
8.89866 10.01072 12.72892 -0.662602 -1.565831 -2.096535
9.43200 9.23007 8.81127 0.051123 0.388675 -0.165700
7.55265 7.02636 12.09252 -0.334158 -0.469194 -0.819969
9.84638 6.76647 7.89938 -0.340338 1.140571 -0.571020
7.05131 9.24795 10.99822 0.557894 1.673091 0.093041
7.65063 7.29044 9.31553 0.552317 0.351742 1.040328
6.25377 4.88221 7.08324 -0.847206 0.551861 -0.169553
8.47915 9.57137 6.27616 2.468548 -0.434265 1.389435
5.08762 2.34954 4.27216 -0.566628 -2.592488 1.241476
5.25074 2.33653 10.99620 1.109122 4.089821 -3.333145
4.88871 6.96657 3.99553 -0.077448 -1.094588 0.802350
4.91820 7.55682 10.65918 2.978699 0.646620 0.581593
10.21387 2.36235 4.27808 -0.083123 -3.086705 -1.055694
10.45874 2.53508 10.73987 0.283257 0.375871 1.401161
10.07066 7.06620 3.70357 -0.370627 -0.448142 -0.293227
10.19091 7.20190 10.62258 -1.457211 0.236887 2.547708
9.98731 1.19942 4.29183 0.677123 1.749118 0.447903
4.56842 2.61307 5.20897 0.260512 0.040792 -0.004775
10.36318 1.45722 10.98355 -0.128192 0.337830 0.171600
4.69120 2.86699 11.70326 -0.695625 1.134612 1.790495
-0.15134 6.04174 3.74035 -0.227394 -0.120073 0.038402
4.59464 7.35818 5.03286 -0.276534 -0.734737 -1.374227
10.06556 6.10814 10.86062 -0.199443 0.854042 -0.183788
4.74415 8.23785 11.52303 -0.647087 -0.366943 -0.511998
5.12142 1.19344 4.21918 -0.465372 0.977296 0.224987
9.75934 2.78544 5.13973 -0.946892 0.426968 0.819204
4.94335 1.36919 11.07914 -0.211327 -3.152305 0.090465
10.01859 3.17242 11.58824 0.116918 -1.017014 -0.719596
4.93401 5.83005 3.91621 -0.408202 0.907954 0.593069
9.40462 7.36719 4.50562 0.034848 0.134567 0.784265
4.62796 6.56377 10.87674 -0.303903 -1.457669 0.804708
9.64750 7.90440 11.40862 0.973484 -1.537802 -0.859723
-----------------------------------------------------------------------------------
total drift: -0.001476 -0.029210 -0.015457
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.3245903184 eV
energy without entropy= -810.3511636372 energy(sigma->0) = -810.33344809
d Force = 0.9664640E-01[-0.160E+02, 0.162E+02] d Energy =-0.3347597E-02 0.100E+00
d Force =-0.9253372E+02[-0.315E+02,-0.154E+03] d Ewald =-0.4904707E+02-0.435E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 350520 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 508 -------------------------------------------
RANDOM_SEED = 599167370 351210 0
--------------------------------------- Ionic step 509 -------------------------------------------
RANDOM_SEED = 599167370 351900 0
--------------------------------------- Ionic step 510 -------------------------------------------
RANDOM_SEED = 599167370 352590 0
--------------------------------------- Ionic step 511 -------------------------------------------
RANDOM_SEED = 599167370 353280 0
--------------------------------------- Ionic step 512 -------------------------------------------
RANDOM_SEED = 599167370 353970 0
--------------------------------------- Ionic step 513 -------------------------------------------
RANDOM_SEED = 599167370 354660 0
--------------------------------------- Ionic step 514 -------------------------------------------
RANDOM_SEED = 599167370 355350 0
--------------------------------------- Ionic step 515 -------------------------------------------
RANDOM_SEED = 599167370 356040 0
--------------------------------------- Ionic step 516 -------------------------------------------
RANDOM_SEED = 599167370 356730 0
--------------------------------------- Ionic step 517 -------------------------------------------
RANDOM_SEED = 599167370 357420 0
--------------------------------------- Ionic step 518 -------------------------------------------
--------------------------------------------
Iteration 518( 1) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 518( 2) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 518( 3) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 518( 4) number of electron 512.0000274 magnetization
--------------------------------------------
Iteration 518( 5) number of electron 512.0000273 magnetization
--------------------------------------------
Iteration 518( 6) number of electron 512.0000273 magnetization
--------------------------------------------
Iteration 518( 7) number of electron 512.0000273 magnetization
--------------------------------------------
Iteration 518( 8) number of electron 512.0000273 magnetization
--------------------------------------------
Iteration 518( 9) number of electron 512.0000273 magnetization
--------------------------------------------
Iteration 518( 10) number of electron 512.0000273 magnetization
--------------------------------------------
Iteration 518( 11) number of electron 512.0000273 magnetization
--------------------------------------------
Iteration 518( 12) number of electron 512.0000273 magnetization
--------------------------------------------
Iteration 518( 13) number of electron 512.0000273 magnetization
--------------------------------------------
Iteration 518( 14) number of electron 512.0000273 magnetization
--------------------------------------------
Iteration 518( 15) number of electron 512.0000273 magnetization
--------------------------------------------
Iteration 518( 16) number of electron 512.0000273 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -9.5151448 11.6290476 -3.2940588 12.2081931 12.1176273 -4.4569462
in kB -11.4609247 14.0071057 -3.9676706 14.7046823 14.5955965 -5.3683602
external PRESSURE = -0.4738299 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.60 kB
total pressure = 6.13 kB
Total+kin. -5.835 20.581 3.640 14.541 14.093 -4.881
energy-cutoff : 400.00
volume of cell : 1330.17
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.92709 0.13567 1.15234 -0.326733 -1.145675 -0.777760
2.32328 0.48863 6.23445 0.438674 0.802660 -1.006197
3.99462 2.56406 2.78609 2.326586 0.231494 2.317379
1.61968 2.70475 4.33946 -1.181346 1.706499 1.741126
4.84915 0.58822 7.84657 1.989353 -0.621560 -0.235654
2.47045 0.74129 13.01627 1.861621 -0.446467 -2.444842
4.34891 3.01485 9.39275 -2.386861 -0.133014 -0.785686
1.81842 2.95703 10.89155 1.940139 0.689902 1.711114
4.45105 4.98201 0.93413 1.432013 -3.272620 -0.011310
2.12700 5.26461 5.82249 -0.397756 0.765019 -0.227594
3.95635 7.37980 2.52447 -0.127589 0.840747 -1.773988
1.50055 7.63271 4.00256 -1.953899 0.625659 -0.265508
4.77596 5.31668 7.56407 -1.501418 0.906010 -0.365977
2.27037 5.50735 12.61035 1.535059 0.699590 0.823033
3.95612 7.74112 9.10954 0.589690 1.089231 0.229320
1.56591 7.79643 10.81956 0.170741 -1.308586 -0.045833
9.94745 0.13870 1.10676 -2.353004 1.937184 0.684271
7.49353 0.39213 6.17014 0.273616 -0.715803 1.229750
9.18560 2.59455 2.69319 1.326426 -0.556381 -0.718825
6.80685 2.56330 4.26631 -1.604823 0.898597 0.798340
10.10247 0.42670 7.90439 -0.004812 -0.253233 -0.847309
7.84316 0.61289 12.72562 1.482892 0.685722 2.377177
9.47578 2.90918 9.31908 -2.191613 1.422283 -1.664852
6.98903 2.89386 10.93721 1.382533 1.777610 -1.189086
9.62769 4.86917 0.76342 0.135294 0.288461 2.293373
7.32581 5.05355 5.90821 0.256594 1.035402 0.777666
9.00278 7.37681 2.27762 -0.878024 -0.503859 0.481972
6.64864 7.38045 4.14241 -0.248402 -1.464186 0.359462
9.88624 5.20286 7.59518 1.992294 0.179299 -4.380812
7.45204 5.41477 12.46934 -0.512009 -0.564579 0.435428
9.25410 7.66320 9.13933 3.204181 0.033004 0.775038
6.80015 7.65695 10.61198 0.551706 0.594183 2.931237
4.19811 4.14159 2.39126 0.852466 0.387116 -1.411176
2.19351 2.11744 5.81009 -0.108138 -1.380066 -0.516392
4.58083 1.59937 1.67258 0.807505 0.993005 -1.428669
1.84804 4.38822 4.49130 0.032566 -1.502069 -0.456936
2.44167 2.31293 3.04421 -0.475108 -0.947775 -1.123568
0.69494 9.59964 0.39323 1.110326 -0.251423 0.034646
3.35453 4.48171 -0.11599 -0.196969 -0.251031 -0.384906
4.33187 4.52630 8.91580 0.562884 1.965959 -0.130635
2.38553 2.19953 12.27731 -0.358724 -0.108988 0.012764
4.94675 2.20770 8.15733 -0.404968 -2.013203 -1.517832
2.05657 4.57221 11.37134 -1.043050 -2.376772 -2.823423
2.74544 2.61234 9.58121 -0.394142 0.132915 0.579454
0.86822 9.79891 6.97287 -0.416047 0.216935 -0.890388
3.60550 5.05066 6.42881 0.997319 -0.262986 0.033287
4.16396 8.88662 1.95692 0.895352 -0.052204 0.672342
1.87351 6.84508 5.36001 1.179750 -1.019877 0.902308
4.25053 6.48448 1.21873 0.346942 1.694553 -0.181150
1.61394 9.24869 4.33160 -0.147351 0.124464 0.447506
2.33579 7.31669 2.64483 -0.539344 -0.401837 1.101507
0.85517 4.68458 0.40688 -0.892209 0.212664 -0.021071
3.23322 9.47747 -0.47761 0.535996 0.023446 0.172484
4.08309 9.35963 8.70100 -0.132072 -0.050126 -0.094388
2.42321 7.04764 12.07672 -1.078224 -0.257745 -0.407920
4.59972 6.95292 7.84561 0.385049 -1.356011 -0.343926
1.59968 9.32112 11.25420 0.604373 2.053609 0.761012
2.35187 7.41416 9.36245 0.191953 0.455282 1.132089
1.03203 4.79766 6.90354 -1.736641 0.728258 1.536890
3.39811 9.66772 6.10772 -0.178255 1.079995 0.937649
9.34871 4.13367 2.25396 0.194673 1.805809 -1.144676
7.41762 1.87481 5.57957 1.264079 -0.251561 0.841418
9.64040 1.77732 1.32210 0.418356 -1.341632 0.518016
7.05509 4.19779 4.61253 -0.878830 -1.964960 -1.746544
7.63583 2.20468 2.92245 -1.183232 -0.066217 0.078433
5.99665 9.40887 0.06424 -1.759521 0.702568 0.893137
8.91411 4.81767 13.06263 -1.340756 0.532550 -1.114525
9.51201 4.48343 8.88438 0.276471 -1.583650 3.322710
7.69283 2.16324 12.27119 -0.442001 0.693046 -1.229467
9.80738 2.02518 8.00973 0.891855 -0.583529 0.069179
7.06978 4.57838 11.10896 0.460209 -0.947850 0.939521
7.84606 2.75073 9.48846 -0.859452 -1.220697 2.089304
6.41696 0.26306 7.38705 -0.566980 -0.294276 -0.083978
8.78121 4.79479 6.47767 1.115821 -0.580538 0.150630
8.90701 8.95517 1.88714 0.685214 0.451195 -0.459671
7.36638 6.59958 5.45400 -1.006826 1.478371 -1.240819
9.39240 6.51520 0.87708 -0.261398 -0.268197 1.356523
6.73609 8.94977 4.45808 -0.195457 0.806801 0.044460
7.38272 7.11068 2.71879 1.472724 -0.592886 -0.401283
5.92249 4.70505 0.21389 -0.203770 -0.362620 0.827109
8.96786 9.86839 12.61882 -1.053051 0.468532 -0.117729
9.60708 9.24781 8.82950 -1.349084 0.000833 -0.626812
7.44992 6.96645 12.03306 -0.127244 0.296335 -1.150092
9.85833 6.76452 7.87762 -0.287774 2.107048 0.801812
7.03127 9.24728 11.07116 -0.721269 -1.847031 -3.415650
7.71970 7.32406 9.33456 -1.935224 -0.250875 -0.639993
6.25516 4.84530 7.11861 -0.713360 0.138130 0.012984
8.53113 9.62417 6.21258 0.545927 -0.269704 0.728520
5.00996 2.05606 4.41893 -0.987038 2.445750 -1.517058
5.20789 2.59351 10.82467 2.793942 5.647269 0.297185
4.89208 6.81237 3.92949 0.238068 -0.292113 0.986881
5.01824 7.43992 10.65490 -1.350366 -2.251359 -2.468950
10.15562 2.20247 4.21803 0.641046 -1.285433 1.181487
10.42579 2.55410 10.72493 -2.259703 -1.344164 3.226685
10.06989 7.11966 3.79942 -2.251903 0.744888 0.230918
10.10749 7.30944 10.80059 -0.106479 0.175876 0.877398
10.07927 1.03538 4.41263 -0.008860 2.080012 -0.226766
4.60029 2.66236 5.28268 0.469191 -0.320065 -0.667875
10.00116 1.44022 10.85967 1.485945 1.853972 0.193957
4.92519 3.10042 11.72095 -0.698840 0.930506 0.839055
9.97353 6.05042 3.97510 0.093158 -0.604414 0.106632
4.30532 7.27032 4.74169 0.176004 -0.353238 0.556215
10.15890 6.20667 10.84740 -0.606800 -0.118895 0.261835
4.71597 8.26461 11.24162 -0.692329 0.592649 1.641740
4.79087 1.02091 4.67264 0.327955 -0.312787 -0.316411
9.84845 2.75906 5.16207 -0.419569 -0.661528 -0.890675
5.11107 1.68881 11.07383 -1.295130 -7.754075 1.532133
9.92334 3.18294 11.61414 0.887633 -1.247747 -1.532841
4.79153 5.68225 3.93454 0.074436 1.083971 0.181173
9.34147 7.56037 4.63185 1.713550 -0.542018 -1.270645
4.63477 6.38563 10.92060 0.712082 1.567867 0.282601
9.62212 7.78317 11.81809 1.012620 -1.183824 -2.629768
-----------------------------------------------------------------------------------
total drift: 0.011072 -0.035226 -0.006567
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.1094485173 eV
energy without entropy= -811.1229222163 energy(sigma->0) = -811.11393975
d Force = 0.4104796E+00[-0.158E+02, 0.166E+02] d Energy = 0.7848582E+00-0.374E+00
d Force = 0.8821674E+02[ 0.763E+02, 0.100E+03] d Ewald = 0.1103931E+03-0.222E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 358110 0
maximum distance moved by ions : 0.16E-01
--------------------------------------- Ionic step 519 -------------------------------------------
RANDOM_SEED = 599167370 358800 0
--------------------------------------- Ionic step 520 -------------------------------------------
RANDOM_SEED = 599167370 359490 0
--------------------------------------- Ionic step 521 -------------------------------------------
RANDOM_SEED = 599167370 360180 0
--------------------------------------- Ionic step 522 -------------------------------------------
RANDOM_SEED = 599167370 360870 0
--------------------------------------- Ionic step 523 -------------------------------------------
RANDOM_SEED = 599167370 361560 0
--------------------------------------- Ionic step 524 -------------------------------------------
RANDOM_SEED = 599167370 362250 0
--------------------------------------- Ionic step 525 -------------------------------------------
RANDOM_SEED = 599167370 362940 0
--------------------------------------- Ionic step 526 -------------------------------------------
RANDOM_SEED = 599167370 363630 0
--------------------------------------- Ionic step 527 -------------------------------------------
RANDOM_SEED = 599167370 364320 0
--------------------------------------- Ionic step 528 -------------------------------------------
RANDOM_SEED = 599167370 365010 0
--------------------------------------- Ionic step 529 -------------------------------------------
RANDOM_SEED = 599167370 365700 0
--------------------------------------- Ionic step 530 -------------------------------------------
RANDOM_SEED = 599167370 366390 0
--------------------------------------- Ionic step 531 -------------------------------------------
RANDOM_SEED = 599167370 367080 0
--------------------------------------- Ionic step 532 -------------------------------------------
--------------------------------------------
Iteration 532( 1) number of electron 512.0000273 magnetization
--------------------------------------------
Iteration 532( 2) number of electron 512.0000273 magnetization
--------------------------------------------
Iteration 532( 3) number of electron 512.0000273 magnetization
--------------------------------------------
Iteration 532( 4) number of electron 511.9999843 magnetization
--------------------------------------------
Iteration 532( 5) number of electron 511.9999842 magnetization
--------------------------------------------
Iteration 532( 6) number of electron 511.9999841 magnetization
--------------------------------------------
Iteration 532( 7) number of electron 511.9999842 magnetization
--------------------------------------------
Iteration 532( 8) number of electron 511.9999842 magnetization
--------------------------------------------
Iteration 532( 9) number of electron 511.9999842 magnetization
--------------------------------------------
Iteration 532( 10) number of electron 511.9999842 magnetization
--------------------------------------------
Iteration 532( 11) number of electron 511.9999842 magnetization
--------------------------------------------
Iteration 532( 12) number of electron 511.9999842 magnetization
--------------------------------------------
Iteration 532( 13) number of electron 511.9999842 magnetization
--------------------------------------------
Iteration 532( 14) number of electron 511.9999842 magnetization
--------------------------------------------
Iteration 532( 15) number of electron 511.9999842 magnetization
--------------------------------------------
Iteration 532( 16) number of electron 511.9999842 magnetization
--------------------------------------------
Iteration 532( 17) number of electron 511.9999842 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -12.4507548 -1.9229070 0.5918551 5.3838916 0.4502396 5.1129608
in kB -15.0430826 -2.3232687 0.7150831 6.5048527 0.5439824 6.1775124
external PRESSURE = -5.5504227 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.72 kB
total pressure = 1.17 kB
Total+kin. -7.358 4.138 6.739 6.162 0.615 6.031
energy-cutoff : 400.00
volume of cell : 1326.08
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.91044 0.12508 1.11101 -0.346110 1.939540 0.280682
2.30307 0.54801 6.27491 -0.697936 0.819132 -1.930599
4.02287 2.51442 2.79074 -0.069865 0.674284 -1.009077
1.52434 2.73924 4.28574 0.763826 -0.370983 -0.412433
4.92251 0.57397 7.86695 0.787065 -0.629457 -1.311766
2.62075 0.72590 12.88162 -2.249367 0.106961 -1.072282
4.22435 2.96591 9.40744 2.053347 0.703859 -0.537968
1.88142 2.97908 10.92443 -2.476671 0.758196 0.170946
4.53219 4.81093 0.96438 2.176777 1.796855 -1.136079
2.05749 5.25552 5.71972 1.410778 0.938828 2.134232
3.98699 7.40737 2.49617 -2.603791 -0.625791 -0.794716
1.32318 7.61343 4.06109 0.456561 1.455109 -0.014822
4.65573 5.33775 7.53785 0.186603 -2.261194 -1.048712
2.29735 5.41496 12.65759 0.001375 0.663016 -2.019490
4.01647 7.74825 9.09098 0.340553 1.294997 -0.131742
1.63816 7.73803 10.85403 -0.366053 -0.156097 -0.854036
9.92356 0.15393 1.02049 -0.582408 2.423120 -1.325627
7.46300 0.29356 6.18698 0.600202 0.168058 0.411519
9.08112 2.55090 2.74286 -0.889098 -1.086497 -1.336536
6.63417 2.52370 4.35103 1.808509 1.319706 -2.270423
10.10024 0.48292 7.82994 0.170000 -0.946543 2.299267
7.82628 0.67389 12.75589 -1.232303 -0.423057 -1.216918
9.39966 2.89044 9.33661 -0.433179 1.669461 -1.034008
7.06744 2.83734 10.98336 -3.191524 -0.032735 0.728937
9.49377 4.77362 0.86421 2.507319 0.172345 1.107008
7.34419 5.00395 5.93436 -0.269931 1.264004 0.808413
8.90889 7.39231 2.20834 0.478968 -2.334769 2.956450
6.56253 7.25410 4.13216 -0.845946 -0.146801 0.686838
9.96647 5.21161 7.59461 -0.825674 0.715977 1.049330
7.36075 5.35809 12.49812 -0.137087 -1.618450 -0.982988
9.28927 7.74153 9.18537 0.300609 -2.306168 -1.150119
6.80426 7.65764 10.70638 -1.005314 0.157713 0.122342
4.22728 4.08217 2.33179 0.495348 -0.166965 1.016828
2.20691 2.09268 5.64499 -0.325325 -1.128431 0.673807
4.76672 1.69479 1.59776 -0.400956 -0.501873 -0.490549
1.87274 4.32940 4.46659 -1.286301 -0.621003 -1.688473
2.41201 2.44358 2.91615 -0.887462 -1.176837 0.298033
1.19639 0.09903 0.74940 0.690167 -0.536998 -0.142624
3.44843 4.48387 -0.15600 -1.436265 -0.513485 -0.789386
4.45866 4.60951 9.03514 -0.670410 -1.232805 -0.870507
2.44126 2.20096 12.23498 0.326408 0.449005 0.159233
4.95151 2.14803 8.13294 -1.132718 1.388690 0.724403
2.01595 4.61946 11.20215 0.311550 -0.789711 1.120382
2.62867 2.62733 9.52917 0.654878 -0.116394 -0.457209
0.80772 9.74167 6.90403 -0.165821 0.654321 0.006512
3.58121 4.90481 6.24660 1.505392 0.793108 2.257672
4.05892 8.93329 1.91484 0.590773 -0.706519 0.728791
1.99327 6.84111 5.30709 -0.208656 -1.883998 1.813645
4.45750 6.46695 1.18857 -0.220865 -0.278073 1.149072
1.53990 9.18684 4.52099 -0.720094 -0.566504 -1.613014
2.31535 7.30380 2.83729 1.314102 -0.298126 -1.767969
0.77887 4.57432 0.35648 -1.105280 0.373591 0.135369
3.66111 10.10732 12.77114 0.874136 -0.836585 0.373401
4.15176 9.36355 8.65727 -0.532625 -1.720612 1.771395
2.38897 6.98593 12.08167 -0.194675 -1.012047 1.450077
4.65873 6.90412 7.83623 -0.884326 0.944377 -0.194648
1.63187 9.34016 11.16620 0.906490 0.330528 0.471836
2.45220 7.41579 9.44270 -0.212496 0.247173 -0.072482
1.06624 4.73836 6.92030 -0.759710 1.167260 0.276558
3.26185 9.79158 6.27241 3.015887 0.210674 0.806620
9.35254 4.10349 2.35170 -0.084079 0.476196 -0.217995
7.32908 1.84313 5.62499 0.779613 -1.910077 0.857670
9.61093 1.76186 1.36437 -0.018053 -1.221008 0.330611
7.18924 4.09192 4.61703 -1.287336 -0.761867 -0.544468
7.43024 2.20657 2.84376 0.342122 0.264673 1.990686
5.91400 9.47821 0.03444 0.443715 -0.553410 0.120229
8.39625 4.33828 -0.16174 0.574457 -0.880986 -1.438291
9.58330 4.52191 9.05545 0.269066 -0.790323 -0.724217
7.72194 2.26850 12.40425 -0.281789 -0.531912 -1.128616
9.93360 2.06332 8.02321 -0.105298 0.763886 0.095097
7.00799 4.44282 11.15021 1.037213 1.734087 0.899249
7.79145 2.48315 9.59580 1.337097 -0.135564 -0.509269
5.99689 9.79599 6.91867 -1.427757 -0.329338 -0.034552
8.77952 4.68623 6.59775 0.308816 0.218452 -0.346650
8.95466 8.89828 1.73898 -0.146548 0.707527 0.325181
7.28000 6.57337 5.43135 0.186637 -0.402250 -0.143139
9.28289 6.36460 1.04796 0.449353 0.367148 -0.907950
6.62081 8.86603 4.46128 0.406077 0.878144 0.260032
7.40538 7.00983 2.76481 -0.565314 0.112980 -0.517077
6.02568 4.42436 0.29730 -3.084513 0.310060 2.005995
8.87239 9.91193 12.50105 2.502037 0.057573 2.418007
9.47556 9.27772 8.74934 -0.445965 0.796207 0.021754
7.37424 6.88980 12.09332 -0.142571 1.351438 -1.092506
9.90377 6.84837 7.87544 -0.225215 -0.752145 0.019181
7.09472 9.26803 10.97111 -0.797700 0.199243 0.014486
7.67194 7.28692 9.34569 0.360685 0.458500 0.698728
6.17998 4.89976 7.07117 -0.709979 -0.338775 -0.287112
8.47079 9.62503 6.36365 -1.714007 -0.627362 -2.572387
4.86663 2.10905 4.30749 0.980709 -0.263594 0.837704
5.13215 2.47972 10.98135 0.909094 0.470245 1.114666
4.70695 6.85026 4.06418 0.863434 -0.680504 0.873112
4.92377 7.38355 10.61688 0.641438 1.292987 0.688367
10.08276 2.06509 4.19452 0.355262 -0.258512 0.620214
10.39061 2.40967 10.70569 0.720112 0.514596 2.595434
9.92029 7.04700 3.81970 -1.846677 2.392423 -1.057490
10.20527 7.19125 10.70219 -1.185479 0.699438 0.019129
10.06191 0.96391 4.39342 0.139145 0.477145 -0.450889
4.49379 2.48802 5.25337 -0.460916 0.434102 0.184469
10.33309 1.35793 10.48569 0.300861 -1.174513 0.519814
4.82780 3.20464 11.82665 0.307262 -0.875955 -1.020746
9.77231 5.98813 4.03457 -0.422550 -0.053577 0.269333
4.20222 7.28339 5.02278 0.821189 -0.611736 -1.711879
10.00277 6.13875 10.85686 0.084686 -0.638223 -0.403308
4.47489 8.17430 11.34251 0.743470 -1.412454 -0.630924
4.85609 1.01539 4.43193 -0.028867 -0.127077 -0.175791
9.63802 2.46600 5.10882 -0.282868 0.339502 0.244807
4.93075 1.45076 11.40573 0.021301 0.889438 -0.892662
9.84189 2.56641 11.69159 0.664452 -0.106760 -0.962779
4.43966 5.71414 3.96734 0.675010 1.708218 0.389214
9.20513 7.79888 4.37679 1.455952 -1.617527 0.095310
4.50429 6.37280 10.80687 0.644529 0.326261 0.463863
9.54830 7.64604 11.46219 0.582126 0.293012 0.467086
-----------------------------------------------------------------------------------
total drift: 0.004821 0.052413 -0.018871
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -812.3633608152 eV
energy without entropy= -812.4387294320 energy(sigma->0) = -812.38848369
d Force = 0.1638065E+01[-0.128E+02, 0.161E+02] d Energy = 0.1253912E+01 0.384E+00
d Force = 0.2411599E+02[-0.153E+02, 0.635E+02] d Ewald = 0.4309741E+02-0.190E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 367770 0
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 533 -------------------------------------------
RANDOM_SEED = 599167370 368460 0
--------------------------------------- Ionic step 534 -------------------------------------------
RANDOM_SEED = 599167370 369150 0
--------------------------------------- Ionic step 535 -------------------------------------------
RANDOM_SEED = 599167370 369840 0
--------------------------------------- Ionic step 536 -------------------------------------------
RANDOM_SEED = 599167370 370530 0
--------------------------------------- Ionic step 537 -------------------------------------------
RANDOM_SEED = 599167370 371220 0
--------------------------------------- Ionic step 538 -------------------------------------------
RANDOM_SEED = 599167370 371910 0
--------------------------------------- Ionic step 539 -------------------------------------------
RANDOM_SEED = 599167370 372600 0
--------------------------------------- Ionic step 540 -------------------------------------------
RANDOM_SEED = 599167370 373290 0
--------------------------------------- Ionic step 541 -------------------------------------------
RANDOM_SEED = 599167370 373980 0
--------------------------------------- Ionic step 542 -------------------------------------------
RANDOM_SEED = 599167370 374670 0
--------------------------------------- Ionic step 543 -------------------------------------------
RANDOM_SEED = 599167370 375360 0
--------------------------------------- Ionic step 544 -------------------------------------------
--------------------------------------------
Iteration 544( 1) number of electron 511.9999842 magnetization
--------------------------------------------
Iteration 544( 2) number of electron 511.9999842 magnetization
--------------------------------------------
Iteration 544( 3) number of electron 511.9999842 magnetization
--------------------------------------------
Iteration 544( 4) number of electron 511.9999624 magnetization
--------------------------------------------
Iteration 544( 5) number of electron 511.9999625 magnetization
--------------------------------------------
Iteration 544( 6) number of electron 511.9999626 magnetization
--------------------------------------------
Iteration 544( 7) number of electron 511.9999626 magnetization
--------------------------------------------
Iteration 544( 8) number of electron 511.9999626 magnetization
--------------------------------------------
Iteration 544( 9) number of electron 511.9999626 magnetization
--------------------------------------------
Iteration 544( 10) number of electron 511.9999626 magnetization
--------------------------------------------
Iteration 544( 11) number of electron 511.9999626 magnetization
--------------------------------------------
Iteration 544( 12) number of electron 511.9999626 magnetization
--------------------------------------------
Iteration 544( 13) number of electron 511.9999626 magnetization
--------------------------------------------
Iteration 544( 14) number of electron 511.9999626 magnetization
--------------------------------------------
Iteration 544( 15) number of electron 511.9999626 magnetization
--------------------------------------------
Iteration 544( 16) number of electron 511.9999626 magnetization
--------------------------------------------
Iteration 544( 17) number of electron 511.9999626 magnetization
--------------------------------------------
Iteration 544( 18) number of electron 511.9999626 magnetization
--------------------------------------------
Iteration 544( 19) number of electron 511.9999626 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -22.6644356 6.6749627 -18.7079640 12.2673690 7.6451843 0.8462434
in kB -27.4531866 8.0853104 -22.6607552 14.8593318 9.2605293 1.0250455
external PRESSURE = -14.0095438 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.13 kB
total pressure = -7.88 kB
Total+kin. -21.594 14.085 -16.118 15.269 9.579 1.198
energy-cutoff : 400.00
volume of cell : 1322.70
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.90149 0.15729 1.07430 0.432456 2.881295 0.193352
2.31949 0.54906 6.21756 -1.365158 -1.501242 1.358059
4.00448 2.58870 2.78606 -2.146654 1.724480 1.153294
1.51914 2.70523 4.29947 1.382736 -1.344215 -1.582186
4.97960 0.60324 7.89248 -1.660526 -1.680743 -0.859862
2.67702 0.75927 12.77063 -0.518972 0.385712 -0.247020
4.17790 2.99070 9.41217 -0.007095 -0.227961 -1.979234
1.73376 2.96811 10.92445 4.293376 -0.033567 0.090267
4.59021 4.90330 0.94200 0.727984 -2.810495 -0.699312
2.10158 5.18191 5.83119 -1.806752 1.260839 -1.937209
3.83656 7.42077 2.39675 1.969804 0.049378 -0.945422
1.31645 7.64442 4.08954 0.167076 -2.328461 -1.281114
4.67880 5.32063 7.53870 0.911553 -1.931726 -0.425192
2.28412 5.42288 12.60739 1.545575 0.591818 0.597988
4.02265 7.84541 9.07492 0.504759 -1.313490 0.043786
1.62193 7.65637 10.74791 -0.090484 1.276576 1.102753
9.96723 0.17695 0.95107 -0.225748 -0.747961 1.851958
7.48880 0.31733 6.16461 -1.348515 -0.824412 2.179141
9.02848 2.57504 2.65567 -0.206666 -1.288754 2.925818
6.69575 2.49908 4.39432 -1.592302 1.667841 1.033974
9.97049 0.49308 7.86681 3.535940 1.454129 0.938448
7.81787 0.65596 12.70510 -0.185085 0.352657 0.133329
9.38831 2.95472 9.38449 0.206091 -2.359725 0.430949
6.90941 2.86574 10.92271 -0.539874 0.199753 0.637568
9.53420 4.74956 0.84821 -1.527693 -0.260490 0.083844
7.36909 5.06713 5.90572 -0.244254 0.505948 -1.284739
8.84725 7.36695 2.26210 -0.128633 -1.132165 1.211242
6.49958 7.30011 4.07883 0.757533 0.889094 0.992564
9.90091 5.25791 7.65604 1.549799 -2.394267 -0.490523
7.31278 5.33897 12.44498 1.738115 0.277308 2.264445
9.31005 7.74497 9.14765 -1.492423 -1.182116 1.186380
6.79875 7.76010 10.71085 -1.272376 -2.025837 0.991193
4.36523 4.15304 2.38430 -0.501074 0.605066 -0.437191
2.11230 2.04292 5.75355 -0.206971 1.807306 -1.873612
4.68441 1.78178 1.65857 1.689494 -4.062844 -4.040175
1.70244 4.27991 4.47803 1.157981 2.006798 1.249891
2.32726 2.33215 2.78720 0.637843 0.395187 2.504036
1.28687 0.03502 0.71935 0.257171 0.255384 -1.343722
3.89612 4.98292 13.07534 -2.426703 0.889700 0.251795
4.33226 4.54766 8.93614 0.052753 -0.136321 -0.260699
2.62707 2.42354 12.31975 -1.265173 -2.846425 -0.788792
4.90146 2.13166 8.16097 -0.667918 2.931746 1.054177
2.01925 4.57696 11.24367 -0.739848 -0.158557 -0.618721
2.58240 2.52858 9.51732 0.303020 0.909871 1.221593
0.73989 9.73765 6.82509 -1.221277 0.513728 0.616108
3.56873 5.07421 6.39405 0.745687 -0.974945 -0.253678
4.00196 9.01469 1.87254 0.471032 -2.342122 1.310071
1.86041 6.76886 5.37746 0.360912 -0.830498 -0.187136
4.48864 6.46465 1.10512 -1.312569 2.995392 1.692602
1.52007 9.13725 4.49085 0.395996 2.105277 -0.442298
2.27702 7.44667 2.69851 -1.939013 -1.024539 0.979839
0.74353 4.55677 0.34332 2.189617 0.043047 -1.018733
3.78161 9.97205 12.63825 -0.806888 0.567544 0.243744
4.08722 9.40213 8.70583 0.004445 0.013757 0.283668
2.23284 7.06847 12.17746 0.095986 -2.274308 0.254599
4.61386 6.83754 7.89707 -0.048603 2.894408 0.226425
1.77188 9.27551 11.04819 0.311350 1.905497 0.850316
2.48116 7.37631 9.39559 -0.419007 -0.221701 -0.170397
1.02121 4.80630 6.94269 -0.926248 0.418194 1.630217
3.74578 0.25274 6.83337 2.200407 -0.294712 0.167472
9.36484 4.12496 2.38252 -0.555975 0.294337 -1.557775
7.42475 1.84419 5.72595 -0.450666 0.504359 -0.846078
9.52908 1.67090 1.42443 0.259595 -0.149261 -1.255893
7.06769 4.09730 4.60963 0.378367 0.600726 0.464754
7.39162 2.15589 3.00326 2.322303 -0.147384 -1.632991
5.98149 9.42623 0.09323 0.097971 0.527904 -0.572561
8.81166 4.79116 13.04463 0.105342 0.552054 -0.282827
9.68318 4.53667 9.13453 -0.571810 -0.245720 -0.459777
7.72207 2.20898 12.19522 -0.682603 -0.614882 0.758650
10.04766 2.19603 8.03520 -1.519349 -1.738196 0.951138
6.94921 4.50028 11.12270 0.460124 0.183617 -0.370390
7.77951 2.37117 9.66028 2.109124 1.356230 -1.730086
5.99488 9.78138 6.99768 1.325618 -0.648894 -2.117487
8.84372 4.73537 6.56141 -1.842857 0.379894 -0.487165
9.03979 8.87485 1.77509 0.180191 1.217594 -1.656397
7.28280 6.66034 5.37876 0.147510 -1.698204 0.590076
9.22783 6.29172 1.10070 0.138659 1.642672 -0.281170
6.69924 8.90816 4.44866 -0.380458 0.165075 -0.546727
7.26251 6.97023 2.70381 1.331741 0.504916 -1.033867
6.08991 4.38632 0.40790 -1.141020 1.053185 -0.469950
8.93271 9.90361 12.48603 -0.206375 0.151336 0.712870
9.28802 9.33330 8.80787 0.368434 0.299603 -0.875319
7.37237 6.95808 12.11228 -0.682816 -0.451783 -0.818713
9.88190 6.79418 7.95832 -0.173733 2.104927 -0.513543
7.00018 9.31160 10.91100 0.057969 2.117449 0.793136
7.71490 7.36658 9.46300 0.710400 -0.550533 -1.452138
6.10780 4.80751 6.86869 -1.023330 0.416576 1.634930
8.47204 9.63704 6.24877 -0.203837 -0.693567 -0.605619
4.80119 2.23871 4.37896 1.445710 -1.716398 0.760821
5.10868 2.61005 10.88315 1.029235 2.276589 0.522736
4.77652 6.88373 3.94001 -1.776738 -0.370978 0.568433
4.97757 7.42024 10.54039 0.216326 1.159394 2.444996
10.11614 2.13008 4.16725 -1.479243 -3.603998 -2.032641
10.39389 2.31508 10.88456 -1.790990 -1.768767 -0.748428
9.86758 7.07407 3.81351 -0.366438 1.548816 -0.955726
10.13587 7.10966 10.65361 1.733441 -0.777634 0.967713
10.16459 0.90239 3.94411 -0.062618 2.686888 0.875090
4.37050 2.63932 5.29934 0.064877 0.403790 -0.022474
10.34978 1.07856 10.91601 -0.071172 3.316356 0.215342
4.73799 3.20093 11.73874 0.051980 0.002960 -0.085515
9.82863 6.02227 3.71609 0.004943 -1.787363 0.598345
4.20377 7.29806 4.82810 0.595780 -0.252951 -0.691736
0.07660 6.07381 10.63726 -0.977755 1.021176 -0.630226
4.47213 8.05779 11.50870 1.287661 -2.212128 -2.213138
4.66153 1.11251 4.51453 0.169051 0.904397 -0.233085
9.63759 2.24499 5.12400 -0.447410 0.110821 0.544375
4.82781 1.64947 11.06548 -0.656661 -3.209883 0.672440
10.13702 2.88915 11.79186 -1.097490 -0.675079 0.360145
4.71231 5.75517 4.05933 -0.114508 0.979332 -0.442602
9.19231 7.42524 4.60986 0.432784 -0.236142 0.210460
4.93239 6.30183 10.52891 -0.510073 0.494194 0.750729
9.68023 7.29791 11.64891 0.055461 0.332138 -0.536410
-----------------------------------------------------------------------------------
total drift: 0.050662 -0.020315 0.008663
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.3594714981 eV
energy without entropy= -810.4318976789 energy(sigma->0) = -810.38361356
d Force =-0.2118237E+01[-0.162E+02, 0.120E+02] d Energy =-0.2003889E+01-0.114E+00
d Force = 0.1301652E+03[ 0.119E+03, 0.142E+03] d Ewald = 0.1488391E+03-0.187E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 376050 0
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 545 -------------------------------------------
RANDOM_SEED = 599167370 376740 0
--------------------------------------- Ionic step 546 -------------------------------------------
RANDOM_SEED = 599167370 377430 0
--------------------------------------- Ionic step 547 -------------------------------------------
RANDOM_SEED = 599167370 378120 0
--------------------------------------- Ionic step 548 -------------------------------------------
RANDOM_SEED = 599167370 378810 0
--------------------------------------- Ionic step 549 -------------------------------------------
RANDOM_SEED = 599167370 379500 0
--------------------------------------- Ionic step 550 -------------------------------------------
RANDOM_SEED = 599167370 380190 0
--------------------------------------- Ionic step 551 -------------------------------------------
RANDOM_SEED = 599167370 380880 0
--------------------------------------- Ionic step 552 -------------------------------------------
RANDOM_SEED = 599167370 381570 0
--------------------------------------- Ionic step 553 -------------------------------------------
RANDOM_SEED = 599167370 382260 0
--------------------------------------- Ionic step 554 -------------------------------------------
RANDOM_SEED = 599167370 382950 0
--------------------------------------- Ionic step 555 -------------------------------------------
RANDOM_SEED = 599167370 383640 0
--------------------------------------- Ionic step 556 -------------------------------------------
RANDOM_SEED = 599167370 384330 0
--------------------------------------- Ionic step 557 -------------------------------------------
RANDOM_SEED = 599167370 385020 0
--------------------------------------- Ionic step 558 -------------------------------------------
RANDOM_SEED = 599167370 385710 0
--------------------------------------- Ionic step 559 -------------------------------------------
RANDOM_SEED = 599167370 386400 0
--------------------------------------- Ionic step 560 -------------------------------------------
--------------------------------------------
Iteration 560( 1) number of electron 511.9999626 magnetization
--------------------------------------------
Iteration 560( 2) number of electron 511.9999626 magnetization
--------------------------------------------
Iteration 560( 3) number of electron 511.9999626 magnetization
--------------------------------------------
Iteration 560( 4) number of electron 512.0000046 magnetization
--------------------------------------------
Iteration 560( 5) number of electron 512.0000044 magnetization
--------------------------------------------
Iteration 560( 6) number of electron 512.0000041 magnetization
--------------------------------------------
Iteration 560( 7) number of electron 512.0000042 magnetization
--------------------------------------------
Iteration 560( 8) number of electron 512.0000042 magnetization
--------------------------------------------
Iteration 560( 9) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 560( 10) number of electron 512.0000042 magnetization
--------------------------------------------
Iteration 560( 11) number of electron 512.0000042 magnetization
--------------------------------------------
Iteration 560( 12) number of electron 512.0000042 magnetization
--------------------------------------------
Iteration 560( 13) number of electron 512.0000042 magnetization
--------------------------------------------
Iteration 560( 14) number of electron 512.0000042 magnetization
--------------------------------------------
Iteration 560( 15) number of electron 512.0000042 magnetization
--------------------------------------------
Iteration 560( 16) number of electron 512.0000042 magnetization
--------------------------------------------
Iteration 560( 17) number of electron 512.0000042 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -0.5843851 -3.3801538 -15.8780979 6.5578257 10.1551515 0.2323873
in kB -0.7111080 -4.1131339 -19.3212341 7.9798781 12.3572774 0.2827800
external PRESSURE = -8.0484920 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.19 kB
total pressure = -0.85 kB
Total+kin. 7.388 2.604 -12.553 8.087 12.040 0.633
energy-cutoff : 400.00
volume of cell : 1316.66
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.95497 0.18911 1.09923 -0.621492 2.662449 -0.213698
2.28876 0.50869 6.26644 1.719598 0.614262 -1.448986
4.07805 2.65247 2.68418 0.671355 -0.037386 2.032397
1.55555 2.69593 4.33698 1.850408 -0.762884 -0.594383
4.87043 0.53903 7.95353 0.720557 -0.751725 -1.423361
2.72053 0.67861 12.81373 0.358575 1.483588 -1.374863
4.22506 2.95787 9.37597 -0.173249 2.682182 -2.788351
1.84160 3.05843 11.06922 2.159938 -1.390579 -3.255525
4.56847 4.95784 0.92627 -0.176347 0.039019 -3.333516
2.02289 5.12865 5.78921 0.170760 1.582637 0.184558
3.78490 7.55980 2.39714 -0.348787 -3.832317 0.141878
1.32559 7.55163 4.11425 -0.348127 0.777996 -0.536350
4.60239 5.38661 7.53911 1.244602 -3.054239 -0.933881
2.32432 5.49196 12.58425 -0.151333 1.159459 0.795283
4.06234 7.74077 9.26093 -1.241480 0.133270 -0.146168
1.60511 7.69696 10.87248 1.140801 0.695076 -3.454696
9.93969 0.19464 1.05756 -2.263419 -1.225973 -0.409364
7.52366 0.31099 6.20793 -3.213751 0.650816 0.967022
9.00406 2.54529 2.72180 0.433175 -1.299089 0.889752
6.71659 2.59435 4.39253 0.409706 0.215097 2.374703
10.02724 0.47826 7.94629 0.931652 -1.138916 -0.855010
7.73680 0.66730 12.70131 0.547948 -0.077243 -1.526769
9.33921 2.85739 9.47690 -0.169512 -0.584414 -1.781830
6.89578 2.90666 10.81555 -1.104404 0.240072 0.693188
9.46312 4.76813 0.74356 1.245173 0.253241 2.097578
7.34772 5.11893 5.89358 -1.898210 1.375685 -0.894109
8.91261 7.27145 2.35963 -0.630563 1.938395 -0.424180
6.44570 7.46360 4.02529 0.426839 0.287125 1.257191
9.94298 5.14914 7.67748 -0.960698 0.688445 -0.116491
7.37927 5.45108 12.46424 -1.418102 -2.554669 0.999002
9.20615 7.67440 9.04626 1.064070 -2.899921 0.976663
6.84118 7.74106 10.67694 0.377543 0.441991 0.334530
4.34979 4.20255 2.27682 -0.816919 -0.721862 1.665594
2.11970 2.13914 5.82091 0.307993 -1.299877 -0.746264
4.66766 1.82501 1.45028 0.707219 -2.360620 -1.503748
1.71336 4.33767 4.37329 -0.159687 0.181436 1.393805
2.53124 2.33270 3.02594 -1.160225 -0.214962 0.156353
1.22144 0.12945 0.56192 -0.119311 -0.558359 0.991987
3.78136 5.09609 13.04327 2.306872 -0.173077 2.463349
4.40260 4.57611 8.94090 0.173011 -0.441054 0.054262
2.65002 2.25516 12.22996 0.008899 -1.237401 0.987251
4.79702 2.16527 8.04181 -0.455223 -0.549264 0.735948
2.10678 4.63937 11.27967 -0.983909 -0.716913 -1.662520
2.67100 2.70461 9.58207 -2.494002 -0.102475 1.619583
0.83757 9.83463 6.96163 -1.035477 -0.799252 0.748095
3.45525 4.90466 6.46146 1.545141 0.384412 -0.285012
4.05254 9.05129 1.93502 0.073646 0.269080 0.872944
1.87725 6.74582 5.39360 0.549267 -1.478658 1.046134
4.34219 6.51414 1.15281 -0.848605 2.516907 1.049466
1.47838 9.18111 4.42318 0.083847 -0.185200 0.369105
2.15848 7.23523 2.71737 0.921866 0.611972 -0.298595
0.77113 4.61544 0.23298 -1.012945 0.161216 0.733074
3.79380 9.87806 12.78510 -1.612110 0.345432 -0.611012
4.07099 9.39863 8.90432 0.428556 -0.729161 -0.935633
2.34418 7.07654 12.14214 -0.003924 -1.003138 1.501553
4.64229 6.93084 7.89977 -0.397058 1.738209 0.761327
1.84633 9.30652 11.06382 -0.150484 0.421984 0.447163
2.37980 7.32662 9.40765 2.120383 0.518964 1.070513
1.16130 4.68718 7.11343 -2.416631 0.711472 0.273530
3.35679 9.65232 6.21744 -0.411648 0.707116 0.549693
9.23973 4.09132 2.25802 0.224308 0.142980 -0.751774
7.44864 1.83896 5.73159 -0.546928 1.588279 -1.319186
9.44741 1.68747 1.38838 0.395862 0.779369 0.162212
7.19445 4.15557 4.59273 -0.044961 -0.304375 -0.333760
7.40107 2.14647 3.01583 1.789680 -0.066037 -1.296493
5.97780 9.42307 0.12027 0.114489 0.141878 -0.228859
8.75139 4.77226 13.03837 0.352763 0.110820 -1.168451
9.42509 4.43694 9.10270 1.205596 1.173249 -1.292023
7.58701 2.16575 12.10612 -0.133413 0.274867 0.543716
10.03515 2.03681 8.17561 -1.371691 1.983996 1.471429
6.94827 4.53524 11.17048 0.540086 -0.027687 -0.142749
7.66942 2.54306 9.42971 1.963691 0.083144 0.501882
5.91846 9.73800 6.92740 0.165075 -0.306727 -0.187693
8.79244 4.91114 6.53506 0.459308 -0.852234 0.149806
9.00820 8.91853 1.88410 1.366810 -1.094886 -0.880289
7.21055 6.67117 5.24184 0.089336 -1.072725 1.251808
9.10055 6.33560 1.01234 0.719709 0.510918 0.302713
6.59206 9.08107 4.39824 -0.020054 -1.190453 -0.273059
7.31701 7.23641 2.71421 0.238475 -0.724042 -1.268675
6.05167 4.54531 0.38698 -0.283837 0.726745 -0.616588
8.79876 9.93412 12.56968 1.851927 -0.081449 1.746848
9.33720 9.21598 8.80396 -0.030433 2.208612 -0.570415
7.27129 6.98925 12.10833 1.541254 0.970185 -0.561406
9.75362 6.81053 7.76760 0.672867 -0.699789 0.584583
7.04476 9.37225 10.80069 -0.161644 -0.548663 1.063334
7.63891 7.27007 9.29356 -0.933891 0.088967 1.174185
6.02104 4.79637 6.80039 -0.436953 1.175824 0.930156
8.50217 9.64542 6.27079 1.668094 -0.808520 0.753312
4.92910 2.29512 4.32140 -0.163803 2.439305 -0.128252
5.10427 2.53936 10.79873 2.083628 -0.421130 2.282698
4.71039 6.98578 3.88348 -0.985963 0.176692 1.006306
5.12358 7.38138 10.82842 -5.627582 -1.818319 -0.630264
10.16407 1.96747 4.20105 -1.133595 -2.272710 -2.612025
10.37337 2.50455 10.92809 -0.515627 -2.580165 2.152932
9.85114 6.97160 3.93941 -0.617543 0.671534 -1.648410
10.17211 7.19132 10.59023 -0.977169 -1.754326 -0.906202
10.14373 0.76738 4.29035 0.298389 2.389325 -0.826337
4.44157 2.88744 5.15419 0.394211 -0.485123 -0.686928
10.28885 1.31837 11.31853 0.134518 2.994282 -1.133439
4.97194 3.13388 11.73011 -0.911558 -0.296289 -0.375067
9.70032 5.92333 4.05113 0.469652 -1.499014 0.057428
4.25976 7.56661 4.77416 0.346691 -1.074268 -0.790062
9.94460 6.11432 10.84986 0.361537 0.757992 -0.493559
4.38588 7.73042 11.71386 2.265003 -0.076173 -1.597804
4.78295 1.28167 4.52934 -0.384966 -1.986049 0.457401
9.85693 2.15690 5.17489 -1.496359 1.019349 2.025103
4.81561 1.48398 10.94644 0.468102 0.167116 0.263991
10.10373 3.10654 11.82041 -0.932056 -0.232675 -0.007995
4.56225 5.84388 3.96174 0.124221 1.644987 0.078976
9.13007 7.29957 4.68205 0.145037 0.758080 0.481998
4.86769 6.22932 10.91271 0.923006 1.657418 -0.336047
9.71537 7.71290 11.36287 -1.474869 1.314990 1.955473
-----------------------------------------------------------------------------------
total drift: 0.090196 -0.014551 0.014636
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.8917124117 eV
energy without entropy= -810.9713206581 energy(sigma->0) = -810.91824849
d Force = 0.5807874E+00[-0.128E+02, 0.140E+02] d Energy = 0.5322409E+00 0.485E-01
d Force = 0.8277522E+01[ 0.240E+02,-0.744E+01] d Ewald = 0.3804691E+02-0.298E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 387090 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 561 -------------------------------------------
RANDOM_SEED = 599167370 387780 0
--------------------------------------- Ionic step 562 -------------------------------------------
RANDOM_SEED = 599167370 388470 0
--------------------------------------- Ionic step 563 -------------------------------------------
RANDOM_SEED = 599167370 389160 0
--------------------------------------- Ionic step 564 -------------------------------------------
RANDOM_SEED = 599167370 389850 0
--------------------------------------- Ionic step 565 -------------------------------------------
RANDOM_SEED = 599167370 390540 0
--------------------------------------- Ionic step 566 -------------------------------------------
RANDOM_SEED = 599167370 391230 0
--------------------------------------- Ionic step 567 -------------------------------------------
RANDOM_SEED = 599167370 391920 0
--------------------------------------- Ionic step 568 -------------------------------------------
RANDOM_SEED = 599167370 392610 0
--------------------------------------- Ionic step 569 -------------------------------------------
RANDOM_SEED = 599167370 393300 0
--------------------------------------- Ionic step 570 -------------------------------------------
RANDOM_SEED = 599167370 393990 0
--------------------------------------- Ionic step 571 -------------------------------------------
RANDOM_SEED = 599167370 394680 0
--------------------------------------- Ionic step 572 -------------------------------------------
RANDOM_SEED = 599167370 395370 0
--------------------------------------- Ionic step 573 -------------------------------------------
--------------------------------------------
Iteration 573( 1) number of electron 512.0000042 magnetization
--------------------------------------------
Iteration 573( 2) number of electron 512.0000042 magnetization
--------------------------------------------
Iteration 573( 3) number of electron 512.0000042 magnetization
--------------------------------------------
Iteration 573( 4) number of electron 512.0000203 magnetization
--------------------------------------------
Iteration 573( 5) number of electron 512.0000202 magnetization
--------------------------------------------
Iteration 573( 6) number of electron 512.0000203 magnetization
--------------------------------------------
Iteration 573( 7) number of electron 512.0000203 magnetization
--------------------------------------------
Iteration 573( 8) number of electron 512.0000203 magnetization
--------------------------------------------
Iteration 573( 9) number of electron 512.0000203 magnetization
--------------------------------------------
Iteration 573( 10) number of electron 512.0000203 magnetization
--------------------------------------------
Iteration 573( 11) number of electron 512.0000203 magnetization
--------------------------------------------
Iteration 573( 12) number of electron 512.0000203 magnetization
--------------------------------------------
Iteration 573( 13) number of electron 512.0000203 magnetization
--------------------------------------------
Iteration 573( 14) number of electron 512.0000203 magnetization
--------------------------------------------
Iteration 573( 15) number of electron 512.0000203 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 15.8980559 18.8695674 -4.3470482 2.6008177 12.9932455 -1.4544133
in kB 19.3852200 23.0085186 -5.3005529 3.1712948 15.8432531 -1.7734321
external PRESSURE = 12.3643952 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.89 kB
total pressure = 20.26 kB
Total+kin. 27.336 31.744 1.693 1.917 16.832 -2.040
energy-cutoff : 400.00
volume of cell : 1313.97
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.89522 0.28864 1.05980 -1.178263 0.278870 0.032957
2.35783 0.38498 6.25496 -1.574552 1.018870 0.168303
4.10240 2.56398 2.72311 -0.545231 0.699740 -1.737981
1.63316 2.59576 4.31964 -1.679039 -0.145713 1.896009
4.79319 0.40222 7.99231 0.834711 1.794027 0.584535
2.58370 0.68704 12.79124 0.566478 0.366910 -0.632065
4.17480 2.97888 9.33469 -1.843891 -3.229835 2.601943
1.86431 3.06606 11.06412 -2.894271 -0.036856 -1.944735
4.45693 5.09401 0.84078 -3.625600 -2.487176 2.579598
1.98347 5.17135 5.81653 1.845923 -1.240958 -1.933072
3.82853 7.58824 2.38621 1.674961 -1.597571 -0.224782
1.41866 7.45962 4.04082 -2.102544 2.147066 -1.915522
4.59296 5.29949 7.59091 -0.365865 1.182749 0.805229
2.23936 5.45707 12.64510 0.281523 2.697303 0.955153
4.04464 7.73573 9.25676 2.501641 1.025312 0.332562
1.61517 7.72148 10.82760 0.151258 -0.692536 0.482177
9.87448 0.12300 1.08557 -0.872433 2.292596 -0.338936
7.37834 0.40247 6.29207 0.121831 -0.265873 1.269528
9.16472 2.59512 2.76559 -0.838753 -1.688266 -1.070178
6.76055 2.67607 4.46923 0.643332 -0.962815 -0.314198
10.06344 0.49935 7.89025 -1.424056 -1.648581 1.538711
7.80608 0.63907 12.59310 -1.063164 1.135775 2.198154
9.29529 2.88764 9.47075 1.482282 1.692115 -1.911113
6.85663 2.94447 10.83924 -0.769549 0.125803 0.643538
9.46085 4.83437 0.76998 -1.429534 -0.022244 0.324851
7.20517 5.21133 5.87201 0.885385 0.771059 1.427698
8.85163 7.43964 2.34830 -0.219804 -2.165044 1.081299
6.49840 7.55853 4.03501 -1.846627 -2.207468 1.008940
9.85852 5.23841 7.63630 -1.384222 0.923741 1.272949
7.28980 5.33222 12.52411 0.325655 2.188591 0.672263
9.17322 7.66901 9.08283 -0.919941 0.925632 4.161791
6.88291 7.67302 10.74921 -0.893491 -2.031688 -0.587803
4.11409 4.16123 2.32655 0.802421 1.808898 -1.670778
2.28079 1.95188 5.73836 -0.359469 -0.246749 -0.146518
4.53315 1.91654 1.23677 0.626393 -1.545388 1.066165
1.70547 4.26954 4.40958 0.255180 -0.171384 1.910506
2.56828 2.12747 3.15182 0.980396 -0.566501 -2.344315
1.16326 0.02622 0.61856 0.867243 -0.549152 -0.137233
3.33895 4.45210 -0.21028 2.012896 0.587296 1.651234
4.33485 4.49288 9.06016 0.955953 3.707512 -2.557580
2.47993 2.24942 12.25934 0.945976 -1.616847 1.961319
4.68260 2.00889 8.19606 0.168376 0.283883 -1.529820
2.13287 4.66222 11.29720 -1.310980 -1.184528 -1.613465
2.53488 2.69441 9.64513 1.118177 0.011976 -0.770210
0.88350 9.79997 7.11021 0.773043 -0.508583 -1.624854
3.43191 4.92846 6.51011 0.952564 -0.233216 -0.066038
4.09362 9.19057 2.12253 0.468448 0.063305 -1.781686
1.99991 6.66811 5.24723 0.742525 -0.921803 2.211385
4.42102 6.67923 1.03056 -1.513004 1.763649 1.659421
1.52580 9.04553 4.51989 0.146256 -0.206452 -0.241657
2.25295 7.25212 2.64114 -0.657312 0.222437 -0.015462
0.77590 4.52589 0.44777 0.704624 0.863420 -1.629192
3.62779 9.89333 12.85094 0.261468 0.370407 0.546873
4.06273 9.43071 8.99416 0.219627 -2.694729 0.724863
2.45058 7.08054 12.15982 -1.756069 -1.427429 0.277559
4.55320 6.93934 7.93067 -0.009321 -1.313863 -0.741245
1.81511 9.32238 11.03000 -0.353815 0.961031 0.753678
2.53554 7.37168 9.48372 -2.985949 -0.672835 0.901152
1.03916 4.81588 7.02141 -1.461368 0.002398 0.833902
3.28341 9.58256 6.43105 -0.100329 -1.008368 -1.370894
9.19110 4.06013 2.18975 -0.018936 2.410140 -0.616217
7.25508 1.95363 5.88984 -0.207553 0.655510 -0.908551
9.51671 1.69854 1.44598 0.602702 -1.175418 -0.693946
7.21138 4.21732 4.61637 -0.427143 0.800724 -0.208120
7.66217 2.17541 3.18555 -2.182758 -0.206022 0.349752
5.93759 9.53937 0.08684 0.017014 0.175249 -0.835788
8.74114 4.79704 12.90374 3.058505 0.610300 3.045363
9.59705 4.53231 9.10460 -0.173355 -0.955001 -0.987893
7.65306 2.16741 12.04692 -0.180509 -0.707045 0.631318
9.91580 2.04696 8.14133 -0.775790 2.492460 1.709263
7.00926 4.53575 11.21272 -1.300667 -1.400404 -1.919969
7.67231 2.64297 9.48005 0.454289 -0.083011 -0.607956
5.77265 9.69077 6.97356 2.236298 -0.462708 -0.440580
8.67520 5.02173 6.57073 -0.332029 -0.614030 -0.316558
9.19275 8.93825 2.01961 0.188760 1.476784 -0.964875
7.05458 6.74884 5.43157 0.350360 0.772630 -1.813041
9.21144 6.45245 1.09329 0.351474 -1.164582 -0.665068
6.49200 9.05128 4.59097 0.612727 1.326555 -0.690046
7.19040 7.31201 2.53905 0.771573 0.160199 1.519050
5.89091 4.79143 0.36696 2.848091 -1.535565 -1.043101
8.79527 9.84510 12.70740 0.518889 -0.028996 0.731456
9.23218 9.28190 8.89728 0.461253 1.086021 -1.963025
7.46393 6.88614 12.07191 -0.061464 0.602308 -0.108712
9.79710 6.89773 7.90401 1.704875 -2.550856 -2.838489
7.04092 9.23201 10.94229 0.109555 1.555037 -0.259490
7.57440 7.27296 9.31781 0.566643 -0.077647 0.118366
6.04737 4.95987 6.97962 -0.270626 -0.735642 0.160753
8.48716 9.74927 6.26592 -0.517998 -0.764449 -0.026679
4.97185 2.36179 4.28773 0.129595 1.342306 0.839235
5.08961 2.46302 10.85815 1.410874 0.309384 -0.152709
4.73999 6.92005 3.89382 0.227220 -0.391571 -1.187885
5.13050 7.31143 10.71438 0.832233 -3.390321 -4.082278
10.03555 2.06125 4.19844 3.409921 3.777938 1.640978
10.18805 2.57076 11.01563 1.164592 0.888993 0.704844
9.82890 7.09724 3.91098 -2.292795 -0.982840 0.692892
10.06233 7.12944 10.71793 -0.444324 3.517977 0.251985
9.79601 1.06285 4.26068 -0.335102 -2.505798 0.556186
4.33358 3.22686 4.75978 1.328680 -1.374425 0.025237
10.09226 1.47314 11.00792 0.220667 -0.086941 0.820432
4.81196 2.96532 11.77857 -0.518324 0.075900 0.438966
9.43725 6.01375 4.12025 1.111521 1.458854 0.030823
4.04489 7.16737 4.74880 1.188073 -0.548110 -0.386405
9.99390 6.10440 10.65511 -0.046837 -2.745586 -0.117268
4.67614 7.79346 11.43587 -2.206097 2.571634 4.364667
4.88046 1.43849 4.87539 -0.718190 0.026341 -0.299199
9.73377 2.66637 5.10280 -0.373317 -0.728676 -0.561384
5.21924 1.38392 11.03401 -0.761763 0.020011 -0.195313
9.73896 3.11260 11.92645 0.431510 -1.077355 -1.230434
4.87144 5.77171 3.65349 -0.675159 1.843652 0.728899
9.32031 7.76600 4.73580 0.928421 -1.096033 -1.189917
5.05700 6.20541 10.96028 -0.311604 0.934346 -0.519899
9.37530 7.42631 11.60856 1.567395 -0.139452 -1.191645
-----------------------------------------------------------------------------------
total drift: 0.009465 -0.015307 0.022937
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.5154487041 eV
energy without entropy= -810.5720094936 energy(sigma->0) = -810.53430230
d Force =-0.7311977E+00[-0.178E+02, 0.163E+02] d Energy =-0.3762637E+00-0.355E+00
d Force =-0.1076504E+03[-0.112E+03,-0.103E+03] d Ewald =-0.9312818E+02-0.145E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 396060 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 574 -------------------------------------------
RANDOM_SEED = 599167370 396750 0
--------------------------------------- Ionic step 575 -------------------------------------------
RANDOM_SEED = 599167370 397440 0
--------------------------------------- Ionic step 576 -------------------------------------------
RANDOM_SEED = 599167370 398130 0
--------------------------------------- Ionic step 577 -------------------------------------------
RANDOM_SEED = 599167370 398820 0
--------------------------------------- Ionic step 578 -------------------------------------------
RANDOM_SEED = 599167370 399510 0
--------------------------------------- Ionic step 579 -------------------------------------------
RANDOM_SEED = 599167370 400200 0
--------------------------------------- Ionic step 580 -------------------------------------------
RANDOM_SEED = 599167370 400890 0
--------------------------------------- Ionic step 581 -------------------------------------------
RANDOM_SEED = 599167370 401580 0
--------------------------------------- Ionic step 582 -------------------------------------------
RANDOM_SEED = 599167370 402270 0
--------------------------------------- Ionic step 583 -------------------------------------------
--------------------------------------------
Iteration 583( 1) number of electron 512.0000203 magnetization
--------------------------------------------
Iteration 583( 2) number of electron 512.0000203 magnetization
--------------------------------------------
Iteration 583( 3) number of electron 512.0000203 magnetization
--------------------------------------------
Iteration 583( 4) number of electron 512.0000078 magnetization
--------------------------------------------
Iteration 583( 5) number of electron 512.0000079 magnetization
--------------------------------------------
Iteration 583( 6) number of electron 512.0000078 magnetization
--------------------------------------------
Iteration 583( 7) number of electron 512.0000078 magnetization
--------------------------------------------
Iteration 583( 8) number of electron 512.0000077 magnetization
--------------------------------------------
Iteration 583( 9) number of electron 512.0000077 magnetization
--------------------------------------------
Iteration 583( 10) number of electron 512.0000077 magnetization
--------------------------------------------
Iteration 583( 11) number of electron 512.0000077 magnetization
--------------------------------------------
Iteration 583( 12) number of electron 512.0000077 magnetization
--------------------------------------------
Iteration 583( 13) number of electron 512.0000077 magnetization
--------------------------------------------
Iteration 583( 14) number of electron 512.0000077 magnetization
--------------------------------------------
Iteration 583( 15) number of electron 512.0000077 magnetization
--------------------------------------------
Iteration 583( 16) number of electron 512.0000077 magnetization
--------------------------------------------
Iteration 583( 17) number of electron 512.0000077 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 16.4738759 11.0775613 3.5270700 11.1945039 0.9872661 0.0499392
in kB 20.0836302 13.5048756 4.2999213 13.6474426 1.2035957 0.0608819
external PRESSURE = 12.6294757 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.29 kB
total pressure = 19.92 kB
Total+kin. 27.061 21.149 11.558 13.847 2.815 0.379
energy-cutoff : 400.00
volume of cell : 1314.21
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.77546 0.23762 0.98833 0.405772 0.810082 0.668154
2.35026 0.41610 6.22468 0.224006 -2.953966 2.276609
4.10962 2.62567 2.64541 0.098833 1.266069 -1.741566
1.70219 2.52628 4.38698 1.480206 0.364153 -0.330637
4.86417 0.35309 7.95701 -2.158775 0.559215 0.904609
2.55627 0.72875 12.70946 0.398114 -0.713299 -0.230120
4.14858 2.89515 9.42022 0.609776 0.136954 -0.970143
1.72688 3.07284 11.07967 2.252702 -0.382537 0.017676
4.40760 5.06540 0.89772 1.645421 0.366644 -1.328367
2.05876 5.11202 5.82707 -0.531679 2.293732 2.829378
3.95127 7.56621 2.41171 -2.297190 0.538416 2.149874
1.33169 7.46468 4.05371 2.703481 0.734176 0.022342
4.64825 5.25280 7.62889 -1.002302 1.382021 1.882844
2.18143 5.56376 12.72047 2.601931 -3.550400 -0.349199
4.07530 7.69960 9.33175 -0.423148 -1.716939 -0.614683
1.63827 7.69506 10.85361 -0.544534 1.604752 0.705899
9.90926 0.20976 1.01827 0.590447 0.638938 1.986469
7.34196 0.46297 6.31738 1.900323 -0.659873 -0.635512
9.27519 2.56277 2.73094 -2.650601 0.302436 3.696403
6.78060 2.67569 4.47678 2.378099 0.506610 -0.976074
9.99569 0.49017 7.91772 1.516464 0.869307 -1.484484
7.75029 0.62772 12.69812 0.644254 -1.326191 -0.911363
9.33495 2.91128 9.35520 -0.308483 -0.158113 2.158222
6.79801 2.85605 10.88161 1.111095 -0.251522 -1.382443
9.45234 4.87335 0.84026 1.337431 0.334662 1.696812
7.17218 5.25244 5.93719 0.994647 -0.013529 -0.301882
8.82459 7.42009 2.34282 -0.117476 2.383738 -0.595172
6.50126 7.57666 4.05205 -0.001657 -1.352951 -0.402759
9.75077 5.27613 7.66701 2.009381 -0.583125 -0.044245
7.31956 5.33071 12.55823 0.709217 -1.310867 -1.082312
9.07623 7.72615 9.22414 2.769525 0.361348 -2.357453
6.87670 7.60953 10.80468 -1.892529 0.852264 -1.703530
4.11593 4.30413 2.21425 -0.091153 -3.287373 3.882263
2.31506 1.93103 5.77836 0.596884 0.865411 -0.103830
4.39748 1.81874 1.17961 0.869814 0.966592 1.939645
1.72576 4.14339 4.61895 0.644716 -0.107306 -1.134537
2.64102 2.09477 3.09325 -1.221908 0.491141 0.374189
0.70612 9.48727 0.08267 -0.437840 0.304933 0.592929
3.35837 4.39832 -0.09010 -2.483245 1.711471 -2.113691
4.31620 4.50576 9.04036 0.501689 -1.135978 0.054201
2.51950 2.30769 12.40300 -1.134055 0.666347 -1.598434
4.56062 1.94601 8.10927 0.108468 0.982748 0.783894
2.01475 4.67114 11.32182 -0.535182 0.399227 0.730197
2.59280 2.61612 9.70415 -1.874816 0.274069 1.190560
0.86145 9.74913 7.08437 -0.811422 0.349652 -0.749311
3.49145 4.98593 6.60074 -0.883694 -1.305688 -2.370682
4.14528 9.17676 2.06784 0.264460 -0.923527 -0.581222
1.97698 6.71052 5.38179 -0.343784 -1.251606 -0.997699
4.38221 6.67743 1.16351 0.264270 -0.815807 -1.680886
1.62373 9.02885 4.54157 -0.999230 0.126627 -0.824375
2.30013 7.28567 2.68422 -0.021145 0.074738 0.559790
0.79789 4.60047 0.49032 -0.391424 0.675397 -0.194891
3.56404 9.93741 12.84413 0.300304 -1.039712 -0.359317
4.19210 9.30130 9.05684 0.289484 0.067144 -1.356630
2.28368 7.06867 12.25264 -0.391974 1.051753 -0.109983
4.51140 6.85664 7.92572 0.234124 1.131314 1.475899
1.79780 9.31582 11.02199 0.147896 1.363722 0.766634
2.44056 7.35909 9.54848 2.415170 -0.743842 -1.505113
0.96849 4.91254 7.03132 0.209536 -0.246566 -0.719288
3.31871 9.45373 6.39327 0.656777 0.383011 0.124981
9.17518 4.10856 2.24009 0.125839 0.519485 0.777715
7.15945 2.05843 5.94467 0.327246 -1.246581 0.225608
9.52554 1.80094 1.40590 1.559726 -3.067119 -3.297471
7.19902 4.30615 4.57817 -1.127854 -0.220057 0.663954
7.71305 2.07810 3.26969 0.651741 0.701419 -0.405898
5.85494 9.56495 0.05326 -0.887835 -0.253552 0.559754
8.86384 4.88590 13.07015 -2.589138 -0.548572 -1.856979
9.70597 4.44415 9.07541 -0.612437 1.335169 -0.301271
7.66839 2.03417 11.98535 0.072267 1.593563 0.690845
9.95013 2.10495 8.14804 0.421868 -1.372735 -1.397210
6.85752 4.47161 11.15614 0.680741 0.908031 2.403226
7.70882 2.70571 9.47040 -0.741643 -0.236039 0.691336
5.90332 9.70508 7.11527 0.949844 -0.556292 -0.310449
8.63850 4.88797 6.57281 -0.885880 0.462637 -0.136790
9.29714 9.03699 2.03288 -0.950884 -1.532620 -0.579758
7.04487 6.83324 5.40973 1.004639 -2.039014 0.845194
9.20184 6.47001 1.07683 0.084612 -0.038065 -0.022534
6.54503 9.06868 4.57324 0.206072 2.970622 0.852813
7.14105 7.37194 2.53151 2.039870 0.101104 0.845982
5.93184 4.62966 0.39981 0.195842 0.526267 -0.508289
8.80899 9.85269 12.80369 -1.889308 0.122371 -0.735077
8.96929 9.30262 8.72498 0.324874 -1.529907 2.280922
7.57809 6.82505 11.99427 0.311839 -0.204837 1.651101
9.83734 6.83465 8.00064 -1.254073 1.650055 0.668170
7.07427 9.25139 10.94813 -0.236331 -1.148356 0.999452
7.57466 7.20877 9.36461 -1.155341 -0.369154 0.620075
6.10651 4.86376 7.13111 1.186017 0.015208 -1.495236
8.45566 9.73192 6.34204 -1.856244 0.173306 -1.957787
5.05196 2.47801 4.21559 0.340451 2.044226 -1.861501
5.05984 2.37189 10.95163 0.177903 0.536846 -1.729458
4.85815 6.90403 3.89061 -1.584816 -0.228491 1.397946
5.09701 7.14958 10.80584 0.234195 -0.666792 -2.014800
0.02537 2.09860 4.26187 -2.120841 2.317256 -0.733859
10.22897 2.56611 10.96883 -1.872460 0.122735 0.363025
9.78708 7.08539 3.83877 -1.432971 -1.266226 1.498225
10.12080 7.32188 10.65827 -1.381892 0.997303 1.288655
10.00576 1.03072 4.35338 -0.285663 -2.473116 -0.134565
4.86958 3.42128 4.74029 -0.704644 0.795581 -0.133207
9.98950 1.66616 11.54439 0.381618 -0.675521 -0.820231
4.68198 3.06546 11.69446 -0.420970 -0.224583 0.750999
9.34584 6.10895 4.20348 1.123158 0.226636 -0.328386
4.58139 7.22496 4.94838 -0.701696 0.101856 -1.099001
9.95095 6.26376 10.64623 -0.229862 -1.138983 0.374968
4.78799 7.56041 11.71594 -1.093422 0.959158 1.642980
4.55999 1.88060 4.87776 -1.146613 -2.533266 1.646500
9.68748 2.47652 5.13764 0.537708 0.129344 -0.538190
4.72882 1.32474 10.96572 0.405241 0.136202 0.599557
9.59522 3.19173 11.63099 0.693280 0.641588 -0.010459
4.68573 5.78706 3.95742 0.524651 0.981394 -0.528451
9.47041 7.70234 4.71182 -0.310841 0.317874 -0.412626
4.94115 6.05056 10.88325 0.234906 0.381771 -0.149403
9.64827 7.77088 11.57762 0.326506 -0.533765 -0.479306
-----------------------------------------------------------------------------------
total drift: -0.015537 0.025459 -0.010546
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.1977897119 eV
energy without entropy= -811.3035501431 energy(sigma->0) = -811.23304319
d Force = 0.9730790E+00[-0.153E+02, 0.173E+02] d Energy = 0.6823410E+00 0.291E+00
d Force =-0.1016397E+02[-0.370E+02, 0.167E+02] d Ewald =-0.1116528E+02 0.100E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 402960 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 584 -------------------------------------------
RANDOM_SEED = 599167370 403650 0
--------------------------------------- Ionic step 585 -------------------------------------------
RANDOM_SEED = 599167370 404340 0
--------------------------------------- Ionic step 586 -------------------------------------------
RANDOM_SEED = 599167370 405030 0
--------------------------------------- Ionic step 587 -------------------------------------------
--------------------------------------------
Iteration 587( 1) number of electron 512.0000077 magnetization
--------------------------------------------
Iteration 587( 2) number of electron 512.0000077 magnetization
--------------------------------------------
Iteration 587( 3) number of electron 512.0000077 magnetization
--------------------------------------------
Iteration 587( 4) number of electron 511.9999874 magnetization
--------------------------------------------
Iteration 587( 5) number of electron 511.9999874 magnetization
--------------------------------------------
Iteration 587( 6) number of electron 511.9999873 magnetization
--------------------------------------------
Iteration 587( 7) number of electron 511.9999873 magnetization
--------------------------------------------
Iteration 587( 8) number of electron 511.9999873 magnetization
--------------------------------------------
Iteration 587( 9) number of electron 511.9999873 magnetization
--------------------------------------------
Iteration 587( 10) number of electron 511.9999873 magnetization
--------------------------------------------
Iteration 587( 11) number of electron 511.9999873 magnetization
--------------------------------------------
Iteration 587( 12) number of electron 511.9999873 magnetization
--------------------------------------------
Iteration 587( 13) number of electron 511.9999873 magnetization
--------------------------------------------
Iteration 587( 14) number of electron 511.9999873 magnetization
--------------------------------------------
Iteration 587( 15) number of electron 511.9999873 magnetization
--------------------------------------------
Iteration 587( 16) number of electron 511.9999873 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 13.1099839 9.2269259 24.0666534 2.3497757 10.3399183 -0.0955328
in kB 15.9747962 11.2432069 29.3257328 2.8632521 12.5994119 -0.1164087
external PRESSURE = 18.8479120 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.56 kB
total pressure = 25.41 kB
Total+kin. 22.544 17.281 36.398 2.432 13.021 0.189
energy-cutoff : 400.00
volume of cell : 1314.85
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.78024 0.22096 0.97421 -1.737801 1.714679 -0.142812
2.34578 0.34431 6.21352 1.599262 2.292021 2.965182
4.10399 2.63632 2.58121 -1.106490 -0.498021 0.716523
1.74704 2.54820 4.40686 -1.820033 0.641505 0.202080
4.84120 0.35930 7.99275 1.079082 0.269684 -2.310946
2.54671 0.74183 12.65932 0.191058 0.510231 1.207811
4.14817 2.84862 9.39140 -0.927471 0.061809 1.920272
1.73741 3.04994 11.02519 0.066538 1.196768 2.666218
4.44404 5.09813 0.84691 -0.334558 -2.661994 2.668291
2.07939 5.12488 5.88455 -0.089230 2.222235 0.123691
3.93750 7.56052 2.41499 -0.939990 -0.777136 1.824535
1.34859 7.52630 4.10432 1.336248 -2.180478 -1.970437
4.65449 5.28232 7.65115 -0.158056 -0.877432 0.635686
2.20584 5.57167 12.72720 0.758221 -3.767863 -0.306535
4.10745 7.66814 9.37716 -2.531441 -0.108966 -1.739449
1.63090 7.71677 10.89509 -0.709069 0.405222 -0.762039
9.94174 0.23148 1.00538 0.185805 1.164897 1.414727
7.38091 0.48146 6.30489 0.574514 -1.346725 -1.316010
9.28905 2.57680 2.77837 -2.150852 0.149029 -0.774541
6.80653 2.66109 4.44474 -0.028747 2.035706 -1.487439
9.99074 0.46575 7.89643 -0.078462 -0.625990 0.743339
7.73357 0.58984 12.70854 0.955055 1.301660 -0.939545
9.34714 2.92733 9.30446 0.564898 -0.829250 2.497999
6.82004 2.82816 10.85176 0.907226 1.282668 -0.635604
9.44791 4.87105 0.86719 1.000489 -0.632594 -0.226830
7.16988 5.22387 5.96408 3.553754 1.483826 -2.979873
8.82895 7.43088 2.31638 0.169937 1.391862 -1.041031
6.51194 7.59129 4.05836 -0.564926 -0.873549 1.405602
9.77298 5.30566 7.67637 1.822164 0.291230 -0.166198
7.35572 5.33003 12.53398 -0.704862 -1.542320 0.181646
9.06485 7.75913 9.21207 1.297505 -1.148985 -0.127382
6.82895 7.63424 10.79265 -0.731761 0.081191 0.087465
4.12548 4.21977 2.26355 0.461295 1.188749 -0.718024
2.39295 1.99132 5.77428 0.300815 -2.909725 1.540697
4.37042 1.83148 1.20225 1.217691 -1.370524 -0.223168
1.77148 4.17069 4.66094 0.208103 -0.568114 -1.368400
2.57800 2.12977 3.12748 1.189926 0.172892 -1.860928
0.71379 9.46602 0.06196 -0.213584 0.524339 0.338774
3.32245 4.50064 -0.09057 -1.333833 0.672233 -1.605853
4.33312 4.40462 9.04534 0.819532 1.580954 -1.476559
2.54588 2.35381 12.41806 -1.352188 -0.031281 -1.970381
4.54607 1.96765 8.13301 0.659895 -1.242469 -1.054459
1.93879 4.73573 11.34192 -0.366246 -2.014968 -0.567835
2.56046 2.57674 9.74270 0.363574 -0.004454 -1.155692
0.83183 9.75667 7.04813 -0.281083 -0.234506 -0.399608
3.54245 4.95370 6.53245 0.658371 -0.516228 -0.398261
4.16261 9.12272 2.00614 0.073577 -0.293123 0.091045
1.90361 6.70444 5.39460 0.330377 -0.902611 -0.161963
4.37396 6.63329 1.18003 0.137007 0.967930 -1.346878
1.62803 9.03646 4.56562 -1.172242 0.182929 -2.006057
2.34252 7.30858 2.72286 -1.283256 0.278829 1.081943
0.76702 4.65235 0.43086 -0.393088 0.207317 0.578074
3.53877 9.92465 12.80612 1.593007 -0.646175 0.479085
4.21872 9.27265 9.00128 -0.043017 -0.840274 0.902005
2.23898 7.05266 12.26444 0.017312 2.730458 -0.332183
4.46561 6.84953 8.00243 0.884031 -0.010203 -0.020585
1.73286 9.32255 11.05073 0.585764 1.470988 -0.345860
2.46341 7.32163 9.56317 1.400941 0.078766 0.108733
0.97679 4.92263 6.99310 -1.144554 -0.103696 1.594413
3.35952 9.41491 6.37285 0.024226 0.902068 0.516310
9.24005 4.15609 2.28780 -0.194572 -0.603711 1.298784
7.13348 2.04057 5.87526 0.818002 -1.373087 1.727056
9.58882 1.86008 1.34138 0.952336 -2.159870 -0.518568
7.14930 4.33534 4.58302 -0.726810 -1.267078 0.255394
7.78068 2.05828 3.31100 0.118067 0.536190 -1.257966
5.82175 9.55728 0.06996 0.340127 -0.341405 -0.262041
8.83892 4.86360 13.06169 -1.166468 -0.371794 -0.308762
9.69712 4.44910 9.06791 -0.158819 2.274062 -0.962903
7.65838 2.05992 11.98438 0.143486 -0.489833 1.835824
9.97402 2.05128 8.12784 0.110670 -0.010743 -0.672972
6.86489 4.48958 11.18718 0.434234 -0.501751 1.016252
7.76291 2.70141 9.48288 -1.801879 -0.302711 0.010627
5.98024 9.67873 7.11349 -2.368550 0.278913 0.914800
8.69278 4.87825 6.57164 -1.573867 0.619646 -0.332425
9.32756 9.02273 1.99934 -1.028563 -1.277736 -0.261854
7.05300 6.80779 5.40537 0.946400 -1.719720 0.913544
9.18412 6.43784 1.02856 -0.588645 1.812242 0.934924
6.59473 9.10727 4.53998 0.346673 2.685600 1.090287
7.15653 7.38242 2.60015 2.815159 -0.155759 -1.075344
5.87494 4.59934 0.37295 2.569234 0.283947 -1.732433
8.78363 9.88574 12.83892 -1.716239 -0.085046 -0.587191
8.86378 9.27130 8.78130 1.568071 2.248177 -1.115389
7.56713 6.83616 12.02686 -0.586052 1.172580 0.168986
9.81833 6.90148 8.05398 -0.335978 -0.830523 -1.071756
7.10502 9.27572 10.95444 -0.901364 -1.958452 0.487616
7.54100 7.21110 9.38176 -0.670916 -0.366067 0.441840
6.16349 4.85170 7.07340 -3.385350 0.019090 2.472512
8.43827 9.72009 6.35964 -0.782140 0.110178 -1.896309
5.02836 2.48628 4.15851 0.895949 -4.430130 -0.801361
5.05823 2.38958 10.93262 0.635795 1.526596 -0.470156
4.86622 6.93319 3.88772 -0.507758 0.024607 -0.750639
5.04672 7.11552 10.75662 -0.619428 3.080536 3.876848
10.16550 2.00279 4.20911 0.780491 -0.310179 3.248590
10.16158 2.57437 10.95009 1.276197 -1.277114 -2.004711
9.78018 7.04271 3.80744 1.285783 1.675406 -0.969035
10.08036 7.46937 10.68317 -0.703626 -4.943953 -1.096498
9.91978 0.87962 4.25683 0.584308 1.393218 -0.235754
4.77559 3.45016 4.35476 -1.493332 2.965218 2.024019
9.84399 1.54554 11.20640 0.467585 0.552513 0.321801
4.82760 3.09316 11.77833 -0.378427 -0.554471 -0.499845
9.35995 6.14653 4.10212 -0.133086 -2.485266 1.129699
4.40746 7.40306 4.72117 -0.925336 0.302807 1.359029
9.82597 6.20228 10.72696 0.766950 3.103275 -0.019101
4.39165 7.60690 11.79186 2.070254 -1.235897 -2.775180
4.63602 1.60993 4.81112 0.384591 1.827742 -0.871023
9.64220 2.43359 5.20041 0.975537 -0.590074 -2.013460
4.84275 1.37789 11.20985 0.014314 -0.692265 0.145710
9.79195 3.34532 11.55051 -1.146943 0.922193 1.622828
4.93327 5.83394 4.08130 -0.427781 0.684802 -0.605230
9.46171 7.76328 4.52652 -0.995149 0.889260 1.033977
4.93933 6.06640 10.83796 -0.053035 -1.445907 0.082399
9.54119 7.82635 11.49063 -0.789770 0.908692 2.196966
-----------------------------------------------------------------------------------
total drift: -0.069309 0.011970 -0.004809
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.5620090629 eV
energy without entropy= -810.6034457761 energy(sigma->0) = -810.57582130
d Force =-0.2713251E+00[-0.950E+01, 0.895E+01] d Energy =-0.6357806E+00 0.364E+00
d Force =-0.6518430E+02[-0.890E+02,-0.413E+02] d Ewald =-0.6715699E+02 0.197E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 405720 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 588 -------------------------------------------
RANDOM_SEED = 599167370 406410 0
--------------------------------------- Ionic step 589 -------------------------------------------
RANDOM_SEED = 599167370 407100 0
--------------------------------------- Ionic step 590 -------------------------------------------
RANDOM_SEED = 599167370 407790 0
--------------------------------------- Ionic step 591 -------------------------------------------
RANDOM_SEED = 599167370 408480 0
--------------------------------------- Ionic step 592 -------------------------------------------
RANDOM_SEED = 599167370 409170 0
--------------------------------------- Ionic step 593 -------------------------------------------
RANDOM_SEED = 599167370 409860 0
--------------------------------------- Ionic step 594 -------------------------------------------
RANDOM_SEED = 599167370 410550 0
--------------------------------------- Ionic step 595 -------------------------------------------
RANDOM_SEED = 599167370 411240 0
--------------------------------------- Ionic step 596 -------------------------------------------
RANDOM_SEED = 599167370 411930 0
--------------------------------------- Ionic step 597 -------------------------------------------
RANDOM_SEED = 599167370 412620 0
--------------------------------------- Ionic step 598 -------------------------------------------
RANDOM_SEED = 599167370 413310 0
--------------------------------------- Ionic step 599 -------------------------------------------
RANDOM_SEED = 599167370 414000 0
--------------------------------------- Ionic step 600 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: 16.61455 -4.22256 3.06691 9.63466 5.41624 5.37337
in kB 20.19322 -5.13207 3.72751 11.70990 6.58287 6.53076
external pressure = 6.26 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 6.14 kB
total pressure = 12.41 kB
Total+kin. 25.645 1.083 10.487 11.247 5.485 6.760
volume of cell : 1318.24
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
4.69896 0.24446 0.99460 0.052779 0.800950 -2.790955
2.38830 0.39832 6.30933 -0.654572 -3.885236 0.857284
3.99987 2.58068 2.68541 -0.024897 0.873230 -1.355715
1.80972 2.58299 4.45594 0.220200 1.322658 0.363075
4.87686 0.37777 7.93296 0.988230 -1.120381 2.143446
2.54397 0.73042 12.70769 -2.497054 2.561835 -1.338628
4.16546 2.77156 9.44618 -1.353648 1.580592 -1.306432
1.73617 3.03670 11.05058 0.779674 1.199441 0.069342
4.46870 4.96561 0.99710 0.360816 2.331841 -4.585926
2.14256 5.23770 5.95640 -2.299759 0.294611 -0.759016
3.81346 7.54427 2.47392 0.489346 -1.677014 -0.053479
1.31371 7.53826 4.22189 2.290824 2.263451 -1.557760
4.62176 5.21853 7.67664 1.106779 -0.364840 1.177336
2.15577 5.54162 12.64427 1.547396 -1.165615 0.995491
4.04227 7.58115 9.47994 0.266071 0.174220 -1.509455
1.52777 7.82299 10.95459 1.052088 1.159182 -0.638701
9.91738 0.25312 1.01659 1.304439 0.856710 -0.504469
7.40918 0.44960 6.23138 -0.921383 -0.154852 -0.695082
9.24550 2.54154 2.73222 -1.266761 1.212344 3.403984
6.76077 2.71020 4.42698 -0.835750 -1.062565 -2.353254
9.91764 0.47316 7.89635 0.807220 -0.110401 -1.129855
7.67418 0.61317 12.71420 0.338826 1.692133 -0.804758
9.40055 2.92461 9.36778 -1.180958 1.873174 0.389276
6.89771 2.93264 10.79061 -0.634512 -1.752060 0.398057
9.44728 4.83390 0.94345 0.629893 -1.329440 -0.295275
7.22882 5.20192 5.95413 -1.413869 1.333419 -0.699696
8.86146 7.39851 2.30232 -0.488798 1.937230 0.824732
6.46209 7.67866 4.12716 0.307894 0.217560 1.553207
9.79296 5.41878 7.63818 0.074053 -1.608997 1.590789
7.37716 5.37349 12.51042 1.177796 -0.105666 2.096290
8.96305 7.78592 9.24900 0.992376 -0.036998 -2.084450
6.69668 7.64824 10.83127 1.187084 -2.743393 0.000183
4.13718 4.19726 2.28873 -0.442174 -1.951434 2.485805
2.43478 1.90220 5.89116 -0.265279 2.615493 -1.645664
4.49734 1.83897 1.28055 -0.171029 -0.210621 0.976228
1.92753 4.24204 4.65887 0.212945 -0.457543 0.352758
2.42981 2.12834 2.96327 1.003954 0.601894 1.020894
0.68891 9.50321 0.06307 -1.324170 0.164698 1.577315
3.33257 4.65243 -0.18168 0.259957 -0.287151 0.234015
4.39466 4.35323 9.03462 0.035303 -0.583239 -0.158591
2.37559 2.36247 12.38540 0.964990 -1.354281 0.387726
4.54870 1.95739 8.07731 0.173049 -0.235682 0.667689
1.96676 4.66636 11.27917 -0.433628 -0.081825 -0.008280
2.53087 2.61623 9.66632 0.120923 -0.132181 0.477658
0.68402 9.57392 6.98968 1.046468 1.227986 0.092444
3.58736 4.96604 6.48326 1.552849 -0.918757 -0.074655
4.11306 9.00377 1.88503 -0.665932 0.164062 1.958554
1.93681 6.80298 5.50467 0.404754 -1.089888 0.502088
4.29852 6.59315 1.18031 -0.079192 0.117443 1.414840
1.50439 9.18975 4.56022 0.131040 -0.913109 -0.042345
2.26565 7.30309 2.88697 -0.533504 -0.119068 -0.353914
0.75624 4.51545 0.39518 -0.784598 0.898150 0.607170
3.45836 9.92635 12.82287 4.244268 -0.295428 1.826321
4.33084 9.17696 9.03967 -0.548957 0.110041 -1.005387
2.16444 7.13455 12.33246 -1.032027 0.710716 -0.517837
4.37160 6.71441 8.12593 0.218227 1.749967 0.463180
1.61413 9.53549 11.01038 0.443483 -2.134025 -0.671841
2.48861 7.20893 9.75286 -1.197522 1.103346 0.447789
1.04032 5.02943 7.14095 0.486332 -0.326354 -0.452409
3.45361 9.47259 6.39354 -2.828014 -0.146755 -1.096264
9.23490 4.23815 2.52064 0.333691 -1.152126 -2.070415
7.09245 2.00760 5.81265 1.354676 -1.112339 2.048882
9.68793 1.83844 1.39159 0.643019 -0.911539 -1.247787
7.00246 4.26545 4.60117 0.433644 2.262404 1.360604
7.66538 2.07212 3.22163 1.507594 0.921221 -1.004493
5.72500 9.59830 0.04494 0.023105 -0.003363 -0.063147
8.83370 4.78728 13.12566 -0.918871 0.317891 -0.036622
9.58873 4.61033 9.12320 -0.143221 -1.207612 -1.141101
7.65200 2.12040 11.99128 0.017544 -1.643534 1.208131
9.99781 2.11709 8.09668 -0.155778 -1.251708 -0.680540
6.95690 4.44062 11.28498 0.014083 1.469500 -0.583769
7.69534 2.63944 9.39611 1.493448 0.446936 0.076299
5.91389 9.72450 7.05621 0.751600 -0.112630 -0.321068
8.69216 4.92239 6.53728 0.733667 0.109279 0.240111
9.16976 8.97312 1.86100 -0.038224 -2.021824 2.266215
7.07224 6.73341 5.33863 0.410469 -0.404358 0.695130
9.07684 6.40551 1.01245 0.216124 0.924054 0.858293
6.65762 9.27743 4.41818 -0.063677 0.305114 1.581431
7.28240 7.49220 2.79422 1.416430 -1.297750 -2.408804
5.99710 4.70631 0.35237 -1.547943 -0.063173 0.793924
8.68359 10.02978 12.97234 -2.161373 -0.503400 -2.430394
8.85203 9.40152 8.84582 0.801199 -0.584392 0.365020
7.55130 6.93004 12.08126 -0.314406 -0.323515 -0.335711
9.73383 6.98270 7.97813 -1.034267 1.018235 0.513441
6.90722 9.17775 11.11933 0.230367 2.111308 0.346730
7.42589 7.22144 9.39372 0.135571 0.502476 0.731482
6.17408 5.01839 7.22036 0.281675 -0.314085 -1.422383
8.41720 9.60605 6.32320 0.121766 1.089833 -0.152424
4.94930 2.44931 4.20091 1.049982 -1.862581 1.815380
5.13844 2.37429 10.87418 1.692347 -1.005866 -1.502456
4.75541 7.20378 4.01359 0.146099 -0.847777 -1.595204
5.02014 7.08464 10.95098 -0.146200 -1.998276 -2.283181
0.12904 2.11898 4.23666 -1.576773 -1.609041 -1.006329
10.24782 2.47625 10.97097 -2.783763 1.791705 -0.111768
9.86635 7.08671 3.81964 -1.910762 -1.743108 2.335574
9.99742 7.48325 10.69876 -1.795823 0.210488 1.756089
0.28512 1.00760 4.14067 -0.419979 0.476963 -0.127559
4.63700 3.12097 5.07398 -0.319418 -0.960325 -1.081919
10.19677 1.41412 11.12112 -0.171233 -0.750467 0.062491
4.72893 2.76619 11.74515 -0.877477 0.968180 1.890492
9.68849 5.97993 4.18833 0.288996 1.681797 -0.693990
4.24673 7.36618 4.91853 -1.001325 0.830234 1.287630
9.75693 6.41197 10.90489 0.138586 0.574326 0.155814
4.69823 7.63055 11.74645 -1.485815 1.757677 2.782010
5.00529 1.33146 4.55377 -0.705197 1.653245 -0.359162
9.75539 2.13021 5.10710 -0.370003 0.406294 0.731846
5.17135 1.29018 10.97165 -0.054146 -0.348060 0.039263
9.52296 2.99933 11.73865 1.831025 -0.855717 -0.923450
4.90653 6.12271 4.05920 -0.181398 -0.701171 -0.315665
9.54493 7.70977 4.76262 -0.550812 -0.734274 -1.506381
4.82742 6.00278 11.23198 0.351782 1.013740 -0.691314
9.48778 8.16932 11.49032 0.915056 -1.312472 -0.710121
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = -811.91911161 eV
ML energy without entropy= -811.91911161 ML energy(sigma->0) = -811.91911161
RANDOM_SEED = 599167370 414690 0
mean value of Nose-termostat : 1.000 mean value of : 547.698
mean temperature /<1/S> : 547.698
--------------------------------------- Ionic step 601 -------------------------------------------
RANDOM_SEED = 599167370 415380 0
--------------------------------------- Ionic step 602 -------------------------------------------
RANDOM_SEED = 599167370 416070 0
--------------------------------------- Ionic step 603 -------------------------------------------
RANDOM_SEED = 599167370 416760 0
--------------------------------------- Ionic step 604 -------------------------------------------
RANDOM_SEED = 599167370 417450 0
--------------------------------------- Ionic step 605 -------------------------------------------
--------------------------------------------
Iteration 605( 1) number of electron 511.9999873 magnetization
--------------------------------------------
Iteration 605( 2) number of electron 511.9999873 magnetization
--------------------------------------------
Iteration 605( 3) number of electron 511.9999873 magnetization
--------------------------------------------
Iteration 605( 4) number of electron 511.9999939 magnetization
--------------------------------------------
Iteration 605( 5) number of electron 511.9999938 magnetization
--------------------------------------------
Iteration 605( 6) number of electron 511.9999936 magnetization
--------------------------------------------
Iteration 605( 7) number of electron 511.9999935 magnetization
--------------------------------------------
Iteration 605( 8) number of electron 511.9999935 magnetization
--------------------------------------------
Iteration 605( 9) number of electron 511.9999936 magnetization
--------------------------------------------
Iteration 605( 10) number of electron 511.9999935 magnetization
--------------------------------------------
Iteration 605( 11) number of electron 511.9999935 magnetization
--------------------------------------------
Iteration 605( 12) number of electron 511.9999935 magnetization
--------------------------------------------
Iteration 605( 13) number of electron 511.9999935 magnetization
--------------------------------------------
Iteration 605( 14) number of electron 511.9999935 magnetization
--------------------------------------------
Iteration 605( 15) number of electron 511.9999935 magnetization
--------------------------------------------
Iteration 605( 16) number of electron 511.9999935 magnetization
--------------------------------------------
Iteration 605( 17) number of electron 511.9999935 magnetization
--------------------------------------------
Iteration 605( 18) number of electron 511.9999935 magnetization
--------------------------------------------
Iteration 605( 19) number of electron 511.9999935 magnetization
--------------------------------------------
Iteration 605( 20) number of electron 511.9999936 magnetization
--------------------------------------------
Iteration 605( 21) number of electron 511.9999936 magnetization
--------------------------------------------
Iteration 605( 22) number of electron 511.9999936 magnetization
--------------------------------------------
Iteration 605( 23) number of electron 511.9999936 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 12.8533541 3.3083069 -1.2751216 5.4116571 7.0607412 -6.8061585
in kB 15.5920075 4.0132051 -1.5468107 6.5647144 8.5651674 -8.2563410
external PRESSURE = 6.0194673 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.52 kB
total pressure = 12.54 kB
Total+kin. 22.036 10.649 4.938 6.751 7.938 -8.441
energy-cutoff : 400.00
volume of cell : 1320.76
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70928 0.23607 0.95634 -1.685583 1.844996 1.651092
2.35371 0.32917 6.34606 -0.388072 0.518826 0.539589
3.99088 2.64520 2.69478 1.282380 -1.338857 0.256267
1.81369 2.63143 4.44084 -0.788922 -0.788853 0.943484
4.87018 0.34962 7.96126 1.978383 1.131371 -2.179014
2.49178 0.76945 12.70185 -0.410185 -0.176898 0.884460
4.14648 2.74066 9.44785 0.620011 1.373452 0.974822
1.74766 3.02590 10.99148 -0.684197 1.160084 2.645158
4.48626 4.96515 0.95886 -2.812844 2.839563 0.283119
2.06056 5.28170 5.94678 0.364447 -1.744131 1.084575
3.76511 7.60579 2.54860 0.323016 -3.480004 -0.786439
1.34968 7.57648 4.26298 1.793469 2.020334 -0.957084
4.63620 5.21690 7.70760 0.537016 -1.060519 -0.124521
2.18880 5.53868 12.62575 0.002589 -1.344465 1.519927
4.05508 7.61814 9.49018 0.132095 0.383236 -1.194307
1.57154 7.86351 10.92841 -1.788509 -0.655386 0.552296
9.87576 0.28932 1.02007 -0.499527 -2.242968 0.651228
7.43446 0.46643 6.21889 -0.179173 -0.252998 0.171404
9.18698 2.53321 2.74046 -0.198373 0.792894 2.251645
6.75193 2.68324 4.46846 -0.920217 0.752023 -1.273537
9.90725 0.54778 7.89013 0.298020 -2.525906 -0.465523
7.63282 0.66555 12.74065 1.870698 0.668523 -3.762807
9.40217 2.99076 9.41124 -2.488457 0.616208 -0.072593
6.85918 2.92478 10.78601 1.044119 0.132594 2.033294
9.45979 4.80167 0.99093 -0.579373 -0.109179 -2.867246
7.21938 5.22303 5.94238 1.253662 1.587735 -0.156264
8.91042 7.44778 2.35711 -1.615576 -1.168036 -0.515097
6.44971 7.73807 4.13298 0.009280 -1.007837 1.111093
9.79151 5.43418 7.65325 -0.875750 0.933617 2.096687
7.38023 5.41318 12.56945 0.827876 -1.607537 0.650241
8.95598 7.81843 9.28225 1.574333 0.755592 -2.681995
6.70096 7.63100 10.84447 1.467081 -0.303335 0.523749
4.10535 4.19078 2.33033 0.362221 1.345293 -0.426166
2.42340 1.91903 5.89376 -0.842897 0.226705 -1.052484
4.47807 1.85201 1.33639 0.328704 -1.332971 -0.124006
1.90006 4.22099 4.71398 -0.145351 1.144434 0.108769
2.43884 2.23398 2.98305 0.630697 0.009899 0.367793
0.59939 9.50608 0.14484 2.573685 0.211970 -1.506287
3.70941 5.19773 13.18398 -0.630241 -0.041932 0.014126
4.41921 4.29590 9.06559 0.347395 1.221760 -1.147469
2.43765 2.37356 12.38958 -0.203345 -0.896478 -0.749628
4.63035 1.97025 8.12948 -0.075168 -1.425892 -0.324648
2.02290 4.62852 11.25813 -0.399233 0.708556 0.513192
2.54031 2.62676 9.67906 0.179431 -0.987046 -1.076732
0.71377 9.56390 7.09865 0.308044 1.577633 -0.017526
3.52060 4.96630 6.52740 1.713337 -0.429442 0.678988
4.03058 9.03071 1.94511 0.209398 2.131099 -0.130291
1.96588 6.81170 5.55023 -0.025820 0.763858 -0.545224
4.29038 6.61568 1.29942 0.004022 -1.161474 0.244945
1.51806 9.20650 4.61199 -0.173402 -1.522035 -0.917315
2.17330 7.30604 2.86296 0.339972 0.208219 0.145484
0.70086 4.54347 0.39762 2.095261 0.456273 -0.880945
3.50940 9.97163 12.87440 -1.242538 -0.153387 -1.022937
4.35034 9.28896 9.00670 -1.126550 -3.271502 2.115283
2.09576 7.13806 12.33216 -0.229236 0.365793 -0.456977
4.39886 6.72505 8.16309 0.360159 1.637772 0.543549
1.60626 9.51996 10.97648 1.071861 0.171076 1.124313
2.47814 7.24706 9.73997 0.168913 1.046039 -0.483411
1.02054 5.05469 7.17505 0.899884 -0.306424 -0.576923
3.41895 9.50021 6.37981 -0.807479 -0.158221 0.678136
9.23189 4.17338 2.46300 0.084046 -0.736202 -0.224076
7.13035 2.02057 5.88849 1.460808 0.237360 0.240944
9.70347 1.78795 1.43592 0.010745 1.318406 -0.877078
7.00729 4.29583 4.65352 0.014808 -0.827968 -0.474002
7.59628 2.18083 3.10225 0.364967 0.340008 0.797209
6.12338 0.01095 0.34376 0.411319 -0.359951 1.459072
8.83310 4.80141 13.08982 -0.543613 0.424006 1.363862
9.56250 4.60437 9.11262 0.324881 0.162896 -0.952606
7.69076 2.12923 11.98033 -0.499268 -1.174273 1.078312
10.01048 2.15328 8.13729 -0.284068 -0.558965 -0.405594
7.00401 4.46402 11.27965 -0.310494 1.676126 0.413097
7.68020 2.71334 9.44535 2.284992 0.010480 -1.504444
5.95616 9.81259 7.05072 -1.229123 -0.805553 0.761518
8.73364 4.93547 6.56029 -1.255025 0.054063 -1.003959
9.10345 8.96441 1.91641 0.439301 1.028079 -0.067257
7.08405 6.73496 5.31784 0.252087 0.722168 0.356367
9.08630 6.36622 0.99531 -0.046238 2.556037 2.785049
6.67448 9.35569 4.43628 -0.532996 -1.284889 0.011925
7.25607 7.42876 2.79259 1.959441 -0.697833 -1.564096
5.91088 4.67277 0.37536 2.201034 -0.128359 -1.126312
8.67167 10.07435 12.94466 -1.906272 -0.453650 -1.370732
8.83304 9.43079 8.87036 1.109372 0.348719 -0.500469
7.59182 6.96936 12.12422 -1.273113 -0.431670 -0.548118
9.64553 7.08664 7.92085 -0.368702 -1.476595 0.685069
6.78024 9.21156 11.15295 0.554762 1.041288 0.697510
7.42402 7.30117 9.39879 -0.582748 -0.221838 0.839077
6.20865 5.04870 7.16113 -2.258421 -0.401924 0.944055
8.44895 9.59570 6.28196 0.789915 1.741553 0.693705
4.95267 2.36809 4.27810 -1.785389 -0.333708 0.237657
5.19657 2.32690 10.93131 -0.255397 -1.049321 -4.444194
4.69961 7.17822 4.06830 0.838540 1.789176 -1.667966
5.01889 7.06232 10.94968 0.672068 -1.971156 -3.673034
0.12680 2.08866 4.14694 -1.242709 1.432733 -0.012521
10.18981 2.47847 10.96753 0.708965 1.133129 0.837918
9.92840 7.14468 3.87661 -4.774865 -3.303655 0.784626
9.98105 7.49114 10.73600 -1.019414 -0.084145 0.606112
0.22118 1.04365 4.17456 -0.126673 -1.960030 -0.191914
4.20586 2.71173 5.12362 1.935938 0.048508 -1.108436
10.30301 1.40971 11.07416 -0.411929 -0.761267 -0.295081
4.90987 2.51787 11.88059 -1.391805 0.827487 3.085303
9.74829 5.95076 3.91787 0.712923 2.036015 0.117893
4.17977 7.70301 4.81700 -0.701464 0.472298 1.674213
9.52576 6.49145 10.95481 1.130119 0.153828 0.133440
4.88146 7.50001 11.82912 -1.701770 2.204928 4.096002
4.84701 1.28724 4.45898 0.144927 -0.343901 -0.173251
9.81704 2.29773 5.01282 -0.734518 0.259732 1.183711
5.34805 1.25736 10.78387 -0.079451 -0.516242 0.331745
9.68630 2.83682 11.92667 0.630363 -0.027768 -1.286803
4.67569 6.12756 4.18536 -0.154794 -1.339573 0.306094
9.20938 7.45271 4.74583 1.143407 -0.207825 -1.168128
5.01272 5.96827 11.15157 -0.362255 0.398809 -0.665310
9.49032 8.12251 11.51807 0.498444 -0.185920 -0.096025
-----------------------------------------------------------------------------------
total drift: 0.001097 0.017368 0.003388
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.4191069778 eV
energy without entropy= -811.4535153977 energy(sigma->0) = -811.43057645
d Force =-0.5639208E+00[-0.162E+02, 0.151E+02] d Energy = 0.8570979E+00-0.142E+01
d Force = 0.3211292E+02[ 0.786E+02,-0.144E+02] d Ewald = 0.1679493E+02 0.153E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 418140 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 606 -------------------------------------------
RANDOM_SEED = 599167370 418830 0
--------------------------------------- Ionic step 607 -------------------------------------------
RANDOM_SEED = 599167370 419520 0
--------------------------------------- Ionic step 608 -------------------------------------------
RANDOM_SEED = 599167370 420210 0
--------------------------------------- Ionic step 609 -------------------------------------------
RANDOM_SEED = 599167370 420900 0
--------------------------------------- Ionic step 610 -------------------------------------------
RANDOM_SEED = 599167370 421590 0
--------------------------------------- Ionic step 611 -------------------------------------------
RANDOM_SEED = 599167370 422280 0
--------------------------------------- Ionic step 612 -------------------------------------------
RANDOM_SEED = 599167370 422970 0
--------------------------------------- Ionic step 613 -------------------------------------------
RANDOM_SEED = 599167370 423660 0
--------------------------------------- Ionic step 614 -------------------------------------------
RANDOM_SEED = 599167370 424350 0
--------------------------------------- Ionic step 615 -------------------------------------------
RANDOM_SEED = 599167370 425040 0
--------------------------------------- Ionic step 616 -------------------------------------------
RANDOM_SEED = 599167370 425730 0
--------------------------------------- Ionic step 617 -------------------------------------------
RANDOM_SEED = 599167370 426420 0
--------------------------------------- Ionic step 618 -------------------------------------------
RANDOM_SEED = 599167370 427110 0
--------------------------------------- Ionic step 619 -------------------------------------------
--------------------------------------------
Iteration 619( 1) number of electron 511.9999936 magnetization
--------------------------------------------
Iteration 619( 2) number of electron 511.9999936 magnetization
--------------------------------------------
Iteration 619( 3) number of electron 511.9999936 magnetization
--------------------------------------------
Iteration 619( 4) number of electron 511.9999731 magnetization
--------------------------------------------
Iteration 619( 5) number of electron 511.9999732 magnetization
--------------------------------------------
Iteration 619( 6) number of electron 511.9999731 magnetization
--------------------------------------------
Iteration 619( 7) number of electron 511.9999731 magnetization
--------------------------------------------
Iteration 619( 8) number of electron 511.9999732 magnetization
--------------------------------------------
Iteration 619( 9) number of electron 511.9999732 magnetization
--------------------------------------------
Iteration 619( 10) number of electron 511.9999732 magnetization
--------------------------------------------
Iteration 619( 11) number of electron 511.9999732 magnetization
--------------------------------------------
Iteration 619( 12) number of electron 511.9999732 magnetization
--------------------------------------------
Iteration 619( 13) number of electron 511.9999732 magnetization
--------------------------------------------
Iteration 619( 14) number of electron 511.9999732 magnetization
--------------------------------------------
Iteration 619( 15) number of electron 511.9999732 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 19.8565574 -5.7276961 20.2470850 -1.5398470 -2.3761309 -0.0547823
in kB 23.9962455 -6.9218041 24.4681902 -1.8608738 -2.8715058 -0.0662033
external PRESSURE = 13.8475438 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.00 kB
total pressure = 20.85 kB
Total+kin. 30.785 0.338 31.419 -1.115 -4.159 0.533
energy-cutoff : 400.00
volume of cell : 1325.78
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65729 0.27628 1.06244 -0.642069 1.445490 -1.397283
2.27019 0.46149 6.42268 0.695129 -3.953084 0.598904
4.03907 2.65830 2.73516 1.281397 0.535637 -2.494701
1.68324 2.60021 4.35730 -0.545618 -0.040362 1.906844
4.52643 9.88275 7.54752 -1.350219 1.733782 0.642181
2.41870 0.72564 12.77534 2.398619 1.819505 -2.130258
4.12853 2.69753 9.40448 0.330616 -0.295304 -0.712914
1.78325 2.98889 10.95651 -0.463661 1.440511 2.501602
4.38906 5.08419 0.93722 2.237347 -1.906220 0.293432
2.10280 5.18217 6.08140 -2.185547 2.231758 -0.608322
3.78327 7.52768 2.58672 0.320555 3.170774 1.356050
1.29975 7.63672 4.32889 4.988240 1.387468 -0.086447
4.72509 5.17439 7.69306 0.086243 1.530418 0.413996
2.22232 5.52161 12.52766 -0.589724 -1.167079 3.778336
4.15092 7.67528 9.56225 -2.743699 -0.125978 -2.900748
1.44151 7.83609 10.94675 -0.412014 3.312438 -0.526913
9.71611 0.23281 0.93165 2.846672 0.380110 1.093362
7.54346 0.55615 6.15181 -0.365267 -2.012028 0.250713
9.11019 2.56665 2.80115 0.054040 -1.154543 -1.720959
6.71811 2.62706 4.40351 -0.717468 3.419360 0.708821
9.92628 0.57227 7.85612 -1.152555 0.136864 -0.036270
7.53564 0.69230 12.60956 0.241023 1.069708 0.048360
9.41689 2.98775 9.36893 -1.361661 2.877311 -0.864688
6.94110 3.04752 10.76483 -2.964482 -0.191515 -0.259281
9.46056 4.83769 0.88972 1.116159 -0.376970 -1.409560
7.28708 5.29998 5.90898 -1.820835 -0.711264 -1.631808
8.91424 7.44667 2.49062 0.898103 0.093241 -1.316736
6.53980 7.65420 4.16269 -3.751481 2.288228 2.267017
9.78585 5.53104 7.72754 -2.717083 -2.684169 0.069009
7.31661 5.46820 12.57654 1.574402 -2.680038 0.826455
8.90973 7.96298 9.13394 -0.051885 0.404776 1.867070
6.74292 7.64323 10.83673 -0.065175 0.420748 -1.176313
4.18842 4.26911 2.34906 -0.185553 -0.262337 0.019985
2.27386 1.87751 5.80974 -0.034504 3.572890 -1.747765
4.47133 1.89948 1.35815 0.356156 -1.036227 -0.342147
1.69583 4.18305 4.86907 0.296790 -0.352387 -0.837117
2.48879 2.31700 2.96901 -1.345591 0.064628 1.173078
0.59431 9.59247 0.18843 -3.083606 -0.340252 1.624122
3.73435 5.14482 13.14157 -0.853846 1.092342 -0.087561
4.65669 4.20496 8.98416 -0.802918 -0.207109 0.140238
2.43628 2.36550 12.34533 -0.258630 -1.455090 -0.410553
4.49282 1.78765 8.11030 0.686227 -0.111596 -0.287333
2.06266 4.62472 11.24297 -0.517139 -0.949916 -1.283076
2.44314 2.64612 9.55890 2.117282 -0.292792 -1.175893
0.68969 9.82216 7.29075 3.426306 -0.686249 -0.904103
3.60266 4.95062 6.51226 0.929132 -0.653778 1.220135
3.92829 9.18273 2.10203 0.215417 -2.247012 1.290909
2.01806 6.80673 5.60457 -0.624262 -1.003027 -0.724738
4.38865 6.63354 1.40033 -0.047022 -0.319603 -1.345072
1.42574 9.26338 4.75143 -0.565959 -2.009597 -0.458003
2.20988 7.38870 2.88882 -1.550204 -0.278731 1.086343
0.79666 4.67645 0.43132 0.168517 0.068084 -0.979690
3.43575 10.01070 12.99239 0.745628 0.026006 0.414167
4.34531 9.27417 9.05673 0.185277 -2.144550 0.249975
1.96811 7.06297 12.23207 0.452999 0.369122 1.642126
4.68249 6.70588 8.30464 -1.081175 0.338923 -0.157892
1.75286 9.54073 11.08054 -0.773996 -1.646416 0.205863
2.46990 7.37997 9.84486 2.747041 -0.095407 -2.705914
0.92407 5.07352 7.23826 3.628414 -0.475675 -1.509366
3.27404 9.48484 6.55510 0.146790 -0.309380 -0.282768
9.24969 4.09880 2.30688 0.007849 -0.086395 0.805044
7.33624 2.10415 5.80574 0.441780 -0.587539 0.410095
9.75919 1.79074 1.43910 -1.526280 -0.465571 0.221009
7.04569 4.26702 4.63886 -0.151498 0.001246 -0.190206
7.46594 2.24794 3.05528 2.383951 -0.688727 -1.361302
5.66059 9.66663 0.10642 0.507942 0.407101 -0.046787
8.81683 4.84766 13.05106 -0.511302 0.893842 0.560226
9.59979 4.67009 9.10812 -0.014740 -0.998771 -0.019392
7.67173 2.17768 11.87016 0.645669 -2.332849 2.591431
9.94064 2.13198 8.10667 -0.178889 1.762953 -0.266610
6.93301 4.63547 11.23413 -0.330865 -1.246251 -0.591547
7.75673 2.88825 9.37833 0.241169 -0.343045 -0.173392
6.06522 9.77045 7.03354 -0.957670 -0.003180 0.577032
8.66496 5.00463 6.57943 2.606433 0.404151 1.416742
9.17342 8.96636 1.93027 -0.499733 -0.711057 0.541306
7.08164 6.82596 5.39799 1.487237 -0.869258 1.326177
9.06599 6.35050 1.26302 0.183133 1.505796 0.235038
6.67094 9.27161 4.59314 0.225091 -0.274071 -1.012281
7.35313 7.39482 2.87341 0.301602 -0.611596 -2.064019
5.96413 4.60478 0.39693 -1.838129 1.461758 0.490357
8.58100 10.02678 12.83639 -0.546855 0.194105 -0.148254
8.85125 9.60716 8.89731 0.252140 -1.518350 -0.102863
7.54574 6.93070 12.01062 0.826558 0.383014 1.437878
9.55838 7.07182 7.96954 0.297325 1.497266 -0.792532
6.75095 9.18581 11.25639 -0.141679 0.926582 -0.818018
7.35236 7.46881 9.31557 0.322084 0.058117 0.649903
6.12318 5.01707 6.96077 -0.149090 -0.492840 0.584094
8.60153 9.79854 6.23161 -0.586369 0.375289 -0.042258
4.95482 2.27980 4.21590 -0.069372 -0.857975 0.969208
5.13415 2.23807 10.86662 0.220131 1.828464 0.022785
4.68195 7.33023 4.19236 0.680610 -0.309515 -1.201266
5.08823 7.06422 10.89853 -1.189594 -2.467963 1.331945
10.17701 2.04500 4.18354 -0.547050 0.981714 0.858020
10.23680 2.62996 10.90023 0.559162 -0.384089 1.393959
9.95827 7.06418 3.95952 -2.874780 -0.309778 -0.566932
9.88601 7.60370 10.67908 -0.493467 -1.809050 0.231313
10.08364 0.98693 4.42190 0.016801 -0.328921 -0.304471
4.37879 3.00220 4.78190 0.121921 0.533323 1.242699
10.15175 1.60815 11.28056 -0.141714 -0.402604 -0.530140
4.72849 2.92924 11.64431 0.103971 -0.350605 0.105832
10.01367 5.98205 3.95572 -0.126797 -0.671195 0.288626
4.17252 7.96844 4.98655 0.612630 -1.155898 -0.645033
9.64187 6.52297 10.98748 0.606411 0.745710 -1.047823
4.68898 7.41091 11.85228 -0.158016 0.045422 0.336483
4.71910 1.29003 4.68322 -0.009779 0.475477 -0.598292
9.77142 2.56423 5.07764 -0.029336 -0.080043 0.030344
4.93424 1.20197 11.21450 0.647193 0.509756 -0.264541
9.86690 3.18155 11.77860 -0.193837 0.423011 -0.312389
4.62084 6.20207 4.26165 -0.237569 0.853755 0.740308
9.47072 7.42304 4.87534 -0.603997 -0.284620 0.101029
4.96059 5.88864 10.82530 0.317267 2.209261 0.114456
9.43010 7.98676 11.58444 -0.061531 1.084702 0.287673
-----------------------------------------------------------------------------------
total drift: -0.008206 -0.025510 -0.022437
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.8775316756 eV
energy without entropy= -810.9025492742 energy(sigma->0) = -810.88587088
d Force =-0.8354521E+00[-0.147E+02, 0.130E+02] d Energy =-0.5415753E+00-0.294E+00
d Force =-0.1422454E+03[-0.137E+03,-0.147E+03] d Ewald =-0.1621438E+03 0.199E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 427800 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 620 -------------------------------------------
RANDOM_SEED = 599167370 428490 0
--------------------------------------- Ionic step 621 -------------------------------------------
RANDOM_SEED = 599167370 429180 0
--------------------------------------- Ionic step 622 -------------------------------------------
RANDOM_SEED = 599167370 429870 0
--------------------------------------- Ionic step 623 -------------------------------------------
RANDOM_SEED = 599167370 430560 0
--------------------------------------- Ionic step 624 -------------------------------------------
RANDOM_SEED = 599167370 431250 0
--------------------------------------- Ionic step 625 -------------------------------------------
RANDOM_SEED = 599167370 431940 0
--------------------------------------- Ionic step 626 -------------------------------------------
RANDOM_SEED = 599167370 432630 0
--------------------------------------- Ionic step 627 -------------------------------------------
RANDOM_SEED = 599167370 433320 0
--------------------------------------- Ionic step 628 -------------------------------------------
RANDOM_SEED = 599167370 434010 0
--------------------------------------- Ionic step 629 -------------------------------------------
--------------------------------------------
Iteration 629( 1) number of electron 511.9999732 magnetization
--------------------------------------------
Iteration 629( 2) number of electron 511.9999732 magnetization
--------------------------------------------
Iteration 629( 3) number of electron 511.9999732 magnetization
--------------------------------------------
Iteration 629( 4) number of electron 511.9999948 magnetization
--------------------------------------------
Iteration 629( 5) number of electron 511.9999949 magnetization
--------------------------------------------
Iteration 629( 6) number of electron 511.9999948 magnetization
--------------------------------------------
Iteration 629( 7) number of electron 511.9999948 magnetization
--------------------------------------------
Iteration 629( 8) number of electron 511.9999948 magnetization
--------------------------------------------
Iteration 629( 9) number of electron 511.9999948 magnetization
--------------------------------------------
Iteration 629( 10) number of electron 511.9999948 magnetization
--------------------------------------------
Iteration 629( 11) number of electron 511.9999948 magnetization
--------------------------------------------
Iteration 629( 12) number of electron 511.9999948 magnetization
--------------------------------------------
Iteration 629( 13) number of electron 511.9999948 magnetization
--------------------------------------------
Iteration 629( 14) number of electron 511.9999948 magnetization
--------------------------------------------
Iteration 629( 15) number of electron 511.9999948 magnetization
--------------------------------------------
Iteration 629( 16) number of electron 511.9999948 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 1.9996495 1.9962111 -7.2531685 1.8356139 2.2043673 -3.8981741
in kB 2.4091945 2.4050518 -8.7386782 2.2115630 2.6558401 -4.6965528
external PRESSURE = -1.3081440 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.65 kB
total pressure = 5.35 kB
Total+kin. 8.471 8.607 -1.039 2.496 2.123 -4.076
energy-cutoff : 400.00
volume of cell : 1329.82
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68824 0.34261 1.03671 0.673333 -2.639647 0.287437
2.28594 0.34313 6.38634 -1.469966 0.518773 -1.916321
4.06806 2.69839 2.63323 -1.936879 0.824881 3.575203
1.60248 2.62089 4.42948 -0.230222 0.001366 1.199021
4.49638 9.89947 7.54707 -0.019469 0.121251 2.485685
2.52229 0.73920 12.81944 -2.545433 -0.759769 -0.941762
4.12218 2.66078 9.31237 0.915495 2.280447 0.327069
1.81072 3.01152 10.97098 -0.555795 -0.590243 -0.115262
4.47816 5.09767 0.99653 -0.325099 0.504695 -1.695644
2.09612 5.24552 6.08098 1.633513 -1.711222 0.049161
3.85874 7.62245 2.65779 -0.834842 -0.379265 -3.028316
1.31744 7.50753 4.33065 0.106230 0.879237 0.891792
4.69305 5.24069 7.67710 -0.265294 -0.196428 1.434515
2.28800 5.44649 12.70744 0.095167 1.599005 -2.575830
4.08279 7.63925 9.50721 1.400267 -1.921236 1.668618
1.45909 7.90464 10.98480 1.380835 -2.507646 0.654117
9.67003 0.20772 1.04107 2.561835 0.836522 -2.603245
7.49248 0.55555 6.04994 0.979975 -2.034288 2.632002
9.08617 2.59698 2.70271 1.460461 0.177030 0.692178
6.74557 2.73771 4.32727 0.704228 0.668033 0.845321
9.94681 0.61791 7.84587 2.353135 1.415327 -1.864916
7.51642 0.74198 12.61263 1.319801 -0.750529 -1.738206
9.38917 3.05742 9.35780 -0.022170 0.794443 0.703613
6.82808 3.09426 10.66932 0.514362 -1.003229 1.207348
9.54584 4.92615 0.87921 0.172869 -1.199354 0.349653
7.31743 5.27723 6.01444 -2.441745 -0.285629 -0.721580
8.99667 7.36958 2.59629 -2.152458 1.731717 0.461538
6.45794 7.67852 4.30858 3.468955 -3.402294 -0.986855
9.78710 5.48250 7.77346 2.341307 0.401046 -1.816369
7.36647 5.39747 12.63790 0.396926 0.905922 -0.285179
8.88476 7.98464 9.15312 0.859664 -0.880401 2.353356
6.71629 7.67275 10.86399 -2.079214 -0.977363 1.585922
4.19511 4.37030 2.43009 -0.232279 -1.571612 -0.404277
2.25908 1.92575 5.77672 0.301687 -2.649374 1.033048
4.49016 1.91089 1.29406 -0.153939 0.697376 0.015878
1.67990 4.15048 4.98082 0.057134 0.787439 -1.611728
2.46250 2.25324 3.11770 2.158181 0.814556 -1.905029
0.45826 9.62154 0.12748 -0.159179 -0.053667 0.855595
3.85259 5.11381 13.10706 -0.686222 0.246133 1.732062
4.72373 4.22499 9.00190 -1.565678 -0.309926 -0.733313
2.37111 2.30555 12.37547 1.122259 -0.240561 -0.845670
4.54334 1.77780 8.04303 0.628565 0.391656 0.054978
2.04302 4.58864 11.23227 0.371828 1.806276 2.040420
2.48588 2.66991 9.45703 -0.001440 -0.156449 1.665445
0.82749 9.82969 7.40165 -0.932429 0.463738 -0.565389
3.73052 4.90077 6.39049 -2.235535 0.647697 0.865986
4.05481 9.19053 2.21110 0.360038 0.712148 -1.014084
2.01274 6.75461 5.59507 0.526424 0.658488 -0.268530
4.28437 6.70446 1.22283 -0.549603 0.657192 2.018772
1.23432 9.08816 4.78163 0.882201 0.877842 1.428102
2.24817 7.43245 3.00637 0.534394 -0.475339 -0.806674
0.84314 4.63208 0.46182 -0.571546 -0.239209 0.391173
3.49697 9.92724 13.07803 0.519216 0.873365 0.750787
4.38856 9.12259 9.01398 0.460592 2.148602 -1.139626
2.13423 7.10871 12.37069 -0.987838 -1.364387 -0.723618
4.68905 6.77289 8.26492 -0.781176 -1.237022 -1.258768
1.78477 9.42505 11.23049 0.282273 2.811997 0.727320
2.54329 7.45986 9.82525 -2.393175 -0.380839 -0.690788
1.08708 5.01155 7.28435 -2.016793 1.140673 1.606621
3.25980 9.49755 6.64011 -0.542105 -1.347891 -2.040996
9.24834 4.15003 2.29842 -0.026481 0.509063 -0.442230
7.41246 2.08572 5.71365 -0.640570 0.589149 -0.625649
9.63910 1.80770 1.42703 -0.180873 -1.585344 -0.965471
7.07050 4.30791 4.69796 0.164319 0.401587 -0.826803
7.58835 2.10174 3.04408 -1.721589 0.760786 0.363789
6.17847 0.08437 0.42693 -1.576840 0.506386 1.571204
8.86823 4.93765 13.10166 0.107579 0.208080 0.453719
9.71440 4.62505 9.09257 -0.485301 0.618923 0.926861
7.60716 2.12234 11.79070 -0.231084 0.160992 0.461867
9.88121 2.24036 8.05561 0.247249 -0.869151 -0.174328
6.95996 4.55990 11.33648 -0.210280 -0.164461 -0.705831
7.74917 2.94337 9.32894 -0.684386 -0.090648 0.250853
6.00455 9.75511 7.02983 0.890155 0.345045 -1.184902
8.73699 4.97348 6.63878 1.125249 -0.165589 0.659666
9.19836 8.91751 2.01059 -0.068235 -1.007387 1.558312
7.27053 6.85995 5.60618 -1.187051 0.613585 -1.314733
9.18440 6.42032 1.32335 0.700342 0.237467 -1.117705
6.65883 9.20990 4.58352 -0.030621 2.357101 0.081857
7.34688 7.40841 2.89906 -0.173183 -0.511460 1.146704
5.94471 4.68422 0.42407 0.299080 0.053637 0.657508
8.54917 10.13456 12.89587 -0.036798 -0.207393 0.850274
9.06121 9.56681 8.90566 -1.181219 -0.256353 0.806897
7.47396 6.93459 12.10627 1.069824 -0.367938 0.676904
9.58777 7.11240 8.01089 0.442635 -1.614063 -1.507505
6.66623 9.22109 11.27409 0.429750 1.509009 0.003234
7.32403 7.48527 9.36185 0.940613 0.306582 -0.142465
6.05876 4.89729 6.98723 3.235464 0.210659 -0.944664
9.08069 0.27328 6.52104 -1.384943 -0.436173 -0.156333
4.97840 2.33251 4.27959 0.979186 -0.225648 -2.748961
5.16832 2.35060 10.80593 0.016724 -1.296772 -0.929735
4.75691 7.22569 4.13805 -0.725163 1.126745 1.348305
5.01311 7.02898 11.07795 -0.811849 -2.150956 -2.489209
10.09516 2.22764 4.16066 -0.263461 -1.404305 1.740167
10.25902 2.71637 10.94134 -0.977180 -1.719857 -0.679578
9.88315 6.87616 4.16039 -0.017254 0.823774 -2.606400
9.91722 7.57582 10.66974 0.375463 -2.959712 -1.390640
9.92124 1.12594 4.42708 0.472656 0.963050 -0.706477
4.58955 2.87369 5.10040 -1.005369 0.620817 1.018970
9.82967 1.69504 11.15543 1.165644 0.359764 -0.008195
4.80629 2.64007 11.78330 -0.383279 0.393573 0.313697
9.66472 5.83245 4.10697 0.406806 -1.261487 0.165161
4.41052 8.15216 4.82145 -0.250594 -2.374351 -0.573269
9.75611 6.39997 10.72419 0.672388 1.709273 -0.416774
4.52458 7.55698 11.89691 0.039532 -0.274215 0.447344
4.94492 1.25692 4.42231 -0.318188 -0.434739 0.184781
9.71200 2.66180 5.11523 -0.152806 0.271850 -0.534384
5.47465 1.27743 10.89758 -0.611541 0.338314 -0.211304
9.89851 3.26408 11.80984 -0.258302 0.537417 -0.024390
4.46060 6.16855 4.35675 0.179725 0.894346 0.685758
9.29609 7.28006 4.94360 -0.527515 0.668409 1.084552
4.89754 5.73864 11.10672 0.257932 4.020747 -0.138931
9.48482 7.75599 11.60097 -0.945289 1.143245 1.841912
-----------------------------------------------------------------------------------
total drift: 0.006699 0.011428 0.025189
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.5972101089 eV
energy without entropy= -810.6100886714 energy(sigma->0) = -810.60150296
d Force = 0.8653265E-02[-0.145E+02, 0.145E+02] d Energy =-0.2803216E+00 0.289E+00
d Force = 0.5949934E+02[ 0.371E+02, 0.819E+02] d Ewald = 0.4126821E+02 0.182E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 434700 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 630 -------------------------------------------
RANDOM_SEED = 599167370 435390 0
--------------------------------------- Ionic step 631 -------------------------------------------
RANDOM_SEED = 599167370 436080 0
--------------------------------------- Ionic step 632 -------------------------------------------
RANDOM_SEED = 599167370 436770 0
--------------------------------------- Ionic step 633 -------------------------------------------
RANDOM_SEED = 599167370 437460 0
--------------------------------------- Ionic step 634 -------------------------------------------
RANDOM_SEED = 599167370 438150 0
--------------------------------------- Ionic step 635 -------------------------------------------
RANDOM_SEED = 599167370 438840 0
--------------------------------------- Ionic step 636 -------------------------------------------
RANDOM_SEED = 599167370 439530 0
--------------------------------------- Ionic step 637 -------------------------------------------
RANDOM_SEED = 599167370 440220 0
--------------------------------------- Ionic step 638 -------------------------------------------
RANDOM_SEED = 599167370 440910 0
--------------------------------------- Ionic step 639 -------------------------------------------
RANDOM_SEED = 599167370 441600 0
--------------------------------------- Ionic step 640 -------------------------------------------
RANDOM_SEED = 599167370 442290 0
--------------------------------------- Ionic step 641 -------------------------------------------
RANDOM_SEED = 599167370 442980 0
--------------------------------------- Ionic step 642 -------------------------------------------
RANDOM_SEED = 599167370 443670 0
--------------------------------------- Ionic step 643 -------------------------------------------
RANDOM_SEED = 599167370 444360 0
--------------------------------------- Ionic step 644 -------------------------------------------
RANDOM_SEED = 599167370 445050 0
--------------------------------------- Ionic step 645 -------------------------------------------
RANDOM_SEED = 599167370 445740 0
--------------------------------------- Ionic step 646 -------------------------------------------
RANDOM_SEED = 599167370 446430 0
--------------------------------------- Ionic step 647 -------------------------------------------
RANDOM_SEED = 599167370 447120 0
--------------------------------------- Ionic step 648 -------------------------------------------
RANDOM_SEED = 599167370 447810 0
--------------------------------------- Ionic step 649 -------------------------------------------
RANDOM_SEED = 599167370 448500 0
--------------------------------------- Ionic step 650 -------------------------------------------
RANDOM_SEED = 599167370 449190 0
--------------------------------------- Ionic step 651 -------------------------------------------
RANDOM_SEED = 599167370 449880 0
--------------------------------------- Ionic step 652 -------------------------------------------
RANDOM_SEED = 599167370 450570 0
--------------------------------------- Ionic step 653 -------------------------------------------
RANDOM_SEED = 599167370 451260 0
--------------------------------------- Ionic step 654 -------------------------------------------
RANDOM_SEED = 599167370 451950 0
--------------------------------------- Ionic step 655 -------------------------------------------
RANDOM_SEED = 599167370 452640 0
--------------------------------------- Ionic step 656 -------------------------------------------
RANDOM_SEED = 599167370 453330 0
--------------------------------------- Ionic step 657 -------------------------------------------
RANDOM_SEED = 599167370 454020 0
--------------------------------------- Ionic step 658 -------------------------------------------
RANDOM_SEED = 599167370 454710 0
--------------------------------------- Ionic step 659 -------------------------------------------
RANDOM_SEED = 599167370 455400 0
--------------------------------------- Ionic step 660 -------------------------------------------
RANDOM_SEED = 599167370 456090 0
--------------------------------------- Ionic step 661 -------------------------------------------
RANDOM_SEED = 599167370 456780 0
--------------------------------------- Ionic step 662 -------------------------------------------
RANDOM_SEED = 599167370 457470 0
--------------------------------------- Ionic step 663 -------------------------------------------
RANDOM_SEED = 599167370 458160 0
--------------------------------------- Ionic step 664 -------------------------------------------
RANDOM_SEED = 599167370 458850 0
--------------------------------------- Ionic step 665 -------------------------------------------
RANDOM_SEED = 599167370 459540 0
--------------------------------------- Ionic step 666 -------------------------------------------
RANDOM_SEED = 599167370 460230 0
--------------------------------------- Ionic step 667 -------------------------------------------
RANDOM_SEED = 599167370 460920 0
--------------------------------------- Ionic step 668 -------------------------------------------
RANDOM_SEED = 599167370 461610 0
--------------------------------------- Ionic step 669 -------------------------------------------
RANDOM_SEED = 599167370 462300 0
--------------------------------------- Ionic step 670 -------------------------------------------
RANDOM_SEED = 599167370 462990 0
--------------------------------------- Ionic step 671 -------------------------------------------
RANDOM_SEED = 599167370 463680 0
--------------------------------------- Ionic step 672 -------------------------------------------
RANDOM_SEED = 599167370 464370 0
--------------------------------------- Ionic step 673 -------------------------------------------
RANDOM_SEED = 599167370 465060 0
--------------------------------------- Ionic step 674 -------------------------------------------
RANDOM_SEED = 599167370 465750 0
--------------------------------------- Ionic step 675 -------------------------------------------
RANDOM_SEED = 599167370 466440 0
--------------------------------------- Ionic step 676 -------------------------------------------
RANDOM_SEED = 599167370 467130 0
--------------------------------------- Ionic step 677 -------------------------------------------
RANDOM_SEED = 599167370 467820 0
--------------------------------------- Ionic step 678 -------------------------------------------
RANDOM_SEED = 599167370 468510 0
--------------------------------------- Ionic step 679 -------------------------------------------
RANDOM_SEED = 599167370 469200 0
--------------------------------------- Ionic step 680 -------------------------------------------
RANDOM_SEED = 599167370 469890 0
--------------------------------------- Ionic step 681 -------------------------------------------
RANDOM_SEED = 599167370 470580 0
--------------------------------------- Ionic step 682 -------------------------------------------
RANDOM_SEED = 599167370 471270 0
--------------------------------------- Ionic step 683 -------------------------------------------
RANDOM_SEED = 599167370 471960 0
--------------------------------------- Ionic step 684 -------------------------------------------
--------------------------------------------
Iteration 684( 1) number of electron 511.9999948 magnetization
--------------------------------------------
Iteration 684( 2) number of electron 511.9999948 magnetization
--------------------------------------------
Iteration 684( 3) number of electron 511.9999948 magnetization
--------------------------------------------
Iteration 684( 4) number of electron 512.0000119 magnetization
--------------------------------------------
Iteration 684( 5) number of electron 512.0000118 magnetization
--------------------------------------------
Iteration 684( 6) number of electron 512.0000120 magnetization
--------------------------------------------
Iteration 684( 7) number of electron 512.0000121 magnetization
--------------------------------------------
Iteration 684( 8) number of electron 512.0000121 magnetization
--------------------------------------------
Iteration 684( 9) number of electron 512.0000121 magnetization
--------------------------------------------
Iteration 684( 10) number of electron 512.0000121 magnetization
--------------------------------------------
Iteration 684( 11) number of electron 512.0000121 magnetization
--------------------------------------------
Iteration 684( 12) number of electron 512.0000121 magnetization
--------------------------------------------
Iteration 684( 13) number of electron 512.0000121 magnetization
--------------------------------------------
Iteration 684( 14) number of electron 512.0000121 magnetization
--------------------------------------------
Iteration 684( 15) number of electron 512.0000121 magnetization
--------------------------------------------
Iteration 684( 16) number of electron 512.0000121 magnetization
--------------------------------------------
Iteration 684( 17) number of electron 512.0000121 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -7.5072659 6.5285056 -9.9206920 5.0180233 -5.6366480 7.5364344
in kB -8.9987576 7.8255440 -11.8916666 6.0149696 -6.7564984 9.0337211
external PRESSURE = -4.3549601 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.83 kB
total pressure = 2.48 kB
Total+kin. -2.144 15.618 -6.045 5.432 -6.799 8.244
energy-cutoff : 400.00
volume of cell : 1336.63
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.76055 0.31703 0.99626 -0.907458 -1.606156 1.082363
2.32668 0.29343 6.20097 -1.446901 -0.121111 -0.648381
4.11370 2.63765 2.75792 1.563165 1.181511 0.129009
1.60500 2.65591 4.53826 1.149424 2.106509 -1.505951
4.87040 0.48755 7.81784 3.155537 0.501931 1.902341
2.54336 0.81770 12.73093 -1.987408 -2.652993 1.985917
4.24028 2.85718 9.35503 0.557858 0.848858 -1.487821
1.87668 3.24238 11.09222 0.277136 -0.671567 -0.479820
4.53771 5.05769 1.08349 -1.610735 1.111078 -1.390131
2.18171 5.34428 6.05853 0.736268 0.494976 -2.222539
3.87188 7.61201 2.52326 0.366905 -2.613637 2.791385
1.39857 7.60501 4.08992 0.612171 -2.553030 0.770128
4.75889 5.31828 7.62034 -0.052380 -0.235140 -3.092185
2.24880 5.68258 12.70780 0.560587 -1.732430 2.966654
3.97713 7.67812 9.28638 -1.247449 0.098973 0.180442
1.51080 7.96129 10.95058 0.796560 -0.411198 1.613576
9.84354 0.34096 1.01680 0.146895 0.624555 0.972975
7.61632 0.59577 6.31433 0.952164 0.350014 -3.601412
9.09838 2.82461 2.66718 0.206367 -0.367045 2.050460
6.81276 2.87956 4.46338 -0.495491 -0.726286 -1.474676
10.23357 0.66242 7.90853 -0.527569 -2.452714 -1.146085
7.60453 0.73890 12.68358 1.004353 0.848571 4.972020
9.50626 3.22498 9.23410 0.743741 0.866123 1.826991
7.08146 3.01781 10.86915 -0.398650 0.884441 0.104927
9.61978 5.24521 0.96079 -0.218327 -1.271631 0.597030
7.36827 5.27025 5.92762 1.365303 5.307755 0.743842
8.95390 7.69157 2.62568 2.794079 -0.683461 -0.790548
6.60098 7.76873 4.31838 -2.570325 2.121670 0.882978
9.89498 5.65861 7.55449 -1.324425 0.300553 -0.168769
7.40887 5.61469 12.69450 -0.671531 -1.792094 0.534605
9.11265 7.96772 9.33600 0.410397 0.094539 -0.600201
6.72609 7.94640 10.87954 -1.402176 -0.479272 0.973253
4.43558 4.28491 2.45970 -1.128722 -2.220604 0.997047
2.04825 1.92389 5.95265 0.905622 -1.401055 -0.587326
4.58522 1.82546 1.37226 -0.734665 2.810599 1.335755
1.74323 4.33277 4.81797 0.136105 -0.948598 0.657543
2.56758 2.38704 3.12402 -1.909686 -0.215929 1.413398
1.02943 0.05863 0.55637 0.682911 -0.051459 -1.336586
3.39047 4.73478 -0.08603 0.454058 0.001667 0.947237
4.41191 4.38752 8.81271 0.334018 -0.028358 2.428042
2.53583 2.30401 12.31345 -0.161780 3.527350 -1.180678
4.62375 2.11734 7.94144 0.119421 -1.744809 0.701714
2.21862 4.83171 11.34163 -0.923289 -1.224751 -0.537488
2.68978 2.79878 9.71456 -1.531400 -0.313591 0.845193
0.86184 9.56257 7.27375 0.388028 0.432717 -0.566082
3.77621 4.86885 6.34306 -1.348581 0.911477 0.733407
3.90697 9.07517 2.07324 0.501589 3.327822 -0.166035
2.09668 6.88087 5.42402 0.427786 -1.322353 0.775454
4.42229 6.64693 1.37065 0.537556 -0.155568 -0.710334
1.52838 9.12461 4.54992 0.601399 3.452520 2.004949
2.32327 7.19767 2.78831 -1.796482 0.191879 0.399424
0.77348 4.70454 0.49801 0.901025 0.431139 -1.114710
3.14036 9.49169 -0.20794 0.234343 -0.113516 -1.583248
4.15562 9.29848 9.08097 0.479690 1.156085 -2.244422
2.18563 7.20364 12.34135 -0.680929 2.511539 -1.516693
4.36117 6.85451 7.91229 0.137296 0.857724 0.774528
1.72369 9.57525 11.21180 0.104070 -0.484096 -0.041058
2.32005 7.41364 9.63252 1.022306 0.495956 -0.078233
1.09607 5.36869 7.28212 2.082865 -0.461550 -0.491486
3.35144 9.66313 6.57246 -0.933004 -1.050985 -2.020204
9.26483 4.43049 2.39560 0.449864 0.479365 -1.772325
7.53072 2.16580 5.74078 0.380638 -0.414932 1.071624
9.50716 1.89483 1.42927 0.431712 -0.302460 -1.339774
7.04751 4.50993 4.62087 -0.455279 -1.780384 -1.988493
7.51800 2.41764 3.02294 0.531535 0.746235 0.607872
5.80360 9.65164 0.44995 1.533476 -0.043269 -2.547015
8.92156 5.20182 13.18322 -0.318502 1.109227 0.382947
9.74942 4.83898 8.96487 -0.953767 -1.102516 -0.867195
7.66921 2.26074 12.20354 0.241882 0.311060 -0.265983
10.21964 2.20657 8.20040 0.057595 1.779774 -0.740653
7.14567 4.57717 11.43018 -0.146390 0.419230 -0.707341
7.94788 2.74471 9.44871 -0.688887 0.716385 0.897024
6.06558 9.96804 7.18133 -4.307356 -0.360094 2.963985
8.99780 5.11291 6.25399 -0.831446 -0.092379 1.476690
9.33082 9.27668 2.31024 -0.575068 -0.973130 -0.656004
7.18471 7.00960 5.58602 1.048731 -3.347042 1.711377
9.49127 6.81693 1.29100 -0.808377 0.562368 -0.071280
6.71172 9.42242 4.75153 0.655178 -1.266428 -0.468273
7.45823 7.34896 3.01290 -1.458525 0.350447 -0.972362
5.97444 4.71936 0.51631 2.597767 0.155315 -2.048639
8.22407 9.41471 -0.18374 0.401214 0.137689 -0.636341
9.30181 9.56183 9.06232 0.648998 0.341007 0.348849
7.27027 7.17074 12.23432 0.548369 -0.100250 -0.205467
9.41725 7.16206 7.94481 0.613471 -0.035383 0.062293
6.75820 9.56429 11.24353 -0.643453 -2.430457 -2.167279
7.51644 7.72443 9.51300 0.021204 -0.386100 -0.028771
6.27601 5.04097 7.06139 -0.393872 -0.187759 1.492308
8.63872 9.82815 6.61628 -0.150029 0.954151 -0.314097
5.02791 2.43399 4.36229 -0.709260 0.337394 0.979192
5.32689 2.41319 10.70937 3.051493 -1.732845 -2.918036
4.76397 7.36144 4.15520 0.400033 1.876605 -0.011723
5.03256 7.31791 10.71913 -1.060855 1.926892 0.565901
10.14715 2.55124 4.26877 -0.073216 0.137819 -3.055696
10.41512 2.97280 10.80867 0.244828 -1.480021 0.423752
9.99860 7.12791 4.01139 -0.470976 -0.086179 1.484893
10.05308 7.68290 10.90160 -0.992958 2.857098 -0.554915
9.98293 1.56656 4.62005 -0.716960 -1.017243 0.815053
4.39011 3.26646 4.95616 1.371840 -1.942692 -0.586231
10.41334 1.83344 10.76767 0.162258 0.755348 0.448973
4.94865 2.62329 11.59050 -2.339950 2.213600 4.652850
10.08484 5.97836 4.25026 -0.533548 2.122675 -0.671502
4.17765 7.73443 5.07134 0.916673 -0.259052 -1.301492
9.90160 6.72159 11.23733 -0.192882 -2.570260 0.827018
4.53510 7.87060 11.56791 0.082026 0.106975 -0.490671
4.99931 1.37803 4.80764 -0.472762 1.305824 -0.426554
9.89049 3.38379 4.88451 -0.854904 0.336491 1.156402
5.42340 1.33625 10.97292 -0.051191 -0.085138 -1.245420
9.91981 3.23430 11.75756 -0.126348 0.170945 -0.200662
4.77641 6.31186 4.24581 -0.128443 -1.886545 0.261083
9.46808 7.69190 4.90150 1.177577 -1.115493 -1.021553
4.84600 6.35934 11.09250 0.246659 -2.163103 0.330569
9.49336 8.36746 11.66440 1.138895 -0.821133 -0.994930
-----------------------------------------------------------------------------------
total drift: -0.061646 -0.028824 -0.004540
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.8709037902 eV
energy without entropy= -810.8859265428 energy(sigma->0) = -810.87591137
d Force = 0.3107391E+00[-0.198E+02, 0.204E+02] d Energy = 0.2736937E+00 0.370E-01
d Force = 0.3843298E+02[ 0.905E+02,-0.137E+02] d Ewald = 0.6225956E+00 0.378E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 472650 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 685 -------------------------------------------
RANDOM_SEED = 599167370 473340 0
--------------------------------------- Ionic step 686 -------------------------------------------
RANDOM_SEED = 599167370 474030 0
--------------------------------------- Ionic step 687 -------------------------------------------
RANDOM_SEED = 599167370 474720 0
--------------------------------------- Ionic step 688 -------------------------------------------
RANDOM_SEED = 599167370 475410 0
--------------------------------------- Ionic step 689 -------------------------------------------
RANDOM_SEED = 599167370 476100 0
--------------------------------------- Ionic step 690 -------------------------------------------
RANDOM_SEED = 599167370 476790 0
--------------------------------------- Ionic step 691 -------------------------------------------
RANDOM_SEED = 599167370 477480 0
--------------------------------------- Ionic step 692 -------------------------------------------
RANDOM_SEED = 599167370 478170 0
--------------------------------------- Ionic step 693 -------------------------------------------
RANDOM_SEED = 599167370 478860 0
--------------------------------------- Ionic step 694 -------------------------------------------
RANDOM_SEED = 599167370 479550 0
--------------------------------------- Ionic step 695 -------------------------------------------
--------------------------------------------
Iteration 695( 1) number of electron 512.0000121 magnetization
--------------------------------------------
Iteration 695( 2) number of electron 512.0000121 magnetization
--------------------------------------------
Iteration 695( 3) number of electron 512.0000121 magnetization
--------------------------------------------
Iteration 695( 4) number of electron 511.9999499 magnetization
--------------------------------------------
Iteration 695( 5) number of electron 511.9999502 magnetization
--------------------------------------------
Iteration 695( 6) number of electron 511.9999502 magnetization
--------------------------------------------
Iteration 695( 7) number of electron 511.9999499 magnetization
--------------------------------------------
Iteration 695( 8) number of electron 511.9999500 magnetization
--------------------------------------------
Iteration 695( 9) number of electron 511.9999500 magnetization
--------------------------------------------
Iteration 695( 10) number of electron 511.9999500 magnetization
--------------------------------------------
Iteration 695( 11) number of electron 511.9999500 magnetization
--------------------------------------------
Iteration 695( 12) number of electron 511.9999500 magnetization
--------------------------------------------
Iteration 695( 13) number of electron 511.9999500 magnetization
--------------------------------------------
Iteration 695( 14) number of electron 511.9999500 magnetization
--------------------------------------------
Iteration 695( 15) number of electron 511.9999500 magnetization
--------------------------------------------
Iteration 695( 16) number of electron 511.9999500 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 2.0804996 -8.5506959 1.4197798 5.1953019 -5.7395916 8.5610113
in kB 2.4985129 -10.2686988 1.7050415 6.2391402 -6.8927883 10.2810866
external PRESSURE = -2.0217148 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.90 kB
total pressure = 5.88 kB
Total+kin. 12.238 -4.398 9.794 5.755 -6.342 10.306
energy-cutoff : 400.00
volume of cell : 1334.13
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73641 0.29816 1.01462 -2.029042 1.440358 1.610105
1.91184 9.94185 5.99245 -0.442600 0.540647 -0.156736
4.15165 2.70080 2.79120 -2.546174 -0.765257 -0.345689
1.64510 2.78876 4.53603 -1.114309 0.123659 0.150249
4.88683 0.46071 7.84485 2.109051 -0.069334 -0.906588
2.43010 0.81839 12.71870 1.781509 0.152952 1.632862
4.28752 2.94922 9.29631 0.571488 -1.121236 0.836086
1.91279 3.26172 11.10709 -1.306552 -0.600664 -2.458014
4.50266 5.03965 0.97900 1.755322 1.789035 4.485450
2.26903 5.39855 6.02055 -0.918763 0.143085 0.560274
3.89159 7.54200 2.56242 0.402702 0.785618 -1.794277
1.45274 7.62307 4.10326 0.147637 0.173111 1.168346
4.72074 5.39244 7.61289 1.749091 -0.939581 0.905714
2.22862 5.68350 12.81610 1.383290 -0.685444 -0.939833
3.87358 7.79148 9.27102 1.078419 -0.925907 -0.625216
1.52975 7.91958 11.00658 -1.482882 1.502799 -2.187227
9.89268 0.44457 0.96026 -1.210076 1.011102 1.626902
7.56143 0.69971 6.23875 1.159722 -2.393096 -0.609949
9.07912 2.98001 2.78201 3.140875 -0.707484 -2.270480
6.76505 2.86506 4.43787 0.521457 -0.591671 0.514454
10.18481 0.61937 7.82927 -0.441145 2.776675 1.467054
7.64007 0.77956 12.82062 0.448278 0.174367 -2.126594
9.48479 3.22098 9.39877 -0.116083 0.589734 -1.990019
7.04331 3.12970 10.88608 -0.413149 0.247657 3.442736
9.60900 5.23496 0.99498 -0.546452 0.420582 -2.661971
7.35326 5.28940 5.90827 -1.863078 1.867068 0.547333
9.08031 7.61030 2.59063 -1.163247 2.692267 1.272468
6.57705 7.78716 4.35798 0.313919 1.599403 -2.216395
9.90669 5.64594 7.49558 -0.005966 -1.189918 1.899949
7.33751 5.60133 12.66320 1.482645 -1.329473 0.679199
9.11286 7.94654 9.28543 0.445429 1.311292 1.439529
6.63540 7.94341 10.88045 1.974603 0.053905 -0.371619
4.37438 4.26052 2.49066 -0.120874 1.873728 -1.683946
2.09159 1.86059 5.82989 0.800641 0.070337 0.090138
4.42066 1.92397 1.35956 0.901451 -1.085640 0.558747
1.80707 4.37242 4.92817 -0.147199 -1.499448 -2.009203
2.46082 2.43382 3.16397 1.535656 0.314772 -0.145954
0.59580 9.63259 0.35927 2.160320 0.577935 -2.223683
3.39784 4.72996 -0.02823 -3.418987 -0.414003 -2.229773
4.59830 4.51151 9.01755 0.147661 1.159011 -1.123784
2.50135 2.41825 12.34585 0.326227 -1.144046 0.755992
4.49633 1.99727 7.96521 -0.110258 1.586823 0.280984
2.16864 4.82038 11.43357 -0.336258 0.303894 -0.034419
2.69523 2.89524 9.65597 -0.634967 0.006577 1.505882
0.84585 9.61587 7.22758 2.220406 -0.366306 -1.615432
3.71800 4.85061 6.46400 0.656555 0.176628 0.134326
4.08048 9.15290 2.20711 -0.399113 -0.411363 0.115625
2.18042 6.86582 5.38520 0.827750 0.423993 0.417000
4.45302 6.69819 1.24766 -0.342057 -0.862468 0.758330
1.60032 9.24454 4.53078 0.006052 -1.282758 0.096228
2.26176 7.21598 2.73484 0.330223 0.365896 0.216614
0.75219 4.72560 0.42570 -0.303533 -0.406796 1.452233
3.49081 10.10592 13.13487 -1.824213 -0.296785 -1.616469
4.15334 9.38194 9.05222 -0.183223 -0.042814 -0.634463
2.06338 7.20654 12.30350 1.598963 -0.377291 2.325229
4.27613 6.94173 7.88114 0.212812 0.134104 0.481413
1.71375 9.59947 11.15683 -0.045322 -1.086433 0.408364
2.33327 7.43618 9.64442 -0.071036 0.515739 0.207354
1.20009 5.20343 7.23676 -1.427364 0.955837 0.742814
3.45562 9.53075 6.46813 -1.122673 0.017166 -0.708159
9.22898 4.63507 2.42116 -0.042518 -2.477561 0.364663
7.56995 2.24034 5.82230 -1.001305 1.321460 -1.572521
9.49715 1.99784 1.37687 0.131699 0.974502 1.157667
6.98833 4.49036 4.54473 -0.327558 -0.617253 0.516707
7.59411 2.53882 3.05249 -2.380144 -0.658211 0.584190
5.69905 9.53867 0.29509 1.753499 0.284278 -0.204479
8.93298 5.37449 13.15204 -1.240692 -0.098659 0.628926
9.56893 4.77568 8.87651 0.688753 -0.013542 -0.587586
7.62298 2.35580 12.32995 -0.103678 -0.325963 -0.732278
10.14105 2.27611 8.21003 -0.267964 -1.336938 -0.427483
7.10731 4.72960 11.30573 -0.242100 -0.521247 0.142152
7.87357 2.92812 9.56775 1.102472 -0.564583 -1.407134
6.07097 9.99662 7.19598 -3.009101 -0.245510 1.190547
8.86054 5.11404 6.35553 1.542223 -0.407820 0.154897
9.40631 9.19069 2.05281 -0.657879 -1.758054 2.646474
7.19696 6.86541 5.47620 0.334888 -0.885331 1.863144
9.54324 6.81888 1.27674 0.102058 -0.243564 -0.575793
6.85866 9.41376 4.66659 -0.422691 -0.099301 0.860728
7.46632 7.48011 3.00023 0.600356 0.074651 -0.882990
5.94866 4.63309 0.47462 1.969855 0.122576 -1.510177
8.36360 9.46704 -0.28346 -1.934110 0.271582 -1.256985
9.51460 9.53696 9.02875 -0.644360 -0.927758 0.758606
7.28161 7.11989 12.19449 -0.678933 1.722118 -0.653836
9.41009 7.11535 7.99151 1.687320 -1.165714 -2.969070
6.68103 9.54981 11.23604 1.025164 0.062579 1.160261
7.54916 7.65646 9.48528 -2.030242 0.541289 1.748587
6.29169 4.99655 7.15185 -0.692653 0.766435 -0.532673
8.56180 9.86261 6.61160 -0.930718 0.371838 -1.220297
5.01619 2.31738 4.35058 0.029411 0.477308 0.189117
5.46287 2.34225 10.66614 -1.255655 0.222424 -1.422441
4.79922 7.39261 4.10098 1.977374 0.365084 -1.813789
4.99722 7.35054 10.61622 -1.423055 -2.140166 0.200688
10.07427 2.77064 4.30829 1.252828 0.411217 -2.082943
10.34313 2.87086 10.89876 3.654094 -0.220817 0.650220
10.03414 7.18367 4.16302 0.261377 -0.394582 -1.904105
10.07554 7.56839 10.76752 0.018617 2.660219 1.061493
9.93262 1.76643 4.57482 -0.548955 -1.741445 0.738435
4.44635 2.92400 5.10336 0.352725 -0.442653 -0.220468
0.35589 1.60459 10.88156 -0.772515 0.560704 0.737376
4.90722 2.31920 11.56583 -0.804089 0.536994 1.430841
10.11716 6.00384 4.13474 -0.403230 2.264782 0.766798
4.27025 8.03617 4.69407 -1.473487 1.920832 2.081923
10.09770 6.60336 11.16786 -0.373609 -1.951759 0.348698
4.41233 7.67662 11.47106 -0.121912 0.157625 0.796322
4.79206 1.25985 4.48723 0.361642 -0.327346 0.416542
9.54041 3.43646 4.95589 0.067882 0.415709 1.001006
5.79983 1.29939 10.67590 -0.218922 -0.259443 -0.854315
10.14815 3.18959 11.93140 -0.863473 -0.396256 -0.149508
4.63646 6.45248 4.47360 -0.335933 -2.735197 1.146577
9.72599 7.81078 5.04911 -0.276654 -1.198218 -0.472418
4.98824 6.21044 10.67643 0.111044 1.062370 -0.023052
9.64104 8.21318 11.62259 0.274168 -0.705762 -0.961473
-----------------------------------------------------------------------------------
total drift: -0.075128 -0.009533 0.005855
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.7115119403 eV
energy without entropy= -811.7423580412 energy(sigma->0) = -811.72179397
d Force = 0.1044018E+01[-0.129E+02, 0.149E+02] d Energy = 0.8406082E+00 0.203E+00
d Force = 0.2198418E+01[-0.332E+01, 0.772E+01] d Ewald = 0.1458111E+02-0.124E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 480240 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 696 -------------------------------------------
RANDOM_SEED = 599167370 480930 0
--------------------------------------- Ionic step 697 -------------------------------------------
RANDOM_SEED = 599167370 481620 0
--------------------------------------- Ionic step 698 -------------------------------------------
RANDOM_SEED = 599167370 482310 0
--------------------------------------- Ionic step 699 -------------------------------------------
RANDOM_SEED = 599167370 483000 0
--------------------------------------- Ionic step 700 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: -2.74318 2.14449 -2.04899 4.92146 -8.47108 20.17928
in kB -3.29603 2.57668 -2.46193 5.91330 -10.17830 24.24612
external pressure = -1.06 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 7.58 kB
total pressure = 6.52 kB
Total+kin. 3.838 9.297 6.414 6.179 -9.850 22.876
volume of cell : 1333.44
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
4.66165 0.31480 1.03648 -0.896597 0.037319 0.544698
2.47057 0.31539 6.16911 -2.787206 0.166681 -0.213364
4.06976 2.72565 2.77463 -1.271680 -0.704401 0.534594
1.59255 2.77446 4.55262 1.325416 -0.257757 -0.871596
4.41961 10.05233 7.66332 2.796513 3.406556 -3.921691
2.45136 0.85171 12.76048 1.727724 -2.273900 -2.035594
4.26001 2.96354 9.25264 0.333205 0.745857 0.647650
1.93446 3.23308 11.13378 -0.442826 0.541249 -1.807256
4.52690 5.02949 1.00438 -0.116384 2.117022 -1.328508
2.27048 5.39834 5.99264 -1.096530 0.582696 1.983735
3.84968 7.57469 2.50907 1.315307 -2.037632 0.290062
1.49821 7.61505 4.15742 -1.451868 0.422372 3.431290
4.69639 5.36249 7.66015 3.563650 1.909316 1.199721
2.25464 5.68878 12.82830 -1.477693 0.711995 -0.298215
3.84131 7.83210 9.33032 1.486477 -2.012671 -1.608009
1.49000 7.94291 10.98902 -0.850557 0.480152 0.952215
9.89662 0.44776 1.00955 0.174783 1.389602 0.696431
7.56462 0.68837 6.14204 -0.848659 0.755200 3.925757
9.12649 2.98044 2.76216 -0.554475 -1.345036 1.220746
6.71218 2.84411 4.44833 1.415729 0.129222 -1.949029
10.15593 0.64490 7.80876 1.155830 0.221729 0.052937
7.69436 0.81322 12.76980 -2.056594 0.833134 0.670193
9.50585 3.23680 9.43261 0.509594 -0.903276 -2.475844
6.95869 3.20555 10.89907 0.537384 -0.383415 1.504671
9.60382 5.22545 0.94712 0.487065 1.465110 0.967149
7.34315 5.26175 5.92848 -3.016163 3.117377 -1.164095
9.10508 7.67284 2.58796 -1.497298 -3.351415 0.213855
6.54907 7.84352 4.32069 1.666724 -0.371016 0.279727
9.93661 5.57116 7.51544 -2.514730 0.741139 0.081400
7.37348 5.63868 12.64006 -0.779192 -0.723809 -0.047427
9.08586 7.94904 9.28358 0.188508 -1.336669 -0.836321
6.61938 7.99377 10.88752 -0.659547 -1.254767 -0.236480
4.32749 4.29405 2.37286 -0.402392 -1.105857 1.967347
2.26660 1.88439 5.73532 0.450113 -0.746221 0.969167
4.42897 1.90082 1.40746 0.207116 -0.536683 0.119390
1.87439 4.30179 4.95065 -0.198226 0.542957 -1.403331
2.46597 2.47043 3.17159 0.119987 0.304556 -0.248282
1.07389 0.04459 0.47832 -1.789828 0.170960 1.892467
3.34458 4.76529 -0.06201 1.880509 -0.733949 0.809602
4.66895 4.61221 9.09296 -0.996513 -2.103206 -0.234304
2.51194 2.37586 12.36262 0.934659 1.342800 -0.026007
4.49625 2.03129 7.94828 -0.038523 -0.522161 -0.524233
2.15779 4.82117 11.47898 -0.922885 -1.243409 -1.082483
2.62890 2.97044 9.61294 0.511765 -0.074955 1.559814
0.90221 9.60434 7.19604 0.391478 0.677267 -1.186784
3.73179 4.94856 6.50543 -0.750036 -1.118320 -1.219853
4.03029 9.12031 2.24517 -0.203790 2.302069 -1.678888
2.28302 6.92302 5.46869 -0.080282 -0.383756 -0.338320
4.43723 6.65755 1.20545 -0.719762 0.975966 1.901566
1.61585 9.21509 4.53917 0.234995 -0.141906 0.302106
2.24035 7.28165 2.81797 1.309906 -0.684890 -2.157467
0.81317 4.74242 0.54596 0.152895 -0.911085 0.025094
3.46939 10.08792 13.06039 0.105249 -0.070484 0.596748
4.14478 9.41529 9.03424 -0.814228 -1.504840 2.071096
2.07162 7.22798 12.34652 0.596125 0.104644 0.626579
4.27431 6.94559 7.93216 0.120664 0.517692 0.882884
1.68023 9.58012 11.17560 0.026998 0.043306 1.023541
2.31832 7.47077 9.69119 -0.151598 0.211893 -0.901023
1.17269 5.24442 7.26534 1.607065 0.111260 -1.208671
3.48295 9.53260 6.42320 0.450825 -0.106611 0.182706
9.20648 4.57742 2.43864 0.534847 0.140698 -1.977414
7.52390 2.27826 5.77171 -0.665059 -0.593517 -0.079187
9.48845 2.03321 1.47340 1.338385 -1.735583 -0.975675
6.93835 4.46598 4.53376 -0.082206 0.194813 1.082434
7.59003 2.43301 3.05943 -0.623110 0.475793 0.985683
5.61182 9.54764 0.26190 3.530691 0.948602 -1.105151
8.54494 4.91069 -0.20587 -0.486690 -1.082331 -0.432553
9.48947 4.71493 8.78446 0.962940 -0.301578 0.900354
7.65797 2.42346 12.30011 -0.498151 -0.790615 -0.604853
10.12285 2.24205 8.13654 -0.715966 0.746526 1.302821
7.06026 4.80380 11.25233 0.081720 -0.448359 0.739715
7.91934 2.97248 9.61490 -0.282403 -0.934425 0.040404
6.07761 9.97978 7.22532 -2.076055 0.196676 -0.406564
8.83409 5.11317 6.33252 3.284221 -0.689517 0.692932
9.40317 9.09169 2.04300 0.386515 3.483782 0.263256
7.20696 6.89406 5.46779 -0.269803 -1.321592 1.220391
9.64206 6.85516 1.14585 -1.429353 0.137382 2.346230
6.92337 9.40757 4.71674 -1.542591 -1.354048 -2.440789
7.49689 7.54081 3.07279 1.699403 -0.125729 -2.961143
5.95531 4.63857 0.40292 1.379785 0.195857 -1.064218
8.41183 9.53301 -0.31768 -1.928718 0.334158 -0.751646
9.58202 9.50003 9.03059 -1.066358 -0.132101 -0.223951
7.28134 7.15024 12.13406 -0.165340 1.090583 0.391472
9.48379 7.07447 7.93109 0.199893 0.835481 0.086087
6.69833 9.55661 11.30727 1.005129 0.511754 -0.384793
7.46554 7.62544 9.51130 0.484176 1.170266 0.384971
6.29710 5.01066 7.16666 -1.345732 0.429752 -0.043929
8.49642 9.90808 6.56482 2.027776 0.104522 0.608956
4.97491 2.30958 4.32462 1.081448 0.948959 -0.436515
5.40453 2.30991 10.56714 -1.192630 3.286045 0.341090
4.84515 7.38554 4.08748 0.112283 -0.183760 -2.689025
4.90852 7.32921 10.66550 0.099387 -0.027542 2.511802
10.10657 2.77737 4.34388 -1.580571 0.459918 0.223407
0.17748 2.69749 11.08454 -0.902789 -1.358283 0.279656
10.01768 7.26326 4.14361 0.043727 -0.505735 0.451071
10.06955 7.49346 10.74748 -1.158747 1.258419 2.142627
10.01914 1.71183 4.62391 -0.571152 0.217179 0.321832
4.52778 2.94230 5.08699 -0.477684 0.189135 0.547842
10.30050 1.74254 10.86411 0.888728 1.191951 0.069909
4.72604 2.47046 11.41869 0.414761 -0.651075 0.649530
9.89039 6.22360 4.57506 0.317783 0.470399 -1.212933
4.43469 7.91058 4.86520 -1.800027 1.728944 2.025743
10.10117 6.43628 11.10472 -0.328202 0.617030 -0.423192
4.26487 7.49185 11.61860 1.230848 0.053403 -1.011329
4.99199 1.29569 4.68264 -0.468301 -0.897929 -0.138310
9.60220 3.52864 5.14454 1.170231 -1.929640 -1.563432
5.89833 1.38765 10.50940 -0.181716 -2.030325 -0.187721
9.92992 3.09471 11.89882 0.205985 0.446357 -0.671064
4.81616 6.40491 4.45182 -0.015171 -2.049316 0.417249
9.52294 7.77509 5.00595 0.329974 0.493991 -0.630951
5.10733 6.24220 10.67903 -0.342858 0.101450 -0.322774
9.54482 8.15050 11.61339 0.988549 -1.451830 -1.412215
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = -811.14358491 eV
ML energy without entropy= -811.14358491 ML energy(sigma->0) = -811.14358491
RANDOM_SEED = 599167370 483690 0
mean value of Nose-termostat : 1.000 mean value of : 539.481
mean temperature /<1/S> : 539.481
--------------------------------------- Ionic step 701 -------------------------------------------
RANDOM_SEED = 599167370 484380 0
--------------------------------------- Ionic step 702 -------------------------------------------
RANDOM_SEED = 599167370 485070 0
--------------------------------------- Ionic step 703 -------------------------------------------
RANDOM_SEED = 599167370 485760 0
--------------------------------------- Ionic step 704 -------------------------------------------
RANDOM_SEED = 599167370 486450 0
--------------------------------------- Ionic step 705 -------------------------------------------
--------------------------------------------
Iteration 705( 1) number of electron 511.9999500 magnetization
--------------------------------------------
Iteration 705( 2) number of electron 511.9999500 magnetization
--------------------------------------------
Iteration 705( 3) number of electron 511.9999500 magnetization
--------------------------------------------
Iteration 705( 4) number of electron 512.0000160 magnetization
--------------------------------------------
Iteration 705( 5) number of electron 512.0000159 magnetization
--------------------------------------------
Iteration 705( 6) number of electron 512.0000159 magnetization
--------------------------------------------
Iteration 705( 7) number of electron 512.0000159 magnetization
--------------------------------------------
Iteration 705( 8) number of electron 512.0000159 magnetization
--------------------------------------------
Iteration 705( 9) number of electron 512.0000159 magnetization
--------------------------------------------
Iteration 705( 10) number of electron 512.0000159 magnetization
--------------------------------------------
Iteration 705( 11) number of electron 512.0000159 magnetization
--------------------------------------------
Iteration 705( 12) number of electron 512.0000159 magnetization
--------------------------------------------
Iteration 705( 13) number of electron 512.0000159 magnetization
--------------------------------------------
Iteration 705( 14) number of electron 512.0000159 magnetization
--------------------------------------------
Iteration 705( 15) number of electron 512.0000159 magnetization
--------------------------------------------
Iteration 705( 16) number of electron 512.0000159 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -7.7764530 15.6274785 -0.2442597 0.0687858 -2.6038509 17.0577176
in kB -9.3460870 18.7817986 -0.2935622 0.0826698 -3.1294238 20.5007236
external PRESSURE = 3.0473832 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.16 kB
total pressure = 9.21 kB
Total+kin. -3.726 25.205 6.149 0.059 -4.020 20.285
energy-cutoff : 400.00
volume of cell : 1333.10
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61540 0.29134 1.06926 3.079463 0.799202 -2.249066
2.47860 0.36841 6.10533 -1.399450 -1.739954 2.342862
4.00719 2.69298 2.79557 0.727244 0.622468 -0.935032
1.62792 2.76221 4.49461 -0.328145 1.405954 1.698804
4.94289 0.43989 7.80721 -1.091809 0.824177 0.441528
2.51189 0.79945 12.78174 -0.642696 1.581160 -1.404691
4.20050 2.97000 9.24254 -0.066527 0.356430 0.725207
1.93727 3.23470 11.12176 -0.885837 -0.475149 -0.008912
4.51968 5.11837 0.97386 1.341503 -1.924737 0.274851
2.22157 5.39633 6.04495 -0.229250 -0.554338 -0.377551
3.83240 7.49023 2.48624 0.375728 3.613438 2.759964
1.53559 7.64625 4.24780 -1.846988 -1.933176 -0.446166
4.70832 5.33202 7.71815 1.493159 2.535280 -0.790694
2.27118 5.70614 12.86313 -2.151380 -0.479774 -1.668168
3.89803 7.82340 9.35329 -0.278074 0.005170 -0.115221
1.41256 7.97457 10.97799 1.046343 -0.262469 0.877807
9.90593 0.44483 1.05007 -0.472151 1.178268 -0.512023
7.55024 0.70567 6.11748 -0.254403 0.158769 2.436681
9.18130 2.99295 2.72247 -2.165754 -2.731935 2.443110
6.72026 2.90018 4.38783 1.083275 -1.953788 -1.349391
10.14196 0.68377 7.83266 2.093447 -2.673700 -1.124807
7.70818 0.87440 12.77793 -2.164541 0.636028 0.784022
9.55017 3.27056 9.43101 -1.499644 -4.867170 -0.454366
6.93788 3.25028 10.96295 0.307202 -3.715845 -1.671598
9.59997 5.26968 0.91529 1.598396 0.288428 1.507401
7.24925 5.33263 5.92561 1.963055 -0.425426 0.111145
9.06911 7.62218 2.59704 1.675411 1.350768 -3.385684
6.54536 7.90592 4.31603 0.423011 -3.934617 -0.587581
9.88115 5.51969 7.51955 0.058849 1.783628 -1.393640
7.37403 5.66369 12.61504 0.259912 2.435988 -1.007183
9.02606 7.89332 9.29773 1.023906 0.098151 -2.435636
6.57886 8.04492 10.83426 -0.592932 0.000900 3.922962
4.29548 4.27575 2.35302 0.059688 -0.020633 0.181013
2.43190 1.86292 5.59945 -0.121523 1.250557 0.847872
4.47681 1.87522 1.42720 -0.716664 0.121173 0.597999
1.87710 4.35237 4.87634 -0.138808 -0.281816 -0.620630
2.41725 2.51119 3.14953 0.947065 -0.415888 -2.337486
1.06492 0.11712 0.50805 0.532578 -0.138442 0.472541
3.37319 4.75519 -0.05807 0.788508 -0.299105 -0.132766
4.69623 4.57499 9.13441 -0.960021 -0.862883 -0.647339
2.53648 2.43198 12.37919 1.194195 -1.978673 0.568200
4.47903 2.02779 7.92545 -0.175681 0.618863 0.079726
2.12160 4.75273 11.48729 -0.251701 3.153979 1.287104
2.57722 3.09531 9.62676 1.123608 -0.947203 -0.489368
0.90492 9.54878 7.10727 -0.519098 2.124068 -0.412285
3.71059 5.01585 6.50267 0.748234 -1.236588 0.523355
3.95273 9.14456 2.19162 -0.236315 -1.550543 0.768461
2.28353 6.91082 5.54390 -0.457188 0.949763 -1.276872
4.36018 6.68386 1.27522 1.254168 -0.692251 -1.848573
1.56237 9.21133 4.57693 0.466373 0.209832 -0.713969
2.26865 7.31326 2.77084 -1.571784 -0.491923 1.275455
0.87607 4.72944 0.65361 -0.158340 -0.316429 -0.684258
3.52414 10.05311 13.01074 0.198945 -0.303422 0.604514
4.09906 9.45107 9.08283 0.358710 -0.563002 -1.603947
2.09076 7.26864 12.38329 -0.183838 -0.137456 -0.278028
4.26099 6.96984 7.97303 1.065980 -1.005180 0.653578
1.61275 9.62876 11.21031 -0.207745 -1.115315 0.280345
2.32192 7.52019 9.69870 -0.198208 0.282928 -0.085649
1.14848 5.26588 7.22093 -0.184196 -0.690559 0.894113
3.51731 9.55701 6.38422 -0.175933 0.025368 -0.209741
9.17478 4.57029 2.38220 0.533092 0.354970 -1.471318
7.50726 2.29752 5.72176 -0.700403 -1.249207 0.623186
9.60131 2.03057 1.47656 0.564036 -0.488551 -0.394675
6.87307 4.48294 4.54988 0.061799 1.485099 0.926044
7.57228 2.34474 3.09242 1.683487 1.709315 -0.596350
5.67745 9.64694 0.20397 -0.467044 0.943737 1.548341
8.53368 4.92357 -0.18449 -1.019709 -1.107807 -1.458457
9.45423 4.65965 8.76035 0.955523 1.741094 0.764491
7.63563 2.43156 12.25561 -0.275196 0.219011 -0.095620
10.05230 2.21188 8.15787 -0.066900 2.592984 1.372370
7.04511 4.79631 11.29121 0.150579 0.970435 -0.025178
7.91893 2.97961 9.64213 0.244707 -0.238459 0.761656
6.04550 9.97076 7.24817 0.809383 0.297405 -1.935465
8.92277 5.11853 6.29297 -2.425020 -0.766218 -1.091030
9.41656 9.17070 2.10898 -0.405390 -0.079874 0.862913
7.20084 6.87182 5.53926 -1.331705 2.391140 -1.083789
9.63472 6.85539 1.15341 -1.561763 1.122117 2.088629
6.92163 9.38594 4.62388 -0.490184 2.830221 1.126745
7.57232 7.61570 3.05709 -3.052524 -0.825974 -0.625682
5.94266 4.67082 0.26179 -1.535812 0.438418 1.981641
8.74701 10.18308 13.03554 -0.092813 0.193873 0.603029
9.56380 9.44975 8.99261 -1.316541 -0.460362 -0.140464
7.25207 7.26171 12.15617 0.396956 -1.533614 0.590784
9.56506 7.04835 7.89531 -1.171528 1.898253 2.236496
6.72143 9.57146 11.40810 0.252466 -1.083393 -2.995260
7.39651 7.61320 9.55596 1.988260 0.489282 -2.339141
6.26238 4.95139 7.16398 -0.948528 0.712263 0.134056
8.51315 9.97206 6.53526 0.605099 -0.057606 0.024255
5.02744 2.28439 4.27578 -0.336052 0.778475 -0.092627
5.30162 2.30839 10.51287 0.872370 4.044539 1.259219
4.75652 7.34988 4.07054 3.022776 0.361244 -2.045798
4.92410 7.31083 10.78866 -1.449286 0.826562 0.063250
10.12182 2.70704 4.36156 -0.856545 2.255752 1.175980
0.20572 2.68796 11.11595 -0.823300 -1.049349 0.056558
9.96484 7.32398 4.04508 3.110515 -1.509022 1.717154
9.99941 7.47435 10.75409 -0.262997 0.224742 1.581477
9.99058 1.72927 4.76776 -0.437761 -1.270124 -0.111216
4.63076 2.80734 5.13881 -0.743199 0.463463 0.424183
0.30839 1.56033 11.35275 -0.552191 1.328365 -0.915802
4.84464 2.34657 11.47658 -0.714835 -0.667385 0.978806
9.84544 6.22036 4.29475 0.206493 1.145637 0.022965
4.21537 7.76163 4.84955 -1.183667 0.658858 1.905524
10.00955 6.36235 10.77057 0.292007 0.402144 0.461534
4.33243 7.49189 11.77775 1.083555 -0.577480 -1.638153
4.86793 1.25803 4.55145 0.251838 -0.894555 -0.097377
9.74443 3.40308 5.34234 0.751103 -1.401505 -2.851499
5.56907 1.38254 10.17178 0.935876 -2.615620 -0.019402
9.79165 3.25716 11.75034 0.705315 0.205907 0.095780
5.06270 6.35086 4.26257 -0.544347 -1.662041 0.441534
9.48101 7.93765 4.81431 0.009562 -0.165510 0.269762
5.01854 6.27837 10.40668 0.149411 -0.274077 1.112351
9.58009 7.90127 11.74506 0.120249 -0.801470 -1.310063
-----------------------------------------------------------------------------------
total drift: -0.047451 -0.002555 -0.021357
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -809.9713990063 eV
energy without entropy= -810.0447553760 energy(sigma->0) = -809.99585113
d Force =-0.1604529E+01[-0.174E+02, 0.142E+02] d Energy =-0.1740113E+01 0.136E+00
d Force =-0.3722697E+02[-0.539E+02,-0.206E+02] d Ewald =-0.3048470E+02-0.674E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 487140 0
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 706 -------------------------------------------
RANDOM_SEED = 599167370 487830 0
--------------------------------------- Ionic step 707 -------------------------------------------
RANDOM_SEED = 599167370 488520 0
--------------------------------------- Ionic step 708 -------------------------------------------
RANDOM_SEED = 599167370 489210 0
--------------------------------------- Ionic step 709 -------------------------------------------
RANDOM_SEED = 599167370 489900 0
--------------------------------------- Ionic step 710 -------------------------------------------
RANDOM_SEED = 599167370 490590 0
--------------------------------------- Ionic step 711 -------------------------------------------
RANDOM_SEED = 599167370 491280 0
--------------------------------------- Ionic step 712 -------------------------------------------
RANDOM_SEED = 599167370 491970 0
--------------------------------------- Ionic step 713 -------------------------------------------
RANDOM_SEED = 599167370 492660 0
--------------------------------------- Ionic step 714 -------------------------------------------
RANDOM_SEED = 599167370 493350 0
--------------------------------------- Ionic step 715 -------------------------------------------
--------------------------------------------
Iteration 715( 1) number of electron 512.0000159 magnetization
--------------------------------------------
Iteration 715( 2) number of electron 512.0000159 magnetization
--------------------------------------------
Iteration 715( 3) number of electron 512.0000159 magnetization
--------------------------------------------
Iteration 715( 4) number of electron 511.9999789 magnetization
--------------------------------------------
Iteration 715( 5) number of electron 511.9999790 magnetization
--------------------------------------------
Iteration 715( 6) number of electron 511.9999792 magnetization
--------------------------------------------
Iteration 715( 7) number of electron 511.9999791 magnetization
--------------------------------------------
Iteration 715( 8) number of electron 511.9999792 magnetization
--------------------------------------------
Iteration 715( 9) number of electron 511.9999792 magnetization
--------------------------------------------
Iteration 715( 10) number of electron 511.9999792 magnetization
--------------------------------------------
Iteration 715( 11) number of electron 511.9999792 magnetization
--------------------------------------------
Iteration 715( 12) number of electron 511.9999792 magnetization
--------------------------------------------
Iteration 715( 13) number of electron 511.9999792 magnetization
--------------------------------------------
Iteration 715( 14) number of electron 511.9999792 magnetization
--------------------------------------------
Iteration 715( 15) number of electron 511.9999792 magnetization
--------------------------------------------
Iteration 715( 16) number of electron 511.9999792 magnetization
--------------------------------------------
Iteration 715( 17) number of electron 511.9999792 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -0.3613438 -9.8748017 5.5429653 0.4490914 -1.7671689 5.5180219
in kB -0.4341860 -11.8654333 6.6603550 0.5396224 -2.1234071 6.6303833
external PRESSURE = -1.8797547 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.76 kB
total pressure = 4.88 kB
Total+kin. 6.272 -5.109 13.473 0.129 -1.452 6.559
energy-cutoff : 400.00
volume of cell : 1333.38
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70809 0.37851 1.02798 -2.352293 -1.146819 0.112812
2.41245 0.33277 6.16421 1.002425 0.921944 -2.438730
4.01891 2.74371 2.76233 -1.097193 1.338142 -0.673232
1.66966 2.79573 4.46812 0.936393 -0.077926 0.371288
4.95922 0.53299 7.79273 -1.037247 1.133329 -1.386087
2.52848 0.86152 12.81221 0.797464 -0.904863 -0.068119
4.10984 3.09919 9.28801 1.623107 -2.309400 0.446874
1.93004 3.32846 11.15912 -0.471758 -0.525967 0.858086
4.54734 5.13640 0.98238 0.132880 1.040845 0.385507
2.18251 5.32113 5.98657 1.017189 1.368133 2.384810
3.80114 7.60340 2.60933 0.401261 -2.269452 -0.513226
1.50063 7.60893 4.28304 -1.151490 0.848219 -0.607739
4.73706 5.39455 7.72965 1.451217 -0.112313 -0.368654
2.25793 5.77579 12.86421 -0.401081 0.582807 1.077674
3.93456 7.80024 9.36207 -1.191703 1.365703 -0.588609
1.40788 8.02442 11.03040 0.032531 -1.507421 0.504390
9.86409 0.49920 1.02767 2.410340 1.459642 0.565241
7.54083 0.75175 6.17359 0.968763 -0.634564 -1.003314
9.28979 2.96193 2.81309 -0.708374 -0.114364 -2.063712
6.77546 2.89167 4.22597 0.645085 0.712662 1.735156
10.15353 0.61132 7.78782 0.616053 2.808080 1.339679
7.59946 1.01252 12.74897 0.368657 -3.031605 0.110357
9.52515 3.15499 9.41701 1.090251 2.474271 -0.482342
6.92317 3.19635 10.91491 0.242472 1.721869 1.317939
9.65687 5.29240 0.95050 -1.365973 0.220283 -0.183534
7.25092 5.41408 5.93302 -2.057837 -0.744820 -0.982661
9.10505 7.74644 2.60185 -0.226543 -0.720845 -0.446533
6.56402 7.79319 4.28392 1.552733 2.860084 -0.871158
9.81439 5.55423 7.42465 -1.154477 -1.298103 2.450953
7.36486 5.78382 12.55756 0.214687 -1.516849 2.056594
8.97985 7.81329 9.16777 -0.470938 2.435652 2.573641
6.50417 8.05271 10.90011 2.106385 0.019259 -0.856265
4.43769 4.26820 2.30811 -0.754479 -0.522952 1.725744
2.54107 1.89038 5.56013 -1.182847 0.000156 1.010397
4.34908 1.91717 1.45113 0.753688 -2.167329 -2.048345
1.90735 4.43101 4.74147 -0.458386 -2.117786 -1.371818
2.39473 2.53833 3.03390 0.629052 0.287268 -0.176447
1.20931 0.12222 0.62592 -3.090490 -0.088677 1.822120
3.36752 4.85291 -0.02621 0.239613 -0.617609 -0.668969
4.65814 4.61512 9.14461 -0.554962 -0.231440 -0.524398
2.64830 2.41551 12.37585 0.146574 0.763862 -1.254840
4.39528 2.10675 7.96185 0.325861 -0.019274 0.601014
2.07899 4.88456 11.56912 -0.411624 -0.920032 -1.673584
2.48746 3.13289 9.61825 1.385300 -0.276875 0.395500
0.79087 9.58297 6.97387 0.524335 0.697183 1.239451
3.67555 5.01519 6.59165 -0.723521 -0.841644 -0.431875
3.78544 9.05894 2.04036 1.312585 3.141031 -0.259239
2.22935 6.85949 5.50709 0.565206 0.309361 0.570883
4.38646 6.71988 1.30538 -0.039181 0.626395 1.520483
1.44387 9.22871 4.55341 1.059276 -0.278517 0.666355
2.16514 7.32883 2.83362 1.429832 -0.569440 0.062161
0.94824 4.74232 0.69741 -1.173195 0.343028 -0.294114
3.54563 9.95964 13.02756 0.842394 1.444736 0.005211
4.13597 9.39917 8.90657 0.287365 -0.971610 0.803146
2.07873 7.31103 12.39054 -0.121644 -0.024047 0.036070
4.39232 6.89483 8.14452 0.321199 0.514826 -1.592727
1.51104 9.56897 11.39361 0.011703 1.548589 -0.655790
2.35457 7.67725 9.72423 -0.897700 0.013524 0.004459
1.06134 5.20167 7.16800 1.595755 -0.631129 -1.144912
3.52261 9.63414 6.31234 -0.280835 0.030883 0.780730
9.23152 4.52180 2.36288 0.855329 0.938453 -1.074831
7.42469 2.28801 5.69744 -0.466344 0.362674 -0.810228
9.78674 2.08938 1.53892 0.231564 -1.118212 -0.795400
6.84774 4.53306 4.58158 0.036017 -0.093545 0.185058
7.75697 2.47671 3.00488 -1.453697 -0.010708 0.380852
6.23855 0.18186 0.59219 0.694274 0.153525 -0.464292
8.87394 5.42139 13.15095 0.590339 0.557429 0.541880
9.52162 4.71851 8.80617 0.534417 -0.249392 -0.134596
7.62923 2.46902 12.21991 -0.860180 2.048428 -0.523816
10.11476 2.30920 8.19668 0.656371 -3.372986 -1.523684
7.06538 4.81745 11.27789 -0.228889 0.354436 -0.198377
7.99255 2.94616 9.74528 -2.025389 -1.142959 -0.669056
6.07489 10.05800 7.14922 -1.760284 0.059276 1.199149
8.73739 5.03153 6.31952 1.826654 0.223114 0.285472
9.27942 9.30974 2.21440 0.341228 0.933390 -1.325665
7.17943 7.00420 5.54891 0.408764 -0.832446 1.090561
9.47999 6.91828 1.22757 -0.058886 -0.753572 0.173485
6.79408 9.50169 4.63349 -0.803419 -2.142715 -0.206792
7.52597 7.65343 2.95698 -1.360779 -0.784083 0.374917
5.93877 4.74584 0.33370 2.043806 0.581067 -1.502155
9.16056 0.80602 13.19005 0.388948 -0.902119 1.112745
9.37450 9.49080 8.92412 -0.535643 -1.732546 0.431880
7.23657 7.39294 12.27579 -0.312689 -0.764257 -1.068672
9.64457 7.07859 7.93612 -0.487017 0.143901 -1.722668
6.78963 9.63180 11.24492 -0.237235 0.751441 0.539934
7.27261 7.62403 9.40427 1.946343 0.742859 1.149610
6.25627 5.00357 7.19089 -0.430163 1.132976 -0.483403
8.57936 10.04328 6.48450 -1.823978 -0.054379 -1.581029
5.05159 2.32976 4.13035 1.075352 1.593711 0.315927
5.28802 2.46143 10.67590 -1.224163 0.428170 -0.918582
4.85456 7.26129 4.17278 -1.360843 -1.029940 -1.363927
4.85642 7.30121 10.75373 2.000203 1.376529 2.055700
10.17185 2.67646 4.29905 -0.227251 -0.864572 3.486039
0.23215 2.78043 11.11174 -2.525584 -1.854064 2.034636
-0.19371 7.00567 4.23142 -1.080923 -0.973377 2.009466
10.00753 7.45628 10.75701 1.269318 -0.784404 -3.715700
10.11387 1.54041 4.43656 -0.049544 1.069710 -0.089687
4.67257 2.91415 4.95727 -0.416440 0.169731 0.797223
10.47925 1.85872 11.16107 0.191649 1.704915 -0.493713
4.57107 2.30835 11.49838 0.845262 0.219479 0.518138
-0.13965 5.88700 4.55755 -0.505868 1.621899 -1.106920
4.42431 7.72902 5.05637 -0.422557 0.098747 0.288673
0.11501 6.15380 10.74104 -0.943810 0.730218 0.670947
4.50237 7.96018 11.59691 -0.424221 -1.475790 0.379175
5.04405 1.33081 4.41343 -0.275188 -2.175278 0.528858
9.62793 3.15147 5.25731 1.143278 -0.898883 -1.985141
5.75776 1.49868 10.47673 -0.615538 -0.878898 -0.417844
9.79196 3.37290 11.83056 1.526951 -0.221154 -1.464399
4.78908 6.12151 4.31073 0.238966 1.335588 -0.149808
9.54061 7.75969 4.95165 0.617861 -0.529350 -0.933581
5.28282 6.26610 10.86814 -1.360413 0.445857 0.254586
9.33214 7.62251 11.52982 -0.750082 0.011272 2.008998
-----------------------------------------------------------------------------------
total drift: 0.099738 -0.012740 -0.006300
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.1248099026 eV
energy without entropy= -811.2152473447 energy(sigma->0) = -811.15495572
d Force = 0.1221558E+01[-0.154E+02, 0.178E+02] d Energy = 0.1153411E+01 0.681E-01
d Force = 0.2530903E+02[ 0.811E+01, 0.425E+02] d Ewald = 0.2432735E+02 0.982E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 494040 0
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 716 -------------------------------------------
RANDOM_SEED = 599167370 494730 0
--------------------------------------- Ionic step 717 -------------------------------------------
RANDOM_SEED = 599167370 495420 0
--------------------------------------- Ionic step 718 -------------------------------------------
RANDOM_SEED = 599167370 496110 0
--------------------------------------- Ionic step 719 -------------------------------------------
RANDOM_SEED = 599167370 496800 0
--------------------------------------- Ionic step 720 -------------------------------------------
RANDOM_SEED = 599167370 497490 0
--------------------------------------- Ionic step 721 -------------------------------------------
RANDOM_SEED = 599167370 498180 0
--------------------------------------- Ionic step 722 -------------------------------------------
RANDOM_SEED = 599167370 498870 0
--------------------------------------- Ionic step 723 -------------------------------------------
RANDOM_SEED = 599167370 499560 0
--------------------------------------- Ionic step 724 -------------------------------------------
RANDOM_SEED = 599167370 500250 0
--------------------------------------- Ionic step 725 -------------------------------------------
RANDOM_SEED = 599167370 500940 0
--------------------------------------- Ionic step 726 -------------------------------------------
--------------------------------------------
Iteration 726( 1) number of electron 511.9999792 magnetization
--------------------------------------------
Iteration 726( 2) number of electron 511.9999792 magnetization
--------------------------------------------
Iteration 726( 3) number of electron 511.9999792 magnetization
--------------------------------------------
Iteration 726( 4) number of electron 512.0000198 magnetization
--------------------------------------------
Iteration 726( 5) number of electron 512.0000199 magnetization
--------------------------------------------
Iteration 726( 6) number of electron 512.0000200 magnetization
--------------------------------------------
Iteration 726( 7) number of electron 512.0000200 magnetization
--------------------------------------------
Iteration 726( 8) number of electron 512.0000200 magnetization
--------------------------------------------
Iteration 726( 9) number of electron 512.0000200 magnetization
--------------------------------------------
Iteration 726( 10) number of electron 512.0000200 magnetization
--------------------------------------------
Iteration 726( 11) number of electron 512.0000200 magnetization
--------------------------------------------
Iteration 726( 12) number of electron 512.0000200 magnetization
--------------------------------------------
Iteration 726( 13) number of electron 512.0000200 magnetization
--------------------------------------------
Iteration 726( 14) number of electron 512.0000200 magnetization
--------------------------------------------
Iteration 726( 15) number of electron 512.0000200 magnetization
--------------------------------------------
Iteration 726( 16) number of electron 512.0000200 magnetization
--------------------------------------------
Iteration 726( 17) number of electron 512.0000200 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -5.9435140 -8.9413354 -12.0837033 -7.1887906 -9.0234171 6.1192317
in kB -7.1415008 -10.7435692 -14.5193192 -8.6377779 -10.8421955 7.3526366
external PRESSURE = -10.8014631 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 5.92 kB
total pressure = -4.88 kB
Total+kin. -0.571 -3.988 -10.079 -8.919 -10.227 7.700
energy-cutoff : 400.00
volume of cell : 1333.41
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62195 0.32613 0.95868 1.009310 0.558258 1.619140
2.46542 0.38545 6.09627 -1.742685 -0.552954 0.906603
4.00752 2.74947 2.70606 1.575099 0.559225 -1.168553
1.70567 2.84222 4.49861 0.329661 -2.447743 -1.430232
4.88297 0.71511 7.77582 -1.394793 -0.433309 -0.011045
2.46097 0.88387 12.85016 0.457860 1.491440 -1.178826
4.09517 3.16453 9.39417 2.115380 -2.087627 -1.932938
1.91087 3.34165 11.20381 -1.724237 0.854938 -0.396396
4.58976 5.11999 0.97528 0.622034 1.238582 1.362685
2.29611 5.31859 5.92486 -1.361246 -0.095767 0.228144
3.74568 7.60239 2.59800 0.321083 0.855700 -0.142629
1.41232 7.53555 4.24169 1.380840 0.155125 1.140788
4.83239 5.39327 7.69060 -3.903480 1.160327 1.812435
2.20648 5.79196 12.89899 3.983920 0.889125 -0.900111
3.91294 7.88577 9.32794 0.071035 0.944256 0.859395
1.40645 8.02039 11.07398 0.886145 0.185912 -1.006978
9.88675 0.55559 0.94901 1.104459 1.528468 4.519061
7.49583 0.81844 6.15607 -0.697445 -2.330932 -0.096849
9.30215 2.97154 2.75160 -1.240406 0.559250 0.168853
6.74098 2.87418 4.27036 0.830175 0.946308 -0.462084
10.16846 0.66123 7.84115 -1.734943 -1.305850 -1.231097
7.54975 1.04399 12.68673 0.298835 -0.665681 1.168147
9.52407 3.22346 9.30452 -0.638458 -0.238542 0.668376
6.99443 3.31316 10.89292 -0.871068 -0.960586 -0.255094
9.57048 5.37879 0.95694 1.650315 0.980861 -1.482536
7.21560 5.37374 5.87534 1.203203 1.192171 0.498273
9.09548 7.82461 2.60662 -2.747263 -0.300504 1.458213
6.54980 7.83327 4.20819 -0.234595 0.335257 1.105587
9.77402 5.50693 7.37953 0.500488 2.723878 0.830515
7.40676 5.80521 12.60539 0.496860 -1.395024 0.190794
8.91113 7.92640 9.20288 1.206810 -1.484226 -0.249617
6.59470 8.05431 10.94764 -0.861889 0.652411 -1.352738
4.54329 4.31738 2.38417 -1.091818 -1.264436 -0.080352
2.49771 1.92036 5.61841 -0.668264 1.244262 -0.216408
4.24888 1.88750 1.30222 0.501386 0.131164 0.626234
1.97209 4.40924 4.59578 0.083869 1.237419 1.518150
2.43373 2.65165 3.00908 -0.558114 -0.649497 0.445605
1.22255 0.11539 0.77705 0.356307 -0.352370 -1.603265
3.51546 4.87572 -0.16655 -2.088104 -0.115974 -0.496152
4.63994 4.63554 9.12974 0.157091 1.256422 -1.180405
2.69651 2.50710 12.33875 -0.991117 -1.835151 0.988156
4.39394 2.22437 7.98952 -0.473754 1.611466 1.802194
2.09900 4.97164 11.53609 -0.893137 -1.882325 -1.329923
2.54522 3.07032 9.70705 -1.228058 0.115869 0.552889
0.85828 9.69963 7.05295 1.075964 0.237006 -0.267647
3.64704 4.87213 6.64711 1.570740 -0.146901 0.380376
3.66142 9.17533 2.07936 1.399273 0.215922 -1.083090
2.41934 6.81183 5.36211 -0.661717 0.484652 0.321878
4.35688 6.68968 1.42838 0.424406 -0.292999 -0.921140
1.52689 9.12183 4.63002 -0.053110 -0.125276 -0.485255
2.14821 7.30563 2.80330 -0.727059 -0.509678 0.215100
0.96743 4.89763 0.70106 -2.820338 -0.482803 1.553122
3.54501 10.23083 12.85371 1.216372 -1.284052 0.298358
4.14984 9.39590 8.74907 0.069074 -0.162532 1.494419
2.08683 7.35843 12.43498 -0.240428 0.133877 0.025900
4.37636 6.91659 8.12331 0.393440 -0.440590 -0.756653
1.51213 9.66864 11.32785 -0.721646 -0.214090 0.419258
2.32116 7.79690 9.70357 -0.509637 -0.427067 0.416438
1.03539 5.08613 6.96186 0.226846 0.210427 0.056368
3.49542 9.82037 6.33606 0.053014 -0.995325 -0.602704
9.38911 4.66188 2.34823 -0.633422 -3.075177 1.621979
7.46133 2.31910 5.60578 0.111940 -0.325462 0.633893
9.94840 2.14664 1.52265 -0.882556 -0.841583 -1.152064
6.89185 4.48035 4.61558 -1.000115 0.029931 -1.156508
7.64658 2.53564 2.96997 1.939077 0.648143 -0.821670
6.30380 0.19949 0.65835 -1.772751 -0.060651 -1.280579
8.97598 5.44725 13.10451 -0.724796 0.467970 0.015743
9.50108 4.75340 8.75313 0.578779 -0.987952 1.002989
7.56917 2.62935 12.30725 -0.691219 -0.476653 -0.638299
10.20304 2.20202 8.22638 -0.229950 1.603958 0.583179
7.08562 4.92811 11.20709 0.359413 0.735382 0.968064
7.95054 2.83545 9.64563 -0.266811 0.336870 -0.237075
6.37483 0.61685 7.34042 2.748373 0.121451 -0.914116
8.72846 4.91756 6.33832 -0.879475 0.273499 -1.157470
9.23224 9.34488 2.13821 0.631401 1.756944 -1.268190
7.11686 6.97514 5.55214 0.249702 -0.127806 -0.984238
9.37031 6.97235 1.27636 0.436874 -1.099508 -1.158768
6.68338 9.41294 4.68751 -0.093168 0.566998 0.570029
7.39300 7.69423 2.84540 1.736150 -0.595531 -0.091811
6.10807 4.84331 0.44293 0.202910 0.258981 -0.813846
8.76901 0.35677 -0.10919 -1.258359 -1.084022 -1.832984
9.17720 9.47387 8.92171 1.259756 2.240835 -1.422626
7.22953 7.39974 12.30453 0.904429 -0.456043 -0.127199
9.43689 7.10874 7.85458 -0.016003 -1.044617 -0.380533
6.75683 9.71087 11.14155 0.339153 0.671705 1.781035
7.28547 7.81714 9.43082 0.047869 -0.662682 1.546502
6.28605 5.23522 7.19684 1.515942 -0.788898 -0.740123
8.50964 10.18942 6.41798 1.430177 -0.328895 1.219471
5.06222 2.34689 4.17544 -2.025433 2.614150 -0.453069
5.22920 2.66427 10.68091 0.745877 0.228480 2.424881
4.78507 7.28581 4.08325 0.634866 0.596597 -0.474760
4.84621 7.46908 10.93600 -0.575947 -0.585197 -0.785889
10.25364 2.45690 4.25810 -1.452748 -0.420267 -0.800667
10.35518 3.10002 10.90773 0.479619 -1.049186 2.600314
10.00091 7.11630 4.17838 -2.536528 0.226617 -0.995177
10.00329 7.46635 10.69598 0.282752 -0.255903 -1.214441
10.16298 1.29755 4.01422 0.457124 1.983665 0.998918
4.53518 3.06774 4.90601 0.667363 -1.113805 -0.398876
10.43147 1.93177 11.10331 -0.332956 1.891236 -0.345666
4.81117 2.94959 11.68153 -0.035429 0.788367 -0.402912
9.89880 6.06534 3.77696 0.443869 0.544433 0.755310
4.49999 7.75535 4.99838 -0.901596 0.878361 0.801691
0.07119 6.08668 10.72571 -0.826234 1.457783 0.827117
4.43144 7.79870 11.91544 -0.188553 0.153726 -0.692987
4.86467 1.36443 4.43788 -0.236052 -2.119138 0.925041
9.62394 2.78860 5.11543 0.480099 -0.543554 -0.133696
5.10061 1.62681 10.94507 0.591111 -1.184433 -0.512030
9.71725 3.53125 11.81158 1.246393 -0.740284 -1.762163
4.63047 6.24568 4.34674 0.378967 -0.658928 -0.331846
9.31968 7.24263 5.12161 1.382112 0.138352 -1.601684
4.62278 6.34339 10.89237 0.911229 1.088492 0.229868
9.53276 7.81952 11.62281 -0.321298 -0.847744 0.261921
-----------------------------------------------------------------------------------
total drift: 0.004413 0.039174 0.014725
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.2228449558 eV
energy without entropy= -811.2937946655 energy(sigma->0) = -811.24649486
d Force = 0.8381118E-01[-0.142E+02, 0.143E+02] d Energy = 0.9803505E-01-0.142E-01
d Force = 0.3491234E+02[ 0.475E+02, 0.223E+02] d Ewald = 0.3915450E+02-0.424E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 501630 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 727 -------------------------------------------
RANDOM_SEED = 599167370 502320 0
--------------------------------------- Ionic step 728 -------------------------------------------
RANDOM_SEED = 599167370 503010 0
--------------------------------------- Ionic step 729 -------------------------------------------
RANDOM_SEED = 599167370 503700 0
--------------------------------------- Ionic step 730 -------------------------------------------
RANDOM_SEED = 599167370 504390 0
--------------------------------------- Ionic step 731 -------------------------------------------
RANDOM_SEED = 599167370 505080 0
--------------------------------------- Ionic step 732 -------------------------------------------
RANDOM_SEED = 599167370 505770 0
--------------------------------------- Ionic step 733 -------------------------------------------
RANDOM_SEED = 599167370 506460 0
--------------------------------------- Ionic step 734 -------------------------------------------
RANDOM_SEED = 599167370 507150 0
--------------------------------------- Ionic step 735 -------------------------------------------
RANDOM_SEED = 599167370 507840 0
--------------------------------------- Ionic step 736 -------------------------------------------
--------------------------------------------
Iteration 736( 1) number of electron 512.0000200 magnetization
--------------------------------------------
Iteration 736( 2) number of electron 512.0000200 magnetization
--------------------------------------------
Iteration 736( 3) number of electron 512.0000200 magnetization
--------------------------------------------
Iteration 736( 4) number of electron 512.0000104 magnetization
--------------------------------------------
Iteration 736( 5) number of electron 512.0000103 magnetization
--------------------------------------------
Iteration 736( 6) number of electron 512.0000104 magnetization
--------------------------------------------
Iteration 736( 7) number of electron 512.0000102 magnetization
--------------------------------------------
Iteration 736( 8) number of electron 512.0000103 magnetization
--------------------------------------------
Iteration 736( 9) number of electron 512.0000102 magnetization
--------------------------------------------
Iteration 736( 10) number of electron 512.0000102 magnetization
--------------------------------------------
Iteration 736( 11) number of electron 512.0000102 magnetization
--------------------------------------------
Iteration 736( 12) number of electron 512.0000102 magnetization
--------------------------------------------
Iteration 736( 13) number of electron 512.0000102 magnetization
--------------------------------------------
Iteration 736( 14) number of electron 512.0000102 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -16.3404754 -0.5196271 -12.6395705 1.3025982 -16.8728890 12.1327558
in kB -19.6238196 -0.6240374 -15.1792799 1.5643334 -20.2632128 14.5706294
external PRESSURE = -11.8090456 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.11 kB
total pressure = -5.70 kB
Total+kin. -14.312 5.906 -8.685 0.822 -19.943 14.812
energy-cutoff : 400.00
volume of cell : 1334.11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63323 0.36886 1.00557 -0.323335 1.047897 -3.690708
2.31352 0.44282 6.03036 1.733743 -3.300161 0.737874
4.04508 2.73906 2.69970 -1.364498 -0.236676 0.821656
1.72295 2.90570 4.49781 0.213866 -1.359820 -3.649259
4.81592 0.76947 7.79771 0.404257 -1.189116 -1.298335
2.45874 0.86482 12.74680 -0.532303 0.052620 2.010587
4.20501 3.19299 9.43601 -1.340553 -1.146505 0.912516
1.77941 3.34176 11.16444 1.569302 -0.377358 0.930915
4.67342 5.14840 0.99288 -2.690091 0.501278 1.205000
2.32135 5.32658 5.96500 0.635448 -0.847282 -0.083558
3.63485 7.69319 2.54419 2.045172 -1.935566 0.673904
1.42914 7.36057 4.27402 -1.878756 3.963979 -2.501146
4.73621 5.37411 7.75243 0.513412 2.882808 -1.954879
2.30135 5.81165 12.95138 -2.113322 -1.248393 -1.369376
3.81676 7.95489 9.35828 0.486162 -0.933724 -1.071658
1.37839 8.03865 11.10291 -0.097665 0.708738 -2.685674
9.84062 0.61557 1.03816 2.929501 -0.256506 -2.622114
7.54267 0.77870 6.13636 -0.241078 0.074102 2.750476
9.23364 2.98987 2.79776 -0.099907 0.137689 -2.248414
6.72330 2.93791 4.26480 0.356916 -1.442099 0.094345
10.15605 0.63470 7.82679 0.662351 1.063717 1.064407
7.54723 1.04665 12.68606 0.613499 0.182204 1.030743
9.54571 3.30906 9.31270 -0.587578 -2.990612 -1.287692
6.98893 3.35096 10.87308 0.955329 0.802385 -1.791939
9.56081 5.51959 0.94893 0.189902 -1.013095 2.070173
7.30444 5.34159 5.87539 -1.814768 0.054272 0.600833
8.97106 7.96554 2.63750 0.082953 -1.146837 -1.048081
6.52999 7.87156 4.28520 -2.016284 0.370359 -0.668903
9.78426 5.57397 7.42216 -0.348044 1.485024 -1.498206
7.44072 5.75735 12.61899 0.388881 2.573148 -2.013312
8.94485 7.94600 9.21060 -1.268932 0.542865 -2.301896
6.56916 8.17011 10.93313 -1.092145 -0.031366 1.389177
4.51653 4.25453 2.36095 0.157142 0.659839 -0.883358
2.52421 1.93103 5.53438 -1.387437 1.956634 -0.082880
4.27657 1.92094 1.31848 0.930702 -0.363930 0.089515
2.03695 4.49647 4.57948 -0.255805 -0.163769 0.999770
2.41127 2.57764 2.94315 -0.050612 0.393912 1.647867
0.86728 9.73508 0.56160 -2.277640 0.296313 -1.721204
3.48117 4.93311 -0.15508 1.354731 -0.541231 0.955076
4.80922 4.66642 9.16122 -1.267422 0.011036 0.470630
2.49720 2.43285 12.38102 -1.115919 1.297400 -0.998112
4.38686 2.31546 8.08323 0.435329 -0.576408 0.210476
2.07667 4.91423 11.48490 -0.268731 1.061102 1.822750
2.56241 2.96902 9.76440 1.083572 0.863608 -0.202508
0.92579 9.75047 7.08762 -0.085835 -0.042264 -0.131513
3.73359 4.66763 6.55732 -0.468650 1.860097 1.243069
3.75290 9.20683 2.00373 -0.025736 -0.483761 0.938892
2.43633 6.83322 5.35609 0.566022 -1.337148 2.649743
4.32362 6.64841 1.47171 0.307424 0.811560 -0.689249
1.40303 9.05668 4.59293 0.519860 0.228788 0.705253
2.05681 7.30409 2.72987 0.131250 -0.193502 0.884779
0.89644 4.93757 0.80171 1.879826 0.016470 -2.222873
3.56662 10.31491 12.77749 1.436238 -1.100395 1.383734
4.24587 9.40535 8.78796 -0.259093 1.623972 0.034693
1.99139 7.33226 12.42551 0.526700 0.177446 0.466000
4.32009 6.97627 8.07804 -0.574750 -1.412049 -0.093115
1.35842 9.71836 11.23953 0.231128 -1.112112 0.873769
2.18905 7.85741 9.61915 0.426624 -0.328853 1.090528
1.00860 5.13921 6.90087 1.215564 0.418081 0.447089
3.44524 9.98388 6.27951 -0.937827 -0.952320 0.168731
9.36424 4.64796 2.42406 -0.528354 -0.983238 -1.185595
7.62788 2.26814 5.55621 -1.171828 1.351997 -1.254497
9.85341 2.15160 1.43967 -1.250673 2.153194 1.298792
6.73593 4.55836 4.50912 0.893282 -0.189989 1.225313
7.60340 2.53477 2.90109 0.732313 0.864926 0.559811
5.72374 9.89149 0.27201 -0.212550 0.008835 0.339113
8.96174 5.51835 13.11167 0.693609 0.333828 1.043611
9.55593 4.79195 8.73454 0.702501 -0.671557 1.988626
7.42635 2.59971 12.21892 1.120301 -0.802563 1.479395
10.24789 2.18313 8.24609 -0.720050 2.742871 1.363588
7.17317 4.97567 11.24072 0.087890 -1.206304 -0.806326
7.97917 2.90269 9.57316 -1.605143 0.489163 0.769316
6.35417 0.69379 7.27376 0.655275 0.311946 0.052142
8.82047 4.87688 6.33090 -1.856048 0.298960 -1.577520
9.19428 9.47401 2.10836 -0.504827 -0.718170 1.938227
7.04587 6.85733 5.40829 1.511228 0.409145 0.785686
9.41827 7.09693 1.30697 -0.608582 -0.690233 -0.607327
6.71056 9.41959 4.79606 -0.117039 -1.336982 -1.577045
7.40082 7.71069 2.91258 -0.594637 0.154414 -0.025859
6.04982 4.82769 0.29522 -0.133256 -0.694688 1.274094
9.11956 0.81321 13.19946 0.122353 0.005878 0.702509
9.12793 9.56862 8.89223 0.857197 -1.498617 0.288617
7.19448 7.38051 12.26577 0.449405 -0.482854 -0.049559
9.22467 7.05241 7.77263 0.272505 1.528049 1.064397
6.69948 9.81889 11.17580 0.356102 -0.958230 -0.029101
7.32720 7.78039 9.58107 1.426884 -0.307259 -1.071200
6.26927 5.30054 7.20474 0.734429 -0.763088 -1.215060
8.54209 10.16581 6.53741 -1.905071 -0.520796 -2.338587
4.94184 2.35884 4.29046 1.447832 3.170320 -0.461639
5.29115 2.77547 10.79793 -0.432800 0.102335 0.301735
4.74459 7.32586 4.04073 0.499667 0.112774 -0.411269
4.80775 7.63130 10.86146 -0.603960 0.067089 1.706546
10.22301 2.48829 4.26651 0.656061 2.058509 -0.168436
10.25454 3.25804 10.92059 0.011047 -1.641062 2.611045
9.88295 7.16424 4.00298 0.469319 0.336681 2.916573
9.95160 7.57651 10.61154 0.016081 1.242202 2.969605
0.32727 1.18516 4.32807 -0.246928 -1.314893 -0.243522
4.65627 3.16156 5.07362 -0.195738 -1.088338 -0.987051
10.21044 2.11659 11.28123 -0.239083 2.223585 -0.638436
4.93283 3.17734 11.77671 -0.167626 -0.626117 -0.389233
9.82583 6.06085 3.90403 -0.271830 0.417786 -0.276749
4.16863 7.50530 4.94202 0.480207 0.578453 0.428038
10.01840 6.51034 10.83861 -0.157104 -0.098082 0.251970
4.30359 8.07612 11.77728 0.413460 0.382564 -0.906738
4.84389 1.42682 4.74004 -0.317478 -1.904105 0.666727
9.72624 2.65392 5.21306 -0.270232 -0.004354 0.309925
5.46342 1.70927 10.80296 -0.327443 -0.784533 0.569395
9.67976 3.93015 11.64805 0.721817 -0.966647 -0.738984
4.93252 6.21347 4.10940 -0.465140 0.624545 -0.545590
9.44055 7.40936 5.06135 0.571162 -0.178536 -1.702543
4.76379 6.59943 11.26550 0.175589 -0.139526 -0.881083
9.37961 8.16406 11.49116 0.702370 -1.484533 -1.392383
-----------------------------------------------------------------------------------
total drift: 0.074556 -0.028759 -0.011532
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.0283441916 eV
energy without entropy= -810.0920312729 energy(sigma->0) = -810.04957322
d Force =-0.1090045E+01[-0.143E+02, 0.121E+02] d Energy =-0.1194501E+01 0.104E+00
d Force = 0.9981703E-01[ 0.259E+01,-0.239E+01] d Ewald =-0.1895201E+01 0.200E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 508530 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 737 -------------------------------------------
RANDOM_SEED = 599167370 509220 0
--------------------------------------- Ionic step 738 -------------------------------------------
RANDOM_SEED = 599167370 509910 0
--------------------------------------- Ionic step 739 -------------------------------------------
RANDOM_SEED = 599167370 510600 0
--------------------------------------- Ionic step 740 -------------------------------------------
RANDOM_SEED = 599167370 511290 0
--------------------------------------- Ionic step 741 -------------------------------------------
RANDOM_SEED = 599167370 511980 0
--------------------------------------- Ionic step 742 -------------------------------------------
RANDOM_SEED = 599167370 512670 0
--------------------------------------- Ionic step 743 -------------------------------------------
RANDOM_SEED = 599167370 513360 0
--------------------------------------- Ionic step 744 -------------------------------------------
RANDOM_SEED = 599167370 514050 0
--------------------------------------- Ionic step 745 -------------------------------------------
RANDOM_SEED = 599167370 514740 0
--------------------------------------- Ionic step 746 -------------------------------------------
--------------------------------------------
Iteration 746( 1) number of electron 512.0000102 magnetization
--------------------------------------------
Iteration 746( 2) number of electron 512.0000102 magnetization
--------------------------------------------
Iteration 746( 3) number of electron 512.0000102 magnetization
--------------------------------------------
Iteration 746( 4) number of electron 511.9999944 magnetization
--------------------------------------------
Iteration 746( 5) number of electron 511.9999946 magnetization
--------------------------------------------
Iteration 746( 6) number of electron 511.9999946 magnetization
--------------------------------------------
Iteration 746( 7) number of electron 511.9999947 magnetization
--------------------------------------------
Iteration 746( 8) number of electron 511.9999947 magnetization
--------------------------------------------
Iteration 746( 9) number of electron 511.9999946 magnetization
--------------------------------------------
Iteration 746( 10) number of electron 511.9999947 magnetization
--------------------------------------------
Iteration 746( 11) number of electron 511.9999947 magnetization
--------------------------------------------
Iteration 746( 12) number of electron 511.9999947 magnetization
--------------------------------------------
Iteration 746( 13) number of electron 511.9999947 magnetization
--------------------------------------------
Iteration 746( 14) number of electron 511.9999947 magnetization
--------------------------------------------
Iteration 746( 15) number of electron 511.9999947 magnetization
--------------------------------------------
Iteration 746( 16) number of electron 511.9999947 magnetization
--------------------------------------------
Iteration 746( 17) number of electron 511.9999947 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -3.2167913 2.3523402 -2.7843474 -4.4581426 4.6305154 -2.0693982
in kB -3.8533665 2.8178480 -3.3353458 -5.3403706 5.5468545 -2.4789142
external PRESSURE = -1.4569548 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.84 kB
total pressure = 5.38 kB
Total+kin. 3.445 9.705 2.985 -4.665 5.602 -2.317
energy-cutoff : 400.00
volume of cell : 1337.50
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63862 0.37716 0.98694 -0.606443 -1.263008 0.642398
2.31959 0.38873 5.97708 0.637199 2.445703 2.705282
3.99387 2.77791 2.65455 0.390090 -0.077247 2.517124
1.66548 2.92226 4.32150 0.539907 0.353071 2.391153
4.87214 0.77738 7.76351 -1.135800 -0.518616 -0.409070
2.53052 0.86394 12.80991 -0.461863 -0.292715 -1.943912
4.22339 3.14820 9.51173 0.757326 1.598612 0.609844
1.82938 3.29814 11.16587 -1.143212 1.549984 0.741288
4.65935 5.16857 1.04184 1.051975 2.246182 -2.865748
2.31149 5.35641 6.03761 0.537697 -0.975329 -0.844513
3.68736 7.58127 2.58326 1.857050 2.163450 -1.159456
1.40085 7.52035 4.21336 1.257006 -1.350528 0.734245
4.74806 5.52314 7.74069 1.950882 -1.627318 1.438259
2.27098 5.78937 12.92455 0.729152 0.813625 0.459506
3.84648 8.03928 9.28718 -0.250523 -1.781775 0.063381
1.38930 8.02697 11.03347 -0.516289 0.477748 1.771859
10.00792 0.63342 0.95006 -4.451191 1.449598 3.036209
7.57482 0.72441 6.17941 1.036944 0.304484 -1.416896
9.23288 2.99670 2.71287 0.413007 1.703742 0.267408
6.75146 2.88137 4.32992 0.023377 0.551044 -1.863817
10.13761 0.68168 7.94233 1.454404 1.509851 -1.896240
7.58970 1.02645 12.76529 -0.246084 -1.755363 0.776704
9.47844 3.22101 9.34915 -0.406214 2.843109 2.468796
7.02795 3.27397 10.82117 -2.708629 0.587268 1.907097
9.54765 5.46290 1.09027 2.092118 2.374594 -3.006625
7.21804 5.35469 5.91284 0.301173 1.233387 -1.348782
8.93503 8.02708 2.56153 0.460444 -0.750322 -0.052898
6.47224 7.94604 4.28069 1.071504 -2.128781 -1.290073
9.75817 5.66563 7.39883 -0.579283 -1.619498 2.336529
7.49375 5.80457 12.49762 0.082929 -1.997360 2.110683
8.92652 7.98339 9.19034 -0.328859 -0.399094 2.833578
6.47401 8.27924 10.99039 2.182849 -3.356498 -0.840617
4.51567 4.28817 2.33428 -0.985942 -0.344437 1.148632
2.29108 2.04971 5.59640 0.052220 -2.037442 0.280304
4.48820 1.93681 1.40792 -0.071704 -1.056502 -1.434429
2.05937 4.52530 4.63093 -0.373983 -1.674719 0.175037
2.38248 2.40857 2.97716 1.638826 0.845763 -1.613891
1.22859 0.08920 0.64262 2.283175 -0.786077 0.280264
3.51012 4.96702 -0.07631 -1.262649 -0.722042 -0.282519
4.81292 4.67983 9.16396 -1.389184 -0.368163 -0.327003
2.29735 2.39353 12.36730 1.990498 -0.779102 2.153095
4.36205 2.26566 8.19640 1.115550 -1.566616 -1.608717
2.08414 4.91895 11.57359 -0.654017 -1.799218 -0.903383
2.64954 2.92951 9.85510 -0.050243 0.637285 -1.025306
0.85799 9.76388 7.03744 -0.282241 0.358239 0.114758
3.75605 4.83237 6.68579 -1.761858 0.111063 -1.119677
3.74424 9.15032 1.99564 0.064834 0.480499 -0.088364
2.40199 6.82570 5.42515 -1.185171 1.714592 -0.562192
4.42109 6.78074 1.38296 0.584826 -1.362356 0.003095
1.48053 9.09211 4.55510 0.144798 1.124328 -0.311658
2.12590 7.26175 2.76007 -0.574422 -0.374923 0.523562
0.92899 4.91612 0.75279 -0.278967 0.110977 -0.288486
3.63898 10.26235 12.79847 -0.781592 0.343717 0.688683
4.30544 9.48428 8.80492 0.074882 1.697133 -0.823950
2.17031 7.35599 12.38158 -0.512689 -0.062327 -0.492390
4.19975 6.98634 8.01274 -0.245662 1.786153 0.967834
1.37659 9.68213 11.37013 0.707758 -1.002673 -0.230997
2.21968 7.83631 9.63770 0.875396 0.034220 -0.528839
1.05445 5.26229 7.04641 0.546085 -0.029354 0.247703
3.37747 9.92426 6.36116 -0.100208 -0.095259 -0.440664
9.28140 4.67753 2.40562 -0.416480 -2.272105 1.628060
7.61996 2.22745 5.52941 0.143179 -0.622556 0.933159
9.78087 2.24484 1.40710 0.595274 -1.301070 -1.245414
6.70349 4.48129 4.61100 0.690338 1.220450 1.370318
7.71180 2.64786 2.97472 -2.754425 -0.473113 0.618980
5.66171 9.81406 0.27993 2.888824 0.369312 -1.308162
8.69095 5.06294 -0.22186 -1.915004 -0.323028 -1.283521
9.58884 4.80904 8.84662 0.438053 -0.376191 -1.072000
7.45780 2.45804 12.13917 1.409703 1.022882 1.490883
10.20896 2.31649 8.31807 0.547374 -3.231225 -2.339269
7.18334 4.86937 11.17345 0.666274 0.495966 0.619610
7.86818 2.91359 9.55700 1.201188 -0.820903 -2.280149
6.39194 0.73828 7.19870 -1.750340 -0.037377 2.186247
8.80147 5.04092 6.25638 -0.675066 -0.208059 -0.302573
9.20582 9.59230 2.15814 0.542399 0.021392 -0.807059
7.18803 6.92275 5.41564 -0.530948 0.993806 -0.611721
9.42407 7.10122 1.30926 -0.393803 -0.771653 -0.607701
6.61634 9.49110 4.69122 0.508175 0.510145 0.742676
7.34743 7.82869 2.84347 -0.657947 -0.044508 0.978581
6.09057 4.82331 0.27138 -0.564430 0.178878 0.581024
8.33947 9.97528 -0.36819 -0.454158 -0.130169 -0.235091
9.22142 9.57186 8.97062 0.443698 0.260529 0.086597
7.21229 7.32747 12.23777 -0.862552 2.966448 -1.572242
9.21339 7.10376 7.87730 0.584379 0.651559 -0.953533
6.73193 9.83209 11.15561 0.958452 1.202454 1.668079
7.36243 7.73860 9.62292 -1.061601 0.845024 0.519790
6.32568 5.29303 7.25209 -1.097344 0.102154 0.028604
8.54935 10.04939 6.56808 -1.344080 0.349996 -0.904512
4.95911 2.47664 4.24552 0.380790 1.181696 -1.342906
5.27933 2.65245 10.88892 -0.952616 1.285991 1.066033
4.76226 7.35498 4.04807 -0.524347 1.141445 2.008754
4.75863 7.80116 10.87493 -0.830758 0.729178 -0.889699
10.18896 2.68302 4.22562 -0.838574 -0.485705 -0.214782
10.28927 3.15591 11.04608 -0.980718 -0.285452 -2.084386
9.94573 7.24176 3.94153 -1.324502 -1.348084 -0.069352
9.88393 7.62213 10.81615 0.401909 1.893805 -2.195027
0.12620 1.28940 4.22878 -0.152392 0.253167 0.397271
4.46988 3.12464 4.99429 0.218967 -0.512065 0.208919
9.90358 2.34285 11.69962 0.655491 0.507337 -0.427652
4.87533 3.08416 11.90102 0.602585 -0.472023 -1.620032
9.85464 6.08816 3.72335 0.282271 2.061644 0.355673
4.33589 7.52610 5.10627 0.157091 0.271487 -1.537835
9.96846 6.57660 10.76457 0.043206 -1.852939 0.558848
4.10803 8.34026 11.56921 0.283687 0.272056 0.356546
4.97967 1.45971 4.46462 -0.821777 -2.198754 0.859466
9.65798 2.86014 5.20094 0.537215 0.011699 -0.989153
5.18710 1.57811 10.99560 0.377648 -0.465312 0.077811
9.97535 4.10757 11.39294 -1.056532 1.147288 1.102884
4.79856 6.28917 4.05945 0.440765 -1.450961 -0.046939
9.38090 7.39187 4.85992 0.018915 0.157255 0.480908
4.68029 6.79718 11.18144 -0.113961 -1.720984 0.421647
9.19033 8.00199 11.57624 0.487672 -0.208732 0.218478
-----------------------------------------------------------------------------------
total drift: -0.007872 -0.013164 -0.001667
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.2237895967 eV
energy without entropy= -811.2702892589 energy(sigma->0) = -811.23928948
d Force = 0.1162721E+01[-0.144E+02, 0.168E+02] d Energy = 0.1195445E+01-0.327E-01
d Force =-0.7900152E+02[-0.914E+02,-0.666E+02] d Ewald =-0.9532478E+02 0.163E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 515430 0
maximum distance moved by ions : 0.92E-02
--------------------------------------- Ionic step 747 -------------------------------------------
RANDOM_SEED = 599167370 516120 0
--------------------------------------- Ionic step 748 -------------------------------------------
RANDOM_SEED = 599167370 516810 0
--------------------------------------- Ionic step 749 -------------------------------------------
RANDOM_SEED = 599167370 517500 0
--------------------------------------- Ionic step 750 -------------------------------------------
RANDOM_SEED = 599167370 518190 0
--------------------------------------- Ionic step 751 -------------------------------------------
RANDOM_SEED = 599167370 518880 0
--------------------------------------- Ionic step 752 -------------------------------------------
RANDOM_SEED = 599167370 519570 0
--------------------------------------- Ionic step 753 -------------------------------------------
RANDOM_SEED = 599167370 520260 0
--------------------------------------- Ionic step 754 -------------------------------------------
RANDOM_SEED = 599167370 520950 0
--------------------------------------- Ionic step 755 -------------------------------------------
RANDOM_SEED = 599167370 521640 0
--------------------------------------- Ionic step 756 -------------------------------------------
--------------------------------------------
Iteration 756( 1) number of electron 511.9999947 magnetization
--------------------------------------------
Iteration 756( 2) number of electron 511.9999947 magnetization
--------------------------------------------
Iteration 756( 3) number of electron 511.9999947 magnetization
--------------------------------------------
Iteration 756( 4) number of electron 512.0000079 magnetization
--------------------------------------------
Iteration 756( 5) number of electron 512.0000079 magnetization
--------------------------------------------
Iteration 756( 6) number of electron 512.0000078 magnetization
--------------------------------------------
Iteration 756( 7) number of electron 512.0000078 magnetization
--------------------------------------------
Iteration 756( 8) number of electron 512.0000078 magnetization
--------------------------------------------
Iteration 756( 9) number of electron 512.0000078 magnetization
--------------------------------------------
Iteration 756( 10) number of electron 512.0000079 magnetization
--------------------------------------------
Iteration 756( 11) number of electron 512.0000079 magnetization
--------------------------------------------
Iteration 756( 12) number of electron 512.0000078 magnetization
--------------------------------------------
Iteration 756( 13) number of electron 512.0000078 magnetization
--------------------------------------------
Iteration 756( 14) number of electron 512.0000078 magnetization
--------------------------------------------
Iteration 756( 15) number of electron 512.0000078 magnetization
--------------------------------------------
Iteration 756( 16) number of electron 512.0000078 magnetization
--------------------------------------------
Iteration 756( 17) number of electron 512.0000078 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -21.6875106 -11.9196550 -21.5155523 -2.0839724 -11.2114249 12.9382980
in kB -25.8645028 -14.2153683 -25.6594256 -2.4853434 -13.3707338 15.4302009
external PRESSURE = -21.9130989 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.02 kB
total pressure = -15.89 kB
Total+kin. -20.331 -7.245 -20.106 -2.143 -13.473 15.345
energy-cutoff : 400.00
volume of cell : 1343.43
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67242 0.37438 1.02172 2.170798 -0.887340 -0.157911
2.33703 0.43582 6.10455 1.360436 -2.571269 -1.106614
4.08865 2.82081 2.69927 -0.246083 -0.311747 -0.164278
1.68085 2.85705 4.37981 1.375913 -2.120314 -1.073950
4.81129 0.68139 7.72421 1.454624 1.209241 3.584424
2.55636 0.87314 12.72269 -1.489233 -1.550707 2.059296
4.21057 3.21188 9.45908 -0.059155 -1.960585 -0.343499
1.79243 3.29275 11.17035 -0.568380 2.338836 1.408489
4.70511 5.25453 0.97055 -1.988305 0.041925 1.265364
2.34651 5.39506 6.02646 -0.978354 0.925870 0.398973
3.82652 7.68425 2.56113 -0.003566 -1.355639 0.245068
1.40239 7.64245 4.12739 1.287132 -0.083151 1.052781
4.87750 5.50937 7.80623 -3.564399 1.904651 -1.904729
2.32611 5.84092 12.89579 -0.236524 -1.267392 -2.380674
3.82048 7.99452 9.26371 -0.508253 1.641635 2.411505
1.34070 8.05538 11.07397 1.448343 -4.606996 -2.053210
9.97600 0.69356 1.07635 1.159666 1.164839 -2.376075
7.52991 0.70476 6.19835 -0.408988 0.587342 1.707136
9.16554 3.03183 2.70128 0.625914 -0.155274 -0.834722
6.79969 2.85775 4.39726 -2.549382 0.795543 -2.119508
10.19567 0.64515 7.86131 -3.727687 1.289377 2.480257
7.64166 0.99669 12.80346 1.903627 -0.082124 -0.019012
9.45634 3.27206 9.49645 -0.299969 -0.712608 -3.023512
7.00819 3.18259 10.93565 0.866624 1.981520 -1.398848
9.67563 5.49292 1.03044 -0.385638 -0.418301 -1.615993
7.21879 5.42152 5.85733 -0.730195 2.361087 1.527801
8.96439 8.03062 2.48689 -1.359768 0.155721 2.045094
6.52209 7.95101 4.24773 -0.692468 1.219046 -0.488851
9.75616 5.71489 7.48595 1.519209 -0.846932 2.040723
7.56672 5.83514 12.57758 -1.147456 -1.386928 -0.846701
8.88625 8.02600 9.31102 0.506580 -0.508545 -0.099671
6.51221 8.19336 11.01084 -1.526227 2.910121 -2.892711
4.39131 4.40689 2.41180 0.724890 0.675047 -1.552298
2.15759 1.90227 5.65428 0.590667 2.646500 -0.733064
4.65202 1.93751 1.40618 -0.678732 0.506835 0.242780
2.10884 4.33131 4.80280 -0.370576 1.061520 0.133729
2.46103 2.49973 2.89266 0.066017 0.613120 1.527677
1.33726 0.16559 0.66519 -2.457523 -0.147128 1.191957
3.44753 4.83315 -0.00668 0.681191 0.115481 -0.283607
4.57811 4.75147 9.15653 0.187548 -0.226263 0.942008
2.43064 2.43584 12.44423 0.421703 0.648118 -1.405181
4.37143 2.22751 8.13349 0.132577 0.035912 -0.009780
1.97744 4.91850 11.44644 0.564842 0.482850 2.408643
2.63694 3.01120 9.84130 -0.168848 -0.316778 -0.645464
0.85468 9.84659 7.01160 0.342406 -1.098604 0.782175
3.79754 4.94286 6.62996 0.121435 0.563849 0.219134
3.79557 9.21035 2.05981 0.481094 1.355699 -0.324602
2.20957 6.91631 5.39176 0.116890 -0.781864 0.143779
4.47610 6.86961 1.27694 0.486162 -1.056513 0.206733
1.60142 9.27333 4.50616 -0.327452 -1.222039 -0.390253
2.23682 7.18290 2.75522 0.015520 0.963431 0.458043
0.97857 4.90970 0.70068 -0.272074 0.522835 -0.318287
3.59033 10.21646 12.95471 -0.046480 0.213882 -0.859203
4.27395 9.53504 8.88973 -0.687253 0.501249 -1.384844
2.32413 7.34024 12.23772 -1.117917 -0.436163 1.189797
4.10592 7.03080 8.04631 2.458148 -2.366647 -1.528473
1.31137 9.53824 11.45052 1.196137 5.367410 0.935862
2.23515 7.72168 9.66199 -0.687773 0.971359 0.484655
1.10521 5.40836 7.13884 -0.318876 -0.703130 -0.515140
3.38392 9.78251 6.39662 -1.191295 -0.026578 -1.578911
9.27325 4.63622 2.34777 0.015950 0.558892 -0.140067
7.61799 2.19772 5.55573 1.008949 -0.302779 1.820458
9.69154 2.29662 1.33851 0.262612 -0.481268 0.359781
6.64095 4.49000 4.72044 0.673933 -0.725211 -0.882790
7.61935 2.63083 2.99660 -0.363338 0.294056 -0.042086
5.81972 9.82803 0.27156 -2.682954 -0.036910 1.556540
9.04514 5.62670 13.15623 0.871960 0.339761 1.244847
9.68494 4.80014 8.89805 -0.216367 0.190513 -1.192081
7.59497 2.51491 12.27027 0.171003 -0.139136 0.674687
10.12201 2.22818 8.34549 0.078750 -0.107648 0.165341
7.42674 4.81126 11.27566 -0.795431 -0.024392 0.213208
7.83962 2.85316 9.45838 -0.677701 0.640823 2.341307
6.40082 0.79896 7.40144 0.183377 -0.732852 -1.242244
8.73401 5.18648 6.33240 0.895567 -0.499900 -0.407633
9.17752 9.63800 2.16437 0.592427 -1.430621 0.859606
7.03603 7.02509 5.45543 1.288594 -1.497545 0.788204
9.43813 7.09122 1.25094 -0.189175 0.195212 -0.086451
6.65392 9.55430 4.69067 -0.439575 -1.455737 -0.397804
7.33477 7.93972 2.83715 0.826667 -0.765212 -0.589642
6.11795 4.88949 0.29931 0.317974 0.190616 -0.051580
8.85560 0.31883 -0.05553 -0.075328 -0.883368 -0.279689
9.31783 9.57554 9.01985 0.697103 0.549351 -1.359867
7.24243 7.36056 12.10345 1.209384 -1.777155 2.632190
9.33589 7.21701 7.91935 -0.429777 0.264583 0.458333
6.89118 9.83574 11.23318 -0.173238 -1.566046 0.023011
7.24273 7.84136 9.56720 1.037296 -0.002797 -0.333591
6.33003 5.22085 7.24394 0.691786 0.439655 -0.185406
8.46467 10.01476 6.58298 1.009392 0.170556 0.003211
4.99342 2.38912 4.22970 0.585908 3.922713 1.313426
5.25758 2.68729 10.86213 -0.853590 0.862923 1.058738
4.79054 7.38093 4.15185 -1.176132 4.035989 -0.975835
4.68249 7.88061 10.91664 2.157082 -1.335695 -1.305710
10.18882 2.68924 4.16508 -2.116277 -1.067829 0.753619
10.23148 3.22827 11.10310 0.725485 -1.390445 0.586357
9.89603 7.33755 3.97321 0.658749 -2.080072 0.170171
9.91178 7.58132 10.83454 -1.038506 1.291789 0.578292
9.87038 1.59436 4.53137 1.129337 2.215769 -0.705965
4.58314 3.15876 5.06190 0.603451 -1.049399 -1.660244
10.38090 2.19018 11.52224 -1.079089 0.526597 -0.429303
4.71312 2.95547 11.85589 1.011220 -0.314603 -1.394791
9.99935 6.20965 3.66614 0.119310 1.652458 0.014434
4.25741 7.98834 4.97830 0.672594 -1.136622 -0.914990
10.18774 6.51263 10.87883 -0.756561 0.025077 0.399405
4.20510 8.49501 11.63519 -0.618630 0.496560 0.837777
4.68116 1.53842 4.70380 -0.520783 -2.949394 0.743013
9.73137 3.39149 4.90118 0.050717 -0.367653 0.136136
5.34187 1.60888 10.80255 -0.131554 -0.737213 0.108770
9.60582 3.83120 11.79292 0.841679 -0.151422 -0.010652
4.82999 6.36541 4.33931 -0.321329 -2.356870 0.583447
9.65558 7.05582 5.06912 -0.422382 1.575202 -1.476270
4.63989 6.82420 11.19747 -0.376845 -0.209866 0.446551
9.26964 8.07059 11.72351 1.572724 -1.473648 -1.477965
-----------------------------------------------------------------------------------
total drift: -0.022317 -0.045920 -0.007484
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.9845925581 eV
energy without entropy= -811.0426260561 energy(sigma->0) = -811.00393706
d Force =-0.4175109E+00[-0.162E+02, 0.154E+02] d Energy =-0.2391970E+00-0.178E+00
d Force = 0.7118311E+02[ 0.911E+02, 0.513E+02] d Ewald = 0.4694198E+02 0.242E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 522330 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 757 -------------------------------------------
RANDOM_SEED = 599167370 523020 0
--------------------------------------- Ionic step 758 -------------------------------------------
RANDOM_SEED = 599167370 523710 0
--------------------------------------- Ionic step 759 -------------------------------------------
RANDOM_SEED = 599167370 524400 0
--------------------------------------- Ionic step 760 -------------------------------------------
RANDOM_SEED = 599167370 525090 0
--------------------------------------- Ionic step 761 -------------------------------------------
RANDOM_SEED = 599167370 525780 0
--------------------------------------- Ionic step 762 -------------------------------------------
RANDOM_SEED = 599167370 526470 0
--------------------------------------- Ionic step 763 -------------------------------------------
RANDOM_SEED = 599167370 527160 0
--------------------------------------- Ionic step 764 -------------------------------------------
RANDOM_SEED = 599167370 527850 0
--------------------------------------- Ionic step 765 -------------------------------------------
RANDOM_SEED = 599167370 528540 0
--------------------------------------- Ionic step 766 -------------------------------------------
RANDOM_SEED = 599167370 529230 0
--------------------------------------- Ionic step 767 -------------------------------------------
--------------------------------------------
Iteration 767( 1) number of electron 512.0000078 magnetization
--------------------------------------------
Iteration 767( 2) number of electron 512.0000078 magnetization
--------------------------------------------
Iteration 767( 3) number of electron 512.0000078 magnetization
--------------------------------------------
Iteration 767( 4) number of electron 511.9999960 magnetization
--------------------------------------------
Iteration 767( 5) number of electron 511.9999961 magnetization
--------------------------------------------
Iteration 767( 6) number of electron 511.9999960 magnetization
--------------------------------------------
Iteration 767( 7) number of electron 511.9999960 magnetization
--------------------------------------------
Iteration 767( 8) number of electron 511.9999960 magnetization
--------------------------------------------
Iteration 767( 9) number of electron 511.9999960 magnetization
--------------------------------------------
Iteration 767( 10) number of electron 511.9999960 magnetization
--------------------------------------------
Iteration 767( 11) number of electron 511.9999960 magnetization
--------------------------------------------
Iteration 767( 12) number of electron 511.9999960 magnetization
--------------------------------------------
Iteration 767( 13) number of electron 511.9999960 magnetization
--------------------------------------------
Iteration 767( 14) number of electron 511.9999960 magnetization
--------------------------------------------
Iteration 767( 15) number of electron 511.9999960 magnetization
--------------------------------------------
Iteration 767( 16) number of electron 511.9999960 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -16.3779316 -9.9821557 -17.2446798 -5.3596916 -5.6840160 -8.9845638
in kB -19.4688038 -11.8660058 -20.4991262 -6.3711820 -6.7567136 -10.6801465
external PRESSURE = -17.2779786 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.33 kB
total pressure = -10.94 kB
Total+kin. -12.573 -6.354 -13.905 -5.949 -6.473 -11.029
energy-cutoff : 400.00
volume of cell : 1347.82
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.77674 0.31349 1.01992 -3.973365 2.280454 0.754002
2.35766 0.36180 6.06405 0.836805 -1.347798 -0.766233
4.09078 2.82831 2.68709 0.745395 1.512623 0.055197
1.73442 2.74380 4.32309 -0.872282 1.780828 1.579212
4.83266 0.64242 7.85804 -0.926741 1.837158 -2.457966
2.43744 0.84547 12.79271 2.390928 1.611199 0.414456
4.20774 3.16123 9.41547 -1.486977 0.038723 1.964355
1.77453 3.39968 11.27715 -0.094262 -3.576040 -2.209088
4.63544 5.28668 0.89856 -0.208069 -0.460900 0.194894
2.25765 5.36829 6.09264 0.098588 0.923049 -4.234072
3.87152 7.71173 2.54577 0.210914 0.935315 -0.909382
1.51714 7.66162 4.13443 -0.024245 -4.611150 -0.796625
4.73570 5.55566 7.78573 0.964965 -1.292815 -0.022928
2.35148 5.73827 12.86092 0.196092 -0.761741 0.609168
3.73310 7.93009 9.31463 5.488378 2.354783 0.145795
1.44947 7.96131 11.06019 -0.047999 0.082807 1.695772
9.95733 0.73311 1.05363 -0.109493 -1.029156 -0.015945
7.43484 0.68837 6.21071 0.770832 -2.827434 2.532762
9.18734 3.02076 2.67143 -1.689165 1.201403 2.215724
6.69842 2.83673 4.37519 1.738311 0.352695 -0.297510
10.11055 0.68048 7.87274 0.511026 -0.286600 -1.070867
7.64977 1.04612 12.90488 -0.219395 0.491499 -0.884666
9.45965 3.35201 9.33620 -0.927213 -3.335848 4.483533
7.06609 3.24434 11.05987 -0.812828 0.564336 -0.165450
9.72151 5.48536 0.99525 -0.094154 0.121843 -1.075257
7.18538 5.48882 5.95016 -0.389769 -1.158616 -0.548413
9.02209 8.00686 2.51422 -0.043418 0.721652 -0.147246
6.50055 7.95861 4.21602 -1.070800 -1.022982 1.749430
9.83473 5.79640 7.56407 -1.792856 -1.338605 -0.208163
7.56390 5.82573 12.63202 -0.300216 0.127656 0.221467
8.94641 8.09438 9.39169 -0.117074 1.311456 -0.457859
6.52357 8.25390 10.94331 1.403819 0.543692 1.690786
4.40210 4.45910 2.26101 -0.277817 -1.899568 1.526214
2.20236 1.90288 5.65075 0.510278 -0.291138 -0.356207
4.65630 1.99252 1.44032 0.065570 -2.477603 -1.565210
2.09747 4.28875 4.81364 -0.483396 0.873809 1.152107
2.44962 2.60976 2.89300 1.093351 -0.465478 -0.521983
1.22149 0.13392 0.67370 -0.347221 0.360856 -0.100264
3.48568 4.73141 -0.12842 0.719655 0.471092 -0.186734
4.48207 4.81142 9.21857 0.274865 -1.313903 -0.730936
2.62922 2.45946 12.34624 -0.990205 -1.388410 0.414745
4.33564 2.23314 8.07785 0.601801 -0.652445 -0.095017
1.99168 4.93209 11.51261 0.033164 1.520657 0.405896
2.54662 3.08070 9.79221 0.658312 0.176794 0.657130
0.93138 9.79249 7.05154 -1.840187 0.177255 0.436726
3.73577 5.10713 6.59393 0.825799 -0.864480 0.637251
3.92777 9.37809 2.17353 0.263411 -1.722370 -0.258362
2.22828 6.90213 5.41490 -0.165429 -0.742488 0.094041
4.44868 6.86816 1.25539 0.311524 0.142147 -0.235243
1.60370 9.18163 4.35768 0.596001 4.954382 2.678361
2.32691 7.25588 2.71112 -1.260654 0.352688 0.976757
1.02470 4.89556 0.65741 -0.767014 0.010306 0.297688
3.52610 10.18141 12.96386 0.713304 0.560428 0.912666
4.15686 9.58214 8.89795 -1.445114 -2.869564 1.763659
2.29941 7.23707 12.37463 -1.129916 3.092309 -1.745428
4.29820 7.05282 8.07486 -0.045175 1.738666 0.080122
1.33791 9.61792 11.40316 0.723218 -1.521968 -0.961778
2.25123 7.63655 9.65131 -2.874235 0.080969 0.701024
1.12510 5.51274 7.18817 -0.982121 -0.622467 0.684480
3.44452 9.81847 6.26279 0.438837 0.480222 0.960658
9.27369 4.63846 2.26494 -0.200561 -1.159073 1.485571
7.64059 2.04774 5.55353 -1.115345 5.191236 -2.091639
9.75365 2.28757 1.39718 0.535947 -0.632340 -1.207303
6.62573 4.49791 4.64695 1.458750 0.272259 1.754709
7.58129 2.49540 2.97129 0.754262 1.258010 0.421280
5.77345 9.77916 0.31116 1.865968 -0.314195 -0.716784
8.71521 5.06445 -0.21143 -0.035742 0.135192 -0.340926
9.83708 4.77435 8.85633 -0.038858 2.757247 -1.473919
7.48854 2.66948 12.55521 0.067417 -2.167766 -0.163861
10.02348 2.16090 8.46500 0.912874 0.327706 -1.922560
7.43728 4.83396 11.38293 -0.675035 -0.791945 -1.528372
7.87393 2.82107 9.68536 0.446225 1.100314 -0.126472
6.41890 0.71822 7.51826 0.193401 -0.647835 -1.311962
8.69800 5.11041 6.48893 1.303708 0.848916 0.046376
9.43438 9.56148 2.10832 -1.285739 -0.549215 0.356020
7.04024 7.04095 5.53924 0.419169 0.514732 -1.000755
9.45940 7.05669 1.26359 -0.270555 0.467555 -0.334946
6.62316 9.50595 4.65667 -0.394371 -0.017928 0.759459
7.41469 7.81333 2.92303 1.317163 -0.231342 -1.670947
6.08574 4.94544 0.27728 -0.155415 0.057406 0.491540
8.82777 0.36088 -0.06640 1.456072 -0.611501 1.082950
9.35688 9.58932 8.89713 0.116120 -0.851682 1.294891
7.28405 7.30853 12.07928 -0.210372 0.641475 0.147907
9.30599 7.24411 8.02565 0.309747 -0.632228 0.180677
7.08986 9.77569 11.35859 -1.179292 0.219801 -0.058243
7.30626 7.95824 9.57605 1.079778 -0.359698 -1.272620
6.27867 5.23009 7.28462 -1.236241 0.341924 0.335397
8.45758 10.09858 6.52970 0.180955 -0.248850 -0.331536
4.99487 2.25701 4.28227 -2.083764 2.946067 0.315667
5.27329 2.65290 10.92627 0.478595 1.466386 -1.350353
4.74719 7.37493 4.09843 1.338495 -0.528368 -0.513082
4.78682 7.81239 10.92033 -1.191824 0.644541 -1.639574
10.18275 2.77464 4.22745 -1.538233 0.647871 -0.042068
10.20915 3.25287 11.11224 -0.996715 -1.786500 0.608192
-0.22568 7.14134 4.00637 -1.648959 0.066684 2.018059
9.96670 7.66817 10.89380 -1.443473 -0.095164 0.494204
9.94225 1.79110 4.68517 0.036464 0.393720 -0.279949
4.32458 2.69381 5.14784 1.521977 -0.763404 -1.198637
9.92585 2.15963 11.61077 1.028986 2.477308 -1.508584
4.81198 3.18163 11.77059 -0.191493 -0.303315 0.216751
9.72832 6.37902 3.89125 0.736454 -0.529168 -0.189558
4.21132 7.90115 4.92647 0.355143 -0.876243 -0.178730
9.74545 6.57769 10.69544 0.844439 0.319886 1.166497
4.19283 8.44922 11.56430 0.046429 0.500788 0.630603
4.90376 1.21292 4.25542 -0.156300 -1.808696 0.059019
9.74680 3.57552 4.92690 0.580191 -0.977324 -0.548257
5.32169 1.57670 11.09527 -0.289890 -0.188867 0.055573
9.56337 3.94041 11.73084 0.971025 -0.303261 -0.366453
4.88725 6.22046 4.12062 -0.749871 1.589694 0.447920
9.39662 7.70473 4.83549 1.107094 0.298514 -0.783208
4.74738 6.84921 11.38177 -0.174319 -1.059565 0.216274
9.53322 8.06578 11.92354 0.415637 -0.964220 -2.077156
-----------------------------------------------------------------------------------
total drift: -0.007547 -0.010279 0.018324
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.8569959120 eV
energy without entropy= -810.8708976923 energy(sigma->0) = -810.86162984
d Force =-0.1780523E+00[-0.151E+02, 0.148E+02] d Energy =-0.1275966E+00-0.505E-01
d Force =-0.7780273E+02[-0.856E+02,-0.700E+02] d Ewald =-0.9852004E+02 0.207E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 529920 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 768 -------------------------------------------
RANDOM_SEED = 599167370 530610 0
--------------------------------------- Ionic step 769 -------------------------------------------
RANDOM_SEED = 599167370 531300 0
--------------------------------------- Ionic step 770 -------------------------------------------
RANDOM_SEED = 599167370 531990 0
--------------------------------------- Ionic step 771 -------------------------------------------
RANDOM_SEED = 599167370 532680 0
--------------------------------------- Ionic step 772 -------------------------------------------
RANDOM_SEED = 599167370 533370 0
--------------------------------------- Ionic step 773 -------------------------------------------
RANDOM_SEED = 599167370 534060 0
--------------------------------------- Ionic step 774 -------------------------------------------
RANDOM_SEED = 599167370 534750 0
--------------------------------------- Ionic step 775 -------------------------------------------
RANDOM_SEED = 599167370 535440 0
--------------------------------------- Ionic step 776 -------------------------------------------
RANDOM_SEED = 599167370 536130 0
--------------------------------------- Ionic step 777 -------------------------------------------
RANDOM_SEED = 599167370 536820 0
--------------------------------------- Ionic step 778 -------------------------------------------
--------------------------------------------
Iteration 778( 1) number of electron 511.9999960 magnetization
--------------------------------------------
Iteration 778( 2) number of electron 511.9999960 magnetization
--------------------------------------------
Iteration 778( 3) number of electron 511.9999960 magnetization
--------------------------------------------
Iteration 778( 4) number of electron 512.0000019 magnetization
--------------------------------------------
Iteration 778( 5) number of electron 512.0000019 magnetization
--------------------------------------------
Iteration 778( 6) number of electron 512.0000020 magnetization
--------------------------------------------
Iteration 778( 7) number of electron 512.0000020 magnetization
--------------------------------------------
Iteration 778( 8) number of electron 512.0000020 magnetization
--------------------------------------------
Iteration 778( 9) number of electron 512.0000020 magnetization
--------------------------------------------
Iteration 778( 10) number of electron 512.0000020 magnetization
--------------------------------------------
Iteration 778( 11) number of electron 512.0000020 magnetization
--------------------------------------------
Iteration 778( 12) number of electron 512.0000020 magnetization
--------------------------------------------
Iteration 778( 13) number of electron 512.0000020 magnetization
--------------------------------------------
Iteration 778( 14) number of electron 512.0000020 magnetization
--------------------------------------------
Iteration 778( 15) number of electron 512.0000020 magnetization
--------------------------------------------
Iteration 778( 16) number of electron 512.0000020 magnetization
--------------------------------------------
Iteration 778( 17) number of electron 512.0000020 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -9.8197181 -5.0522944 -8.3088257 -3.3932671 -5.3636804 12.8385666
in kB -11.6678216 -6.0031529 -9.8725742 -4.0318912 -6.3731427 15.2548273
external PRESSURE = -9.1811829 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.83 kB
total pressure = -2.35 kB
Total+kin. -4.259 0.299 -3.096 -4.959 -8.448 14.636
energy-cutoff : 400.00
volume of cell : 1348.40
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62794 0.35161 1.06018 5.242244 0.260375 1.467880
1.91597 10.06167 5.74300 0.055395 2.212273 2.642616
4.08321 2.89319 2.69152 1.113213 -2.899754 -0.618279
1.66259 2.84983 4.42267 0.743379 -1.382459 -0.148188
4.77511 0.68499 7.93251 2.212561 -1.575587 0.087452
2.50197 0.87107 12.87353 -1.122980 -0.164865 -0.862531
4.16242 3.10684 9.49603 2.173125 0.501120 -0.378874
1.74657 3.27571 11.17872 0.048885 1.784051 0.643209
4.54804 5.25037 0.83536 1.992510 1.130674 0.967486
2.29448 5.36210 5.99163 0.163496 1.101883 1.590955
3.84394 7.82033 2.42456 0.307897 -1.972548 1.026451
1.54338 7.55685 4.10648 -1.659255 2.619489 1.373994
4.71984 5.55881 7.81778 -1.081760 0.443843 -0.279313
2.25330 5.80769 12.81772 2.249866 -1.098309 1.813655
3.89945 8.04767 9.37642 0.258719 -2.013637 -0.601732
1.47714 8.00361 11.08198 -0.707013 0.513718 -0.572870
9.89589 0.64601 1.09982 1.182490 1.441106 -1.094295
7.47488 0.62840 6.24279 -0.931879 -0.535011 1.075225
9.18314 3.00900 2.70343 0.985504 1.102433 -2.211884
6.69876 2.85588 4.28661 2.025533 0.968722 3.402558
10.05753 0.69112 7.87663 1.094912 0.479866 -1.045280
7.68262 1.10286 12.90365 -2.936090 -2.773458 1.804174
9.42512 3.37993 9.46696 -2.078727 -2.698025 -4.723254
7.04401 3.31550 11.07867 -0.581990 0.310420 -0.763496
9.74906 5.50283 0.95354 -1.228481 -3.253068 0.471276
7.19880 5.44256 6.04581 0.799212 0.797673 0.861714
9.08203 8.00780 2.53966 -0.371375 -2.422598 0.837470
6.54751 7.85598 4.21544 -0.817377 0.537255 1.507250
9.86761 5.74392 7.53140 -0.352716 -1.137638 1.182728
7.52844 5.86459 12.61646 0.002163 -0.771016 0.204942
8.97230 8.07835 9.43707 0.977671 -0.185795 -1.513151
6.61940 8.30388 10.96374 0.667505 -1.623661 -0.100997
4.49474 4.36390 2.21667 -0.388989 0.974341 0.157825
2.28709 1.93739 5.69928 -0.403600 -0.124606 -1.118840
4.66039 1.91869 1.37715 -1.340056 1.763343 1.113572
1.89319 4.42858 4.78404 -0.356421 -1.475616 -0.937536
2.50201 2.62371 2.95222 -0.924379 0.303678 1.174316
1.15457 0.16231 0.68500 2.312568 -0.415841 -1.745876
3.84530 5.33478 13.17436 -1.671262 0.224453 -0.671243
4.51890 4.64516 9.13142 -0.290667 1.310227 -0.087839
2.53189 2.42893 12.35529 -0.409204 -0.102903 0.018360
4.49546 2.23205 8.15808 -0.803366 0.654829 0.329715
1.87256 5.00116 11.50688 -0.781632 -2.829427 -0.721861
2.60644 3.10644 9.83316 -0.993201 -0.695127 -0.243877
0.82903 9.80245 7.02753 1.269622 0.023060 -1.374719
3.76879 5.08196 6.56692 -0.330718 -0.251637 0.186550
4.00882 9.39804 2.25082 -0.694070 0.852413 -2.104059
2.28586 6.81715 5.30514 0.428114 0.538763 0.779972
4.40503 6.85853 1.23128 -0.395851 -0.620906 -0.865840
1.74382 9.26685 4.37231 -0.404124 -1.862785 -0.032698
2.26429 7.35806 2.72357 1.093324 -0.160870 -2.156525
1.12106 4.88990 0.79597 -0.821708 0.666402 -1.520185
3.55785 10.25602 13.01762 -1.863637 -0.803892 -1.361679
4.08231 9.59905 9.07883 -0.262691 2.200101 -1.978637
2.28624 7.36178 12.40187 -0.843494 0.932144 -0.126266
4.54524 7.17789 8.04762 -1.121761 0.172700 1.534063
1.47055 9.69431 11.29947 0.913694 -0.803623 0.777473
2.31041 7.58407 9.68301 0.100182 0.837752 0.609884
1.24569 5.37179 7.24827 -1.204337 0.328381 -0.872620
3.49420 9.90182 6.34978 -1.930334 -0.531488 -0.535888
9.22411 4.56563 2.22545 0.559685 0.981505 -0.477892
7.51704 2.09098 5.59262 -0.973024 1.366477 -0.798819
9.86338 2.22387 1.37852 -1.437937 0.841514 1.762199
6.93807 4.48551 4.81874 -1.395455 -2.638736 -2.360778
7.67423 2.59343 3.03909 -1.059952 -0.402091 -1.224767
5.77619 9.69288 0.26903 -1.214350 1.431047 0.019136
9.06400 5.59979 13.14718 0.646220 0.226369 0.404199
9.93201 4.73097 8.81881 -0.524102 1.061762 0.244573
7.39544 2.60757 12.53534 0.481044 1.345220 -0.734188
9.98852 2.23054 8.32043 -0.509026 1.099735 0.916672
7.31871 4.92303 11.27682 -0.171883 -0.084858 0.693415
7.79863 2.91241 9.70551 2.227666 0.637281 -0.644041
6.38786 0.52685 7.55242 0.698060 -0.034976 -1.081401
8.71250 5.04567 6.57119 0.958394 0.828119 -0.160115
9.50300 9.42265 1.99953 -0.931290 0.570886 1.894838
7.22671 6.98757 5.49408 -0.631728 0.396923 -0.722972
9.49518 7.00202 1.31008 -0.362912 1.750713 -0.011592
6.49189 9.46856 4.68873 0.323568 -1.260599 0.431611
7.50763 7.86060 2.93000 0.413447 -0.134832 -1.221329
6.09619 5.01634 0.33788 -0.178873 -0.153753 -0.229218
8.82690 0.34668 -0.03165 0.712317 -0.737153 0.003077
9.30681 9.54835 8.83538 0.126093 -0.383282 1.738998
7.37050 7.36800 12.14163 -0.560902 1.528323 -0.480248
9.25049 7.12800 8.09391 1.260942 -0.070250 0.032912
7.04077 9.82551 11.38670 -0.395988 -0.421184 -1.748875
7.38831 7.84993 9.50664 -2.159986 0.893203 2.178112
6.15252 5.22127 7.27242 2.429709 0.010372 -0.838248
8.56809 10.08056 6.36874 -1.526373 -0.146665 -0.402909
5.04152 2.16489 4.16622 -0.594719 2.851137 -0.099675
5.36462 2.74031 10.82476 -1.147208 1.442180 -0.106348
4.79395 7.34908 3.88752 0.989838 -1.098405 -0.172357
4.86515 7.67623 10.89018 -0.844887 0.778012 1.028007
10.11016 2.76192 4.17736 0.469737 0.714092 2.457725
10.18407 3.21717 10.95552 2.021479 -2.036042 6.287727
9.98082 7.47678 4.04207 0.955429 -0.839242 -0.952966
9.87525 7.68818 11.04148 2.098676 0.806442 -1.389264
9.89548 1.74736 4.52240 0.206492 -0.335133 0.085422
4.62391 2.35001 5.17890 -0.183491 0.010757 -0.476869
9.99962 2.12046 11.40938 0.425520 2.088035 -0.998684
5.00292 3.29257 11.67787 -1.002044 0.493744 0.913153
9.89222 6.37026 4.16016 -0.205252 0.421250 -0.239083
4.30912 7.83711 4.75219 -0.107940 -0.910675 0.212290
9.89641 6.59091 11.06178 -0.013365 0.035809 0.349249
4.22268 8.09158 11.79837 1.474225 -1.074656 -1.551576
5.13205 1.12570 4.00624 0.096794 -1.428646 -0.229367
9.61710 3.40181 5.01310 0.602319 -0.726826 -1.081638
5.31577 1.76457 11.18617 -0.061426 -2.165788 0.458884
9.84823 3.92280 11.79926 -0.056071 -0.741423 -1.020369
4.71510 6.20203 3.69150 0.063692 1.483515 1.398953
9.43393 7.91758 4.84208 -0.157926 0.566247 1.223382
4.83055 6.55410 10.79527 0.340349 0.602147 0.816356
9.56943 8.15680 11.99082 -0.459007 -0.221626 -0.394114
-----------------------------------------------------------------------------------
total drift: 0.023214 0.017319 -0.026380
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.5068099455 eV
energy without entropy= -810.6072578817 energy(sigma->0) = -810.54029259
d Force =-0.4853585E+00[-0.160E+02, 0.150E+02] d Energy =-0.3501860E+00-0.135E+00
d Force =-0.3877062E+02[-0.467E+02,-0.308E+02] d Ewald =-0.4181645E+02 0.305E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 537510 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 779 -------------------------------------------
RANDOM_SEED = 599167370 538200 0
--------------------------------------- Ionic step 780 -------------------------------------------
RANDOM_SEED = 599167370 538890 0
--------------------------------------- Ionic step 781 -------------------------------------------
RANDOM_SEED = 599167370 539580 0
--------------------------------------- Ionic step 782 -------------------------------------------
RANDOM_SEED = 599167370 540270 0
--------------------------------------- Ionic step 783 -------------------------------------------
RANDOM_SEED = 599167370 540960 0
--------------------------------------- Ionic step 784 -------------------------------------------
RANDOM_SEED = 599167370 541650 0
--------------------------------------- Ionic step 785 -------------------------------------------
RANDOM_SEED = 599167370 542340 0
--------------------------------------- Ionic step 786 -------------------------------------------
RANDOM_SEED = 599167370 543030 0
--------------------------------------- Ionic step 787 -------------------------------------------
RANDOM_SEED = 599167370 543720 0
--------------------------------------- Ionic step 788 -------------------------------------------
RANDOM_SEED = 599167370 544410 0
--------------------------------------- Ionic step 789 -------------------------------------------
RANDOM_SEED = 599167370 545100 0
--------------------------------------- Ionic step 790 -------------------------------------------
RANDOM_SEED = 599167370 545790 0
--------------------------------------- Ionic step 791 -------------------------------------------
RANDOM_SEED = 599167370 546480 0
--------------------------------------- Ionic step 792 -------------------------------------------
RANDOM_SEED = 599167370 547170 0
--------------------------------------- Ionic step 793 -------------------------------------------
RANDOM_SEED = 599167370 547860 0
--------------------------------------- Ionic step 794 -------------------------------------------
RANDOM_SEED = 599167370 548550 0
--------------------------------------- Ionic step 795 -------------------------------------------
RANDOM_SEED = 599167370 549240 0
--------------------------------------- Ionic step 796 -------------------------------------------
RANDOM_SEED = 599167370 549930 0
--------------------------------------- Ionic step 797 -------------------------------------------
RANDOM_SEED = 599167370 550620 0
--------------------------------------- Ionic step 798 -------------------------------------------
RANDOM_SEED = 599167370 551310 0
--------------------------------------- Ionic step 799 -------------------------------------------
RANDOM_SEED = 599167370 552000 0
--------------------------------------- Ionic step 800 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: -22.81531 0.50617 -13.55259 -0.80203 8.36682 3.44736
in kB -27.11728 0.60162 -16.10802 -0.95325 9.94443 4.09738
external pressure = -14.21 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 6.45 kB
total pressure = -7.76 kB
Total+kin. -22.299 8.222 -9.194 -1.273 9.186 3.701
volume of cell : 1348.00
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
4.77490 0.33289 1.02511 -0.006642 1.901243 1.061115
2.43833 0.44295 6.08595 -0.692473 2.596440 3.101194
4.01402 2.81204 2.59749 0.297739 0.102200 1.129033
1.57697 2.89341 4.41601 0.566825 -0.939119 1.940186
4.80626 0.71491 7.98324 1.654136 0.761416 -3.434684
2.57469 0.92340 12.80591 -2.736900 -0.452043 0.834630
4.13968 3.21287 9.54085 -1.741569 -0.609756 -0.191112
1.66381 3.35175 11.14127 0.487172 -0.725634 0.082817
4.64686 5.16598 0.89053 -1.393189 -1.082983 -1.560283
2.30461 5.46776 5.96818 -3.772954 -1.541508 -0.376343
3.90103 7.67659 2.40471 -0.607197 1.402166 0.212560
1.54737 7.72835 4.11469 -0.779676 -0.231166 -0.824760
4.78111 5.54952 7.73884 -1.325987 0.238782 0.056287
2.22239 5.81837 12.79062 2.880608 -2.333847 0.572618
3.98237 8.06249 9.33975 -0.288474 0.867132 1.867431
1.55763 8.15732 11.00901 -0.610286 -0.571884 -1.929130
9.90084 0.55586 1.08111 0.282380 -1.756725 0.229368
7.40112 0.49204 6.25533 0.526203 0.942585 -0.793905
9.14233 3.01218 2.60477 -1.457761 -2.346298 2.097826
6.81273 2.95800 4.42980 -2.287579 -1.941824 -1.575308
10.03699 0.66806 7.78548 -1.125460 0.918568 0.758632
7.74156 1.08042 12.80668 -1.530960 -0.640409 -1.894436
9.32970 3.16957 9.38049 2.043334 2.106642 0.516078
6.89735 3.48666 11.03702 0.207360 -1.933119 -2.190842
9.75136 5.41710 0.98316 0.915180 -0.658168 0.107159
7.32298 5.51380 5.94923 -1.431050 -0.495045 -0.377621
9.12678 7.92005 2.54541 -2.252101 -0.845570 0.902294
6.54156 7.80383 4.07790 0.758830 0.094885 -0.334852
9.83133 5.64621 7.59764 1.189416 -0.432819 1.668171
7.54059 5.97128 12.58227 0.001707 0.098761 1.642098
8.99712 8.00615 9.24643 2.685637 1.703282 -0.252801
6.69241 8.27551 11.02510 -1.464553 -0.179000 -1.035041
4.27999 4.35672 2.23735 0.488324 1.463276 -0.790967
2.43282 2.08740 5.64936 -1.064335 -1.928836 0.108197
4.28320 1.98840 1.19855 0.981222 -1.972037 0.423304
1.78060 4.42458 4.76391 0.241121 2.714568 1.745001
2.47183 2.79832 3.12470 0.377110 -1.387520 -2.612134
0.71242 9.73548 0.36921 0.565402 1.305443 -1.510937
3.89656 5.38218 13.09024 -1.830604 0.379705 -0.076837
4.40707 4.75894 9.13501 0.803908 0.665307 -0.923524
2.44996 2.47655 12.37728 -0.173807 0.532996 -0.323716
4.48888 2.27570 8.25930 0.504072 -0.204255 -0.388450
1.75081 4.99156 11.45681 -0.033867 -1.623203 0.044429
2.47572 3.00697 9.72350 0.634064 0.550856 1.072062
0.75619 9.95023 6.97909 3.470377 0.029210 -2.499482
3.71421 5.04279 6.53072 1.958958 0.531435 1.295197
4.16107 9.38249 2.18177 -0.293602 -1.835236 -1.649096
2.17393 6.92803 5.34328 1.476969 0.062965 0.713934
4.35814 6.71047 1.13273 -0.202411 2.990878 1.604562
1.79261 9.30378 4.48813 -0.674718 -0.550384 -1.384296
2.25330 7.48408 2.64564 0.761010 0.004977 0.138598
1.06903 4.67680 0.68760 -0.895736 1.600273 -0.707708
3.52762 10.22932 13.00163 1.442789 -0.758782 0.037865
4.07298 9.65913 8.90142 -0.237534 -2.298924 3.259743
2.12005 7.32253 12.26327 0.585484 0.460930 1.876635
4.49264 7.14927 8.12427 0.709047 -1.571721 -1.416559
1.65300 9.75493 11.19566 0.529795 1.313188 1.073241
2.38075 7.81556 9.64042 0.736634 -0.347419 -0.264721
1.12419 5.39895 7.14632 -0.020893 -0.127689 -0.135309
3.39078 9.83713 6.46163 -0.145121 0.850327 -0.295275
9.36923 4.52018 2.30652 0.442173 3.197085 -1.455212
7.29894 2.05562 5.71158 0.524412 -0.023336 -0.299287
9.46298 2.11061 1.32281 0.695836 -1.240285 -1.311105
6.97348 4.50060 4.72324 0.394197 1.898789 0.791002
7.51948 2.78656 2.94112 1.359473 -0.514764 0.318315
5.86370 9.86911 0.21600 -1.071447 1.087838 0.287717
9.11400 5.79268 13.11956 -1.362532 -0.683615 -0.436229
9.77701 4.76245 9.03991 -0.331765 0.293237 -1.703456
7.60900 2.68262 12.25226 0.634389 -2.619722 2.225004
9.85950 2.25594 8.19097 0.171581 -1.208379 -1.221981
7.24545 5.04651 11.27225 0.099811 0.896432 0.196609
7.77647 3.04438 9.62677 -3.207359 0.301162 1.271570
5.94016 10.22921 7.20382 -1.085098 -0.074314 0.058440
8.73668 5.12310 6.53075 1.483488 -0.643537 -0.075429
9.35052 9.44122 2.19033 0.255739 3.097527 -2.239249
7.25541 7.00838 5.36414 -0.225282 0.241262 -0.483443
9.69174 6.97215 1.36469 -0.022725 0.066371 -0.345212
6.52512 9.34238 4.61765 -0.070774 0.689604 0.982256
7.42620 7.83404 2.68677 0.943349 -1.036499 0.436295
6.12998 4.90300 0.31494 1.056803 0.138849 -0.315016
8.71596 10.27838 12.98044 0.301773 1.261812 0.608049
9.24232 9.55301 8.73526 -0.093060 0.018596 1.072050
7.27085 7.56899 12.33374 1.271032 -1.675652 1.303906
9.36156 7.17423 7.91812 0.186421 -0.954335 -0.294639
6.69296 9.85391 11.18084 1.870224 3.345701 1.432513
7.49867 7.80213 9.70095 -1.433511 -0.471845 -0.226724
6.25324 5.21437 7.14513 -0.641336 0.639851 0.646413
8.50217 9.96016 6.33967 -1.966641 0.207613 -1.255292
5.05417 2.42355 4.05550 0.126565 0.009673 1.089949
5.12815 2.81739 11.00940 1.400951 0.398794 0.143386
4.79598 7.22116 3.93734 1.477035 -0.302147 0.041521
4.95222 7.83811 10.95211 -1.311993 -0.855016 -1.051132
10.09628 2.56388 4.12475 -0.607251 -0.291839 -0.155889
10.20619 2.91030 10.97562 -0.444168 0.344158 0.197651
-0.23124 7.24355 4.17706 -0.135422 0.168534 0.492327
10.08653 7.89556 10.73547 -1.013185 -1.190161 -0.405964
10.09449 1.44862 4.25917 -0.392044 0.745613 0.080919
4.38183 2.51783 4.99181 0.933816 -0.471014 -1.215455
10.15988 1.82826 11.14178 0.428431 -0.143951 0.156833
4.74368 3.23209 11.93308 -0.561097 0.547029 0.318030
9.75955 6.48075 4.41133 0.623618 -0.053147 -0.441034
4.66985 7.60436 4.98074 -1.237377 -0.207642 -0.522871
9.96997 6.89116 11.19978 0.016117 0.517030 -0.118179
4.46593 8.34737 11.78738 -0.130888 0.595371 -0.056706
5.29461 1.38055 3.81293 -0.220696 -0.630406 0.658321
9.34529 3.06873 4.79269 1.104831 -0.530917 0.409574
5.22668 1.74708 11.25379 0.042374 0.008789 -0.514340
9.54085 3.36010 11.75254 0.780365 -0.034684 -0.323446
4.80696 6.11753 3.88810 0.034249 0.062067 0.496282
9.69257 8.09626 4.93022 -0.390343 0.450197 0.017641
4.83409 6.81266 11.32859 -0.016953 -0.476240 -0.507807
9.57363 8.63812 11.33758 -0.371475 0.236951 0.820387
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = -811.99163340 eV
ML energy without entropy= -811.99163340 ML energy(sigma->0) = -811.99163340
RANDOM_SEED = 599167370 552690 0
mean value of Nose-termostat : 1.000 mean value of : 527.833
mean temperature /<1/S> : 527.833
--------------------------------------- Ionic step 801 -------------------------------------------
RANDOM_SEED = 599167370 553380 0
--------------------------------------- Ionic step 802 -------------------------------------------
RANDOM_SEED = 599167370 554070 0
--------------------------------------- Ionic step 803 -------------------------------------------
RANDOM_SEED = 599167370 554760 0
--------------------------------------- Ionic step 804 -------------------------------------------
RANDOM_SEED = 599167370 555450 0
--------------------------------------- Ionic step 805 -------------------------------------------
RANDOM_SEED = 599167370 556140 0
--------------------------------------- Ionic step 806 -------------------------------------------
RANDOM_SEED = 599167370 556830 0
--------------------------------------- Ionic step 807 -------------------------------------------
RANDOM_SEED = 599167370 557520 0
--------------------------------------- Ionic step 808 -------------------------------------------
RANDOM_SEED = 599167370 558210 0
--------------------------------------- Ionic step 809 -------------------------------------------
RANDOM_SEED = 599167370 558900 0
--------------------------------------- Ionic step 810 -------------------------------------------
RANDOM_SEED = 599167370 559590 0
--------------------------------------- Ionic step 811 -------------------------------------------
RANDOM_SEED = 599167370 560280 0
--------------------------------------- Ionic step 812 -------------------------------------------
RANDOM_SEED = 599167370 560970 0
--------------------------------------- Ionic step 813 -------------------------------------------
RANDOM_SEED = 599167370 561660 0
--------------------------------------- Ionic step 814 -------------------------------------------
RANDOM_SEED = 599167370 562350 0
--------------------------------------- Ionic step 815 -------------------------------------------
RANDOM_SEED = 599167370 563040 0
--------------------------------------- Ionic step 816 -------------------------------------------
RANDOM_SEED = 599167370 563730 0
--------------------------------------- Ionic step 817 -------------------------------------------
RANDOM_SEED = 599167370 564420 0
--------------------------------------- Ionic step 818 -------------------------------------------
RANDOM_SEED = 599167370 565110 0
--------------------------------------- Ionic step 819 -------------------------------------------
RANDOM_SEED = 599167370 565800 0
--------------------------------------- Ionic step 820 -------------------------------------------
RANDOM_SEED = 599167370 566490 0
--------------------------------------- Ionic step 821 -------------------------------------------
RANDOM_SEED = 599167370 567180 0
--------------------------------------- Ionic step 822 -------------------------------------------
RANDOM_SEED = 599167370 567870 0
--------------------------------------- Ionic step 823 -------------------------------------------
RANDOM_SEED = 599167370 568560 0
--------------------------------------- Ionic step 824 -------------------------------------------
RANDOM_SEED = 599167370 569250 0
--------------------------------------- Ionic step 825 -------------------------------------------
RANDOM_SEED = 599167370 569940 0
--------------------------------------- Ionic step 826 -------------------------------------------
RANDOM_SEED = 599167370 570630 0
--------------------------------------- Ionic step 827 -------------------------------------------
RANDOM_SEED = 599167370 571320 0
--------------------------------------- Ionic step 828 -------------------------------------------
RANDOM_SEED = 599167370 572010 0
--------------------------------------- Ionic step 829 -------------------------------------------
RANDOM_SEED = 599167370 572700 0
--------------------------------------- Ionic step 830 -------------------------------------------
RANDOM_SEED = 599167370 573390 0
--------------------------------------- Ionic step 831 -------------------------------------------
RANDOM_SEED = 599167370 574080 0
--------------------------------------- Ionic step 832 -------------------------------------------
--------------------------------------------
Iteration 832( 1) number of electron 512.0000020 magnetization
--------------------------------------------
Iteration 832( 2) number of electron 512.0000020 magnetization
--------------------------------------------
Iteration 832( 3) number of electron 512.0000020 magnetization
--------------------------------------------
Iteration 832( 4) number of electron 512.0000097 magnetization
--------------------------------------------
Iteration 832( 5) number of electron 512.0000095 magnetization
--------------------------------------------
Iteration 832( 6) number of electron 512.0000096 magnetization
--------------------------------------------
Iteration 832( 7) number of electron 512.0000096 magnetization
--------------------------------------------
Iteration 832( 8) number of electron 512.0000096 magnetization
--------------------------------------------
Iteration 832( 9) number of electron 512.0000096 magnetization
--------------------------------------------
Iteration 832( 10) number of electron 512.0000096 magnetization
--------------------------------------------
Iteration 832( 11) number of electron 512.0000096 magnetization
--------------------------------------------
Iteration 832( 12) number of electron 512.0000096 magnetization
--------------------------------------------
Iteration 832( 13) number of electron 512.0000096 magnetization
--------------------------------------------
Iteration 832( 14) number of electron 512.0000096 magnetization
--------------------------------------------
Iteration 832( 15) number of electron 512.0000096 magnetization
--------------------------------------------
Iteration 832( 16) number of electron 512.0000096 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -13.7320906 -21.8712660 -10.8855973 -10.0855925 18.6676547 6.1140782
in kB -16.2453054 -25.8740935 -12.8778537 -11.9314338 22.0841648 7.2330623
external PRESSURE = -18.3324175 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.97 kB
total pressure = -11.37 kB
Total+kin. -9.488 -19.041 -5.569 -12.104 22.235 7.499
energy-cutoff : 400.00
volume of cell : 1354.31
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.77847 0.42691 0.97375 -0.078403 0.665209 2.777924
2.38369 0.54079 6.15415 -0.035138 -0.504222 -0.342843
3.91931 2.93753 2.61278 0.570678 0.735364 0.640134
1.58395 2.78958 4.44671 0.611707 1.641240 0.906112
4.81513 0.79619 7.96863 0.464087 -0.693859 -1.983055
2.56326 0.86207 12.81506 2.116318 -0.130208 0.315927
4.08803 3.32073 9.56973 1.051427 0.971035 -0.240492
1.74576 3.22109 11.26968 0.448110 -0.657247 -0.883979
4.60227 5.30021 0.83064 0.932906 -0.670833 1.078729
2.09565 5.52986 5.98430 -1.282870 -1.400327 -0.554750
3.84515 7.70554 2.31817 0.811251 -0.428701 0.545684
1.52048 7.84441 4.10582 -0.441167 1.464525 -0.714193
4.53822 5.55110 7.57977 2.723960 -1.576753 0.903078
2.33489 5.76219 12.72380 -0.163552 -0.188996 2.434822
3.95953 7.93456 9.25668 0.076571 2.159547 -1.816556
1.59747 8.16817 10.88802 -0.457374 -1.573757 -0.692948
9.95705 0.59667 0.89944 -0.336410 -0.533762 1.356418
7.36005 0.68152 6.13133 0.744546 3.211889 -0.814721
9.24607 3.00827 2.62556 -1.341845 -0.878053 -0.142706
6.65767 2.88486 4.18736 0.408398 2.061509 1.378919
9.94755 0.67147 7.70647 -0.324040 0.307557 1.727499
7.71073 0.99859 12.83876 0.033086 -0.252627 -0.347434
9.35447 3.17736 9.35665 -0.108329 2.736617 2.493615
6.87660 3.37191 11.03573 0.453888 -0.332249 0.497373
9.75856 5.41606 0.79768 0.028263 -3.301261 0.438807
7.22284 5.55392 5.98293 1.481782 -2.634294 -2.285754
9.12545 7.92392 2.32372 -1.695963 1.735116 0.220611
6.66536 7.80492 4.10887 -0.722157 0.952930 -0.355345
9.75681 5.71662 7.58943 0.910241 -1.096117 0.181722
7.46141 5.84786 12.65354 -0.519540 -0.886173 0.420643
8.90919 8.11130 9.29620 1.634111 0.675841 -2.270947
6.48759 8.21080 11.01353 1.886500 0.758117 -0.111288
4.12031 4.55359 2.18013 0.018541 -1.376974 0.907750
2.42948 2.09092 5.71000 -1.273234 0.610770 -0.632133
4.44563 2.02823 1.34842 -0.129255 -1.041616 -0.277085
1.74112 4.43256 4.82022 -0.815944 -0.335241 -0.127625
2.34951 2.68671 3.00990 -0.076711 -0.367440 -0.475367
1.18779 0.11390 0.54675 0.772388 -1.000615 -0.308077
3.85128 5.43551 13.19388 -0.602141 -0.361121 -1.938202
4.53554 4.80834 9.05142 -0.793990 -0.173433 -0.415058
2.61389 2.38947 12.42453 -0.820595 2.050471 -0.939567
4.37631 2.21745 8.50151 0.621847 -1.015590 -2.943020
1.93842 4.79819 11.55807 -0.429464 -0.574350 -1.733860
2.55286 3.03092 9.80734 -2.866921 0.303065 1.685010
0.71086 10.03000 6.91618 1.040512 0.065968 -0.932911
3.52241 4.97197 6.49734 0.713304 0.074407 0.104297
3.87431 9.30907 2.04807 1.168137 1.532240 -2.668273
2.23242 6.99565 5.26868 0.061962 -0.929943 1.741153
4.44794 6.89366 0.97713 -0.643259 1.543694 1.127918
1.80236 9.48400 4.36092 -0.538330 -1.030988 0.790925
2.26701 7.38027 2.70610 -0.183260 0.095035 -0.233101
1.02337 4.69906 0.53768 -0.591926 1.511585 -0.222727
3.67223 10.32009 12.82442 0.210355 -0.414204 0.670569
4.23863 9.56014 8.82587 0.043116 -1.916214 0.849603
2.09037 7.28606 12.28610 0.036704 1.662893 -1.124253
4.26702 7.06438 7.89512 -0.133735 2.326573 0.848265
1.91191 9.77303 11.11670 -1.065890 -1.626131 -0.513938
2.36792 7.71384 9.46541 -0.962639 0.324723 1.573492
1.08232 5.39409 7.28526 0.062038 0.770672 -1.279374
3.41246 10.04645 6.31363 0.473795 -0.030822 1.573279
9.39040 4.58302 2.21510 0.127633 0.566890 -1.023982
7.40877 2.26362 5.48107 0.342203 -2.858082 1.236299
9.88296 2.11540 1.35730 -1.128781 1.886319 0.351195
6.78537 4.49884 4.72379 0.149897 1.006290 0.103663
7.62009 2.55299 2.90635 0.911755 0.825243 -1.093984
6.41908 0.37838 0.70644 -1.583207 -0.847009 0.109904
9.03919 5.51158 13.03483 -0.552851 0.490301 0.128681
9.70524 4.73752 8.87020 0.001244 -0.866776 1.359346
7.58913 2.49963 12.28634 -0.225970 1.199248 -0.518065
9.60203 2.21758 8.16082 1.182787 -1.735396 -2.084327
7.04980 4.98938 11.27583 0.195642 0.860473 1.869639
7.75269 3.15429 9.71287 0.431550 -0.679281 -0.883186
6.33567 0.91925 7.32618 -1.113812 -0.942729 1.296994
8.72363 5.04839 6.54704 -1.276010 0.574808 -1.173236
9.29159 9.57694 1.91796 -0.175488 -2.705511 0.659362
7.45525 7.06573 5.40732 -1.047463 0.355272 -1.159480
9.52291 6.95413 1.05338 0.034184 2.028593 0.709917
6.61738 9.45512 4.58879 -0.840027 -2.658743 -1.545963
7.45161 7.72526 2.63752 1.294159 -0.061499 0.674382
6.15415 4.85553 0.52680 0.407051 0.516969 -1.518707
8.77053 10.36923 12.88185 -0.466623 0.510247 -0.355142
9.27607 9.65724 8.77420 -0.226309 -0.381063 -0.296390
7.12343 7.42366 12.33460 0.456631 -0.338016 -0.536551
9.36272 7.23547 7.91092 -0.804672 0.844221 1.295089
6.84187 9.79648 11.24175 -0.542813 0.076366 0.641647
7.30469 7.98629 9.57523 0.043605 -0.793587 0.643892
6.13215 5.43700 7.11982 -1.682292 0.079580 0.830685
8.39272 10.07548 6.22036 0.217032 -0.326212 0.196749
4.88326 2.39182 4.12428 1.852818 0.552800 -3.566229
5.16655 2.82341 10.87331 0.065063 -0.415982 3.540405
4.86672 7.24313 3.82191 0.590721 0.106512 1.203642
4.77314 7.77959 10.86631 0.622748 -3.749864 -0.224473
10.07924 2.54889 4.18213 0.585487 -3.736972 -0.962977
10.27855 2.85269 11.05522 0.049385 0.851669 -2.249940
9.95595 7.78454 3.97004 3.017343 -3.347944 -3.414147
10.12974 7.67709 10.60994 1.292297 -0.580198 -2.245894
9.76949 1.32415 4.27579 1.311869 3.005117 -0.484876
4.44009 2.61969 5.02959 -0.952993 0.310269 1.955170
10.25898 1.79671 11.19178 0.114814 -1.330831 -0.035830
4.68611 3.04413 11.88507 0.563602 0.259061 -0.801392
9.76186 6.79858 4.38227 -0.073482 -0.488995 0.038873
4.41219 7.77126 4.70290 -0.060646 -0.207792 -0.473753
0.15145 6.35014 10.62185 -0.597733 0.996878 0.544926
4.19311 8.20618 11.63986 -0.692252 0.873732 0.971762
4.93346 1.34147 3.86353 -0.255405 -0.857992 0.516534
9.60126 2.89435 5.04198 -1.105937 1.140247 1.553752
5.17738 1.71611 10.97435 0.012649 0.212482 -0.526503
9.61860 3.22295 11.81690 -0.151627 0.665432 0.582162
4.71559 6.14980 4.06063 0.303409 0.772870 -0.382837
9.37259 8.41773 4.45218 -2.263384 3.413754 2.873882
4.81667 6.62891 11.19182 -0.230866 1.930314 -0.844289
9.80986 7.94669 11.55120 -1.301152 -0.020995 2.612606
-----------------------------------------------------------------------------------
total drift: 0.002232 -0.005038 -0.032297
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.2849788173 eV
energy without entropy= -811.3090397535 energy(sigma->0) = -811.29299913
d Force = 0.1279141E+01[-0.155E+02, 0.180E+02] d Energy = 0.7781689E+00 0.501E+00
d Force =-0.2790186E+02[ 0.686E+02,-0.124E+03] d Ewald =-0.5328712E+02 0.254E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 574770 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 833 -------------------------------------------
RANDOM_SEED = 599167370 575460 0
--------------------------------------- Ionic step 834 -------------------------------------------
RANDOM_SEED = 599167370 576150 0
--------------------------------------- Ionic step 835 -------------------------------------------
RANDOM_SEED = 599167370 576840 0
--------------------------------------- Ionic step 836 -------------------------------------------
RANDOM_SEED = 599167370 577530 0
--------------------------------------- Ionic step 837 -------------------------------------------
RANDOM_SEED = 599167370 578220 0
--------------------------------------- Ionic step 838 -------------------------------------------
RANDOM_SEED = 599167370 578910 0
--------------------------------------- Ionic step 839 -------------------------------------------
RANDOM_SEED = 599167370 579600 0
--------------------------------------- Ionic step 840 -------------------------------------------
RANDOM_SEED = 599167370 580290 0
--------------------------------------- Ionic step 841 -------------------------------------------
RANDOM_SEED = 599167370 580980 0
--------------------------------------- Ionic step 842 -------------------------------------------
--------------------------------------------
Iteration 842( 1) number of electron 512.0000096 magnetization
--------------------------------------------
Iteration 842( 2) number of electron 512.0000096 magnetization
--------------------------------------------
Iteration 842( 3) number of electron 512.0000096 magnetization
--------------------------------------------
Iteration 842( 4) number of electron 511.9999963 magnetization
--------------------------------------------
Iteration 842( 5) number of electron 511.9999963 magnetization
--------------------------------------------
Iteration 842( 6) number of electron 511.9999961 magnetization
--------------------------------------------
Iteration 842( 7) number of electron 511.9999961 magnetization
--------------------------------------------
Iteration 842( 8) number of electron 511.9999961 magnetization
--------------------------------------------
Iteration 842( 9) number of electron 511.9999961 magnetization
--------------------------------------------
Iteration 842( 10) number of electron 511.9999962 magnetization
--------------------------------------------
Iteration 842( 11) number of electron 511.9999961 magnetization
--------------------------------------------
Iteration 842( 12) number of electron 511.9999961 magnetization
--------------------------------------------
Iteration 842( 13) number of electron 511.9999961 magnetization
--------------------------------------------
Iteration 842( 14) number of electron 511.9999961 magnetization
--------------------------------------------
Iteration 842( 15) number of electron 511.9999961 magnetization
--------------------------------------------
Iteration 842( 16) number of electron 511.9999961 magnetization
--------------------------------------------
Iteration 842( 17) number of electron 511.9999961 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -20.3687188 -19.6429931 -14.3942978 -4.1868482 -2.9516013 0.5972484
in kB -24.0395376 -23.1830229 -16.9884158 -4.9413955 -3.4835344 0.7048836
external PRESSURE = -21.4036588 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.80 kB
total pressure = -13.61 kB
Total+kin. -16.589 -14.752 -9.475 -4.690 -2.954 0.815
energy-cutoff : 400.00
volume of cell : 1357.53
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.77028 0.53458 1.08834 2.691861 -0.335532 -3.414637
2.38929 0.56561 6.14957 -0.882366 -1.893886 0.716844
3.96266 2.96597 2.65513 -1.225985 -0.497961 -1.262839
1.55074 2.89910 4.56437 -0.303500 0.321758 -3.044180
4.85320 0.81986 7.93781 -0.584852 -0.152017 -0.832760
2.64138 0.82764 12.88223 0.938714 0.827864 0.333194
4.10330 3.27598 9.68350 -1.729283 -1.465854 -1.873737
1.66072 3.15098 11.23158 0.571598 -0.088151 3.474970
4.63764 5.29890 0.83282 -3.720779 0.877932 -1.213586
2.13845 5.55388 5.94326 -0.288384 1.409811 1.470932
3.89237 7.75834 2.34858 -1.649189 1.769251 0.922498
1.53362 7.84847 4.07443 0.119193 0.309654 0.533840
4.60829 5.61700 7.62274 -1.540751 -0.137602 1.718534
2.22751 5.76774 12.74677 2.625156 1.237152 -3.274590
3.91989 8.07494 9.24675 -1.106280 -1.590364 1.039154
1.54200 8.15440 10.88131 -1.778887 -0.802003 1.869400
9.98963 0.54017 0.94925 0.506514 2.321321 -2.161237
7.38734 0.82078 6.11045 1.192884 -6.506468 -1.165216
9.26176 2.99639 2.60518 -0.992218 -1.108743 0.411383
6.75880 3.00237 4.21465 0.402209 -1.101481 -0.641810
9.91720 0.71523 7.71089 0.903691 1.211546 -1.902364
7.75578 1.07153 12.81336 -3.118005 -2.114593 0.741027
9.36143 3.26685 9.37505 -0.526364 -2.545203 -0.711351
6.92020 3.35169 10.98594 0.957517 0.170672 0.350429
9.67672 5.36790 0.80242 -0.487254 0.543548 1.554531
7.19585 5.49778 5.92970 0.611894 2.508378 -1.274209
9.12912 7.99841 2.34946 0.885904 -1.599763 0.637985
6.62977 7.78531 4.03621 0.817416 2.152088 0.380019
9.82481 5.68704 7.55496 -3.857178 1.675123 0.775859
7.47143 5.82484 12.61374 -0.340826 -0.268206 1.617295
8.99434 8.23844 9.25956 -1.537733 -2.176800 -0.225587
6.51309 8.21693 11.03655 0.301622 -0.449433 0.824770
4.23668 4.54253 2.18424 -0.343799 -1.590402 1.380981
2.38327 2.11315 5.68833 0.284213 0.161586 0.593848
4.39130 2.04316 1.30806 -0.722856 2.605486 1.532914
1.63529 4.51109 4.89559 -0.902319 -1.992990 -1.521256
2.26312 2.76680 2.95107 1.625491 0.323235 1.979185
0.66470 9.67482 0.17498 2.782523 0.556838 -1.672930
3.79298 5.49570 13.09303 1.493907 0.323781 1.388461
4.43608 4.74777 9.08726 -0.069972 1.213219 -1.349356
2.60836 2.41690 12.42903 -1.477166 -0.939791 0.325369
4.27452 2.31117 8.29902 1.283041 -0.519494 0.809735
1.96824 4.70930 11.53791 -0.760011 1.247266 -0.231145
2.46669 2.87354 9.93992 2.588210 0.053216 -3.344241
0.68071 9.96013 6.88025 0.817432 0.734767 -0.676381
3.64110 5.16281 6.37509 0.670166 -0.645125 1.177399
3.90675 9.37819 1.85552 -0.315246 -3.354388 4.124871
2.25864 7.02129 5.30880 -0.190436 0.254933 -0.161411
4.38196 6.89152 1.11988 0.839016 -0.928906 -1.488680
1.85909 9.43751 4.42280 -0.450734 0.213530 0.268887
2.22906 7.49783 2.62871 1.221512 0.100761 0.235657
0.90831 4.93099 0.41990 -2.074444 -1.303614 3.247153
3.77938 10.38172 12.90614 -2.400691 -0.407472 -1.154788
4.24604 9.54768 8.79893 0.576376 2.281652 -0.029327
1.97436 7.33867 12.24905 0.968762 -1.083600 0.408621
4.15927 7.15664 7.95904 1.116493 -1.516190 -1.039302
1.90691 9.70548 11.20882 -0.468851 -0.054979 -0.598048
2.30545 7.70100 9.55943 0.848571 0.518233 -0.995535
1.03287 5.55539 7.19488 1.635060 -0.103781 -0.767754
3.34606 10.00950 6.43901 0.728892 0.433210 0.368542
9.30128 4.61679 2.26079 0.841319 -0.576703 -1.119798
7.53055 2.22680 5.51698 -1.158106 3.754516 -2.531272
9.86814 2.11925 1.31166 -0.695485 1.024657 0.719851
6.75929 4.59906 4.57344 0.502411 0.525034 1.356888
7.57790 2.60261 2.81538 1.473188 0.975555 0.611469
6.35801 0.28290 0.65108 0.462749 0.787904 -0.628119
8.99137 5.42475 13.08961 -0.548589 0.217129 -0.138657
9.67994 4.74493 8.88751 0.666534 1.378635 -0.353275
7.67887 2.58540 12.28692 -0.471731 0.809775 -0.724390
9.64702 2.32271 7.97065 0.581144 0.308244 1.816261
7.10540 5.02568 11.28291 -0.304365 -2.329637 -1.224988
7.75652 2.92333 9.61719 -0.612109 0.911030 0.659045
6.39722 0.82774 7.34470 -1.914096 -0.030152 1.553240
8.68771 5.10081 6.45357 0.727275 -0.000445 0.246485
9.44664 9.49365 1.84554 -0.786948 -1.907433 3.825364
7.27609 7.15055 5.42230 -0.038404 -3.496491 -0.158041
9.53014 6.94645 1.11175 -0.241808 0.908655 0.670776
6.57728 9.30801 4.65751 -0.520954 2.922727 0.340412
7.57229 7.77592 2.61624 -2.585319 -0.406306 1.543026
6.06388 4.86727 0.37585 2.268262 -0.427838 -1.060021
8.75655 10.46473 12.95281 -0.692208 -0.139018 -0.990718
9.27913 9.73991 8.74169 0.004785 0.111623 0.509510
7.20244 7.38077 12.37807 -0.195881 1.593198 -1.477723
9.13956 7.20429 7.97258 1.437248 -1.336614 -0.312624
6.72229 9.80805 11.23650 0.693896 2.239903 2.060111
7.37428 8.06053 9.67925 1.198235 -0.679347 -0.816147
6.11418 5.49140 7.14305 1.051469 -0.680924 -0.392355
8.44032 10.11466 6.12232 -0.159540 0.080527 1.131299
5.04495 2.35163 4.02653 0.074557 2.491507 -0.028301
5.16276 2.81558 11.08208 0.897298 0.330746 0.701240
4.91315 7.21876 3.78772 0.538709 -2.017889 -0.482309
4.76032 7.66413 10.82823 0.969341 -1.355051 -0.255175
10.08116 2.47499 4.27599 0.072752 0.559609 -1.498401
10.17567 2.94633 11.04611 0.542640 2.432020 -1.214561
10.00160 7.78127 3.99490 -0.120616 0.729204 0.291194
10.04231 7.66554 10.66301 2.047101 1.047067 -3.174092
10.05987 1.32489 4.26611 -0.123377 1.553264 0.320190
4.54132 2.70751 4.92007 -0.210655 -0.306890 0.719903
9.93551 2.05859 11.51107 -0.206156 -2.659206 0.349531
4.95909 3.32225 12.07273 -0.533622 -0.461277 -0.795689
9.75406 6.87244 4.58569 0.092022 0.132331 -0.704300
4.47591 7.30011 4.77817 -0.340613 0.470049 0.246937
0.11891 6.39493 10.58500 -0.428363 -0.080629 0.228407
4.13845 8.11647 11.58276 -0.139089 0.430990 0.769514
5.14048 1.30383 3.98802 -0.265805 -1.720101 0.074366
9.42141 2.98409 5.02277 0.662949 -0.765500 -0.094262
5.16576 1.70993 11.24818 -0.125728 0.572155 -0.086271
9.78527 3.60304 11.84816 -0.227401 0.532338 -0.581933
5.01320 6.05544 3.67190 -0.348158 1.755618 -0.105583
9.68290 8.61584 4.71061 -0.041172 -0.675697 -0.897191
4.70900 6.54019 11.04323 0.026464 1.236203 -0.449355
9.53810 7.72720 11.55687 -0.977268 0.140013 2.365168
-----------------------------------------------------------------------------------
total drift: -0.021742 -0.007897 0.000666
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.7182148351 eV
energy without entropy= -810.7825543258 energy(sigma->0) = -810.73966133
d Force =-0.7779752E+00[-0.159E+02, 0.143E+02] d Energy =-0.5667640E+00-0.211E+00
d Force =-0.3120103E+02[-0.326E+02,-0.299E+02] d Ewald =-0.4195253E+02 0.108E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 581670 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 843 -------------------------------------------
RANDOM_SEED = 599167370 582360 0
--------------------------------------- Ionic step 844 -------------------------------------------
RANDOM_SEED = 599167370 583050 0
--------------------------------------- Ionic step 845 -------------------------------------------
RANDOM_SEED = 599167370 583740 0
--------------------------------------- Ionic step 846 -------------------------------------------
RANDOM_SEED = 599167370 584430 0
--------------------------------------- Ionic step 847 -------------------------------------------
RANDOM_SEED = 599167370 585120 0
--------------------------------------- Ionic step 848 -------------------------------------------
RANDOM_SEED = 599167370 585810 0
--------------------------------------- Ionic step 849 -------------------------------------------
RANDOM_SEED = 599167370 586500 0
--------------------------------------- Ionic step 850 -------------------------------------------
RANDOM_SEED = 599167370 587190 0
--------------------------------------- Ionic step 851 -------------------------------------------
RANDOM_SEED = 599167370 587880 0
--------------------------------------- Ionic step 852 -------------------------------------------
RANDOM_SEED = 599167370 588570 0
--------------------------------------- Ionic step 853 -------------------------------------------
RANDOM_SEED = 599167370 589260 0
--------------------------------------- Ionic step 854 -------------------------------------------
RANDOM_SEED = 599167370 589950 0
--------------------------------------- Ionic step 855 -------------------------------------------
--------------------------------------------
Iteration 855( 1) number of electron 511.9999961 magnetization
--------------------------------------------
Iteration 855( 2) number of electron 511.9999961 magnetization
--------------------------------------------
Iteration 855( 3) number of electron 511.9999961 magnetization
--------------------------------------------
Iteration 855( 4) number of electron 511.9999957 magnetization
--------------------------------------------
Iteration 855( 5) number of electron 511.9999957 magnetization
--------------------------------------------
Iteration 855( 6) number of electron 511.9999957 magnetization
--------------------------------------------
Iteration 855( 7) number of electron 511.9999957 magnetization
--------------------------------------------
Iteration 855( 8) number of electron 511.9999956 magnetization
--------------------------------------------
Iteration 855( 9) number of electron 511.9999956 magnetization
--------------------------------------------
Iteration 855( 10) number of electron 511.9999956 magnetization
--------------------------------------------
Iteration 855( 11) number of electron 511.9999957 magnetization
--------------------------------------------
Iteration 855( 12) number of electron 511.9999957 magnetization
--------------------------------------------
Iteration 855( 13) number of electron 511.9999957 magnetization
--------------------------------------------
Iteration 855( 14) number of electron 511.9999957 magnetization
--------------------------------------------
Iteration 855( 15) number of electron 511.9999957 magnetization
--------------------------------------------
Iteration 855( 16) number of electron 511.9999957 magnetization
--------------------------------------------
Iteration 855( 17) number of electron 511.9999957 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -19.5702907 -22.6219072 -4.6120097 -8.3995309 17.9022812 -3.4961476
in kB -23.0993406 -26.7012456 -5.4436791 -9.9141922 21.1305440 -4.1265970
external PRESSURE = -18.4147551 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.43 kB
total pressure = -10.99 kB
Total+kin. -15.730 -18.928 1.700 -10.702 21.291 -3.546
energy-cutoff : 400.00
volume of cell : 1357.40
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.83219 0.54196 1.03515 -1.097795 -0.949967 -0.007714
2.33375 0.52409 6.20876 2.395728 1.834636 -0.721088
3.93758 2.91280 2.72219 2.151934 1.259549 -0.891542
1.54479 2.90704 4.40175 -0.904033 0.346380 4.419914
4.89968 0.85347 7.82638 -0.843585 -2.643924 4.331987
2.66866 0.79557 12.86499 1.681328 0.268193 -0.567661
4.10424 3.20155 9.60872 0.751997 1.014239 -0.513008
1.67313 3.15730 11.27243 -0.024008 -0.639697 -1.454959
4.48862 5.33313 0.77508 0.498254 -0.957721 0.440040
2.14277 5.62882 5.97391 -0.027231 -0.582629 -2.089488
3.87363 7.77014 2.34350 -0.186835 3.082733 -0.021304
1.58020 7.93862 4.08577 -1.253827 -0.810259 0.969829
4.62272 5.57434 7.67005 0.237835 1.960424 -1.094054
2.18211 5.77250 12.67224 1.374668 0.845920 -2.057582
3.86573 8.11186 9.33614 1.984367 0.989976 -0.641411
1.41629 8.11453 11.03431 2.148587 1.991642 1.176098
10.09940 0.66351 0.99576 -2.946126 -0.478738 -1.081484
7.39251 0.72082 6.17089 0.440268 1.426976 -1.515916
9.24447 3.12056 2.59897 -0.753068 -5.056220 0.025207
6.81094 3.12034 4.19493 -1.052886 -1.689177 1.888763
9.99928 0.86298 7.70178 -0.498743 -0.594776 2.004343
7.67110 1.13046 12.82904 1.892601 -2.661508 1.617146
9.29756 3.30403 9.31590 0.469552 1.081690 0.783280
7.06710 3.44415 11.01535 -3.178346 -1.602734 1.678519
9.60358 5.39930 0.80131 2.769630 1.921274 1.182810
7.23147 5.55386 5.82633 -1.431957 0.488497 1.710920
9.15999 7.98044 2.42536 -2.359875 0.204613 1.058264
6.55846 7.94307 4.07186 -0.253794 -0.560313 -1.558357
9.69465 5.85482 7.48408 2.158535 -3.774010 0.316447
7.48748 5.81007 12.58821 -0.719915 1.190249 0.514400
8.98497 8.30735 9.22571 0.237900 0.216068 -0.808811
6.70775 8.22455 11.05790 -2.588630 0.444855 -0.064992
4.27216 4.48718 2.17491 -0.401894 -0.581520 0.204769
2.33053 2.08740 5.61541 -0.047067 -1.074916 1.044013
4.34038 2.04318 1.38859 -0.368788 0.053939 -0.134955
1.52976 4.44407 4.92899 0.428507 1.964350 0.925592
2.36238 2.85938 3.10044 1.714303 -0.600155 -3.338566
0.71188 9.70785 0.10997 0.175231 0.228511 1.660297
3.68823 5.44606 13.13755 1.359217 -0.096799 0.276783
4.42855 4.76955 9.02742 -0.732641 -1.653006 1.049812
2.47082 2.37329 12.47264 -0.004372 0.287578 0.294949
4.49485 2.29054 8.31158 -0.274382 1.388058 -0.175824
1.83421 4.77812 11.38810 0.050322 1.239611 1.241894
2.52559 2.87272 9.86837 -0.103073 0.124376 0.288834
0.69416 10.05210 6.93644 1.540064 -0.491402 -0.499221
3.66541 5.21838 6.37024 -0.390486 -0.597397 0.990811
4.02281 9.42152 1.94397 0.095998 -1.831959 1.620505
2.46458 7.05495 5.13673 -1.015269 -1.206659 1.454253
4.40003 6.93033 1.11183 -0.011644 -1.674927 -2.471753
1.75549 9.51475 4.45593 -0.445451 -0.467518 0.184849
2.24002 7.68641 2.66111 0.936013 -0.518326 -1.503348
0.92029 4.95111 0.42755 -3.468868 -0.702161 2.824707
3.78083 10.20300 12.93145 -1.732788 1.324964 -0.433760
4.33503 9.70293 8.94736 -0.944286 -0.582531 -1.257698
2.14475 7.39191 12.32973 -0.593776 -1.018298 -0.194204
4.23150 7.16834 8.03302 0.373899 -0.963151 -0.313642
1.81440 9.73516 11.21144 -0.872965 -1.046133 -0.477411
2.31663 7.79523 9.75524 0.372646 -0.443011 -1.902690
1.04079 5.79678 7.14746 -1.735730 -0.143984 0.589075
3.43280 9.95714 6.45117 -2.898615 0.263268 -1.762016
9.39506 4.58072 2.21124 0.785780 5.099185 -1.641284
7.44390 2.23849 5.53301 -0.380463 0.710295 -1.030784
9.76002 2.27351 1.22651 0.633860 -0.778497 1.144396
6.84033 4.72596 4.52974 -0.008432 -2.058563 -0.997416
7.63547 2.81342 2.85778 0.782044 -0.059340 -0.798766
6.37757 0.41699 0.67597 0.480628 0.257923 -0.159390
8.66132 4.77769 -0.32406 -1.973697 0.766328 -1.082131
9.71957 4.81319 8.84450 -0.344041 1.130759 -1.399495
7.69689 2.65474 12.41300 -0.691276 2.222060 -2.427349
9.91766 2.38634 8.16335 -0.119406 0.023177 -1.057980
7.18337 5.05446 11.14055 1.034993 1.315245 1.427941
7.68439 2.98562 9.60893 1.123398 0.000986 -1.126691
6.42322 0.80840 7.44603 1.506126 -0.539392 -0.672619
8.69811 5.13209 6.36924 1.169554 0.640193 0.465805
9.37573 9.52819 1.96325 0.493245 0.816827 0.218346
7.15404 7.03037 5.24275 1.082700 0.850244 1.528615
9.48740 7.05221 1.14767 0.291446 -2.473288 -0.873339
6.47708 9.47065 4.65468 0.073343 0.099522 0.035523
7.50268 7.67003 2.71682 0.992549 1.210348 0.553146
6.01500 4.89599 0.25211 -0.462976 0.245145 -0.263917
8.42503 9.98958 -0.42813 -1.154995 0.306364 -0.790691
9.30164 9.87360 8.80288 -0.158127 -0.907866 -1.060772
7.35097 7.50944 12.45110 0.519918 -1.552916 -1.542402
9.12840 7.18202 8.02508 -0.396497 2.940941 0.050342
6.63380 9.84605 11.34088 1.267063 1.035362 0.759168
7.42977 8.03155 9.59614 0.003881 0.179388 0.874724
6.13373 5.34952 7.05372 0.354113 0.229283 -0.037736
8.46037 10.22687 6.23822 -0.515776 -0.616847 -0.133266
5.09884 2.42501 4.12512 -1.172875 0.289038 0.300866
5.20524 2.94166 11.07615 0.807311 -0.108803 0.481507
4.95303 7.20905 3.65394 -1.304972 0.548416 1.621361
4.92335 7.68177 10.79436 -0.192545 0.244077 1.812071
10.12996 2.56054 4.08750 -0.656997 0.662716 -0.113881
10.11771 3.00454 10.92834 1.311930 0.125677 0.984838
-0.21779 7.42585 4.23817 1.381772 -3.158251 -2.487034
10.03769 7.80445 10.61869 -3.004276 2.165593 1.611086
10.14705 1.48410 3.92381 -0.165494 -0.465156 0.476386
4.60646 2.78350 5.07770 0.361088 -0.220402 -0.589876
9.89299 1.99471 11.28828 0.328587 -0.360911 -0.293456
4.68117 3.23784 12.04143 0.742837 -0.049978 -0.959041
9.93001 6.50828 4.20996 0.312598 2.578999 0.000861
4.21005 7.27848 4.50173 1.136212 0.020253 0.027344
10.15860 6.80878 10.33877 0.120760 -2.533225 0.091279
4.31147 8.11997 11.66357 0.909486 -0.211726 -0.767490
5.14546 1.30150 4.22028 -0.046868 0.828204 -0.293117
9.52974 2.89805 4.97398 0.534729 -0.581235 -0.435514
5.37303 1.84572 11.15986 -0.510849 -0.026364 -0.099178
9.78378 3.58053 11.81191 -0.384897 0.302695 -0.443585
5.07681 6.12719 3.52473 0.176609 0.013860 -0.099669
9.67227 8.29203 4.82377 -1.169389 0.809583 1.519917
4.83603 6.60684 11.01705 -0.006863 -0.162805 -0.353912
9.25578 7.95591 11.50363 2.016406 -0.524118 -1.165701
-----------------------------------------------------------------------------------
total drift: -0.010111 0.026046 0.002695
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.9157015773 eV
energy without entropy= -810.9797223811 energy(sigma->0) = -810.93704185
d Force = 0.8063165E-01[-0.158E+02, 0.160E+02] d Energy = 0.1974867E+00-0.117E+00
d Force =-0.1526846E+02[-0.284E+02,-0.210E+01] d Ewald =-0.1314524E+02-0.212E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 590640 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 856 -------------------------------------------
RANDOM_SEED = 599167370 591330 0
--------------------------------------- Ionic step 857 -------------------------------------------
RANDOM_SEED = 599167370 592020 0
--------------------------------------- Ionic step 858 -------------------------------------------
RANDOM_SEED = 599167370 592710 0
--------------------------------------- Ionic step 859 -------------------------------------------
RANDOM_SEED = 599167370 593400 0
--------------------------------------- Ionic step 860 -------------------------------------------
RANDOM_SEED = 599167370 594090 0
--------------------------------------- Ionic step 861 -------------------------------------------
RANDOM_SEED = 599167370 594780 0
--------------------------------------- Ionic step 862 -------------------------------------------
RANDOM_SEED = 599167370 595470 0
--------------------------------------- Ionic step 863 -------------------------------------------
RANDOM_SEED = 599167370 596160 0
--------------------------------------- Ionic step 864 -------------------------------------------
RANDOM_SEED = 599167370 596850 0
--------------------------------------- Ionic step 865 -------------------------------------------
--------------------------------------------
Iteration 865( 1) number of electron 511.9999957 magnetization
--------------------------------------------
Iteration 865( 2) number of electron 511.9999957 magnetization
--------------------------------------------
Iteration 865( 3) number of electron 511.9999957 magnetization
--------------------------------------------
Iteration 865( 4) number of electron 511.9999942 magnetization
--------------------------------------------
Iteration 865( 5) number of electron 511.9999942 magnetization
--------------------------------------------
Iteration 865( 6) number of electron 511.9999940 magnetization
--------------------------------------------
Iteration 865( 7) number of electron 511.9999942 magnetization
--------------------------------------------
Iteration 865( 8) number of electron 511.9999941 magnetization
--------------------------------------------
Iteration 865( 9) number of electron 511.9999942 magnetization
--------------------------------------------
Iteration 865( 10) number of electron 511.9999942 magnetization
--------------------------------------------
Iteration 865( 11) number of electron 511.9999942 magnetization
--------------------------------------------
Iteration 865( 12) number of electron 511.9999941 magnetization
--------------------------------------------
Iteration 865( 13) number of electron 511.9999942 magnetization
--------------------------------------------
Iteration 865( 14) number of electron 511.9999941 magnetization
--------------------------------------------
Iteration 865( 15) number of electron 511.9999942 magnetization
--------------------------------------------
Iteration 865( 16) number of electron 511.9999942 magnetization
--------------------------------------------
Iteration 865( 17) number of electron 511.9999942 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -15.3360104 -26.3330343 -36.2266914 -10.3732278 -8.5020185 6.0716941
in kB -18.1265403 -31.1245750 -42.8184751 -12.2607332 -10.0490399 7.1764954
external PRESSURE = -30.6898635 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.69 kB
total pressure = -23.00 kB
Total+kin. -10.811 -24.865 -33.323 -12.827 -9.544 6.960
energy-cutoff : 400.00
volume of cell : 1355.53
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.86433 0.48875 1.04701 -3.554095 1.753162 0.732259
2.42766 0.58569 6.20032 -0.195056 -0.463256 0.717493
3.99490 2.96086 2.66837 -0.815954 -0.481025 0.017189
1.57398 2.90854 4.50098 1.548586 -0.061611 -1.510847
4.97750 0.72254 8.02124 -1.947463 2.018247 -3.433637
2.59954 0.83729 12.77367 -1.094647 0.261118 1.324800
4.10068 3.26150 9.52983 1.017247 -0.757155 -0.269184
1.71092 3.15630 11.19036 0.118074 3.108360 0.628893
4.55181 5.22521 0.80158 -1.267921 -0.216937 -2.274205
2.09378 5.62711 5.99879 -1.139941 -0.560470 0.341383
3.96445 7.85320 2.22348 -1.557628 -1.821584 0.852312
1.54527 7.93593 4.12443 1.256998 -2.659416 -0.978194
4.59076 5.55307 7.68371 0.752374 1.750387 0.856437
2.16242 5.76576 12.65824 2.045507 -0.919406 0.906118
3.95601 8.13542 9.32254 -1.963469 -3.055534 1.959855
1.42996 8.21445 11.04737 1.700007 -3.188834 -2.455338
9.92799 0.64235 0.95516 1.602427 -1.215884 0.310535
7.47188 0.77732 6.11990 -2.866781 -0.084621 0.150216
9.17447 3.13246 2.51347 -0.345313 1.525304 3.056426
6.77121 3.09912 4.29212 -1.138807 -0.883112 -2.981659
9.98120 0.87112 7.73331 1.423112 0.324962 -0.283496
7.66701 1.21803 12.86937 -0.977036 -0.432614 0.174509
9.38731 3.44578 9.28001 -1.144319 -3.078768 1.559024
6.95687 3.41013 10.96394 0.001729 0.727816 -0.868295
9.64595 5.46439 0.70270 -1.470492 1.413644 0.951429
7.25907 5.62097 5.89556 -2.052715 -0.720482 -1.399548
9.04406 7.96208 2.47606 1.647453 -0.199205 -1.445273
6.53876 7.98015 4.10736 -0.120753 -0.265268 2.282857
9.70932 5.86444 7.47916 0.405983 2.016223 -0.908931
7.43236 5.87012 12.52522 -3.271009 1.632798 -2.171142
8.94917 8.28358 9.25039 -0.093362 0.371877 0.099489
6.59627 8.24966 11.07930 0.780674 1.188667 0.848443
4.19357 4.51439 2.20917 0.735197 0.790777 -0.378384
2.41340 2.12773 5.70788 -0.257782 0.511823 -0.520587
4.43613 2.07895 1.34404 -0.140574 -0.831399 0.048620
1.56242 4.48975 4.93100 -0.133548 0.353554 0.489673
2.37469 2.80685 2.96881 -0.310913 -0.186841 1.824736
0.76881 9.71345 0.25624 -1.818740 1.341448 -0.434369
3.73018 5.32608 13.11719 -0.543142 0.342527 0.008138
4.36936 4.83597 9.20950 0.185038 0.401409 -2.444879
2.53555 2.41372 12.36370 0.128236 -0.325417 0.975615
4.56798 2.31873 8.25223 -0.092704 -0.371547 0.387222
1.69712 4.93515 11.34004 0.376690 -2.305241 0.531287
2.54519 2.93807 9.86247 0.399811 -0.225860 -1.705190
1.25484 0.38069 7.33852 -0.770049 -0.371942 -0.083803
3.57481 5.18336 6.46019 0.773700 -0.976324 1.361227
4.09520 9.50151 2.12493 0.392544 -1.138159 -1.207142
2.39654 7.02018 5.28383 -0.822278 1.661386 -1.063126
4.43466 6.85728 0.81193 -0.702880 2.277970 2.744182
1.64479 9.48273 4.50194 0.174006 1.044217 0.776478
2.26168 7.61549 2.62723 1.814551 0.538488 0.319371
0.91846 4.90891 0.53440 0.019793 -0.356415 -0.972995
3.58164 10.22795 13.01103 2.362446 0.495852 0.711458
4.24058 9.63467 8.94763 0.707600 1.372597 0.854332
2.06685 7.33386 12.35131 -0.259537 2.068483 -1.062957
4.22185 7.14674 8.08267 1.491044 -1.424302 -1.275641
1.69930 9.81476 11.04723 0.113754 0.788767 1.927423
2.33074 7.82084 9.60409 -0.288375 0.647238 1.894909
0.99924 5.85226 7.25371 0.644883 -1.009907 -1.306168
3.37765 9.93289 6.51054 0.964555 0.726941 0.620747
9.42050 4.76059 2.15252 -0.642476 -2.392925 0.375426
7.33444 2.24951 5.51000 1.325524 0.114142 0.988555
9.66133 2.20227 1.36348 1.245328 -1.762457 -2.911512
6.82467 4.65276 4.57508 0.945804 2.445387 1.621826
7.57698 2.79245 2.83588 0.317844 0.555562 0.872426
6.42800 0.53828 0.83766 1.292102 -0.513884 -2.336170
8.81679 5.55767 13.02412 6.809777 -0.995077 3.130663
9.54806 4.86518 8.66927 0.523519 1.149167 1.714134
7.64764 2.78888 12.34966 -0.319445 -1.182983 -0.269113
10.00037 2.49741 8.11073 -0.675983 -1.933029 -0.874293
7.27391 5.08779 11.07870 -1.048247 -1.201686 0.496877
7.74360 3.06053 9.54019 1.055293 0.154569 0.483736
6.45535 0.75388 7.40566 0.372567 -0.580603 0.259673
8.70933 5.19183 6.37582 1.399496 -0.015977 0.013493
9.22063 9.53480 1.95841 0.297086 -0.188246 0.292852
7.32664 7.14266 5.40261 -1.072000 1.391678 -1.184808
9.43247 7.04529 1.14129 -0.298944 -0.048072 -0.230456
6.43814 9.55747 4.66182 -0.140655 -1.710553 -1.231557
7.48963 7.78127 2.84068 -0.144070 0.150056 -0.734822
6.02046 4.84199 0.15104 -1.482579 -0.121091 1.075859
8.30840 10.01092 -0.45492 1.470057 0.069940 -0.211921
9.25175 9.82440 8.77611 -0.077099 0.561090 -0.629500
7.48587 7.50737 12.28004 -1.502786 -0.314379 -0.356466
9.21968 7.35631 7.95323 -0.030070 -0.726952 -0.508618
6.76772 9.90743 11.38130 -0.601844 0.202597 0.485060
7.40838 8.03592 9.70356 -0.367729 0.044083 -0.993227
6.15114 5.37940 7.07307 -1.491295 0.058804 0.956513
8.42560 10.11831 6.21865 2.937135 0.528032 1.606333
5.00032 2.59359 4.14512 0.977436 -1.419185 0.765096
5.18180 2.79984 10.92877 0.286239 0.605442 1.504188
4.96405 7.14254 3.68836 -0.667999 2.282073 -0.532356
4.86357 7.73712 10.94082 -1.183865 -0.061822 -0.153327
10.16477 2.52514 4.04967 -0.503003 0.252741 -1.643088
10.24651 3.07658 10.95326 -1.937687 -0.406611 -1.607893
-0.13725 7.22973 4.15785 -0.082053 -1.151084 -1.524109
9.97480 7.85124 10.68767 -0.034057 1.211651 0.988965
10.07070 1.42373 3.98888 0.269217 0.290967 0.014276
4.67660 2.88716 5.16371 -0.539316 0.306478 -0.474142
9.88776 2.05118 11.25780 0.349238 1.093473 -0.098136
4.80495 3.14657 11.94566 0.076621 -0.099138 -1.001290
-0.07981 6.06339 4.24295 -0.227727 1.959115 -0.144395
4.28077 7.20993 4.57979 0.508025 -0.889316 -0.748466
9.89703 6.78125 10.61468 0.690764 -1.028267 0.105848
4.29068 8.30592 11.73288 0.485930 -0.622025 -0.468476
5.11696 1.47342 4.28372 -0.393858 0.668258 -0.459188
9.58403 2.85401 4.86698 -0.746689 0.393798 1.501419
5.06505 1.70221 10.96430 0.580296 0.000771 0.090810
9.81661 3.93505 11.47867 -0.271601 -0.345524 0.898240
5.22473 6.21776 3.18575 -0.020118 -0.840768 0.997059
9.63541 7.96225 4.78085 -0.562460 0.130659 1.154837
4.65552 6.63588 11.07375 0.398724 0.842266 0.121925
9.52903 8.05038 11.70875 -0.002488 0.224730 -1.010621
-----------------------------------------------------------------------------------
total drift: -0.027383 0.003384 -0.011768
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.9350419505 eV
energy without entropy= -811.0199520471 energy(sigma->0) = -810.96334532
d Force = 0.1999032E+00[-0.172E+02, 0.176E+02] d Energy = 0.1934037E-01 0.181E+00
d Force = 0.1396307E+03[ 0.966E+02, 0.183E+03] d Ewald = 0.1494305E+03-0.980E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 597540 0
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 866 -------------------------------------------
RANDOM_SEED = 599167370 598230 0
--------------------------------------- Ionic step 867 -------------------------------------------
RANDOM_SEED = 599167370 598920 0
--------------------------------------- Ionic step 868 -------------------------------------------
RANDOM_SEED = 599167370 599610 0
--------------------------------------- Ionic step 869 -------------------------------------------
RANDOM_SEED = 599167370 600300 0
--------------------------------------- Ionic step 870 -------------------------------------------
RANDOM_SEED = 599167370 600990 0
--------------------------------------- Ionic step 871 -------------------------------------------
RANDOM_SEED = 599167370 601680 0
--------------------------------------- Ionic step 872 -------------------------------------------
RANDOM_SEED = 599167370 602370 0
--------------------------------------- Ionic step 873 -------------------------------------------
RANDOM_SEED = 599167370 603060 0
--------------------------------------- Ionic step 874 -------------------------------------------
RANDOM_SEED = 599167370 603750 0
--------------------------------------- Ionic step 875 -------------------------------------------
--------------------------------------------
Iteration 875( 1) number of electron 511.9999942 magnetization
--------------------------------------------
Iteration 875( 2) number of electron 511.9999942 magnetization
--------------------------------------------
Iteration 875( 3) number of electron 511.9999942 magnetization
--------------------------------------------
Iteration 875( 4) number of electron 511.9999987 magnetization
--------------------------------------------
Iteration 875( 5) number of electron 511.9999987 magnetization
--------------------------------------------
Iteration 875( 6) number of electron 511.9999989 magnetization
--------------------------------------------
Iteration 875( 7) number of electron 511.9999988 magnetization
--------------------------------------------
Iteration 875( 8) number of electron 511.9999987 magnetization
--------------------------------------------
Iteration 875( 9) number of electron 511.9999987 magnetization
--------------------------------------------
Iteration 875( 10) number of electron 511.9999987 magnetization
--------------------------------------------
Iteration 875( 11) number of electron 511.9999987 magnetization
--------------------------------------------
Iteration 875( 12) number of electron 511.9999987 magnetization
--------------------------------------------
Iteration 875( 13) number of electron 511.9999987 magnetization
--------------------------------------------
Iteration 875( 14) number of electron 511.9999987 magnetization
--------------------------------------------
Iteration 875( 15) number of electron 511.9999987 magnetization
--------------------------------------------
Iteration 875( 16) number of electron 511.9999987 magnetization
--------------------------------------------
Iteration 875( 17) number of electron 511.9999987 magnetization
--------------------------------------------
Iteration 875( 18) number of electron 511.9999987 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -17.7407809 -30.4891952 -24.2492194 -3.1514486 1.8769418 8.2458912
in kB -21.0404841 -36.1600443 -28.7594620 -3.7376034 2.2260443 9.7795888
external PRESSURE = -28.6533301 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.89 kB
total pressure = -20.77 kB
Total+kin. -13.626 -28.707 -19.969 -4.851 2.335 10.986
energy-cutoff : 400.00
volume of cell : 1350.91
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.77872 0.54950 1.02975 2.695755 0.346633 1.741163
2.48274 0.69675 6.23020 -0.204414 -2.635709 -0.702504
3.99621 2.94612 2.63444 -0.422557 1.576117 -0.070998
1.66369 2.94063 4.49512 -2.141132 1.427700 -0.647047
4.91710 0.80561 7.99852 3.098719 -0.093092 0.077406
2.58659 0.91060 12.88266 -0.423619 -0.128492 -1.599779
4.12206 3.27545 9.54845 0.332518 -0.183749 -0.554145
1.70482 3.27609 11.13925 -0.121670 -2.062854 1.619102
4.51422 5.25469 0.69568 -0.626650 0.603540 -0.047228
2.11206 5.63108 6.03262 1.242046 -0.436533 -0.024494
3.92146 7.83362 2.21160 3.119156 -0.507780 0.947832
1.60948 7.82600 4.07453 -0.280852 2.209117 0.458397
4.62246 5.59057 7.75960 0.193071 -2.466234 0.138778
2.26189 5.76806 12.67837 -4.967001 0.983752 0.032879
3.97260 8.05932 9.35562 1.777421 -0.170627 -1.122764
1.51293 8.07904 10.83421 -0.578037 2.979335 2.941087
9.89650 0.54437 0.96415 -1.177205 3.052478 -1.661538
7.44617 0.73191 6.09769 1.585557 1.070220 2.359068
9.14277 3.12668 2.62558 1.001992 -1.283376 -1.542090
6.73893 3.08300 4.23088 -0.120417 2.527899 1.374169
10.08369 0.86968 7.70619 -1.422428 -0.269626 -0.443619
7.63788 1.23844 12.92235 0.026899 0.615955 -0.888007
9.34226 3.39977 9.30996 -0.224599 0.645705 -0.818260
6.87889 3.40557 10.80560 1.145987 0.231475 1.882205
9.64854 5.50643 0.80334 0.691776 -1.323017 -0.724564
7.09158 5.69025 5.93499 2.826106 -0.359375 0.829149
9.10076 7.98444 2.37500 -2.672542 -1.301181 1.971812
6.49663 7.95232 4.20922 1.185713 0.073166 -0.814699
9.72406 5.90946 7.44617 -0.089210 -0.880230 1.940761
7.39059 5.94486 12.36663 1.403978 -1.881643 3.589066
8.90452 8.25699 9.19154 -1.452478 1.385727 1.568800
6.46490 8.34485 11.02927 2.691001 2.475451 -0.872352
4.31030 4.54441 2.13598 -0.841587 -1.193189 0.464558
2.43229 2.25068 5.77419 0.217958 -0.399401 -0.349065
4.46556 2.10779 1.32625 -1.089892 -0.073239 -0.070928
1.60560 4.56830 4.95470 0.235208 -2.012378 -1.563326
2.34697 2.67651 2.98504 1.599660 0.640279 0.856245
1.10720 0.05832 0.60658 2.802806 -0.032349 -0.905928
3.66940 5.31271 13.05355 4.495698 -0.497700 1.381117
4.41862 4.85666 9.21945 -0.061550 -0.394117 -0.538321
2.61411 2.50979 12.40163 -1.055643 -0.671269 -0.215963
4.59835 2.40111 8.22189 -0.138667 -0.577774 0.377381
1.64753 4.82581 11.46494 1.235387 2.808238 0.730747
2.52012 2.99767 9.77585 0.421912 -0.011801 -0.640772
1.33559 0.38149 7.32701 -0.419160 0.050269 0.835186
3.54422 5.12075 6.65522 -0.552748 -0.601433 -0.746762
4.23142 9.47119 2.12388 -0.859079 -0.811271 -1.417568
2.27717 7.06848 5.31897 1.297560 -0.522056 0.501334
4.39544 6.90655 0.88446 -0.701185 0.309527 0.599115
1.68224 9.42600 4.60945 0.530500 0.528343 -0.088223
2.39573 7.62506 2.61612 -2.153488 -0.081476 0.926439
0.97975 4.92929 0.58575 -0.710665 0.789403 -0.751730
3.76564 10.24836 12.94362 -2.523697 0.380630 -0.315502
4.40773 9.64894 9.04139 -0.763818 -0.416028 -0.563478
2.13924 7.36895 12.26117 -0.029803 -0.451153 -1.234961
4.26976 7.06017 7.98805 -0.566857 5.772977 2.678637
1.61378 9.83932 11.17846 1.044216 -1.745366 0.820981
2.37202 7.83983 9.48602 -0.722477 -0.100561 0.281173
1.00045 5.76632 7.14697 -1.120733 -0.263438 1.265883
3.46813 9.99686 6.53676 -1.337971 0.278604 -1.024326
9.52100 4.65556 2.21663 -0.608956 0.598595 -0.766252
7.40692 2.33563 5.49561 0.561986 -2.337831 1.390989
9.66729 2.12642 1.36552 -0.483718 0.612222 0.551447
6.75099 4.78012 4.64977 -0.097948 -1.913530 -0.551418
7.54205 2.85244 2.86673 0.512151 0.357558 -0.779024
6.45338 0.62359 0.87041 -0.985638 -0.481799 -1.295972
8.58242 5.08351 -0.36388 -1.046018 -0.012193 -0.587515
9.52066 4.93389 8.78293 1.070985 0.742014 -0.152984
7.51729 2.73709 12.19959 0.494825 -1.321166 0.451216
9.95919 2.47820 8.09341 -0.204829 -1.017551 -0.268220
7.20900 4.99468 11.10743 -0.633360 0.368675 -0.634967
7.69828 3.18491 9.44572 0.566913 -0.998820 -0.632413
6.54152 0.60575 7.49517 -1.343326 0.714521 -0.595091
8.66146 5.24059 6.46767 -1.793612 0.393614 -1.725464
9.15336 9.50404 1.93540 0.260156 0.141274 1.145526
7.35365 7.24416 5.44552 -1.434117 -0.888397 0.506862
9.34393 7.06500 1.06027 0.273816 0.561920 0.200026
6.42235 9.50621 4.65910 -0.580990 0.332529 -0.800064
7.50119 7.78077 2.92666 1.189594 0.120879 -0.954883
5.95458 4.85917 0.11973 1.220825 0.870699 -1.541430
8.68894 10.50278 12.88217 0.331795 0.312646 0.399460
9.10636 9.85420 8.71951 0.731576 -0.734134 0.669889
7.36024 7.49832 12.04855 0.496218 -0.513318 1.881587
9.35887 7.40993 7.93849 -0.026621 -0.767571 -1.289112
6.64710 9.95075 11.46188 -0.756894 -1.217670 -0.584608
7.27035 8.00312 9.63861 1.212626 0.798345 -1.140950
6.14042 5.46630 7.24814 0.571100 -0.233881 -0.918305
8.55155 9.95577 6.23281 -1.169951 2.451526 -0.543947
5.03545 2.62095 4.12381 -2.058453 -2.308269 -0.463979
5.19369 2.80861 10.93704 -1.062746 0.309979 0.906888
4.95317 7.17108 3.68255 -0.100787 0.848983 -0.893893
4.83593 7.78276 11.06001 -3.735559 0.114039 -1.659761
10.09271 2.64739 4.07339 2.593098 -1.409215 0.506618
10.15642 3.21039 10.95411 -0.003670 -0.123262 -0.056831
-0.09640 7.25207 4.03755 0.258140 -2.050155 -2.644984
10.00434 7.90420 10.65555 -0.934353 0.961620 0.592976
10.25492 1.54300 3.89729 -0.155634 0.490463 -0.019155
4.47608 3.00075 4.97296 0.038310 0.456073 0.500286
9.99790 2.17215 11.29591 -0.283094 0.329779 0.215660
4.84822 3.33794 11.94354 0.492201 -1.572924 -1.700887
-0.01647 6.12609 3.74368 0.059334 1.244347 0.729003
4.24202 7.01199 4.48953 0.103595 -0.521147 0.258142
10.15499 6.87863 10.94741 -0.562300 -1.214452 -0.424445
4.17321 8.41017 11.70593 0.612089 -0.259135 -0.161657
4.92227 1.47604 4.27391 0.381787 1.303170 -0.316488
9.64940 2.62172 5.05240 -0.505844 0.578657 0.581813
5.31026 1.67527 10.90070 -0.387451 1.099370 0.736491
9.77716 4.04389 11.64741 0.221974 -1.445641 -0.603169
5.46572 6.28808 3.28455 -0.618545 -0.640784 0.299882
9.54535 7.55079 4.67504 -0.290515 0.385772 1.137576
4.64981 6.75596 11.34838 0.251431 -0.457628 0.067453
9.48188 8.29980 11.60704 1.066934 0.037383 -1.233463
-----------------------------------------------------------------------------------
total drift: 0.033297 0.019206 0.017984
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.5991825261 eV
energy without entropy= -810.6738861679 energy(sigma->0) = -810.62408374
d Force =-0.2460013E+00[-0.164E+02, 0.159E+02] d Energy =-0.3358594E+00 0.899E-01
d Force = 0.1687287E+02[-0.167E+02, 0.505E+02] d Ewald = 0.3672389E+02-0.199E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 604440 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 876 -------------------------------------------
RANDOM_SEED = 599167370 605130 0
--------------------------------------- Ionic step 877 -------------------------------------------
RANDOM_SEED = 599167370 605820 0
--------------------------------------- Ionic step 878 -------------------------------------------
RANDOM_SEED = 599167370 606510 0
--------------------------------------- Ionic step 879 -------------------------------------------
RANDOM_SEED = 599167370 607200 0
--------------------------------------- Ionic step 880 -------------------------------------------
RANDOM_SEED = 599167370 607890 0
--------------------------------------- Ionic step 881 -------------------------------------------
RANDOM_SEED = 599167370 608580 0
--------------------------------------- Ionic step 882 -------------------------------------------
RANDOM_SEED = 599167370 609270 0
--------------------------------------- Ionic step 883 -------------------------------------------
RANDOM_SEED = 599167370 609960 0
--------------------------------------- Ionic step 884 -------------------------------------------
RANDOM_SEED = 599167370 610650 0
--------------------------------------- Ionic step 885 -------------------------------------------
RANDOM_SEED = 599167370 611340 0
--------------------------------------- Ionic step 886 -------------------------------------------
--------------------------------------------
Iteration 886( 1) number of electron 511.9999987 magnetization
--------------------------------------------
Iteration 886( 2) number of electron 511.9999987 magnetization
--------------------------------------------
Iteration 886( 3) number of electron 511.9999987 magnetization
--------------------------------------------
Iteration 886( 4) number of electron 511.9999900 magnetization
--------------------------------------------
Iteration 886( 5) number of electron 511.9999901 magnetization
--------------------------------------------
Iteration 886( 6) number of electron 511.9999902 magnetization
--------------------------------------------
Iteration 886( 7) number of electron 511.9999901 magnetization
--------------------------------------------
Iteration 886( 8) number of electron 511.9999901 magnetization
--------------------------------------------
Iteration 886( 9) number of electron 511.9999901 magnetization
--------------------------------------------
Iteration 886( 10) number of electron 511.9999901 magnetization
--------------------------------------------
Iteration 886( 11) number of electron 511.9999901 magnetization
--------------------------------------------
Iteration 886( 12) number of electron 511.9999901 magnetization
--------------------------------------------
Iteration 886( 13) number of electron 511.9999901 magnetization
--------------------------------------------
Iteration 886( 14) number of electron 511.9999901 magnetization
--------------------------------------------
Iteration 886( 15) number of electron 511.9999901 magnetization
--------------------------------------------
Iteration 886( 16) number of electron 511.9999901 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 1.1658175 -5.7204580 -9.0514543 -5.4241710 3.0942322 9.3797166
in kB 1.3903195 -6.8220495 -10.7944973 -6.4687064 3.6900901 11.1859733
external PRESSURE = -5.4087424 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.42 kB
total pressure = 1.01 kB
Total+kin. 6.980 -0.133 -3.822 -6.649 3.864 11.805
energy-cutoff : 400.00
volume of cell : 1343.47
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.86622 0.60168 1.07848 -0.737055 -1.531677 -0.885917
2.43671 0.71918 6.21108 -1.703320 -1.476865 0.653227
4.02424 3.02813 2.62093 -0.548620 -2.035698 0.019662
1.57629 3.04432 4.55275 2.592068 -3.167075 -1.633362
4.98543 0.83220 7.91795 -2.309475 1.055532 -0.280519
2.66628 0.94300 12.76370 -1.119152 -0.008605 2.165179
4.13567 3.22769 9.54042 0.748352 1.442466 -0.908177
1.70974 3.22775 11.08876 -1.427282 2.342701 0.348750
4.47452 5.35489 0.57832 0.618794 -3.132255 2.289218
2.13747 5.54792 6.05501 0.625593 2.541489 1.311231
3.99387 7.73461 2.22632 -1.931292 0.357344 1.526661
1.60089 7.93309 4.11333 0.529590 -1.796141 0.446608
4.66325 5.65158 7.77478 -0.731746 0.579937 -0.748597
2.15164 5.83694 12.63912 1.678922 0.532166 0.019996
3.98763 8.18085 9.28220 -1.474471 -1.331465 0.021237
1.54539 8.11850 10.77900 -0.656441 0.242211 -0.790138
9.86725 0.59043 0.85908 2.527949 0.681367 1.518603
7.47337 0.67439 6.19794 -0.282866 1.717012 -1.940214
9.24920 3.07983 2.59950 -2.545221 0.341666 0.096036
6.63769 3.10378 4.26296 1.887621 -1.197389 1.852321
10.03950 0.79000 7.72071 0.336791 1.569935 -0.220021
7.60611 1.22765 12.79326 1.351940 -1.972904 0.443086
9.32098 3.39776 9.22473 -0.681127 -0.060394 0.937646
6.84861 3.36385 10.77922 1.468119 1.104321 0.401776
9.67623 5.46653 0.77312 -1.342321 1.477229 -1.001527
7.17909 5.73224 5.96330 -1.787171 0.068374 -1.555784
9.04617 7.93260 2.38865 1.818579 1.204190 -2.640042
6.59087 7.92042 4.12704 -0.817955 0.810351 0.684048
9.73426 5.87548 7.52415 0.279389 1.543182 -2.093501
7.37815 5.82682 12.43224 2.305701 3.209321 -1.728093
8.87418 8.30658 9.15842 2.811970 -1.518924 -0.498942
6.50250 8.47620 10.84241 0.303100 -5.149112 0.601758
4.39771 4.48464 2.06343 -0.417014 1.653720 -0.790967
2.48155 2.18341 5.66090 -1.298270 2.330997 -0.024627
4.37298 2.09499 1.24305 -0.656233 1.549777 1.776205
1.53773 4.55568 4.97809 0.120823 0.356094 -1.135477
2.53336 2.58309 3.20667 -1.541348 1.953258 -0.530574
1.23769 0.14653 0.58106 -1.315538 0.437958 0.359768
3.69466 5.30521 13.05582 -1.036096 0.232464 -1.174731
4.34633 4.81411 9.10907 0.425998 -0.125696 0.849016
2.46537 2.53205 12.31701 1.062163 -1.695126 0.779080
4.74295 2.42091 8.27052 -0.090068 -0.963820 -0.144413
1.62050 4.89341 11.48565 0.376979 -1.740497 -1.477179
2.53180 3.00861 9.69311 -0.469231 -0.225377 0.312472
1.35486 0.45619 7.42993 -0.670606 -0.629846 -0.079056
3.56439 5.05724 6.69879 -0.282562 0.284650 -0.801674
4.11820 9.35147 2.03793 0.772432 0.499260 -0.923237
2.30696 7.03423 5.35099 -0.018994 -0.397861 0.041744
4.22994 6.87222 0.85132 -0.345400 2.579231 0.760716
1.79831 9.46762 4.61211 -0.719143 -0.279840 -0.683011
2.34424 7.54211 2.69097 1.381000 0.476213 -0.201040
0.99860 5.00353 0.58032 -0.505140 0.476657 -0.142704
3.70759 10.30479 12.95580 0.490221 0.544062 0.280795
4.39228 9.66627 8.91015 -0.093078 1.725305 0.055423
2.26105 7.37334 12.01258 0.303620 -2.565714 2.089071
4.36947 7.25092 7.97711 0.550067 -0.327576 0.674204
1.68792 9.63976 11.33655 0.071581 1.043981 -1.370753
2.35320 7.93620 9.34278 -0.707893 0.320094 1.004893
0.99981 5.63791 7.20723 0.627729 -0.622965 -0.293856
3.84251 0.42592 6.81330 3.178722 -0.633612 1.480018
9.44251 4.70467 2.16896 0.085843 -1.605369 0.701918
7.39840 2.18212 5.54912 -0.656317 1.360730 -0.872400
9.52931 2.16672 1.26542 0.566506 0.216481 0.488946
6.81780 4.73532 4.68924 -0.493084 -0.628215 0.311228
7.52339 2.92471 2.88273 1.587358 0.163657 0.131172
6.47792 0.64084 0.72697 -1.764327 -0.207243 1.312610
8.93130 5.56520 13.02724 -0.646615 -0.218230 -0.262790
9.63856 4.95800 8.77886 -0.427784 -1.987707 1.949491
7.63466 2.57892 12.03724 -0.238467 2.577610 -1.554204
9.90105 2.37974 8.12684 -0.078549 -0.044917 -0.835457
7.05226 5.00435 11.06092 0.096453 -1.004048 0.621028
7.64206 3.15463 9.33520 0.427975 -0.104702 0.788566
6.46004 0.63256 7.46349 2.519110 -0.608787 -0.872745
8.62337 5.39094 6.40977 3.331219 -0.772329 1.219896
9.14935 9.53393 1.96998 0.616558 0.212815 -1.268814
7.23926 7.31930 5.52193 -0.366906 -1.099554 -0.544038
9.33633 7.08038 0.98252 0.184291 -0.440668 0.777246
6.45332 9.50288 4.65294 -0.289218 -1.406656 -0.932274
7.56288 7.79008 2.84334 -2.548799 -0.614455 0.647241
5.99828 5.10258 0.15471 -0.772294 -0.896830 0.860319
9.16166 0.81189 13.13783 -0.930773 -0.777471 -1.195737
9.03219 9.85328 8.79707 0.861165 1.406701 -1.425148
7.22492 7.45104 11.95923 0.705824 -0.822121 0.456846
9.54595 7.43308 7.90802 -1.583164 0.826720 0.302529
6.37334 9.88091 11.52609 0.934731 1.735143 -0.403805
7.33634 8.04728 9.43702 -2.198380 0.726923 0.924149
6.17954 5.56698 7.21000 -0.649375 -0.581772 0.448314
8.59533 10.13573 6.12783 -0.134941 -0.300705 0.989163
4.89923 2.46792 4.15425 0.685972 -0.691226 0.383114
5.14189 2.84384 11.02723 -0.933464 0.928592 -1.305635
4.96790 7.13375 3.68613 -0.337444 3.052863 0.349011
4.76802 7.90385 10.88353 0.492966 -2.288494 -2.123724
10.13695 2.70077 4.20932 -0.449396 -0.819691 -1.219734
10.15694 3.16640 10.88563 -1.061131 -1.166873 -0.292179
-0.07846 7.21738 3.94782 0.550886 -1.570115 0.401519
10.02444 7.86425 10.51295 -0.352604 -0.452585 -1.036606
10.19420 1.54791 4.28134 -0.577260 1.644663 0.366134
4.42820 2.91515 5.03361 -0.188881 0.740687 0.003635
9.93470 2.12927 11.32745 0.287187 1.312538 -0.755452
4.66500 3.37123 11.89460 0.564036 -1.018290 -0.194604
0.02409 6.07832 3.74700 0.225406 1.500432 0.536571
4.29377 7.50652 4.52057 0.483498 -0.913455 -0.497323
9.90885 6.76117 10.41110 0.401221 0.246758 0.552254
4.43754 8.24070 11.81617 -1.076986 1.253481 1.152894
4.57974 1.36379 4.44651 1.374434 1.749447 -1.186393
9.65928 3.32996 4.99797 -0.299625 -1.032598 -0.063260
5.17696 1.76352 10.88132 -0.299760 -0.533338 1.120536
9.71152 3.94297 11.56149 0.465122 -0.597472 -0.219664
4.91918 6.09974 3.49291 0.244572 -1.681303 0.520896
9.59032 7.56742 4.62243 -0.047035 0.118236 0.460450
4.57406 6.80106 10.97755 0.928284 0.305001 -0.087474
9.54772 8.20129 11.40616 -0.192612 0.112266 1.287580
-----------------------------------------------------------------------------------
total drift: 0.009102 0.002611 0.018113
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.3446651356 eV
energy without entropy= -810.3713760229 energy(sigma->0) = -810.35356876
d Force =-0.3837090E+00[-0.173E+02, 0.165E+02] d Energy =-0.2545174E+00-0.129E+00
d Force =-0.1388080E+03[-0.136E+03,-0.141E+03] d Ewald =-0.1069946E+03-0.318E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 612030 0
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 887 -------------------------------------------
RANDOM_SEED = 599167370 612720 0
--------------------------------------- Ionic step 888 -------------------------------------------
RANDOM_SEED = 599167370 613410 0
--------------------------------------- Ionic step 889 -------------------------------------------
RANDOM_SEED = 599167370 614100 0
--------------------------------------- Ionic step 890 -------------------------------------------
RANDOM_SEED = 599167370 614790 0
--------------------------------------- Ionic step 891 -------------------------------------------
RANDOM_SEED = 599167370 615480 0
--------------------------------------- Ionic step 892 -------------------------------------------
RANDOM_SEED = 599167370 616170 0
--------------------------------------- Ionic step 893 -------------------------------------------
RANDOM_SEED = 599167370 616860 0
--------------------------------------- Ionic step 894 -------------------------------------------
RANDOM_SEED = 599167370 617550 0
--------------------------------------- Ionic step 895 -------------------------------------------
RANDOM_SEED = 599167370 618240 0
--------------------------------------- Ionic step 896 -------------------------------------------
--------------------------------------------
Iteration 896( 1) number of electron 511.9999901 magnetization
--------------------------------------------
Iteration 896( 2) number of electron 511.9999901 magnetization
--------------------------------------------
Iteration 896( 3) number of electron 511.9999901 magnetization
--------------------------------------------
Iteration 896( 4) number of electron 511.9999881 magnetization
--------------------------------------------
Iteration 896( 5) number of electron 511.9999879 magnetization
--------------------------------------------
Iteration 896( 6) number of electron 511.9999879 magnetization
--------------------------------------------
Iteration 896( 7) number of electron 511.9999880 magnetization
--------------------------------------------
Iteration 896( 8) number of electron 511.9999879 magnetization
--------------------------------------------
Iteration 896( 9) number of electron 511.9999879 magnetization
--------------------------------------------
Iteration 896( 10) number of electron 511.9999878 magnetization
--------------------------------------------
Iteration 896( 11) number of electron 511.9999878 magnetization
--------------------------------------------
Iteration 896( 12) number of electron 511.9999879 magnetization
--------------------------------------------
Iteration 896( 13) number of electron 511.9999879 magnetization
--------------------------------------------
Iteration 896( 14) number of electron 511.9999879 magnetization
--------------------------------------------
Iteration 896( 15) number of electron 511.9999879 magnetization
--------------------------------------------
Iteration 896( 16) number of electron 511.9999879 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 0.4543419 -11.5377960 -1.1562585 -13.5585957 -6.4605659 9.5406809
in kB 0.5450747 -13.8419137 -1.3871653 -16.2662704 -7.7507520 11.4459713
external PRESSURE = -4.8946681 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.47 kB
total pressure = 2.57 kB
Total+kin. 7.225 -5.990 6.488 -17.019 -8.441 10.838
energy-cutoff : 400.00
volume of cell : 1335.48
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.80872 0.56061 1.04289 -0.980764 1.162520 0.913756
2.32263 0.65602 6.16766 1.730946 -1.158782 -0.796957
4.01783 3.00024 2.69382 -0.582286 1.501569 -1.749576
1.68309 2.98636 4.49008 -2.265039 0.926629 -0.063223
4.98342 0.91042 7.76757 0.895515 -0.227726 2.103144
2.57546 0.92092 12.81342 -0.478588 0.043599 -0.128942
4.12730 3.20243 9.47763 0.947435 1.950533 0.966344
1.67824 3.29428 11.10769 -0.081788 -2.801745 -1.208605
4.44618 5.22999 0.68671 2.462181 3.407995 0.220261
2.15690 5.59196 6.17274 -0.682195 -1.489251 -2.503174
3.91922 7.72292 2.28213 0.817894 0.372069 -0.043508
1.69592 7.82588 4.19159 -1.554819 0.366286 -2.155236
4.59577 5.71328 7.77725 0.250652 0.173693 0.329770
2.18643 5.81291 12.63289 0.080211 0.560078 -1.828580
3.95552 8.22292 9.20590 -1.266574 2.604040 -0.551817
1.55631 8.12334 10.84534 -0.815926 -0.093229 -2.561168
9.87205 0.61769 0.93091 0.935813 1.285059 -0.696826
7.45210 0.78810 6.11544 -0.323714 0.241951 -2.451642
9.23155 3.07630 2.54317 -2.313291 1.416035 -0.623342
6.72156 3.13350 4.29974 0.221102 1.241742 -2.411537
10.00053 0.87010 7.64636 0.807076 0.836047 -0.688000
7.68926 1.21240 12.69495 -1.281769 -2.080025 0.678130
9.20452 3.36541 9.18687 -0.145156 0.182859 1.209239
6.83522 3.37452 10.78613 1.969430 1.799598 -0.686348
9.68281 5.50192 0.70559 -3.297054 0.311235 0.200320
7.19325 5.75566 5.94465 0.508192 -1.460430 1.166765
9.06743 7.94250 2.35317 -0.789029 -1.336111 1.233432
6.49970 7.85992 4.18205 0.739005 1.392218 -0.766595
9.83560 5.85359 7.53871 -2.821391 0.457078 0.241913
7.43101 5.89452 12.42138 -2.516867 0.028716 -0.660397
9.01426 8.32158 9.11718 -1.370226 0.129921 1.377857
6.52263 8.31993 10.84143 0.099098 1.452955 -0.470216
4.42904 4.60586 2.16718 -1.534135 -1.943330 0.669917
2.39660 2.18626 5.68858 -0.286966 0.082361 0.831130
4.22119 2.13665 1.33137 1.101719 -1.578004 -0.025564
1.59410 4.55692 4.95940 0.912838 0.866281 0.705198
2.44030 2.69872 3.10329 0.818342 0.884470 -0.867601
1.19520 0.18647 0.64411 -0.303539 -0.169698 0.041613
3.69750 5.42040 12.98123 0.342953 -1.086842 -0.284966
4.33467 4.86952 9.17418 0.194500 -0.227439 -0.583995
2.51381 2.45595 12.24938 -0.323330 0.065264 0.620995
4.87853 2.46017 8.27887 -0.491661 -0.182859 -1.755694
1.65266 4.85805 11.37099 0.675114 2.135629 1.448624
2.55568 2.93434 9.73491 -0.573523 0.207694 -0.150942
0.90986 10.05329 7.13865 -1.265692 0.061956 -0.668404
3.56372 5.04733 6.66845 1.346532 0.262110 0.607464
4.12566 9.36517 2.09110 0.756185 0.262042 -0.970491
2.36192 7.03910 5.46938 -0.135019 0.590595 0.186229
4.21302 6.97475 0.85732 0.465032 -2.096521 0.315596
1.74341 9.48787 4.38264 -0.104343 -0.127307 2.343412
2.35216 7.52703 2.65026 -1.169572 -0.014846 1.969166
1.00565 4.99293 0.56676 -0.074913 0.130064 -0.602922
3.26476 9.74216 -0.38829 0.461145 -0.083237 -0.384581
4.25830 9.84978 8.85584 -0.300181 -1.675907 0.262064
2.20839 7.37412 12.08251 0.782600 -2.496834 2.046708
4.42007 7.35260 7.97176 -0.082388 -2.071553 -1.476247
1.72726 9.66009 11.23151 -0.057050 1.962342 0.913649
2.31438 8.02837 9.35446 -0.175562 -0.460318 1.211264
1.13118 5.53177 7.38439 1.195571 -0.059489 -0.228707
3.86045 0.43987 6.72615 0.290309 -0.251598 -0.653579
9.44447 4.67374 2.08483 -0.015084 -0.203806 -0.090153
7.35521 2.35298 5.50508 0.909952 -2.683465 2.277181
9.57719 2.22258 1.21050 0.284495 -1.030316 -0.039045
6.77883 4.70410 4.74165 0.391158 1.697466 0.658666
7.56216 2.88891 2.87511 0.898261 0.303475 0.527239
6.37004 0.69666 0.60057 -0.323370 -0.312984 0.298190
8.81686 5.50205 12.97954 5.166942 0.393936 2.425794
9.61049 4.83948 8.78530 0.345596 2.846326 -0.770634
7.62059 2.59423 11.96968 0.916110 1.294160 -0.109035
9.78874 2.40164 8.09964 0.760761 -0.705598 -2.649170
7.14100 4.97346 11.13355 -0.657994 -0.914268 -0.988158
7.59953 3.17275 9.31088 -1.037092 -0.260002 1.034085
6.62123 0.70937 7.48780 -1.489748 -0.171961 -0.439981
8.76880 5.35024 6.36999 -0.489002 0.512070 0.346908
9.20728 9.49962 1.97694 0.183266 1.154692 -0.400223
7.25154 7.32963 5.57660 -0.296260 -0.556793 -1.443363
9.37854 7.14365 0.93351 0.282519 -1.455334 0.231030
6.41712 9.44813 4.62783 0.160905 1.437444 0.575640
7.47220 7.74197 2.79699 -0.229254 -0.208703 1.005785
6.00200 5.03315 0.15169 -1.825463 -0.141199 0.672279
9.21191 0.80159 13.10144 -0.538767 -0.496615 -0.056389
9.20262 9.92386 8.74799 -0.036103 -1.824093 0.392629
7.27893 7.41496 11.93622 0.538993 0.545041 0.669708
9.60304 7.47467 7.87195 -0.559560 -1.311455 -0.617685
6.44375 9.90015 11.35557 1.364573 -0.674985 -0.072321
7.34944 8.13416 9.41968 1.249073 0.211761 -0.083547
6.08780 5.71473 7.17949 1.316594 -1.228565 -0.677026
8.56142 10.22803 6.04596 0.747155 -0.266862 0.863473
4.99431 2.67163 4.11587 0.462646 -1.967821 1.629131
5.17743 2.83576 10.98925 -2.063382 1.316460 -1.052868
4.83812 7.14053 3.80414 0.239343 2.367397 0.201190
4.79455 7.84467 10.70311 1.502801 -1.309643 -0.616471
10.12417 2.73373 4.04414 1.363431 -1.164331 -0.024818
10.13655 3.05207 10.69071 -0.297432 -2.179597 1.297974
-0.04504 7.15493 4.05474 1.298368 -0.381535 -1.552645
10.04866 7.74414 10.54540 -0.411725 -0.852517 -0.317522
10.14478 1.57621 4.06742 -0.587317 1.535464 0.727525
4.46083 2.87284 5.08936 0.442634 -0.032382 -0.815852
9.86250 1.94109 10.83485 1.155531 1.042358 -0.167772
4.77655 3.38636 11.84904 -0.007267 -0.227196 0.169875
0.21350 6.06346 3.94303 -0.542814 0.587748 0.066173
4.11977 7.26897 4.63978 0.735925 0.323182 -0.085228
10.04720 6.59032 10.40595 0.154237 1.615547 0.324107
4.17124 8.26658 11.42037 -0.598092 0.768088 2.064390
5.13256 1.53641 4.08961 -0.465671 0.744804 0.093263
9.55754 3.36005 4.75578 0.033908 -0.930374 0.578709
5.15132 1.78134 11.11822 -0.065831 -1.175645 0.349023
9.69033 3.43492 11.60434 -0.229760 0.615498 0.271016
4.99786 6.11676 3.79680 0.228441 -2.396427 -0.450276
9.71062 7.56532 4.73989 -0.845530 0.146322 0.969939
4.91289 6.77651 10.86238 -0.662166 -0.610048 0.018836
9.68805 7.96250 11.56845 -0.227230 0.017252 -0.331109
-----------------------------------------------------------------------------------
total drift: -0.005259 -0.015874 0.003043
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.9615321690 eV
energy without entropy= -812.0860496819 energy(sigma->0) = -812.00303801
d Force = 0.1782827E+01[-0.115E+02, 0.151E+02] d Energy = 0.1616867E+01 0.166E+00
d Force = 0.1099677E+03[ 0.915E+02, 0.128E+03] d Ewald = 0.1462673E+03-0.363E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 618930 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 897 -------------------------------------------
RANDOM_SEED = 599167370 619620 0
--------------------------------------- Ionic step 898 -------------------------------------------
RANDOM_SEED = 599167370 620310 0
--------------------------------------- Ionic step 899 -------------------------------------------
RANDOM_SEED = 599167370 621000 0
--------------------------------------- Ionic step 900 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: -3.56428 8.26661 -7.22482 -5.35767 0.91759 10.21633
in kB -4.28398 9.93581 -8.68366 -6.43949 1.10287 12.27921
external pressure = -1.01 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 7.28 kB
total pressure = 6.27 kB
Total+kin. 2.994 18.134 -2.318 -7.202 0.240 12.948
volume of cell : 1333.01
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
4.77040 0.57718 1.01935 0.315223 0.475950 1.714056
2.35620 0.60249 6.11962 2.306044 -0.413027 1.608900
4.03103 3.03885 2.64648 0.601420 -0.096478 -1.146682
1.67240 2.99410 4.44226 -0.393117 0.065719 0.406712
5.05282 0.97201 7.78321 -2.825961 -2.495824 0.358942
2.57048 0.92257 12.81871 -1.333277 1.294464 -0.444640
4.15353 3.23707 9.44638 -0.115920 0.805151 1.294730
1.67056 3.32595 11.11305 -0.361894 -1.324512 -1.618626
4.47515 5.27275 0.75609 1.557578 1.779605 -1.855897
2.13302 5.59326 6.14689 1.603276 -2.547251 -0.018346
3.89044 7.75980 2.28069 0.544960 0.229386 2.923617
1.69664 7.78829 4.21479 -1.137143 0.762304 -1.019134
4.53465 5.72559 7.75385 3.080640 -0.141583 1.648817
2.18296 5.82783 12.64569 1.424909 0.585098 0.790177
3.95404 8.26293 9.17050 -2.982770 1.911188 -0.787584
1.55090 8.14713 10.84885 -0.505822 0.514018 -1.066785
9.87682 0.64881 0.96146 0.914011 -0.278186 -1.607703
7.40490 0.83407 6.08053 2.436476 -0.786521 0.670434
9.17256 3.10298 2.51985 0.801991 0.292957 -2.015173
6.74340 3.12855 4.28459 1.679215 2.717538 -0.682889
10.02008 0.91221 7.59300 1.521388 -1.143115 1.445955
7.67247 1.20089 12.65854 1.081221 -1.141293 2.020731
9.15912 3.31486 9.20467 3.125366 1.173636 -0.223957
6.84040 3.42593 10.78506 0.350891 0.120346 -0.168695
9.65804 5.46941 0.69685 -2.565774 2.002224 0.359006
7.21096 5.76899 5.97366 -1.400629 -1.613448 0.105448
9.00242 7.94712 2.34106 0.976860 -1.469425 0.557786
6.47576 7.91166 4.22189 0.414599 1.329513 -2.542971
9.83627 5.87108 7.52908 -2.163951 -0.465139 -1.138101
7.42483 5.92776 12.40472 -0.111807 -1.883975 0.834258
9.02364 8.29389 9.11348 -0.754698 0.618933 -0.125248
6.51744 8.33219 10.88849 0.870049 -1.854308 -4.038836
4.35057 4.59066 2.19011 -0.632083 -0.524435 0.042636
2.36032 2.14052 5.72207 -1.030113 2.251055 -1.749015
4.21027 2.08602 1.30142 0.705181 0.533583 1.053322
1.66592 4.57615 4.95150 0.126826 -0.246499 -0.056488
2.49032 2.80977 3.00057 -1.762313 0.356405 1.631364
1.19343 0.20666 0.66250 0.445162 -0.298673 -0.034707
3.74995 5.41477 12.97276 -0.302765 -0.048692 0.558837
4.38297 4.85348 9.20933 -0.010071 1.425576 -1.831899
2.49507 2.44703 12.18010 0.486394 -0.591940 2.072839
4.85347 2.46126 8.24694 -0.245603 1.181085 -1.522420
1.66833 4.95947 11.41561 -0.172746 -1.801006 -0.868463
2.59331 2.89146 9.72911 -1.438228 1.072825 0.337630
0.91175 10.01301 7.06763 -1.047495 0.031126 -0.265215
3.64610 5.02579 6.64910 -2.367310 0.293722 -1.133176
4.11385 9.37148 2.11310 0.671180 0.927673 -1.761242
2.38404 7.03077 5.52275 -0.275014 1.596786 -0.708448
4.27218 6.94960 0.96468 0.538922 -1.943001 -1.177323
1.69331 9.44760 4.44479 0.004485 -1.243368 0.280590
2.33133 7.51470 2.71309 -0.182826 -0.038472 0.583068
0.99211 5.00647 0.61410 1.185118 0.099537 -1.335617
3.24806 9.74561 -0.38329 0.472955 -0.799208 -0.779852
4.22781 9.84342 8.83164 0.142694 -0.444923 -0.280062
2.18324 7.35541 12.09930 0.849766 -0.727077 1.380739
4.39476 7.34776 7.94768 -0.411249 -1.430741 -1.039470
1.72740 9.71568 11.20974 -0.192716 0.381069 0.664871
2.26653 8.03951 9.38427 1.619485 -0.463184 0.018446
1.19000 5.54574 7.44772 0.599397 -0.283390 -0.958198
3.94546 0.44972 6.63048 0.774293 0.072177 0.562466
9.41857 4.69433 2.07873 -0.202914 -1.104717 1.018054
7.34749 2.32968 5.54601 0.161154 0.655347 -0.000890
9.59804 2.20076 1.16379 -0.618131 2.095346 1.833514
6.75379 4.74100 4.75122 0.550147 0.065631 0.170304
7.62027 2.89140 2.88227 -1.340026 0.086312 0.920162
6.34032 0.74034 0.56884 -0.398492 -0.816134 -0.079002
8.87070 5.47654 13.01033 1.016213 0.588209 -0.072386
9.61792 4.90549 8.77179 -0.872449 -1.388290 1.356727
7.63969 2.60731 11.96593 0.228410 1.322085 -0.562870
9.79462 2.43219 7.99021 -0.178781 1.430196 -0.325203
7.16965 5.00296 11.08388 -0.149756 0.072686 -0.127661
7.56366 3.12539 9.30225 -0.735051 0.042181 0.898118
6.59708 0.73594 7.48151 0.747932 -0.486652 -0.854177
8.72379 5.32740 6.31812 2.111992 0.549688 1.692123
9.18132 9.51617 1.98206 0.196283 0.497066 0.219785
7.25228 7.31546 5.50170 0.240892 0.023319 -0.110256
9.32653 7.13398 0.89846 0.230797 -1.204235 0.988973
6.38610 9.57142 4.61907 -0.258110 -1.699918 -0.973678
7.44753 7.72551 2.76751 -1.285646 0.246080 1.889525
5.99957 4.95122 0.14645 -1.254129 0.688406 0.442985
9.24710 0.79791 13.12249 -2.563453 -0.379000 -0.906286
9.27189 9.88509 8.73932 0.165503 -0.338950 -1.116090
7.32404 7.45731 11.96609 0.342007 0.197650 0.861350
9.58267 7.43524 7.82248 -0.941555 0.220664 -0.009153
6.57237 9.84840 11.29641 0.284123 1.387970 0.474068
7.37864 8.15192 9.35137 -0.105919 -0.001651 1.936292
6.08846 5.71329 7.17565 0.517330 -0.811171 -0.028923
9.05630 0.56380 6.37284 -2.076326 -0.720207 -0.941094
5.07180 2.73530 4.06939 -0.849372 -2.723509 -0.265022
5.13200 2.86123 10.93705 -0.211258 1.911557 -0.065656
4.84480 7.12318 3.84058 0.306181 -0.433414 0.135523
4.79737 7.82091 10.61146 1.180571 -0.461689 1.903168
10.11979 2.66547 3.97280 1.743604 2.799385 -0.252064
10.14063 2.92240 10.80959 0.660413 0.129123 -3.100451
-0.00541 7.16133 4.09014 -0.848947 -0.816254 -1.174957
10.07397 7.77440 10.51468 -1.220861 -1.522623 -0.462404
0.08349 1.39287 4.44885 -0.273768 -2.958726 0.272613
4.65613 2.83404 5.05977 -0.740023 0.554629 0.372201
10.17204 1.81501 10.81372 0.001855 0.390857 0.334621
4.68556 3.58776 11.68996 0.414833 -1.330431 -0.019574
0.10586 6.04343 4.10040 -0.117991 0.568851 -0.453785
4.26653 7.13233 4.81979 0.430095 0.252070 -1.180606
10.04929 6.61737 10.42154 0.287423 1.552354 0.225381
4.35010 8.22260 11.48991 -0.778907 1.280115 1.001623
5.17225 1.61822 4.02039 -0.227159 0.052018 -0.048674
9.59684 3.12519 4.79256 -0.362596 0.175531 0.886302
5.20185 1.79599 11.12327 -0.501763 -0.316226 0.579989
9.43419 3.33066 11.46884 -0.233767 0.500852 1.837802
5.03976 6.01021 3.65578 -0.097931 1.380258 0.179275
9.68430 7.58452 4.75678 -0.547426 0.587072 0.484256
4.46003 6.82625 10.83872 0.691000 -1.365226 -0.249433
9.55038 8.00069 11.43678 -0.020928 0.213562 0.542044
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = -812.04832080 eV
ML energy without entropy= -812.04832080 ML energy(sigma->0) = -812.04832080
RANDOM_SEED = 599167370 621690 0
mean value of Nose-termostat : 1.000 mean value of : 562.578
mean temperature /<1/S> : 562.578
--------------------------------------- Ionic step 901 -------------------------------------------
RANDOM_SEED = 599167370 622380 0
--------------------------------------- Ionic step 902 -------------------------------------------
RANDOM_SEED = 599167370 623070 0
--------------------------------------- Ionic step 903 -------------------------------------------
RANDOM_SEED = 599167370 623760 0
--------------------------------------- Ionic step 904 -------------------------------------------
RANDOM_SEED = 599167370 624450 0
--------------------------------------- Ionic step 905 -------------------------------------------
RANDOM_SEED = 599167370 625140 0
--------------------------------------- Ionic step 906 -------------------------------------------
RANDOM_SEED = 599167370 625830 0
--------------------------------------- Ionic step 907 -------------------------------------------
RANDOM_SEED = 599167370 626520 0
--------------------------------------- Ionic step 908 -------------------------------------------
RANDOM_SEED = 599167370 627210 0
--------------------------------------- Ionic step 909 -------------------------------------------
RANDOM_SEED = 599167370 627900 0
--------------------------------------- Ionic step 910 -------------------------------------------
RANDOM_SEED = 599167370 628590 0
--------------------------------------- Ionic step 911 -------------------------------------------
RANDOM_SEED = 599167370 629280 0
--------------------------------------- Ionic step 912 -------------------------------------------
RANDOM_SEED = 599167370 629970 0
--------------------------------------- Ionic step 913 -------------------------------------------
RANDOM_SEED = 599167370 630660 0
--------------------------------------- Ionic step 914 -------------------------------------------
RANDOM_SEED = 599167370 631350 0
--------------------------------------- Ionic step 915 -------------------------------------------
RANDOM_SEED = 599167370 632040 0
--------------------------------------- Ionic step 916 -------------------------------------------
RANDOM_SEED = 599167370 632730 0
--------------------------------------- Ionic step 917 -------------------------------------------
RANDOM_SEED = 599167370 633420 0
--------------------------------------- Ionic step 918 -------------------------------------------
--------------------------------------------
Iteration 918( 1) number of electron 511.9999879 magnetization
--------------------------------------------
Iteration 918( 2) number of electron 511.9999879 magnetization
--------------------------------------------
Iteration 918( 3) number of electron 511.9999879 magnetization
--------------------------------------------
Iteration 918( 4) number of electron 512.0000099 magnetization
--------------------------------------------
Iteration 918( 5) number of electron 512.0000097 magnetization
--------------------------------------------
Iteration 918( 6) number of electron 512.0000096 magnetization
--------------------------------------------
Iteration 918( 7) number of electron 512.0000099 magnetization
--------------------------------------------
Iteration 918( 8) number of electron 512.0000098 magnetization
--------------------------------------------
Iteration 918( 9) number of electron 512.0000097 magnetization
--------------------------------------------
Iteration 918( 10) number of electron 512.0000098 magnetization
--------------------------------------------
Iteration 918( 11) number of electron 512.0000098 magnetization
--------------------------------------------
Iteration 918( 12) number of electron 512.0000098 magnetization
--------------------------------------------
Iteration 918( 13) number of electron 512.0000098 magnetization
--------------------------------------------
Iteration 918( 14) number of electron 512.0000098 magnetization
--------------------------------------------
Iteration 918( 15) number of electron 512.0000098 magnetization
--------------------------------------------
Iteration 918( 16) number of electron 512.0000098 magnetization
--------------------------------------------
Iteration 918( 17) number of electron 512.0000098 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -1.8236401 -18.6232970 -19.4018348 -1.7251403 11.0285867 24.6769498
in kB -2.2038927 -22.5064961 -23.4473692 -2.0848544 13.3281901 29.8224141
external PRESSURE = -16.0525860 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.51 kB
total pressure = -8.54 kB
Total+kin. 4.898 -13.801 -16.726 -1.879 13.842 30.059
energy-cutoff : 400.00
volume of cell : 1325.74
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66691 0.70191 1.01734 2.195815 -0.141508 2.595282
2.44861 0.61470 6.02514 -1.817136 -0.701891 0.728084
3.90978 3.09211 2.63505 4.782210 0.856612 -1.080849
1.59990 2.91195 4.39332 0.249100 1.442409 2.321505
4.94560 0.95085 7.70916 0.996514 -2.459584 1.005608
2.56126 0.97156 12.84342 -1.852407 1.804479 2.216369
4.15787 3.26850 9.38368 1.486414 2.015921 -0.782164
1.70995 3.30111 11.01123 0.071597 -0.809280 2.106641
4.58015 5.35505 0.78801 -1.246713 1.195581 1.365823
2.17944 5.52706 6.06688 0.240189 -0.561011 0.567661
3.83589 7.81944 2.30515 -1.779022 0.427024 2.256280
1.52194 7.72144 4.19158 0.545928 -0.982840 -1.225275
4.57137 5.85948 7.75642 1.252315 -1.690128 0.437633
2.30634 5.81840 12.65802 -1.197308 1.392373 0.036629
3.81275 8.30658 9.30016 0.423266 -0.282533 -2.243557
1.44610 8.16976 10.88991 -0.687009 -0.916477 2.268707
9.83430 0.76596 0.94399 2.162844 -1.301711 1.252902
7.49319 0.88431 5.97057 0.548154 -1.260433 2.664086
9.15422 3.20006 2.50032 -1.385191 0.771719 -0.771660
6.69747 3.25803 4.35385 0.595353 -0.376699 -2.400636
10.10803 0.94053 7.56817 0.714614 0.248368 -2.187900
7.62861 1.19630 12.84216 -0.801319 -2.613104 -2.023824
9.31182 3.32303 9.14190 3.115117 0.840587 -0.473111
6.93943 3.43520 10.87445 0.382382 0.123762 -1.166653
9.59899 5.55530 0.75142 0.505885 1.912662 -2.329150
7.26213 5.76978 5.99693 -2.642216 1.007936 0.583098
8.88728 7.95299 2.33622 1.772523 0.262655 -0.580848
6.42509 8.05822 4.08584 1.399235 -0.454078 -1.531819
9.78316 5.86677 7.60069 -0.639448 -0.653799 -0.565588
7.43011 5.89348 12.43017 0.261364 -0.248551 1.090086
8.92632 8.35286 9.02818 0.496435 -0.518522 0.246781
6.56195 8.17103 10.84397 0.782320 2.265099 -1.435521
4.35919 4.64907 2.27312 -0.625222 -0.187120 -1.009914
2.45654 2.14847 5.61305 -1.177654 1.355483 -1.778984
4.27460 2.29936 1.20392 -0.110222 -1.067020 1.049927
1.68758 4.48899 4.91466 -0.070807 -0.114856 -0.202952
2.42385 2.87597 2.99185 -3.132081 -0.616092 0.302425
1.24708 0.09849 0.82343 -0.213912 1.116841 -1.535842
3.84182 5.48747 13.02627 0.149571 -0.522744 0.129765
4.14197 4.91368 9.06301 1.221997 0.146411 -0.046007
2.39092 2.57316 12.41840 0.030524 -0.749037 -0.821162
4.66513 2.46416 8.02470 -0.341388 2.451886 1.164277
1.70238 4.90520 11.47500 0.220874 -1.462912 -1.198137
2.63064 2.98168 9.68751 -2.315351 -0.554366 0.824156
0.89998 10.00249 6.86927 -0.290398 0.031499 0.395532
3.66542 5.13301 6.63738 -1.138390 0.050646 -1.425948
4.05638 9.40376 2.07663 -0.183338 2.358992 -1.891767
2.36946 7.02364 5.46759 -1.044613 0.199219 -0.969791
4.29688 6.97492 1.07031 0.858861 -1.953025 -2.499908
1.71575 9.29055 4.48722 -0.192973 1.006821 -0.455962
2.21150 7.48071 2.67646 1.064838 0.190811 0.750938
0.98013 5.18066 0.54076 -0.590819 -0.746452 0.618196
3.62599 10.33809 12.93183 -0.034953 -0.453270 -0.868895
4.24128 9.83941 8.81806 -0.722046 -0.719318 0.671474
2.17562 7.38133 12.15818 0.326221 -0.372254 -0.455314
4.29350 7.42518 7.95844 -0.579189 0.181896 0.534753
1.72808 9.71859 11.31180 -0.783984 -0.216874 -1.233388
2.15645 7.99245 9.47948 2.446801 0.244987 -1.384226
1.10764 5.54731 7.31128 0.146824 -0.159041 -0.332113
3.85174 0.42999 6.65743 3.029807 -1.047520 0.514578
9.29646 4.87540 2.12071 0.205930 -3.629905 2.795280
7.51968 2.43047 5.51783 -0.307346 0.080420 0.192730
9.53434 2.35994 1.11970 0.112158 0.149263 0.585807
6.89395 4.82551 4.71404 -0.472584 -0.104384 0.210609
7.55552 2.97423 2.88617 -0.381529 0.397370 1.067842
6.32408 0.64896 0.73730 -1.503983 -0.313151 -0.228488
8.53197 4.90842 -0.32887 0.270680 0.332556 -0.834226
9.68388 4.95455 8.96537 -0.053973 -0.215138 -0.710973
7.57524 2.64211 12.16467 0.210482 1.241751 -0.710119
10.06256 2.54551 7.86534 -1.401887 0.282737 0.251950
7.09379 5.08421 11.03260 0.301986 -0.143282 1.157698
7.78002 3.17102 9.41771 -3.366949 -0.580198 1.065851
6.52235 0.66821 7.33932 0.108642 0.608859 -1.352430
8.68182 5.23259 6.50640 1.223848 0.321640 0.456269
9.13662 9.56054 1.99879 0.039041 0.436502 -0.138125
7.13588 7.30009 5.32094 0.890484 -1.424691 1.839659
9.24852 7.14184 0.96042 0.020605 -0.223734 -0.272511
6.38146 9.64577 4.50221 0.319156 -0.251692 -0.865009
7.35860 7.70153 2.69056 -2.033619 0.743230 1.660210
6.04630 5.05015 0.27567 0.865645 -0.245259 -0.970838
8.31789 9.90955 -0.45528 -0.268716 -0.243539 -0.932615
9.46254 9.84630 8.60893 -0.790923 -0.523949 1.164968
7.34258 7.49236 12.11673 -0.047900 -0.936085 -0.444988
9.25557 7.38411 7.76325 0.386719 -0.145598 -0.235589
6.74615 9.76880 11.23732 -0.058195 1.621141 1.735496
7.33432 8.12859 9.29926 -0.838537 -0.067055 1.886381
6.15114 5.63243 7.30705 0.865667 0.217118 -1.416475
8.58278 10.07402 6.09550 -1.807465 1.095851 -0.262269
4.96773 2.66852 4.12700 -0.376796 0.046985 -0.428324
5.17185 3.01464 10.90156 0.310107 -2.690889 0.352905
4.86186 7.34950 3.72074 -2.414407 -1.636875 1.802957
4.81070 7.67528 10.70790 -0.568346 2.168990 0.752283
10.08306 2.60744 3.94992 -1.682078 1.871818 1.341053
10.18672 2.83693 10.65430 -0.204471 -0.638730 2.080099
-0.19150 7.11602 4.03373 -1.903477 -0.104499 3.254680
9.93013 7.82458 10.47659 -2.279935 0.305419 1.201975
10.09678 1.54319 4.10563 -0.260830 -0.851606 -0.406601
4.30696 2.98547 4.93684 0.232022 0.449053 0.472571
10.14693 1.65487 10.90323 0.245713 2.746208 -0.631728
4.82198 3.38617 11.87043 -0.447259 0.859654 -0.206909
9.88878 6.31456 4.10544 0.251842 1.324801 -1.250570
4.15318 7.32766 4.62875 1.077452 0.621096 -0.807930
9.84490 6.68534 10.46890 0.361006 1.223983 0.312842
4.28823 8.22361 11.54563 0.663659 -0.507625 -0.028775
4.89601 1.58635 4.23228 0.369778 -0.521503 -0.068939
9.20904 2.99208 4.71757 2.814043 -0.612870 -0.939418
5.15357 1.89004 11.23160 0.097906 1.312528 -1.141775
9.62098 3.41106 11.51957 1.141472 -1.093314 -1.258237
4.94662 6.23329 3.63155 0.457297 0.641892 -0.189819
9.37889 7.85722 4.68489 1.313950 -0.333431 -1.628125
4.66098 6.63900 10.88758 -0.293705 -1.183846 -0.040841
9.22435 8.24025 11.33359 1.720715 -0.860610 -1.011098
-----------------------------------------------------------------------------------
total drift: -0.006119 0.006036 0.018701
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.7533121296 eV
energy without entropy= -811.8317966059 energy(sigma->0) = -811.77947362
d Force =-0.4164291E+00[-0.149E+02, 0.141E+02] d Energy =-0.2082200E+00-0.208E+00
d Force = 0.2109449E+03[ 0.203E+03, 0.218E+03] d Ewald = 0.2596717E+03-0.487E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 634110 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 919 -------------------------------------------
RANDOM_SEED = 599167370 634800 0
--------------------------------------- Ionic step 920 -------------------------------------------
RANDOM_SEED = 599167370 635490 0
--------------------------------------- Ionic step 921 -------------------------------------------
RANDOM_SEED = 599167370 636180 0
--------------------------------------- Ionic step 922 -------------------------------------------
RANDOM_SEED = 599167370 636870 0
--------------------------------------- Ionic step 923 -------------------------------------------
RANDOM_SEED = 599167370 637560 0
--------------------------------------- Ionic step 924 -------------------------------------------
RANDOM_SEED = 599167370 638250 0
--------------------------------------- Ionic step 925 -------------------------------------------
RANDOM_SEED = 599167370 638940 0
--------------------------------------- Ionic step 926 -------------------------------------------
RANDOM_SEED = 599167370 639630 0
--------------------------------------- Ionic step 927 -------------------------------------------
RANDOM_SEED = 599167370 640320 0
--------------------------------------- Ionic step 928 -------------------------------------------
RANDOM_SEED = 599167370 641010 0
--------------------------------------- Ionic step 929 -------------------------------------------
RANDOM_SEED = 599167370 641700 0
--------------------------------------- Ionic step 930 -------------------------------------------
RANDOM_SEED = 599167370 642390 0
--------------------------------------- Ionic step 931 -------------------------------------------
--------------------------------------------
Iteration 931( 1) number of electron 512.0000098 magnetization
--------------------------------------------
Iteration 931( 2) number of electron 512.0000098 magnetization
--------------------------------------------
Iteration 931( 3) number of electron 512.0000098 magnetization
--------------------------------------------
Iteration 931( 4) number of electron 512.0000137 magnetization
--------------------------------------------
Iteration 931( 5) number of electron 512.0000137 magnetization
--------------------------------------------
Iteration 931( 6) number of electron 512.0000135 magnetization
--------------------------------------------
Iteration 931( 7) number of electron 512.0000134 magnetization
--------------------------------------------
Iteration 931( 8) number of electron 512.0000135 magnetization
--------------------------------------------
Iteration 931( 9) number of electron 512.0000135 magnetization
--------------------------------------------
Iteration 931( 10) number of electron 512.0000135 magnetization
--------------------------------------------
Iteration 931( 11) number of electron 512.0000135 magnetization
--------------------------------------------
Iteration 931( 12) number of electron 512.0000135 magnetization
--------------------------------------------
Iteration 931( 13) number of electron 512.0000135 magnetization
--------------------------------------------
Iteration 931( 14) number of electron 512.0000135 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -9.2743679 -2.6078631 -2.0009530 -6.6308280 5.1034107 5.9923959
in kB -11.2324429 -3.1584549 -2.4234093 -8.0307787 6.1808815 7.2575560
external PRESSURE = -5.6047691 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.73 kB
total pressure = 2.13 kB
Total+kin. -3.745 4.938 5.195 -8.238 6.582 7.314
energy-cutoff : 400.00
volume of cell : 1322.88
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70502 0.71827 1.08316 0.146099 -1.549269 -1.322432
2.40300 0.59084 5.93039 1.756592 -2.168280 0.180277
4.02711 3.17245 2.60395 -1.403236 0.685330 0.444920
1.62900 3.04011 4.43330 0.290396 -1.798381 -1.659592
4.91399 0.78109 7.74750 -1.260804 1.636082 -1.629630
2.45316 1.03746 12.89219 2.919181 -2.555575 0.291811
4.14544 3.32269 9.31108 -0.265885 -2.836904 0.733264
1.67881 3.23754 11.09927 3.149309 1.588980 -0.195775
4.53489 5.45461 0.75227 -0.834211 -0.547689 0.458690
2.18719 5.49331 6.06656 -0.426288 1.105644 0.680574
3.76744 7.81912 2.31192 -0.370288 -0.245595 1.384852
1.51376 7.65476 4.13368 0.031461 1.441648 -0.319653
4.60353 5.73122 7.73447 1.665228 -1.042464 -1.706162
2.24099 5.80402 12.68640 0.483422 0.527162 1.237534
3.82353 8.21613 9.26316 -1.391599 -4.706641 1.837056
1.44650 8.09252 11.05920 -0.618271 1.657152 -0.458127
9.94066 0.80717 0.95215 -2.057813 -0.695517 2.879652
7.47690 0.83439 5.98021 1.423106 0.931060 -2.191315
9.17320 3.21585 2.62212 0.118140 0.117001 -0.818340
6.75112 3.25853 4.34262 -0.494244 1.122765 -1.236821
10.10533 1.00839 7.48362 1.813708 -1.684857 -0.186486
7.62320 1.08612 12.90633 -0.011440 0.978055 -1.125702
9.40206 3.29070 9.11405 -2.800475 2.263373 0.408602
6.95464 3.35092 10.87285 -0.340134 -0.211525 1.704802
9.64841 5.54266 0.74516 -0.740946 -0.129392 1.479395
7.21522 5.77396 5.99649 -0.142153 0.088994 -0.382492
8.93066 7.97565 2.32025 -0.824244 0.729221 0.623624
6.46372 7.95542 4.06046 1.729472 -0.034471 -0.962297
9.69704 5.83924 7.60032 1.086476 1.535349 -0.838171
7.43806 5.86148 12.56283 0.033472 -0.265556 -1.896168
8.94573 8.37479 9.03179 0.782264 1.259100 1.623873
6.55477 8.27074 10.83576 0.152794 -0.382098 0.671283
4.30257 4.76427 2.21911 -0.482030 -1.058642 -0.177067
2.48235 2.12482 5.53483 -0.474300 1.626368 -0.462345
4.22605 2.21531 1.29082 0.835240 1.629971 0.926315
1.57149 4.59725 4.87345 0.665588 -0.654852 -0.271971
2.42642 2.81071 2.92890 -0.483282 1.111687 1.791469
1.22570 0.07767 0.83985 2.063318 0.230494 -1.753045
3.79493 5.44776 13.02317 0.988860 0.195228 0.607051
4.14990 4.89411 9.04197 0.746185 1.171931 -0.122837
2.28081 2.54290 12.46627 -0.358374 1.336883 -0.337054
4.66345 2.49114 7.95958 -0.263946 -2.276444 -0.043216
1.85085 4.85240 11.46063 -0.837745 -0.357336 -0.469839
2.53753 2.96323 9.72589 1.291004 0.085787 -0.039408
0.96048 9.98279 6.87159 -1.561888 0.318602 0.495752
3.75172 5.04793 6.48675 -1.803008 0.803070 -0.181151
3.88201 9.40870 2.01146 -0.208535 0.497945 0.033479
2.24647 7.01428 5.41001 0.611122 -1.319370 1.670705
4.29103 7.03482 0.98902 0.005341 0.325201 -0.310976
1.70666 9.30301 4.28082 -0.325692 0.454371 1.086431
2.22865 7.30298 2.72996 1.167037 0.177668 -1.308818
1.02894 5.16200 0.67286 0.444295 -0.777729 -1.109281
4.15900 0.86220 13.16177 -2.058460 -0.607038 -0.157623
4.03864 9.68281 8.84620 1.135913 3.762199 -1.780652
2.11148 7.40299 12.36623 0.306341 -0.570367 -0.315431
4.26256 7.26527 7.96404 -0.318585 1.165790 0.486463
1.69056 9.73971 11.26722 -0.390073 0.078520 1.092257
2.21808 7.81469 9.65780 1.475028 0.135692 -0.994815
1.02350 5.40932 7.25308 1.120395 0.469233 -0.264153
3.42918 9.78056 6.23399 0.964023 1.480359 1.024836
9.55459 4.73778 2.20898 -0.418288 1.235806 -1.099343
7.45074 2.47096 5.55492 0.060666 -2.275966 1.119213
9.75240 2.36781 1.31860 -0.425851 0.005133 -0.258733
6.92123 4.84831 4.72138 -0.808253 -0.679911 -0.608394
7.58619 3.08271 2.95306 -0.113354 -0.424004 -0.794440
6.30860 0.53818 0.77901 -0.669384 0.070731 0.599880
8.64320 4.83115 -0.37585 -0.692100 1.056178 0.028731
9.70162 4.91468 8.91947 -0.578721 0.293472 0.041777
7.60868 2.57396 12.21090 -0.023844 0.472499 -0.672928
10.03202 2.57559 7.80852 -0.659580 0.665349 -0.218441
6.93273 4.95317 11.20917 0.986321 1.127554 1.869833
7.66718 3.16003 9.45843 3.671055 -0.608366 -2.084543
6.47517 0.63068 7.17799 -2.113958 -0.497082 2.216981
8.65728 5.27819 6.51943 0.164804 -0.111692 -0.255497
9.03970 9.63800 2.02580 0.690076 -1.309532 0.078728
7.17180 7.29179 5.41365 -0.174976 0.091532 -0.077909
9.22253 7.13493 0.93562 0.404217 -0.808461 0.010418
6.64962 9.56547 4.36300 0.000700 0.863150 0.537334
7.32880 7.59686 2.64908 0.082544 0.603005 1.295499
6.07794 5.13407 0.41993 0.625211 -0.088782 -0.883930
8.35559 9.91549 -0.36862 -0.499454 -0.164851 -1.426103
9.42700 9.93568 8.60881 -0.850680 -0.889132 0.135693
7.37131 7.40884 11.97500 0.118740 -1.357709 0.925390
9.26078 7.49407 7.72783 0.896892 -2.562730 -0.086978
6.59469 9.76256 11.43430 0.324975 0.833492 0.264002
7.37100 8.21043 9.43899 -0.135314 0.287838 -1.007373
6.20709 5.55655 7.22733 -2.187370 0.148901 1.447044
9.06136 0.53438 6.36024 -1.448638 -0.014731 -0.187236
4.98854 2.75627 4.09477 1.524272 -1.134278 0.071503
5.26893 2.80945 10.69659 0.562046 0.045128 -3.966109
4.73538 7.54291 3.86438 -0.754760 -2.255591 0.913521
4.83846 7.70193 10.74065 0.895527 -1.279570 -1.650491
10.07481 2.68033 4.06301 0.648869 -3.624348 0.248005
10.27049 2.93858 10.59520 -1.269350 -1.436685 -0.063965
-0.18474 7.14934 4.08834 -1.580336 -0.575273 -1.293776
9.83889 7.96041 10.63686 0.916704 -0.116628 -1.358581
9.97139 1.41208 3.88676 0.769789 3.156784 0.283086
4.64336 3.05209 5.09378 -0.782206 -0.126223 -0.147174
10.31755 1.86462 10.58420 0.274529 -1.018254 0.276893
4.75881 3.14135 11.46442 -2.521167 2.659662 4.599478
9.87533 6.35027 3.91538 0.329981 -0.065337 -0.600498
4.26763 8.09465 4.69886 -0.153726 0.203468 -0.184840
9.76242 6.88156 10.76252 -0.012982 -0.536241 -0.090506
4.46522 7.99530 11.69313 -0.785971 0.267536 0.953973
5.03716 1.62447 4.02075 -0.154926 0.735375 0.483895
9.50887 2.74496 4.99362 0.161190 0.641562 0.160977
5.12278 1.81365 10.95927 0.088848 -2.559428 -0.317297
9.77737 3.20191 11.48888 -1.183667 0.449634 1.205026
4.56163 6.43167 4.21457 0.466261 1.710800 -0.825057
9.48925 7.71174 4.70155 -0.550547 1.033110 0.969821
4.99701 6.57195 10.72097 -0.625246 0.992499 0.023329
9.31040 8.34455 11.48694 -0.340964 0.585878 0.570103
-----------------------------------------------------------------------------------
total drift: 0.001462 -0.036809 -0.003884
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -812.2812279791 eV
energy without entropy= -812.3423633493 energy(sigma->0) = -812.30160644
d Force = 0.6418986E+00[-0.146E+02, 0.158E+02] d Energy = 0.5279158E+00 0.114E+00
d Force = 0.2400475E+01[-0.783E+01, 0.126E+02] d Ewald = 0.1407358E+02-0.117E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 643080 0
maximum distance moved by ions : 0.19E-01
--------------------------------------- Ionic step 932 -------------------------------------------
RANDOM_SEED = 599167370 643770 0
--------------------------------------- Ionic step 933 -------------------------------------------
RANDOM_SEED = 599167370 644460 0
--------------------------------------- Ionic step 934 -------------------------------------------
RANDOM_SEED = 599167370 645150 0
--------------------------------------- Ionic step 935 -------------------------------------------
RANDOM_SEED = 599167370 645840 0
--------------------------------------- Ionic step 936 -------------------------------------------
RANDOM_SEED = 599167370 646530 0
--------------------------------------- Ionic step 937 -------------------------------------------
RANDOM_SEED = 599167370 647220 0
--------------------------------------- Ionic step 938 -------------------------------------------
RANDOM_SEED = 599167370 647910 0
--------------------------------------- Ionic step 939 -------------------------------------------
RANDOM_SEED = 599167370 648600 0
--------------------------------------- Ionic step 940 -------------------------------------------
RANDOM_SEED = 599167370 649290 0
--------------------------------------- Ionic step 941 -------------------------------------------
RANDOM_SEED = 599167370 649980 0
--------------------------------------- Ionic step 942 -------------------------------------------
RANDOM_SEED = 599167370 650670 0
--------------------------------------- Ionic step 943 -------------------------------------------
RANDOM_SEED = 599167370 651360 0
--------------------------------------- Ionic step 944 -------------------------------------------
RANDOM_SEED = 599167370 652050 0
--------------------------------------- Ionic step 945 -------------------------------------------
RANDOM_SEED = 599167370 652740 0
--------------------------------------- Ionic step 946 -------------------------------------------
RANDOM_SEED = 599167370 653430 0
--------------------------------------- Ionic step 947 -------------------------------------------
RANDOM_SEED = 599167370 654120 0
--------------------------------------- Ionic step 948 -------------------------------------------
RANDOM_SEED = 599167370 654810 0
--------------------------------------- Ionic step 949 -------------------------------------------
RANDOM_SEED = 599167370 655500 0
--------------------------------------- Ionic step 950 -------------------------------------------
RANDOM_SEED = 599167370 656190 0
--------------------------------------- Ionic step 951 -------------------------------------------
RANDOM_SEED = 599167370 656880 0
--------------------------------------- Ionic step 952 -------------------------------------------
RANDOM_SEED = 599167370 657570 0
--------------------------------------- Ionic step 953 -------------------------------------------
--------------------------------------------
Iteration 953( 1) number of electron 512.0000135 magnetization
--------------------------------------------
Iteration 953( 2) number of electron 512.0000135 magnetization
--------------------------------------------
Iteration 953( 3) number of electron 512.0000135 magnetization
--------------------------------------------
Iteration 953( 4) number of electron 512.0000052 magnetization
--------------------------------------------
Iteration 953( 5) number of electron 512.0000052 magnetization
--------------------------------------------
Iteration 953( 6) number of electron 512.0000052 magnetization
--------------------------------------------
Iteration 953( 7) number of electron 512.0000052 magnetization
--------------------------------------------
Iteration 953( 8) number of electron 512.0000052 magnetization
--------------------------------------------
Iteration 953( 9) number of electron 512.0000053 magnetization
--------------------------------------------
Iteration 953( 10) number of electron 512.0000052 magnetization
--------------------------------------------
Iteration 953( 11) number of electron 512.0000052 magnetization
--------------------------------------------
Iteration 953( 12) number of electron 512.0000052 magnetization
--------------------------------------------
Iteration 953( 13) number of electron 512.0000052 magnetization
--------------------------------------------
Iteration 953( 14) number of electron 512.0000052 magnetization
--------------------------------------------
Iteration 953( 15) number of electron 512.0000052 magnetization
--------------------------------------------
Iteration 953( 16) number of electron 512.0000052 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 2.7121286 -4.2681065 -4.3615496 -2.7157686 -2.1698706 13.1472003
in kB 3.2944805 -5.1845601 -5.2980674 -3.2989020 -2.6357882 15.9701848
external PRESSURE = -2.3960490 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.64 kB
total pressure = 5.25 kB
Total+kin. 10.763 2.162 2.818 -2.251 -2.099 16.600
energy-cutoff : 400.00
volume of cell : 1318.97
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66896 0.73585 1.04668 1.173573 0.311257 0.641015
2.51524 0.50388 5.91846 0.697809 1.276619 1.329869
3.96424 3.17626 2.63872 -1.593303 1.897478 -1.428563
1.65333 2.96910 4.41782 -0.659265 0.632957 1.160747
4.85765 0.72773 7.73304 0.687956 -0.764222 -2.903186
2.68057 0.89852 12.81545 -2.931910 3.124266 2.099013
4.28584 3.25124 9.28634 -2.361761 0.546096 -0.532482
1.73742 3.23896 11.17654 2.009474 -1.336356 -1.097071
4.51160 5.50352 0.71334 -1.754363 0.422602 0.735055
2.00575 5.56876 6.08697 0.419015 -2.342979 -0.830452
3.75614 7.86657 2.29390 0.812621 0.750390 2.608760
1.46764 7.76795 4.17652 2.318653 -1.068963 -0.441197
4.47286 5.78085 7.57452 3.096074 -0.179461 0.975873
2.22875 5.78946 12.75516 -0.289992 -1.700253 -0.016560
3.64807 8.05334 9.29030 3.114574 0.760777 -0.545095
1.35294 8.05474 11.10504 -0.576140 0.830760 -1.822639
10.04621 0.76589 1.06806 -1.407093 -0.226485 -0.755599
7.48872 0.78518 6.02892 -1.377628 -0.234168 -1.029275
9.19630 3.16351 2.70696 0.096083 1.724014 -1.905927
6.66601 3.23192 4.24341 0.971977 -0.693495 0.585375
10.18996 0.99693 7.54242 -0.890078 -1.524789 -1.510889
7.57306 1.19630 12.93574 3.031542 -1.225351 -2.161396
9.43809 3.36378 9.11194 0.055239 1.363369 0.040139
7.07042 3.35369 10.82388 -1.521926 1.268263 -3.346091
9.69360 5.54518 0.90302 -1.971424 -1.963624 -0.481699
7.15512 5.74979 5.98553 -0.277656 -0.658753 -0.225311
8.92039 7.89661 2.36963 -0.005674 1.608151 1.530183
6.46479 7.96667 4.12389 1.608433 1.988472 -2.365322
9.68043 5.90908 7.64743 1.429126 -2.256002 1.421898
7.43295 5.85618 12.58198 2.073770 2.565943 0.291043
8.81647 8.43495 9.11220 0.837580 -0.356799 -0.482933
6.56887 8.22026 10.86891 -0.056135 1.072189 2.430301
4.06628 4.75124 2.11362 0.532781 0.387495 -0.693308
2.56030 2.08165 5.50247 -0.754920 0.554329 -0.158085
4.36346 2.28271 1.38783 -0.056155 -1.010563 -1.820179
1.49563 4.56798 4.85732 0.919467 -0.108227 0.838704
2.36183 2.94953 2.95571 0.166410 -0.299709 0.198603
1.40420 0.19699 0.83233 1.608809 -0.596453 -1.964696
3.83297 5.45507 12.87102 0.807756 1.133815 1.539815
4.34763 4.87765 8.90579 0.021478 -1.300375 0.825458
2.41526 2.52514 12.50629 0.469797 -1.059624 -0.645999
4.45125 2.25625 7.95227 0.230797 1.870259 0.789246
1.68419 4.79174 11.54642 0.229274 2.537711 0.887848
2.68327 2.97720 9.76875 -0.166282 0.350275 1.192417
0.93089 9.85165 6.80850 0.512257 0.460418 0.042217
3.57716 5.20764 6.43325 -1.480636 -1.320733 -1.649979
3.85670 9.53562 2.10558 -0.322727 -1.047452 -0.535693
2.18507 7.03746 5.52494 -1.185537 2.006652 -1.031301
4.29283 7.19493 0.95229 0.202711 -2.671161 -1.727012
1.76023 9.36455 4.30164 -0.670474 -0.660231 -0.623717
2.31247 7.30324 2.81628 -0.649131 0.533468 -0.312592
1.07218 4.94519 0.74118 0.523292 0.229726 -0.816892
4.23412 0.73024 13.11441 1.058885 -0.377208 0.598259
4.02187 9.62808 8.78581 -0.889142 -1.774431 2.453130
1.96789 7.37142 12.46031 0.072080 -0.179190 -0.736664
3.95626 7.29030 7.86935 0.712553 -0.532115 0.290569
1.65382 9.69756 11.33614 -0.184035 -1.806228 -0.949044
2.14114 7.62578 9.64557 -1.255118 0.685195 1.938566
1.05656 5.24034 7.37156 -0.479353 1.361985 -0.173358
3.53298 9.74320 6.16522 -0.033671 0.693083 0.797710
9.37400 4.85744 2.34536 0.486025 -2.093272 0.187272
7.13851 2.25222 5.49391 0.494762 1.944507 -0.557286
9.82660 2.35613 1.35337 -0.813683 0.709573 1.709579
6.72832 4.78173 4.74066 0.594387 0.383430 0.184994
7.57436 3.11550 2.87666 -0.259136 -0.702049 0.240524
6.30168 0.73776 0.77566 -1.438658 -0.380641 1.280484
8.58252 4.98863 -0.23245 0.786445 -0.351957 0.118371
9.64678 5.02655 9.08112 -0.453936 -0.037676 -1.651414
7.51320 2.55404 12.05913 1.624122 -1.024341 2.685367
10.00129 2.55879 7.77872 0.063724 1.609259 0.766452
7.14429 4.94314 11.30955 -0.299040 -0.872069 -1.242427
7.82120 3.05573 9.32524 -0.231505 0.415746 1.278133
6.40538 0.51816 7.22286 0.132289 -0.254723 0.671760
8.59644 5.34830 6.62592 -0.519311 -0.590952 -1.479305
9.43265 9.48750 2.14140 -1.177312 -0.194275 -0.906970
7.09116 7.26694 5.41627 0.788202 -0.928363 1.241180
9.20933 7.05606 1.02985 0.798410 1.315220 -0.400057
6.77496 9.56075 4.38570 -0.250335 -0.209370 0.588569
7.35007 7.62475 2.72171 -0.306692 0.310765 0.631931
6.05609 5.23267 0.39988 -0.410297 -0.480123 -0.191885
8.88398 0.46961 -0.13862 -0.420351 -0.382000 1.051906
9.47360 9.83044 8.63523 -0.277436 1.093552 -0.093683
7.48458 7.48357 12.07781 -1.371487 -2.201476 -0.820056
9.26442 7.41074 7.88662 -0.255283 1.540638 0.786340
6.65686 9.72465 11.57213 -0.271754 0.222187 -0.208602
7.18603 8.37021 9.35795 0.806286 -0.299894 -0.229106
6.11590 5.53483 7.18407 -2.302196 0.860766 0.873934
9.01985 0.60662 6.44831 0.437995 -0.325297 0.689902
4.96836 2.79815 3.99716 -1.246256 -0.041849 2.141274
5.32076 2.82955 10.70052 0.862425 -0.239649 -2.034934
4.78741 7.53191 3.81973 -1.712214 1.611314 -0.046165
4.81783 7.67875 10.81693 -1.713089 -1.165023 -1.581664
10.05734 2.62071 4.18663 1.087018 -1.512709 0.325530
10.24703 2.88724 10.65598 -1.523592 0.099068 -0.331912
-0.16457 7.18190 4.06392 -2.472710 -3.567633 0.918821
9.67522 8.05014 10.65777 1.692404 0.152692 0.010208
0.07888 1.20608 4.29439 -0.605867 1.151076 0.222034
4.45078 3.46463 4.79107 0.711182 -1.254421 -0.406691
10.15133 1.80384 10.50143 0.091504 -0.140751 1.009519
4.93957 3.25210 11.57031 -1.219549 0.911083 1.825170
9.96907 6.24891 3.72094 0.523751 2.474540 0.126382
4.13194 8.13340 4.53056 0.957871 -0.685200 -0.123777
9.48924 6.97841 10.70508 -0.015311 -0.378837 0.861322
4.24620 8.29284 11.50895 0.196759 0.208463 0.856333
4.74922 1.70400 4.17036 0.319813 0.930291 0.269007
9.55081 2.79268 5.17099 0.437449 0.070233 -0.772079
5.20865 1.75323 10.77913 0.293078 -0.513685 0.150781
9.48161 3.37041 11.34838 1.255176 -0.940677 -0.048172
4.81365 6.52431 4.16094 -0.732297 -1.366640 0.122491
9.51515 7.54025 4.84409 0.032417 0.480079 -1.041904
4.58596 6.58700 11.09119 0.565346 1.349971 -0.377429
9.31479 8.65050 11.50005 -0.440510 -0.410213 0.199873
-----------------------------------------------------------------------------------
total drift: -0.000648 -0.028698 0.001528
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.2498047690 eV
energy without entropy= -811.3453283809 energy(sigma->0) = -811.28164597
d Force =-0.1325418E+01[-0.151E+02, 0.125E+02] d Energy =-0.1031423E+01-0.294E+00
d Force =-0.3904562E+02[-0.166E+02,-0.615E+02] d Ewald =-0.1966781E+02-0.194E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 658260 0
maximum distance moved by ions : 0.93E-02
--------------------------------------- Ionic step 954 -------------------------------------------
RANDOM_SEED = 599167370 658950 0
--------------------------------------- Ionic step 955 -------------------------------------------
RANDOM_SEED = 599167370 659640 0
--------------------------------------- Ionic step 956 -------------------------------------------
RANDOM_SEED = 599167370 660330 0
--------------------------------------- Ionic step 957 -------------------------------------------
RANDOM_SEED = 599167370 661020 0
--------------------------------------- Ionic step 958 -------------------------------------------
RANDOM_SEED = 599167370 661710 0
--------------------------------------- Ionic step 959 -------------------------------------------
RANDOM_SEED = 599167370 662400 0
--------------------------------------- Ionic step 960 -------------------------------------------
RANDOM_SEED = 599167370 663090 0
--------------------------------------- Ionic step 961 -------------------------------------------
RANDOM_SEED = 599167370 663780 0
--------------------------------------- Ionic step 962 -------------------------------------------
RANDOM_SEED = 599167370 664470 0
--------------------------------------- Ionic step 963 -------------------------------------------
--------------------------------------------
Iteration 963( 1) number of electron 512.0000052 magnetization
--------------------------------------------
Iteration 963( 2) number of electron 512.0000052 magnetization
--------------------------------------------
Iteration 963( 3) number of electron 512.0000052 magnetization
--------------------------------------------
Iteration 963( 4) number of electron 511.9999895 magnetization
--------------------------------------------
Iteration 963( 5) number of electron 511.9999893 magnetization
--------------------------------------------
Iteration 963( 6) number of electron 511.9999891 magnetization
--------------------------------------------
Iteration 963( 7) number of electron 511.9999892 magnetization
--------------------------------------------
Iteration 963( 8) number of electron 511.9999892 magnetization
--------------------------------------------
Iteration 963( 9) number of electron 511.9999892 magnetization
--------------------------------------------
Iteration 963( 10) number of electron 511.9999892 magnetization
--------------------------------------------
Iteration 963( 11) number of electron 511.9999892 magnetization
--------------------------------------------
Iteration 963( 12) number of electron 511.9999892 magnetization
--------------------------------------------
Iteration 963( 13) number of electron 511.9999892 magnetization
--------------------------------------------
Iteration 963( 14) number of electron 511.9999892 magnetization
--------------------------------------------
Iteration 963( 15) number of electron 511.9999892 magnetization
--------------------------------------------
Iteration 963( 16) number of electron 511.9999892 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -8.5228222 -2.7127913 -10.9457330 -1.3371593 -11.6317519 11.6942993
in kB -10.3383291 -3.2906622 -13.2773613 -1.6219971 -14.1095139 14.1853850
external PRESSURE = -8.9687842 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.54 kB
total pressure = -1.42 kB
Total+kin. -3.149 4.264 -5.389 -1.638 -14.352 13.994
energy-cutoff : 400.00
volume of cell : 1320.82
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66701 0.77343 1.00592 -1.087157 -1.538146 0.187075
2.49118 0.55504 5.92021 -0.288153 -0.915494 -1.138898
3.94356 3.23868 2.54458 -0.433603 -0.765637 1.352477
1.63236 2.93790 4.40712 0.267318 -0.001233 -0.939351
4.84764 0.60562 7.71938 1.478223 3.679441 -0.250667
2.55394 0.97303 12.86668 2.334462 -0.510312 -1.497275
4.16220 3.30240 9.23311 1.782272 -2.436964 -0.151567
1.79552 3.18816 11.19142 0.213194 -0.155017 -0.726248
4.50558 5.50968 0.78817 1.451961 0.354464 -1.223664
1.91304 5.47473 6.03056 1.876332 2.528409 0.570022
3.75568 7.91870 2.32497 -1.491405 -0.120736 0.288368
1.48646 7.78118 4.15493 0.288511 -1.442430 -0.689545
4.53600 5.77869 7.54182 -3.220704 -0.043957 0.497137
2.23597 5.72402 12.77150 0.469780 1.055596 0.194100
3.70009 8.09786 9.28403 -1.278526 -1.309820 -0.227907
1.31449 8.04905 11.03763 0.973017 2.119456 0.632015
10.08860 0.78881 1.02804 -2.281065 0.525239 1.644426
7.41985 0.79813 6.08200 -1.197997 -0.256435 1.653445
9.14976 3.21646 2.67123 0.414881 -3.659968 0.349529
6.73484 3.19068 4.24908 -2.167430 0.741587 0.813077
10.12483 1.06123 7.52573 0.912694 -0.228024 -2.110815
7.62907 1.21792 12.98683 0.213581 1.209457 -0.716931
9.48956 3.42267 9.12304 0.433590 -3.113893 2.207289
7.01203 3.35836 10.78989 -0.473200 0.160365 1.008672
9.58804 5.50471 0.97195 2.202100 0.789973 -0.670663
7.23044 5.76839 6.01702 -1.977442 -0.012551 0.517344
8.97124 8.01178 2.39049 -1.366270 -0.358390 0.973856
6.44750 8.00873 4.12015 -0.661766 -1.398348 -0.063534
9.67275 5.89078 7.73047 0.373913 -1.511275 -1.946608
7.52240 5.89735 12.63137 -2.780537 -1.529669 -2.106887
8.79300 8.45195 9.08062 3.420718 1.166372 -0.243822
6.47338 8.28911 10.93815 0.838192 0.487826 0.280213
4.06123 4.79635 2.12191 -0.152165 -0.595575 1.495767
2.59781 2.07899 5.39815 -0.729286 0.293027 1.004937
4.35113 2.33539 1.24722 -0.526470 -0.008851 -0.258785
1.48596 4.51341 4.84940 -0.032784 -0.662776 -0.812185
2.37293 2.82599 2.95173 0.506314 0.742812 -0.376342
1.48656 0.23615 0.87622 -0.831232 -0.129986 -0.678743
3.90621 5.49410 13.02591 -2.697411 0.051001 -1.519683
4.42474 4.91766 8.94912 -0.754436 -1.075938 0.002332
2.66385 2.57760 12.47154 -1.059791 -0.923454 -0.376434
4.39524 2.22889 7.94825 0.228489 0.219096 0.060280
1.62589 4.78885 11.56946 0.877365 0.265759 0.209361
2.66836 2.91414 9.77542 -1.319870 0.997488 1.090947
0.94666 9.87556 6.82412 -0.696250 1.115228 -0.101056
3.46033 5.15816 6.42323 1.361819 -0.252783 0.858236
3.80396 9.51412 2.04950 0.487803 0.972658 -0.570349
2.08869 7.08464 5.52252 -0.613613 -1.395541 -0.017214
4.22283 7.07843 1.02405 0.446056 0.388899 -0.764951
1.67997 9.35037 4.24224 0.429226 2.826943 2.332619
2.16807 7.48370 2.68289 0.863634 -0.373433 -0.092510
1.10750 4.97086 0.76862 -2.221237 -0.161677 0.421715
3.65592 10.23258 12.92308 1.120505 1.252356 0.916569
4.02128 9.63238 8.86583 -0.518136 -0.430161 0.635228
1.88368 7.30923 12.34016 0.934990 -2.027773 1.176488
3.95100 7.31002 7.84305 0.917935 -0.788652 0.808472
1.71694 9.65451 11.31868 -0.463798 1.020168 1.108512
2.10147 7.63696 9.72431 2.449558 0.317026 -2.156587
0.97352 5.27997 7.32036 0.727507 0.528215 -0.222757
3.49508 9.80624 6.18348 0.498535 -0.537303 -0.082886
9.27527 4.74028 2.41601 0.864397 4.080141 -2.268622
7.02991 2.20680 5.49752 1.383090 1.748986 0.332290
9.72456 2.29964 1.47046 0.564291 1.021576 -0.406754
6.71632 4.73422 4.88947 0.856299 -0.454881 -1.184421
7.56977 2.95325 2.88610 -0.434566 -0.089295 0.184379
6.27784 0.75547 0.89151 1.709666 -1.027565 -1.811107
8.63002 4.91162 -0.23740 0.870082 0.351925 0.538404
9.64801 4.97668 9.03918 0.068891 2.395378 0.369555
7.52271 2.66489 12.19974 0.388779 -0.843927 0.325997
10.15381 2.69159 7.77531 -0.831283 -0.332556 0.416711
7.03983 4.95931 11.27746 0.845881 0.473365 0.599744
7.91697 3.13998 9.43213 -0.831475 -0.285375 -0.307214
6.52538 0.57693 7.45801 -1.858299 -0.495815 -0.313642
8.66325 5.23672 6.57312 -0.377609 0.872395 0.436637
9.27619 9.57986 2.10436 0.004077 -0.073147 -0.532705
7.07677 7.34517 5.54917 0.518826 -1.285166 -0.897375
9.34179 7.16618 1.03675 -0.034860 -1.772263 0.119235
6.55123 9.54085 4.60070 -0.447261 -0.628112 -1.591908
7.31556 7.74086 2.72341 0.873640 0.438611 0.506350
6.06374 5.16261 0.36586 -0.628739 0.094649 0.838123
8.90346 0.61569 -0.07186 -0.355463 -1.584144 -0.482016
9.50849 9.96315 8.61554 -1.741154 -2.238317 2.177906
7.31533 7.40943 12.09846 -0.166698 0.262008 -1.108783
9.38315 7.42207 7.90052 -1.317889 1.779376 0.824040
6.81003 9.75401 11.58963 -0.417891 0.738550 0.530725
7.22209 8.42929 9.38524 -1.285807 -0.712845 1.088055
6.04836 5.64446 7.21114 2.824380 0.232769 -1.257293
8.46059 10.19647 6.25631 1.427961 0.668318 0.208041
4.99750 2.75651 3.99659 -1.292443 2.495886 -0.222473
5.32536 2.67521 10.63157 -1.223123 1.512748 -0.977353
4.63080 7.48572 3.83372 1.063962 2.317310 1.388250
4.65859 7.85454 10.82973 0.914779 2.713312 -0.541827
10.06700 2.66670 4.11657 -0.792433 -1.514690 1.957331
10.21264 2.84612 10.81291 0.414448 -0.175380 -0.742065
-0.19583 7.20736 4.06960 -1.667813 -2.436255 1.314726
9.73114 8.16340 10.65298 -2.764010 -0.026098 0.065274
9.98917 1.48284 4.13121 -0.005121 2.232619 0.175861
4.44032 3.01095 4.95857 0.801549 -0.503835 -1.064616
10.13085 1.71285 10.89481 0.016466 1.387828 -0.059729
4.83588 3.36848 11.35437 0.148730 -0.686816 0.691867
-0.12380 6.02410 4.14870 -0.217025 2.097686 -0.452695
4.07689 8.22870 4.53689 0.865054 -1.200929 -0.497539
9.50955 7.16313 11.07594 -0.235643 0.395613 -0.082863
4.10451 8.55479 11.53404 0.728081 -0.572010 -0.355779
4.95521 1.73276 3.76570 -0.012131 -2.104016 0.403287
9.58584 3.17311 5.03311 0.513795 -0.989552 -0.789270
5.15415 1.58893 10.87750 0.177521 1.152123 -0.211150
9.59573 3.38465 11.58890 0.545591 -0.650575 -0.526712
4.27631 6.48733 4.03597 0.368036 -0.622027 0.502895
9.40332 7.74344 4.82141 0.478625 0.131021 -0.978909
4.56717 6.89566 11.18773 -0.367053 -2.567611 0.970591
9.20092 8.96243 11.25489 0.628919 -0.848159 0.146036
-----------------------------------------------------------------------------------
total drift: 0.032766 0.009489 0.003133
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.3026397961 eV
energy without entropy= -810.3152216681 energy(sigma->0) = -810.30683375
d Force =-0.1037560E+01[-0.150E+02, 0.130E+02] d Energy =-0.9471650E+00-0.904E-01
d Force =-0.1556283E+02[-0.198E+02,-0.114E+02] d Ewald =-0.2474236E+02 0.918E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 665160 0
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 964 -------------------------------------------
RANDOM_SEED = 599167370 665850 0
--------------------------------------- Ionic step 965 -------------------------------------------
RANDOM_SEED = 599167370 666540 0
--------------------------------------- Ionic step 966 -------------------------------------------
RANDOM_SEED = 599167370 667230 0
--------------------------------------- Ionic step 967 -------------------------------------------
RANDOM_SEED = 599167370 667920 0
--------------------------------------- Ionic step 968 -------------------------------------------
RANDOM_SEED = 599167370 668610 0
--------------------------------------- Ionic step 969 -------------------------------------------
RANDOM_SEED = 599167370 669300 0
--------------------------------------- Ionic step 970 -------------------------------------------
RANDOM_SEED = 599167370 669990 0
--------------------------------------- Ionic step 971 -------------------------------------------
RANDOM_SEED = 599167370 670680 0
--------------------------------------- Ionic step 972 -------------------------------------------
RANDOM_SEED = 599167370 671370 0
--------------------------------------- Ionic step 973 -------------------------------------------
--------------------------------------------
Iteration 973( 1) number of electron 511.9999892 magnetization
--------------------------------------------
Iteration 973( 2) number of electron 511.9999892 magnetization
--------------------------------------------
Iteration 973( 3) number of electron 511.9999892 magnetization
--------------------------------------------
Iteration 973( 4) number of electron 512.0000123 magnetization
--------------------------------------------
Iteration 973( 5) number of electron 512.0000123 magnetization
--------------------------------------------
Iteration 973( 6) number of electron 512.0000119 magnetization
--------------------------------------------
Iteration 973( 7) number of electron 512.0000118 magnetization
--------------------------------------------
Iteration 973( 8) number of electron 512.0000120 magnetization
--------------------------------------------
Iteration 973( 9) number of electron 512.0000119 magnetization
--------------------------------------------
Iteration 973( 10) number of electron 512.0000120 magnetization
--------------------------------------------
Iteration 973( 11) number of electron 512.0000121 magnetization
--------------------------------------------
Iteration 973( 12) number of electron 512.0000120 magnetization
--------------------------------------------
Iteration 973( 13) number of electron 512.0000120 magnetization
--------------------------------------------
Iteration 973( 14) number of electron 512.0000120 magnetization
--------------------------------------------
Iteration 973( 15) number of electron 512.0000120 magnetization
--------------------------------------------
Iteration 973( 16) number of electron 512.0000120 magnetization
--------------------------------------------
Iteration 973( 17) number of electron 512.0000120 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 18.4981757 -2.0805976 -6.1944767 -2.0106800 -8.3025990 10.6454252
in kB 22.4230332 -2.5220492 -7.5087922 -2.4372968 -10.0642061 12.9041224
external PRESSURE = 4.1307306 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 8.69 kB
total pressure = 12.82 kB
Total+kin. 31.535 5.667 1.251 -4.093 -8.899 12.487
energy-cutoff : 400.00
volume of cell : 1321.74
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67619 0.76895 1.07618 0.712335 2.041500 -1.665398
2.51096 0.55448 5.92511 0.529680 0.904794 -1.267717
3.94034 3.21299 2.56618 0.720131 0.217807 -1.320839
1.60142 2.84442 4.33927 -0.662143 1.141668 1.069381
4.82375 0.71858 7.70764 -1.289340 -1.187987 2.576543
2.65387 0.98559 12.90543 0.601962 -1.173168 -1.287152
4.13443 3.27185 9.22016 -0.621836 -1.808700 0.507026
1.82918 3.15397 11.20215 -0.257561 1.784904 -0.313502
4.48993 5.57535 0.81468 0.959630 -1.966475 -1.160123
1.97224 5.43737 5.94690 -0.512292 -0.173084 -0.310124
3.72314 7.95783 2.39734 2.040827 -1.262551 -0.142675
1.39470 7.69480 4.10177 1.261541 2.240665 0.601039
4.47116 5.72990 7.56028 0.923521 -0.939987 0.463793
2.24672 5.74048 12.80547 -0.767517 0.051401 -0.350845
3.77862 8.06212 9.27284 0.238383 -0.541918 1.026369
1.36635 8.11830 11.06008 0.623530 -0.818415 -1.053525
9.95718 0.84266 1.00194 1.441241 0.720035 1.141590
7.21808 0.81726 6.17972 2.424877 2.148297 -1.322156
9.05030 3.12221 2.64917 0.239599 4.076993 1.870723
6.63733 3.30374 4.21971 0.858204 -3.252046 1.513949
10.09680 1.05454 7.48859 -0.506630 -0.732787 1.750742
7.59254 1.31876 12.97108 1.364401 -0.945690 -0.327073
9.55992 3.32874 9.31328 -2.976919 2.333615 -2.541461
6.89117 3.36562 10.83934 2.960200 3.182962 -1.588910
9.71318 5.61507 0.97864 -3.877302 -0.781316 0.142838
7.25064 5.83001 6.07698 -2.658959 -2.161117 -1.265457
8.89851 8.15574 2.45378 0.631119 -1.346512 -0.501962
6.48898 7.97640 4.15623 -0.222414 1.644836 1.680248
9.71940 5.85873 7.64423 -0.486973 2.470359 2.530380
7.47915 5.92946 12.61067 -0.058982 -2.531425 1.546976
8.90545 8.47730 9.16480 -2.239211 -1.082397 -0.478306
6.50797 8.41200 10.99647 0.824181 -2.082128 -0.526751
4.05495 4.81613 2.21353 0.299394 0.070025 -0.161972
2.62250 2.14801 5.44837 -1.061089 -0.768298 0.517648
4.32838 2.43130 1.17786 -0.000768 -2.566029 -0.318909
1.52667 4.47063 4.75096 0.092896 -0.645704 -0.504410
2.43433 2.82813 2.94020 -1.768501 -0.381836 -0.010990
1.39178 0.30068 0.76873 -1.204253 0.046580 0.482206
3.84486 5.55701 12.99367 0.645954 0.171654 1.075373
4.40592 4.82274 8.99218 -0.365982 1.908662 -2.480258
2.68916 2.50940 12.37069 0.616597 -0.759219 1.476301
4.36145 2.22879 7.92628 -0.680601 2.173105 0.496550
1.66271 4.75802 11.63032 0.370635 -0.348007 0.368048
2.61827 3.01222 9.83737 1.384787 0.265911 -2.141038
0.95435 9.94419 6.80778 -1.058134 0.221189 1.001000
3.47200 5.15134 6.36739 2.854632 -0.570908 1.562604
3.87441 9.49027 2.01336 -0.176099 1.110387 1.675600
1.99710 6.97887 5.52528 -0.378036 2.291165 -2.534503
4.19343 7.14087 0.99829 0.188761 0.829968 1.130983
1.53293 9.50117 4.29857 0.323860 -3.209572 0.122544
2.21115 7.49335 2.63426 -1.748683 -0.338154 1.900457
1.10072 4.99277 0.81514 1.293097 -0.263853 -1.059866
3.72378 10.24177 13.03474 -0.193139 1.007607 -0.276400
3.81735 9.60899 8.89779 1.250779 2.598451 -2.792121
1.94772 7.27068 12.33726 -0.014726 -0.025075 0.098674
4.02857 7.23969 7.90509 0.552971 -0.440200 -0.490460
1.62241 9.69573 11.43571 0.446974 0.522971 0.477733
2.27022 7.69453 9.67853 -2.549593 0.119229 1.756130
0.99573 5.28127 7.19268 1.146386 0.109011 -0.018736
3.58289 9.82231 6.13064 -0.479808 -0.050691 0.058982
9.18974 4.87054 2.38780 0.712244 -1.721275 -0.792020
7.17812 2.36514 5.55811 -0.649669 -0.842149 0.019662
9.68000 2.37445 1.43831 1.150684 -0.195696 -1.761153
6.78847 4.69948 4.89760 0.653159 3.709346 0.451898
7.48870 2.84339 2.89737 -0.392654 0.409564 -0.279597
6.29688 0.75076 0.80888 -0.575802 -0.292523 0.350076
8.64466 4.95583 -0.24774 0.840669 1.675718 0.821832
9.74383 5.02989 9.02219 -0.286864 -1.929368 0.998590
7.48696 2.66231 12.13365 0.670957 -0.646018 1.322746
10.19051 2.65874 7.86414 -0.932968 -0.239065 1.237234
7.08356 4.95619 11.39889 -0.613995 -1.600177 -1.554399
7.83986 3.14362 9.45775 1.599070 0.108952 0.603111
6.44177 0.66169 7.61499 -0.360315 -0.584452 -0.963705
8.62665 5.34305 6.63489 0.036548 -1.047583 -0.792046
9.18778 9.68642 2.06895 0.076548 -0.251815 0.927662
7.25459 7.31806 5.51526 -0.445172 0.903782 -1.921108
9.41412 7.22547 1.19892 -0.154817 -0.511380 -0.650725
6.34551 9.57113 4.64355 0.519495 -0.238257 0.612777
7.33041 7.94279 2.79701 -0.190621 -0.233737 -0.746618
6.06127 5.16086 0.41322 -1.324532 0.629857 0.565946
8.84006 0.54134 -0.03154 -1.844203 -0.632974 -2.110995
9.28970 9.96892 8.72302 1.024413 1.644307 -1.520397
7.27447 7.36339 12.04998 -0.318026 2.435240 -0.810083
9.27539 7.51258 7.90311 0.835104 -2.335675 -0.341172
6.87798 9.78719 11.69525 -0.593958 1.175409 0.182944
7.24089 8.38346 9.52215 0.754114 0.008147 -0.299316
6.07542 5.72182 7.17659 -1.344677 -0.161386 0.409239
8.83112 0.60976 6.58146 -0.281349 -0.047505 -0.615778
5.01575 2.67109 3.86939 -1.063298 2.613040 1.699731
5.32627 2.74359 10.45671 -2.013013 -0.580662 1.931175
4.74832 7.61230 3.94729 -1.472820 -0.300902 0.843598
4.74820 7.93733 10.83537 -0.664550 -0.169731 0.989242
9.88809 2.68086 4.23338 2.158126 -0.840856 -2.068637
0.20738 2.45859 10.98713 -0.366063 0.663896 3.049742
9.80655 7.50230 3.86693 0.172242 0.578294 0.269104
9.66446 8.10431 10.71860 2.216614 0.524030 1.260643
9.78876 1.57587 4.12771 -0.078352 0.373538 0.738122
4.45999 3.08368 4.76526 0.380863 -0.578137 -0.314470
10.09034 1.75546 11.02181 0.460715 -0.975916 -0.458421
4.88732 2.68898 11.51536 -0.006795 0.028369 -1.275696
9.81005 6.37839 3.69997 -0.487333 0.908068 0.945072
4.36236 8.19263 4.90247 0.175653 -1.101362 -1.777402
9.46015 7.23032 11.33535 -0.100815 -0.338593 -0.534105
4.20967 8.80646 11.30840 0.337377 -0.429017 0.048915
5.16858 1.64970 4.05480 -0.231251 -1.833752 -0.044750
9.40819 3.14160 5.06899 -0.240391 0.095861 0.889625
5.45765 1.72316 10.13949 0.414381 -0.955752 0.269420
9.96752 3.21903 11.78415 -0.545683 0.204808 -1.373101
4.57486 6.53922 4.10319 -0.151990 -0.190414 0.233514
9.41395 8.03369 4.78559 0.165218 -1.273223 -0.334630
4.45317 7.05964 11.50967 0.595338 0.906161 -1.049097
9.32570 8.94252 11.33926 -0.236085 0.198646 0.308001
-----------------------------------------------------------------------------------
total drift: -0.012936 -0.033817 -0.001009
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -809.9392520950 eV
energy without entropy= -810.0319367829 energy(sigma->0) = -809.97014699
d Force =-0.4196695E-01[-0.161E+02, 0.161E+02] d Energy =-0.3633877E+00 0.321E+00
d Force =-0.7094332E+02[-0.847E+02,-0.572E+02] d Ewald =-0.7645624E+02 0.551E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 672060 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 974 -------------------------------------------
RANDOM_SEED = 599167370 672750 0
--------------------------------------- Ionic step 975 -------------------------------------------
RANDOM_SEED = 599167370 673440 0
--------------------------------------- Ionic step 976 -------------------------------------------
RANDOM_SEED = 599167370 674130 0
--------------------------------------- Ionic step 977 -------------------------------------------
RANDOM_SEED = 599167370 674820 0
--------------------------------------- Ionic step 978 -------------------------------------------
RANDOM_SEED = 599167370 675510 0
--------------------------------------- Ionic step 979 -------------------------------------------
RANDOM_SEED = 599167370 676200 0
--------------------------------------- Ionic step 980 -------------------------------------------
RANDOM_SEED = 599167370 676890 0
--------------------------------------- Ionic step 981 -------------------------------------------
RANDOM_SEED = 599167370 677580 0
--------------------------------------- Ionic step 982 -------------------------------------------
RANDOM_SEED = 599167370 678270 0
--------------------------------------- Ionic step 983 -------------------------------------------
--------------------------------------------
Iteration 983( 1) number of electron 512.0000120 magnetization
--------------------------------------------
Iteration 983( 2) number of electron 512.0000120 magnetization
--------------------------------------------
Iteration 983( 3) number of electron 512.0000120 magnetization
--------------------------------------------
Iteration 983( 4) number of electron 511.9999780 magnetization
--------------------------------------------
Iteration 983( 5) number of electron 511.9999782 magnetization
--------------------------------------------
Iteration 983( 6) number of electron 511.9999783 magnetization
--------------------------------------------
Iteration 983( 7) number of electron 511.9999783 magnetization
--------------------------------------------
Iteration 983( 8) number of electron 511.9999783 magnetization
--------------------------------------------
Iteration 983( 9) number of electron 511.9999782 magnetization
--------------------------------------------
Iteration 983( 10) number of electron 511.9999783 magnetization
--------------------------------------------
Iteration 983( 11) number of electron 511.9999782 magnetization
--------------------------------------------
Iteration 983( 12) number of electron 511.9999783 magnetization
--------------------------------------------
Iteration 983( 13) number of electron 511.9999783 magnetization
--------------------------------------------
Iteration 983( 14) number of electron 511.9999783 magnetization
--------------------------------------------
Iteration 983( 15) number of electron 511.9999783 magnetization
--------------------------------------------
Iteration 983( 16) number of electron 511.9999783 magnetization
--------------------------------------------
Iteration 983( 17) number of electron 511.9999783 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 14.1596355 8.3022910 10.8496077 -5.3567214 3.3224964 5.2530828
in kB 17.1374976 10.0483160 13.1313497 -6.4832743 4.0212387 6.3578398
external PRESSURE = 13.4390544 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.32 kB
total pressure = 20.76 kB
Total+kin. 25.690 15.738 20.858 -6.906 3.503 5.578
energy-cutoff : 400.00
volume of cell : 1323.78
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63259 0.86662 1.21534 2.039562 -1.923025 -1.233364
2.52900 0.53296 5.93003 -1.637381 0.744373 0.845094
3.91801 3.19003 2.54123 -0.481969 3.096887 1.275358
1.59317 2.88642 4.40488 -1.687347 0.368053 -1.093668
4.67487 0.76963 7.76824 3.090056 2.400902 -0.834409
2.74524 0.81559 12.98353 -3.842943 2.255343 -0.247122
4.12120 3.30072 9.26341 1.902462 0.371637 0.316213
1.84548 3.16647 11.25178 0.916726 -1.445660 0.632059
4.46214 5.54726 0.76463 -1.495150 0.504123 1.749254
2.07954 5.43999 5.90109 0.175529 0.086712 0.008739
3.75630 7.91455 2.49163 -0.147946 -1.027949 -1.504151
1.44005 7.84343 4.15809 -2.845561 -4.703474 -1.406718
4.56041 5.79796 7.60998 -0.470091 1.015922 -2.456875
2.26123 5.74980 12.91255 -1.894852 -0.724438 0.229399
3.77175 8.07721 9.29003 -1.343150 1.656661 0.670886
1.44456 8.11251 11.11247 -1.742085 0.872182 2.096295
9.91057 0.87496 0.98846 -1.479064 0.936759 -0.121980
7.21973 0.97509 6.19142 0.421379 -1.767936 -0.185850
9.00468 3.32029 2.68194 1.566953 -3.857184 1.442252
6.63652 3.29700 4.34797 -1.130173 2.645434 -1.093728
10.01453 1.03080 7.57236 0.134692 1.464620 0.720909
7.55234 1.25148 13.01961 1.495812 -0.507806 -2.060975
9.46790 3.38337 9.32574 1.413758 0.463852 0.971486
6.92576 3.46883 10.85814 0.499182 -4.757891 -1.022715
9.59762 5.64058 1.02369 0.851319 1.292962 -0.151832
7.15459 5.84454 6.03874 2.025597 0.888561 0.751645
8.94861 8.20640 2.49073 -1.289216 -0.485458 0.167550
6.42806 8.06102 4.19291 1.384953 0.731190 0.422827
9.76124 5.93653 7.69979 -0.462516 -3.480918 -0.241238
7.34529 5.77931 12.71288 3.555722 2.862609 -2.243808
8.90674 8.43463 9.32293 0.457673 0.732640 -3.053538
6.59413 8.33205 10.97025 -0.477718 -0.201522 2.901359
4.11661 4.85181 2.24975 -0.356200 -1.070143 -1.606193
2.41403 2.10244 5.53267 0.959381 -0.518078 0.855704
4.23343 2.41741 1.14611 0.084146 0.029920 0.717788
1.49273 4.48160 4.66539 1.789982 1.920454 1.705215
2.42254 2.73201 2.99220 -0.457306 -0.086095 -0.384577
1.30112 0.23911 0.77368 1.993025 -0.597318 -1.045880
3.86880 5.54925 12.95377 1.188734 0.517790 1.836954
4.33994 4.86773 8.80143 -0.628001 -2.120416 3.634675
2.66721 2.36233 12.50453 -0.252744 1.294924 -1.783549
4.32762 2.33658 8.00693 -0.234016 -0.503255 -1.680694
1.79475 4.65533 11.81752 -0.177836 1.637015 0.002349
2.64662 3.13620 9.75315 -3.094281 -0.155344 2.544984
0.89947 10.01079 6.88358 0.802558 -0.337061 -0.468622
3.71176 5.21324 6.35999 -2.759239 -0.019075 -1.534886
3.94566 9.59732 2.27666 -0.486658 -0.806765 0.334315
1.96740 7.01004 5.42298 1.353407 -0.718065 1.160676
4.27909 7.16510 1.05951 -0.535978 0.154247 0.567536
1.53229 9.36944 4.38437 1.261667 3.293247 1.109761
2.15030 7.39140 2.73879 1.853044 1.400665 -0.103894
1.04551 4.99609 0.86315 1.321762 0.045493 -1.565875
3.90189 0.13114 -0.03232 0.942545 -1.483880 0.123277
3.75487 9.62682 8.74431 -0.966601 -1.166750 2.383695
1.95497 7.24509 12.39429 0.386400 0.425395 0.222869
4.10970 7.34283 7.89314 0.488911 -1.058930 0.314634
1.62006 9.73544 11.48268 0.973542 -1.842670 -0.176192
2.21433 7.71350 9.80958 2.015306 -0.426180 -2.515468
1.05839 5.23825 7.16533 1.069737 0.581782 -0.344148
3.62256 9.92914 6.14447 -2.382425 -0.550258 -1.602100
9.28117 4.83313 2.36432 -0.237273 1.384083 0.665711
7.15174 2.47798 5.57209 0.618915 -1.777508 2.502929
9.56240 2.39553 1.43317 -0.144503 0.970326 -0.371098
6.83864 4.90306 4.82321 -0.872356 -2.210602 -2.240981
7.44077 2.99353 2.99759 0.414513 0.309006 -1.274781
6.21881 0.78751 0.79017 -0.295771 -0.293784 0.913792
8.61728 5.10501 -0.11989 -3.000346 -0.767474 -2.113666
9.79632 5.00104 9.08216 -0.763177 0.119301 -0.227053
7.46196 2.64372 12.19416 0.131155 0.753466 0.184700
10.06767 2.66624 8.02332 0.041391 -2.274537 -1.718702
6.86278 4.94980 11.34852 0.761338 2.669857 1.550431
7.90751 3.02058 9.54540 -1.716752 1.369305 0.940746
6.32525 0.72424 7.55864 -0.017271 0.221673 -0.687826
8.60274 5.37984 6.64146 0.413022 0.388893 0.532823
9.17413 9.76780 2.10303 -0.010174 -1.462712 1.441443
7.32554 7.37063 5.43421 -1.352588 -0.822489 0.061972
9.44900 7.26020 1.25031 -0.508346 -0.394146 -0.331263
6.21822 9.56304 4.80003 0.732509 1.882556 0.657472
7.33209 8.06332 2.82274 -0.689570 -0.133963 -0.163112
5.98994 5.26253 0.42361 -0.237976 -1.016890 1.069773
8.80722 0.42513 -0.14284 0.323346 0.257003 0.875411
9.16476 9.92477 8.69593 0.684217 -0.107512 0.079283
7.39977 7.35085 12.09592 -1.251470 -1.071758 -0.550820
9.40752 7.41750 8.04581 -0.603492 2.534240 1.650482
6.90971 9.75867 11.66137 -1.171347 0.885604 0.453989
7.30111 8.39020 9.55481 0.073802 -1.062293 -1.578362
6.07884 5.62095 7.21569 1.206968 0.780716 -0.108344
8.81771 0.69701 6.53458 -0.769798 0.181445 -0.579460
4.94649 2.81405 3.98793 1.690718 -0.060583 -3.355338
5.33376 2.68445 10.50176 -1.228722 -1.108600 1.643064
4.73031 7.45461 3.96905 -0.429950 1.300812 0.457204
4.75103 8.10064 10.83304 1.459824 -4.167313 -0.835060
9.93511 2.71962 4.25804 0.241355 0.891478 -1.253218
10.29302 2.83997 10.92302 -1.325628 -1.921268 -0.260102
9.74866 7.58255 3.96268 1.392289 2.110009 2.206430
9.77547 8.16301 10.81812 -0.791611 -1.935024 2.230208
10.02433 1.63101 4.34113 -0.914719 -0.107247 -0.074966
4.47969 2.92903 4.86938 -2.331699 0.121676 3.143596
10.24959 1.67034 11.11496 0.262363 2.105198 -0.991269
4.80462 2.44918 11.51299 0.573804 1.096588 -1.229562
9.61333 6.54691 4.23768 0.223672 -0.694670 -0.667818
4.20499 8.18620 4.63801 0.394404 -0.239459 0.200421
9.53319 7.03782 10.96872 0.812561 1.153163 -0.217115
4.33692 8.66328 11.59892 -1.095638 1.639295 1.386799
5.01827 1.77375 3.69730 0.321580 -1.139676 0.856970
9.40488 3.21135 5.10795 0.684265 -0.472727 -0.105168
5.54033 1.60130 10.27291 0.241566 0.837981 -0.365935
9.48416 3.11606 11.63962 1.048268 0.498847 0.227079
4.62524 6.52646 4.50621 -0.453765 -0.882124 -0.441561
9.38982 8.03932 4.95882 0.237297 0.043964 -1.422186
4.52776 7.02639 11.24422 0.532180 1.260514 -0.576727
9.19256 8.55499 11.72605 0.999463 0.027551 -1.130350
-----------------------------------------------------------------------------------
total drift: -0.040078 0.019004 0.012593
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -809.5712583982 eV
energy without entropy= -809.6104075324 energy(sigma->0) = -809.58430811
d Force =-0.8375606E+00[-0.197E+02, 0.180E+02] d Energy =-0.3679937E+00-0.470E+00
d Force =-0.1058017E+03[-0.112E+03,-0.997E+02] d Ewald =-0.1154198E+03 0.962E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 678960 0
maximum distance moved by ions : 0.97E-02
--------------------------------------- Ionic step 984 -------------------------------------------
RANDOM_SEED = 599167370 679650 0
--------------------------------------- Ionic step 985 -------------------------------------------
RANDOM_SEED = 599167370 680340 0
--------------------------------------- Ionic step 986 -------------------------------------------
RANDOM_SEED = 599167370 681030 0
--------------------------------------- Ionic step 987 -------------------------------------------
RANDOM_SEED = 599167370 681720 0
--------------------------------------- Ionic step 988 -------------------------------------------
RANDOM_SEED = 599167370 682410 0
--------------------------------------- Ionic step 989 -------------------------------------------
RANDOM_SEED = 599167370 683100 0
--------------------------------------- Ionic step 990 -------------------------------------------
RANDOM_SEED = 599167370 683790 0
--------------------------------------- Ionic step 991 -------------------------------------------
RANDOM_SEED = 599167370 684480 0
--------------------------------------- Ionic step 992 -------------------------------------------
RANDOM_SEED = 599167370 685170 0
--------------------------------------- Ionic step 993 -------------------------------------------
RANDOM_SEED = 599167370 685860 0
--------------------------------------- Ionic step 994 -------------------------------------------
RANDOM_SEED = 599167370 686550 0
--------------------------------------- Ionic step 995 -------------------------------------------
RANDOM_SEED = 599167370 687240 0
--------------------------------------- Ionic step 996 -------------------------------------------
RANDOM_SEED = 599167370 687930 0
--------------------------------------- Ionic step 997 -------------------------------------------
RANDOM_SEED = 599167370 688620 0
--------------------------------------- Ionic step 998 -------------------------------------------
RANDOM_SEED = 599167370 689310 0
--------------------------------------- Ionic step 999 -------------------------------------------
RANDOM_SEED = 599167370 690000 0
--------------------------------------- Ionic step 1000 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: 4.20315 -21.87343 -3.41150 -2.14227 -5.76111 7.77958
in kB 5.05698 -26.31679 -4.10452 -2.57746 -6.93142 9.35992
external pressure = -8.45 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 7.09 kB
total pressure = -1.36 kB
Total+kin. 11.559 -19.497 3.843 -1.223 -8.333 8.702
volume of cell : 1331.66
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
4.69270 0.71192 1.23345 1.521995 3.181125 -2.812986
2.41670 0.64369 6.00265 -0.148835 0.652301 1.256931
3.90257 3.16743 2.66896 1.930724 0.553055 -0.228117
1.59460 2.95914 4.40155 -1.109689 0.684820 1.720940
4.67645 0.89902 7.74053 0.785131 -2.104471 0.342446
2.64292 0.89673 13.04915 0.952687 -0.721961 -0.267646
4.13538 3.25479 9.32589 -0.617762 1.059352 -0.460958
1.80486 3.13426 11.32547 0.931320 0.229225 -0.202417
4.52922 5.55783 0.86596 -2.076610 -0.484643 0.162366
2.15370 5.53860 5.98229 -0.584224 0.125528 -1.024950
3.80629 7.99652 2.57452 -0.965396 -1.776372 -2.507643
1.50021 7.79446 4.21762 -3.131438 1.122724 0.400290
4.60705 5.74509 7.59906 0.210020 0.092271 1.853297
2.17675 5.67503 13.01102 1.154193 0.777055 -0.073650
3.80670 8.12306 9.41774 -0.664728 1.080303 0.519451
1.43259 8.00446 11.21254 -0.743091 2.019199 0.664535
9.86396 0.93842 1.10874 -0.152809 0.007580 1.843497
7.27016 1.00392 6.24328 -0.804465 1.514657 -0.631402
9.05223 3.35536 2.80870 -2.684542 -0.450821 1.365138
6.48331 3.43306 4.49691 1.835245 0.049418 -1.093157
10.01114 0.93426 7.59337 -1.590115 2.811082 1.816377
7.62002 1.24354 13.10052 -0.439326 -0.335466 -0.842071
9.40914 3.35152 9.39899 1.408499 -1.477181 0.288184
6.85577 3.34231 11.03021 1.273596 1.471561 -2.129371
9.50546 5.62640 1.03113 1.665138 1.456789 2.027716
7.27973 5.90647 6.10368 -0.843291 0.684712 -1.030537
8.87140 8.18490 2.57875 0.534074 -2.282604 -0.176081
6.48323 8.18472 4.22291 -0.228545 0.171286 1.147257
9.93756 5.84971 7.77977 -3.679318 2.496216 -0.134777
7.47442 5.90673 12.70857 -2.259749 -2.565638 1.750748
8.92494 8.43750 9.35620 0.585649 -0.239090 -2.411542
6.58845 8.37323 11.08984 -0.711017 -2.595474 -1.702053
3.96257 4.73396 2.21594 1.284583 0.686125 -0.270886
2.28516 2.27847 5.74888 0.175773 -1.286413 -0.601733
4.31198 2.36386 1.30630 0.156688 -2.072685 0.524018
1.65563 4.56892 4.75083 0.216709 0.979504 0.716498
2.38695 2.86691 3.01619 -2.043229 -1.228653 -0.239827
1.23005 0.08758 0.75295 0.529303 1.060256 -0.218602
3.81866 5.59438 13.17032 0.343311 0.067923 0.723256
4.27046 4.85502 8.94044 0.488546 -0.580352 -0.328646
2.57481 2.44204 12.56702 0.628318 -0.898950 0.696880
4.15652 2.41557 7.90467 0.360768 0.201994 0.219756
1.77570 4.64218 11.85433 -0.398205 1.815775 -0.278595
2.62576 3.12630 9.93374 -0.097670 -0.435475 -0.263622
0.81850 9.95318 6.93965 2.577047 -0.273067 -1.023506
3.68259 5.18260 6.36829 0.895989 0.430163 0.215936
3.96434 9.64109 2.37338 -0.416934 -1.686511 1.449838
2.08498 7.13157 5.55019 1.272620 -1.791928 0.950072
4.05394 7.12604 1.12057 1.171928 0.732815 1.259105
1.60786 9.41334 4.56997 -0.234609 -0.348638 -1.838688
2.18530 7.58734 2.77500 1.127848 0.266614 0.209355
0.94522 4.89217 0.81345 -0.394399 -0.211946 0.353208
3.80660 10.32053 13.26169 -2.095570 0.012819 0.084047
3.76806 9.77447 8.92021 0.421337 -1.276435 -0.239852
1.80532 7.21004 12.57956 0.463055 -0.096464 -0.245478
4.28801 7.27062 8.13269 -0.187440 -0.499935 -1.120072
1.83253 9.66462 11.54326 -0.560536 -1.512167 0.225371
2.21985 7.70186 9.84931 1.744678 -0.090638 -1.072479
1.22721 5.33413 7.28731 1.443339 -0.242732 -0.433302
3.49803 9.93769 6.18299 -0.178744 0.825738 1.049968
9.26601 4.96815 2.53338 0.112523 -0.675439 -0.689310
7.01534 2.61183 5.79401 1.018808 -1.656152 1.258519
9.28574 2.48719 1.46928 1.837312 -1.831566 -1.152934
6.80233 5.06141 4.76053 -0.458999 -1.138980 0.719045
7.40073 3.14148 3.16039 1.054762 0.085057 -0.281513
6.29782 0.76449 0.84061 -0.281515 -0.902238 0.616229
8.55407 5.04994 -0.09087 -0.765553 -0.587925 -1.821602
9.72765 4.86601 9.00730 0.473009 1.378160 0.812623
7.43782 2.67343 12.34682 1.171326 -1.460779 1.143277
9.84113 2.51153 8.08126 0.568647 -0.136455 -0.812661
6.88989 4.91384 11.52734 0.669281 0.098577 0.089479
7.84889 3.15543 9.63582 -2.649531 0.020287 1.863468
6.31435 0.70996 7.53142 -0.799654 0.323177 0.325442
8.69202 5.53062 6.71543 1.596289 -0.603203 -0.051708
9.25140 9.71572 2.30416 -0.024691 1.945957 -1.388868
7.30866 7.43007 5.45418 -0.609710 -0.415634 0.286242
9.25959 7.25178 1.22961 -0.153608 -0.085197 0.543388
6.35362 9.72797 4.82919 0.035589 -0.526477 -1.182003
7.21358 8.01490 2.75773 0.786973 0.488653 0.571752
6.09600 5.27395 0.52798 -0.310296 0.120347 -0.663701
8.86063 0.45334 -0.04247 -1.417457 -0.462017 -0.854308
9.32111 9.97007 8.82605 -0.706981 -2.175391 1.513236
7.28966 7.30130 12.08684 0.661701 2.166134 -0.353866
9.58860 7.46358 8.15275 -0.271898 -0.945202 0.511591
6.69050 9.74720 11.82984 0.646586 2.586063 1.163481
7.29331 8.24886 9.58253 0.493546 0.680568 0.296224
6.20921 5.67692 7.31535 -0.570832 0.075014 -0.449437
8.81655 0.69227 6.55292 -0.112839 -0.532148 -0.488730
4.86687 2.67974 4.21997 -1.249270 1.257797 -0.217942
5.27107 2.64546 10.60691 -1.096437 0.281365 0.597655
4.81344 7.49234 3.95832 -0.712392 -2.145080 2.844503
4.86529 7.75621 10.92051 -0.382852 -0.320001 -0.650273
9.93923 2.76967 4.31969 2.062843 -0.568894 -2.080234
10.27127 2.97527 11.04167 -2.578676 -0.333061 -1.018526
9.79907 7.75606 4.20048 -0.179783 -0.470175 -3.249991
9.73414 7.98779 10.86043 1.770224 1.441932 1.539834
9.96172 1.69884 4.66101 -0.616063 0.995544 -0.532977
4.32050 2.99488 5.15332 0.010499 -0.174516 -0.751543
9.94227 1.97485 11.39511 0.467398 0.393962 -0.288775
4.58361 2.92258 11.48611 1.034274 -1.057344 -0.526450
9.41421 6.74545 4.44607 0.647438 0.419937 0.194712
4.15006 7.79509 4.86280 1.114235 -0.172907 -1.041289
9.75230 6.89495 10.94959 -0.381838 -0.016534 0.407292
4.44313 8.30079 11.75360 -0.771519 0.207318 0.735186
4.93787 1.58010 4.26488 0.295820 0.233677 -0.069427
9.56646 3.47691 5.00402 -0.775265 0.712792 1.909360
5.45455 1.55317 10.46788 -0.512528 0.558032 0.450412
9.71390 3.71947 11.64708 0.059218 -0.232983 0.276401
4.90553 6.30959 4.13703 -0.280946 2.345895 -0.818523
9.28134 8.53583 4.70620 -0.252714 0.702874 1.567438
4.76039 6.64004 11.16176 0.281638 1.307014 -0.446598
9.34312 8.57857 11.73307 0.006087 -0.953111 -0.285439
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = -811.63492310 eV
ML energy without entropy= -811.63492310 ML energy(sigma->0) = -811.63492310
RANDOM_SEED = 599167370 690690 0
mean value of Nose-termostat : 1.000 mean value of : 554.715
mean temperature /<1/S> : 554.715
--------------------------------------- Ionic step 1001 -------------------------------------------
RANDOM_SEED = 599167370 691380 0
--------------------------------------- Ionic step 1002 -------------------------------------------
RANDOM_SEED = 599167370 692070 0
--------------------------------------- Ionic step 1003 -------------------------------------------
RANDOM_SEED = 599167370 692760 0
--------------------------------------- Ionic step 1004 -------------------------------------------
--------------------------------------------
Iteration 1004( 1) number of electron 511.9999783 magnetization
--------------------------------------------
Iteration 1004( 2) number of electron 511.9999783 magnetization
--------------------------------------------
Iteration 1004( 3) number of electron 511.9999783 magnetization
--------------------------------------------
Iteration 1004( 4) number of electron 511.9999731 magnetization
--------------------------------------------
Iteration 1004( 5) number of electron 511.9999737 magnetization
--------------------------------------------
Iteration 1004( 6) number of electron 511.9999739 magnetization
--------------------------------------------
Iteration 1004( 7) number of electron 511.9999738 magnetization
--------------------------------------------
Iteration 1004( 8) number of electron 511.9999737 magnetization
--------------------------------------------
Iteration 1004( 9) number of electron 511.9999737 magnetization
--------------------------------------------
Iteration 1004( 10) number of electron 511.9999737 magnetization
--------------------------------------------
Iteration 1004( 11) number of electron 511.9999737 magnetization
--------------------------------------------
Iteration 1004( 12) number of electron 511.9999737 magnetization
--------------------------------------------
Iteration 1004( 13) number of electron 511.9999737 magnetization
--------------------------------------------
Iteration 1004( 14) number of electron 511.9999737 magnetization
--------------------------------------------
Iteration 1004( 15) number of electron 511.9999737 magnetization
--------------------------------------------
Iteration 1004( 16) number of electron 511.9999737 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 5.2967864 -6.6772289 -19.9963880 -6.9854714 -6.7295999 2.0992080
in kB 6.3609821 -8.0187740 -24.0139316 -8.3889467 -8.0816671 2.5209671
external PRESSURE = -8.5572412 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.02 kB
total pressure = -1.54 kB
Total+kin. 13.547 0.185 -18.355 -8.806 -8.310 2.748
energy-cutoff : 400.00
volume of cell : 1334.13
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73413 0.71188 1.21354 -0.710032 0.885736 -1.345555
2.40843 0.61999 6.03760 -0.886404 1.576619 0.316700
3.93778 3.13369 2.66405 -0.003561 2.149486 0.674655
1.58766 2.98941 4.42595 -0.297796 0.793662 1.654693
4.70305 0.86009 7.73140 -1.099198 -0.990360 1.561631
2.62204 0.92284 13.06336 -0.602837 -1.865319 -0.060190
4.08357 3.24457 9.32683 1.144001 -0.545253 0.166989
1.80836 3.17466 11.29194 -0.392168 -1.606280 1.533263
4.53784 5.55391 0.89773 -1.671849 0.639401 0.471928
2.13737 5.57567 6.00962 2.398143 -0.428710 -1.174725
3.81841 7.99248 2.62401 -1.280681 -1.329748 -2.894174
1.46836 7.81158 4.24835 -1.770676 0.913557 -0.441391
4.61786 5.69885 7.64921 0.400224 0.821762 0.811215
2.21017 5.69076 13.01420 -1.981766 -0.670618 0.451810
3.83323 8.13697 9.48153 -1.321413 0.553604 -0.571132
1.43457 8.00381 11.25064 -0.229578 1.502299 -0.622639
9.87178 0.91170 1.13264 -0.887821 -0.413531 0.626533
7.26181 1.04788 6.23515 -0.801288 0.020901 0.432730
9.05991 3.38520 2.81368 -3.114305 -2.879430 1.805274
6.47340 3.44177 4.49486 0.525598 -0.814470 0.640264
9.99505 0.99214 7.60031 -0.881622 0.763400 3.534515
7.60738 1.23570 13.11017 0.201740 -0.148488 0.272480
9.40306 3.32469 9.47161 -0.520103 -0.492926 -1.707779
6.84902 3.34520 11.07311 0.675667 0.017452 -2.365102
9.54969 5.62941 1.07092 -1.914538 0.536019 0.324311
7.30592 5.90977 6.10723 0.216299 -0.107105 -0.146387
8.88390 8.13730 2.57548 -1.148648 0.186731 1.063459
6.45911 8.20103 4.26666 2.727704 0.336824 0.236218
9.94841 5.90762 7.80997 -2.540006 0.392739 0.490596
7.47108 5.91066 12.71544 -0.843123 -1.647454 1.821666
8.93345 8.43439 9.36340 0.237927 -1.816667 -0.439227
6.53121 8.37849 11.07802 0.360076 -1.134997 1.208963
3.89394 4.76289 2.25195 2.082641 -0.150074 -0.804645
2.29984 2.26078 5.78954 -0.383545 -0.595913 -1.566352
4.34794 2.31532 1.35586 0.392876 -1.250435 -0.565624
1.70416 4.63008 4.81830 -0.771759 -1.864337 -1.644617
2.37062 2.88517 2.97869 -2.025302 -1.056578 1.150352
0.76229 9.76535 0.57726 0.253575 0.986397 -0.442399
3.76530 5.59376 13.25832 2.465115 -0.042393 0.683643
4.27122 4.81974 9.00167 0.567130 0.244496 -0.761978
2.52060 2.44280 12.61677 -0.125193 0.750861 -0.888881
4.13437 2.40105 7.89968 0.730771 -0.525673 0.565505
1.78293 4.65917 11.80599 0.156205 3.229344 1.034799
2.62365 3.05346 9.95622 -0.065984 -0.416298 -1.255584
0.86153 9.99332 7.01734 0.550606 -0.578009 -0.197765
3.67810 5.12559 6.38255 1.339593 1.179994 1.332956
3.90617 9.60576 2.35300 0.368069 -0.291504 0.845811
2.16064 7.10520 5.53903 0.534577 0.477676 -0.134947
4.03597 7.17233 1.15850 1.827868 -1.109749 0.454107
1.66669 9.44400 4.56012 -0.907575 -1.053086 -1.488022
2.17698 7.64988 2.75768 0.368196 -0.139382 1.826095
0.89494 4.88346 0.82438 2.601668 -0.429594 -1.304196
3.33694 9.76863 -0.19800 1.006712 0.354583 0.648269
3.80970 9.74691 9.00914 0.739667 -0.062528 -1.714313
1.77911 7.18869 12.62336 0.576074 0.601121 -0.647619
4.27590 7.23539 8.22030 0.289578 -1.149121 -1.761805
1.85971 9.63477 11.56734 -0.649402 -0.873584 0.568943
2.25128 7.70252 9.84128 0.367802 -0.015775 0.701122
1.22186 5.35503 7.23121 -0.850004 -0.252777 2.507690
3.45008 9.93344 6.19729 1.876333 0.249266 2.011293
9.25182 4.93769 2.55135 0.363231 1.148396 -0.780028
6.97720 2.59547 5.85331 0.612960 0.146660 -0.248336
9.38729 2.49066 1.47642 1.064435 -1.157138 -0.135133
6.76853 5.01106 4.80116 0.399029 0.752582 1.141977
7.35165 3.07649 3.17846 1.885831 0.281663 -0.874239
6.31910 0.72856 0.91994 0.939528 -0.716312 -0.965128
8.52949 5.00565 -0.05268 0.289338 0.222963 -0.960997
9.77431 4.82005 9.03635 0.589847 3.232164 -0.646037
7.48047 2.64324 12.34484 0.753471 -1.231971 1.476747
9.83903 2.54958 8.08252 0.236712 -0.599688 -0.063647
6.93233 4.85711 11.60919 0.107332 1.127948 -0.373189
7.80035 3.14603 9.67762 -1.222559 0.158808 1.168106
6.30610 0.74369 7.56240 0.425682 -0.078136 -0.560249
8.78369 5.55216 6.70445 -0.514299 -0.510032 -0.826063
9.24125 9.73204 2.36882 -0.172966 0.644963 -1.740670
7.35600 7.44571 5.55142 -1.609120 0.477523 -1.273501
9.19120 7.22280 1.23616 0.486645 0.017683 0.484113
6.39190 9.76793 4.81625 -0.200387 -0.727492 -0.872372
7.18709 8.00925 2.74429 1.150709 0.503297 1.601163
6.13943 5.28885 0.49888 -2.796566 0.221508 0.742130
8.86453 0.43555 -0.11258 -0.240752 0.108440 1.094090
9.26682 9.90196 8.90730 0.305262 2.445820 -2.277502
7.28704 7.30551 12.06284 0.454388 1.680557 0.030692
9.61125 7.52275 8.11215 -0.299747 -1.177830 1.142573
6.66198 9.78791 11.87375 -0.199939 -0.041335 -0.475012
7.33025 8.18609 9.70161 0.485460 0.750959 -1.777611
6.27130 5.71755 7.35250 -1.933425 -0.317815 -0.000455
8.80473 0.69696 6.56812 0.110466 -0.373626 -0.338737
4.80650 2.76398 4.25998 2.521303 1.154245 -4.178284
5.24417 2.62296 10.67629 0.033337 0.507669 -1.802279
4.89022 7.47072 3.96049 -1.250467 -1.667565 1.301671
4.84864 7.75353 10.93610 -1.071783 1.557655 0.597460
9.89803 2.78939 4.38509 1.394754 0.224036 -1.222251
10.22630 3.03120 11.00944 0.512349 -2.231592 0.902690
9.75620 7.74566 4.22132 0.912249 5.292330 -1.427136
9.74590 7.99759 10.89905 3.221157 -0.591966 -2.965284
9.80797 1.70975 4.63419 0.221173 0.302009 -0.884332
4.10188 2.71063 4.95727 -2.622488 0.666615 3.541021
10.10764 1.89030 11.29526 -0.030412 2.342105 -0.020220
4.63295 2.62506 11.53270 -0.898383 0.164857 1.539937
9.51803 6.80340 4.45423 -0.456865 -3.887222 1.148347
4.27528 7.75703 4.82007 -0.154883 -0.052405 0.568209
9.68864 6.91480 10.84090 0.096254 -0.592907 0.523918
4.30925 8.25652 11.77377 0.157984 -0.166400 -0.069098
5.08865 1.74201 4.19742 0.493508 -1.567004 -0.428464
9.48279 3.23573 5.27857 -0.166459 0.844397 0.338334
5.40455 1.56372 10.48426 0.219632 -0.336121 -0.145117
9.85778 3.83508 11.68102 -0.659240 -0.930963 0.382764
5.03881 6.34198 4.07229 -0.392610 1.200577 -0.465000
9.32223 8.45329 5.06323 0.788442 -1.202504 -1.660189
4.75045 6.69519 11.12910 0.252064 -0.627008 -0.055332
9.37049 8.36812 11.75012 -1.883669 1.198216 3.317697
-----------------------------------------------------------------------------------
total drift: 0.011771 0.007376 0.015177
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.6164654078 eV
energy without entropy= -810.6712317096 energy(sigma->0) = -810.63472084
d Force = 0.1293921E+01[-0.160E+02, 0.186E+02] d Energy = 0.1045207E+01 0.249E+00
d Force = 0.7954887E+02[ 0.111E+03, 0.485E+02] d Ewald = 0.2915657E+02 0.504E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 693450 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 1005 -------------------------------------------
RANDOM_SEED = 599167370 694140 0
--------------------------------------- Ionic step 1006 -------------------------------------------
RANDOM_SEED = 599167370 694830 0
--------------------------------------- Ionic step 1007 -------------------------------------------
RANDOM_SEED = 599167370 695520 0
--------------------------------------- Ionic step 1008 -------------------------------------------
RANDOM_SEED = 599167370 696210 0
--------------------------------------- Ionic step 1009 -------------------------------------------
RANDOM_SEED = 599167370 696900 0
--------------------------------------- Ionic step 1010 -------------------------------------------
RANDOM_SEED = 599167370 697590 0
--------------------------------------- Ionic step 1011 -------------------------------------------
RANDOM_SEED = 599167370 698280 0
--------------------------------------- Ionic step 1012 -------------------------------------------
RANDOM_SEED = 599167370 698970 0
--------------------------------------- Ionic step 1013 -------------------------------------------
RANDOM_SEED = 599167370 699660 0
--------------------------------------- Ionic step 1014 -------------------------------------------
--------------------------------------------
Iteration 1014( 1) number of electron 511.9999737 magnetization
--------------------------------------------
Iteration 1014( 2) number of electron 511.9999737 magnetization
--------------------------------------------
Iteration 1014( 3) number of electron 511.9999737 magnetization
--------------------------------------------
Iteration 1014( 4) number of electron 512.0000323 magnetization
--------------------------------------------
Iteration 1014( 5) number of electron 512.0000323 magnetization
--------------------------------------------
Iteration 1014( 6) number of electron 512.0000326 magnetization
--------------------------------------------
Iteration 1014( 7) number of electron 512.0000326 magnetization
--------------------------------------------
Iteration 1014( 8) number of electron 512.0000325 magnetization
--------------------------------------------
Iteration 1014( 9) number of electron 512.0000326 magnetization
--------------------------------------------
Iteration 1014( 10) number of electron 512.0000326 magnetization
--------------------------------------------
Iteration 1014( 11) number of electron 512.0000326 magnetization
--------------------------------------------
Iteration 1014( 12) number of electron 512.0000326 magnetization
--------------------------------------------
Iteration 1014( 13) number of electron 512.0000326 magnetization
--------------------------------------------
Iteration 1014( 14) number of electron 512.0000326 magnetization
--------------------------------------------
Iteration 1014( 15) number of electron 512.0000326 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 5.3625975 4.0348689 7.0116344 -10.0490834 1.3622247 0.5475084
in kB 6.4125593 4.8248700 8.3844669 -12.0166288 1.6289394 0.6547070
external PRESSURE = 6.5406321 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.72 kB
total pressure = 14.26 kB
Total+kin. 15.229 11.720 15.822 -10.912 1.870 2.119
energy-cutoff : 400.00
volume of cell : 1339.84
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73197 0.65870 1.18971 0.681231 1.505092 1.011306
2.42846 0.63797 6.03222 -0.744216 -1.524302 1.861475
3.92356 3.20215 2.71694 -2.367323 -1.558265 1.189387
1.57779 3.01741 4.54453 -0.650047 -1.181625 -2.740151
4.68797 0.75658 7.78502 2.226202 1.141807 1.774467
2.52142 0.89263 13.12698 1.924201 0.510684 -2.084379
4.14998 3.19722 9.35621 -2.429197 0.931551 -0.002366
1.80451 3.19243 11.35591 -0.427407 1.355028 -0.987103
4.50605 5.59321 0.98592 -0.120752 0.331354 1.059906
2.17711 5.58712 6.03628 0.040073 -1.086530 -0.646893
3.70583 7.93551 2.62762 1.889199 -0.040248 1.755110
1.36424 7.85683 4.24781 0.953178 1.810324 3.306450
4.69894 5.69862 7.77046 -1.638885 -1.313262 -0.866743
2.29136 5.72553 13.02886 -1.826720 0.242547 1.568209
3.85518 8.04601 9.45431 0.024744 2.480504 1.426225
1.53924 8.08290 11.22053 -1.215487 -0.267848 1.740481
9.86107 0.91562 1.15242 -0.100468 0.899738 0.502479
7.17363 1.04433 6.23306 2.185076 0.310686 -0.194480
8.95477 3.18838 2.86636 1.598173 3.329004 -0.021972
6.50394 3.44866 4.54741 2.006994 0.350412 0.466535
9.93687 1.07718 7.69668 1.202703 1.044796 -1.476784
7.67422 1.19581 13.16556 -0.192221 -2.404222 -0.339542
9.30396 3.37343 9.49589 1.929272 0.066987 0.530189
6.87711 3.36506 11.10499 0.637395 0.434082 1.885959
9.58055 5.64509 1.09428 0.585923 -1.225653 0.877679
7.34944 6.04985 6.11420 -2.417310 -1.965384 1.260340
8.84502 8.11163 2.58316 -0.372715 0.968713 1.272730
6.42443 8.24673 4.29037 -2.257146 -0.022189 -0.432051
9.89725 5.99026 7.92680 -0.457068 -1.956812 -2.720224
7.43980 5.93749 12.86532 0.162668 0.899144 -1.380621
9.01114 8.44600 9.40064 -0.123283 1.967374 1.327297
6.45651 8.33549 11.08755 2.808114 -0.028451 0.283521
4.00446 4.71840 2.24573 0.991382 1.136028 0.587414
2.32426 2.16602 5.67694 0.722376 0.875918 0.545990
4.39713 2.27444 1.45926 0.385583 -1.116800 -0.322510
1.68007 4.54124 4.81546 1.004149 4.487955 2.184964
2.28507 2.84049 3.05498 1.569324 -0.260960 0.071836
1.18731 0.21219 0.74326 -0.245787 -0.592093 1.343162
3.50347 5.07594 -0.10640 -1.469202 -0.512913 -2.582711
4.27679 4.83808 9.07104 0.399485 -2.040196 0.563596
2.43365 2.44662 12.62863 1.079640 -1.006676 0.596739
4.25942 2.35528 7.95227 0.309221 -0.538471 0.552756
1.86377 4.79309 11.80995 0.509690 -0.906978 -1.185397
2.56179 2.94249 9.91720 1.124422 0.380595 0.120930
1.38122 0.38442 7.33328 -0.618681 -0.250367 -1.006883
3.68388 5.20837 6.54453 0.475242 0.432624 0.136561
4.00519 9.54772 2.39749 -0.188872 -0.643008 0.018748
2.24742 7.11212 5.45144 -1.200335 -0.723144 0.496690
4.25591 7.15536 1.30900 -0.192570 0.414642 -0.149890
1.71349 9.47274 4.53022 -1.230176 -0.743498 -0.170561
2.14629 7.64222 2.93750 0.820394 -0.942300 -3.749931
0.95845 4.81617 0.76378 0.204467 0.781591 -0.389162
3.23463 9.78801 -0.09477 0.749039 -0.125084 -0.261040
3.89681 9.64847 9.00203 0.238021 -0.336348 -0.568924
1.80068 7.21326 12.60271 1.451198 0.336001 -0.047920
4.33121 7.13955 8.29910 0.189589 0.875236 -2.196398
1.91711 9.58222 11.65099 -0.181378 1.703051 0.745316
2.36628 7.69436 9.92429 -0.939593 -0.652886 -1.080610
1.16539 5.31033 7.27570 -0.416214 0.811399 0.678976
3.49680 9.90089 6.30772 -0.882354 -0.113167 -0.557505
9.29411 4.89884 2.53896 -0.890727 -1.223467 -0.420799
6.98991 2.63070 5.87422 0.686562 -0.703802 0.495848
9.62427 2.49435 1.56139 -0.516090 -1.374659 -0.765219
6.79033 5.02177 4.94228 0.435267 0.077031 -0.540637
7.38494 2.95480 3.24880 0.627962 0.363745 -0.904060
6.38054 0.58773 0.91703 -0.865496 -0.058268 -0.397928
8.55918 5.05863 -0.03417 -0.909541 0.343266 -0.907973
9.75984 4.91687 9.10531 -0.486065 0.780736 0.908306
7.66345 2.53149 12.36994 -1.662133 2.610862 -1.987590
9.85469 2.65830 8.10935 -0.516988 -0.152909 0.442849
7.05498 4.87463 11.69021 -0.269420 -0.092955 -0.041437
7.70837 3.14199 9.75318 0.812276 0.171005 -1.265993
6.37792 0.79443 7.59938 -2.501354 -0.895208 0.559899
8.72650 5.53575 6.76168 0.843663 0.970342 0.216184
9.12185 9.70489 2.25938 0.150749 -0.413821 0.638629
7.16924 7.57791 5.57985 1.001961 -0.957192 0.856809
9.25353 7.25520 1.29899 0.479977 -1.016282 -0.818919
6.31045 9.85544 4.74315 0.030773 -0.724594 -0.156324
7.20545 8.09272 2.85298 0.706463 -0.318746 0.517166
5.99496 5.40940 0.47113 0.769235 -0.381957 0.281157
8.94802 0.48632 -0.08817 -1.789204 -0.828398 -0.392917
9.15660 10.01843 8.85392 0.251409 -2.043151 2.092046
7.37561 7.34675 11.99404 0.527132 -1.426301 2.046188
9.61728 7.53514 8.22521 0.242121 -0.349603 -0.464053
6.59459 9.77694 11.91968 -0.178583 -0.551333 -0.599102
7.43206 8.29684 9.68492 -2.282072 0.180868 0.580724
6.21201 5.67026 7.36771 2.308782 0.588813 -1.402129
8.76435 0.66741 6.63476 -0.292251 0.447231 -0.876667
4.90530 2.84681 4.24248 -1.316590 -1.397057 -2.453204
5.22303 2.70081 10.69868 0.540744 3.099715 1.474100
4.74191 7.34109 4.13075 1.435143 -0.776087 -0.983831
4.79563 7.61973 10.95871 -0.323772 1.407021 0.106572
9.99573 2.91240 4.31867 -2.000577 -0.308620 1.794450
10.22078 3.07565 11.17405 -0.711604 1.378905 -1.294243
9.82087 7.79470 4.17279 -1.741847 0.056768 -0.936691
9.93720 8.03647 10.94014 1.771870 0.139415 -4.679390
10.07974 1.82504 4.45250 -0.387098 -0.278857 0.153871
4.47247 2.77360 5.17549 -1.872174 1.093779 2.247225
10.31942 2.07953 11.53215 -0.475397 -1.398596 -0.098389
4.78987 2.78329 11.68771 -0.908657 -0.241739 0.365314
9.81703 6.78071 4.58359 -0.409904 -0.182411 -0.171126
4.31118 7.33908 5.11790 -0.637446 0.925998 0.379290
0.09563 6.57311 10.97100 -0.721645 -0.780886 0.380953
4.21871 7.99215 11.83312 0.312257 -0.143075 -0.185738
4.91099 1.72520 4.17653 0.939986 0.294193 -0.583862
9.25897 3.29832 5.16810 1.890238 -0.650813 -1.042859
5.67958 1.80104 10.63441 0.669476 -3.966112 -0.502934
9.73895 3.61638 12.02967 0.094966 -0.129393 -0.719346
4.92515 6.18196 4.12936 0.054768 1.885193 -0.760772
9.27848 8.48113 4.83508 0.170976 -0.047726 0.484467
4.67494 6.53872 10.87750 0.623356 -0.370958 0.337360
9.55074 8.30467 11.82302 -1.836351 0.606196 3.410292
-----------------------------------------------------------------------------------
total drift: 0.048088 -0.028711 -0.003762
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.3473687278 eV
energy without entropy= -810.4347575172 energy(sigma->0) = -810.37649832
d Force =-0.4008448E+00[-0.153E+02, 0.145E+02] d Energy =-0.2690967E+00-0.132E+00
d Force =-0.1863516E+03[-0.225E+03,-0.148E+03] d Ewald =-0.2135793E+03 0.272E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 700350 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 1015 -------------------------------------------
RANDOM_SEED = 599167370 701040 0
--------------------------------------- Ionic step 1016 -------------------------------------------
RANDOM_SEED = 599167370 701730 0
--------------------------------------- Ionic step 1017 -------------------------------------------
RANDOM_SEED = 599167370 702420 0
--------------------------------------- Ionic step 1018 -------------------------------------------
RANDOM_SEED = 599167370 703110 0
--------------------------------------- Ionic step 1019 -------------------------------------------
RANDOM_SEED = 599167370 703800 0
--------------------------------------- Ionic step 1020 -------------------------------------------
RANDOM_SEED = 599167370 704490 0
--------------------------------------- Ionic step 1021 -------------------------------------------
RANDOM_SEED = 599167370 705180 0
--------------------------------------- Ionic step 1022 -------------------------------------------
RANDOM_SEED = 599167370 705870 0
--------------------------------------- Ionic step 1023 -------------------------------------------
RANDOM_SEED = 599167370 706560 0
--------------------------------------- Ionic step 1024 -------------------------------------------
RANDOM_SEED = 599167370 707250 0
--------------------------------------- Ionic step 1025 -------------------------------------------
RANDOM_SEED = 599167370 707940 0
--------------------------------------- Ionic step 1026 -------------------------------------------
RANDOM_SEED = 599167370 708630 0
--------------------------------------- Ionic step 1027 -------------------------------------------
RANDOM_SEED = 599167370 709320 0
--------------------------------------- Ionic step 1028 -------------------------------------------
RANDOM_SEED = 599167370 710010 0
--------------------------------------- Ionic step 1029 -------------------------------------------
RANDOM_SEED = 599167370 710700 0
--------------------------------------- Ionic step 1030 -------------------------------------------
RANDOM_SEED = 599167370 711390 0
--------------------------------------- Ionic step 1031 -------------------------------------------
RANDOM_SEED = 599167370 712080 0
--------------------------------------- Ionic step 1032 -------------------------------------------
RANDOM_SEED = 599167370 712770 0
--------------------------------------- Ionic step 1033 -------------------------------------------
RANDOM_SEED = 599167370 713460 0
--------------------------------------- Ionic step 1034 -------------------------------------------
RANDOM_SEED = 599167370 714150 0
--------------------------------------- Ionic step 1035 -------------------------------------------
RANDOM_SEED = 599167370 714840 0
--------------------------------------- Ionic step 1036 -------------------------------------------
RANDOM_SEED = 599167370 715530 0
--------------------------------------- Ionic step 1037 -------------------------------------------
RANDOM_SEED = 599167370 716220 0
--------------------------------------- Ionic step 1038 -------------------------------------------
RANDOM_SEED = 599167370 716910 0
--------------------------------------- Ionic step 1039 -------------------------------------------
--------------------------------------------
Iteration 1039( 1) number of electron 512.0000326 magnetization
--------------------------------------------
Iteration 1039( 2) number of electron 512.0000326 magnetization
--------------------------------------------
Iteration 1039( 3) number of electron 512.0000326 magnetization
--------------------------------------------
Iteration 1039( 4) number of electron 512.0000052 magnetization
--------------------------------------------
Iteration 1039( 5) number of electron 512.0000047 magnetization
--------------------------------------------
Iteration 1039( 6) number of electron 512.0000041 magnetization
--------------------------------------------
Iteration 1039( 7) number of electron 512.0000044 magnetization
--------------------------------------------
Iteration 1039( 8) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 1039( 9) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 1039( 10) number of electron 512.0000044 magnetization
--------------------------------------------
Iteration 1039( 11) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 1039( 12) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 1039( 13) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 1039( 14) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 1039( 15) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 1039( 16) number of electron 512.0000043 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 10.1715859 -5.2472141 -17.5451592 -7.7017404 3.8568452 10.3681528
in kB 12.0621865 -6.2225179 -20.8062916 -9.1332689 4.5737200 12.2952895
external PRESSURE = -4.9888744 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.92 kB
total pressure = 1.93 kB
Total+kin. 18.863 0.896 -13.957 -9.736 3.993 11.351
energy-cutoff : 400.00
volume of cell : 1351.06
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64046 0.57857 1.23956 2.258115 -0.822710 0.270748
2.33443 0.64653 6.09643 0.401392 1.375416 2.132051
3.98760 3.07785 2.85212 -0.399090 1.471197 0.170079
1.53824 3.03470 4.56287 2.170505 0.076148 0.209161
4.80244 0.71715 7.98444 -0.075950 0.206321 -0.742093
2.58170 0.85700 13.06507 -1.103869 1.829922 2.018170
4.17637 3.26123 9.56010 2.783138 1.586420 -0.418997
1.81664 3.33892 11.39347 -0.138967 -1.583917 -0.056180
4.53444 5.55824 1.05701 2.925469 -0.112922 -0.402970
2.07731 5.58574 6.13511 2.211950 1.701772 2.088384
3.74288 7.85228 2.80497 2.929075 0.177321 -1.762852
1.50947 7.89796 4.29334 -1.391752 0.292028 0.895787
4.68249 5.79575 7.76555 0.416883 -2.215673 -0.112210
2.27599 5.79057 13.23023 -0.864822 2.549312 -0.588222
3.84858 8.09616 9.49653 1.014567 1.034014 1.086699
1.46327 8.08879 11.21162 -0.670912 -2.138748 -0.773785
9.75726 0.88315 1.11940 2.012688 1.048530 1.036123
7.29942 0.92151 6.22945 -2.902499 -1.842313 2.074859
9.14211 3.30357 2.90259 -0.795381 -0.316417 -0.452117
6.71198 3.32905 4.48591 -0.053873 -0.656509 2.568094
9.87389 1.14393 7.70797 1.818113 -0.377038 0.479890
7.54546 1.07174 13.04084 -1.932367 0.388080 0.641108
9.46685 3.51904 9.51071 -1.766347 -0.277717 0.876130
6.97939 3.31153 11.18337 0.475183 1.840503 -0.829275
9.54424 5.65237 1.17589 -0.774061 0.680013 1.846650
7.28801 5.92852 6.07450 0.195094 1.854592 1.510316
8.85345 8.28087 2.73833 -0.058559 0.034507 -1.366447
6.33849 8.19128 4.32190 0.521295 1.737945 3.005411
9.89153 6.06970 7.85007 -4.124519 0.735777 -1.223515
7.54100 5.91092 12.96784 -1.674147 -0.505548 -1.475490
9.03267 8.54406 9.41846 -2.192162 -2.558050 -1.634834
6.68410 8.20708 11.05342 -0.381061 0.840388 0.314050
4.45103 4.63991 2.32866 -1.494089 -2.258263 1.936600
2.47281 2.25677 5.70709 -1.344300 -0.605930 -0.027750
4.45014 2.11718 1.63019 -0.287124 0.727000 0.183978
1.56223 4.61392 5.03858 -0.664978 -1.316004 -2.071710
2.30316 2.81970 3.09947 1.464346 0.917270 0.087394
1.26716 0.16706 0.88682 -1.696497 0.193021 -1.774677
3.50773 5.19079 -0.07316 -1.204734 -0.956996 -1.081106
4.51292 4.84198 9.09414 -0.259963 -0.410622 -0.324369
2.50055 2.43715 12.56395 0.351324 -1.920120 0.180563
4.60737 2.26586 8.36440 -0.730039 0.992615 -0.273434
2.00081 4.75826 12.08023 -0.687710 0.381166 -1.218737
2.62867 3.29087 9.94522 -2.063161 -0.472356 1.070234
0.67554 10.00422 7.01089 1.326184 0.601422 -1.606496
3.63619 5.25475 6.57017 0.425447 0.409012 0.544161
4.06239 9.46284 2.45112 -0.868956 -1.060408 0.039290
2.19101 7.15371 5.62302 -1.179770 -0.364958 -0.605260
4.34573 7.08792 1.38420 -0.904786 2.490295 2.469942
1.80496 9.52894 4.54906 -0.773461 -1.754629 -1.249468
2.18117 7.44483 2.86382 -0.408145 0.237492 0.485502
0.93868 5.03558 0.89633 0.300515 -0.154086 0.105448
4.11311 0.74182 13.57307 -1.375821 -1.028807 -0.548784
4.03069 9.66416 9.16102 -0.252269 0.115377 0.325664
1.92623 7.28585 12.53498 0.853838 -1.976057 1.278790
4.35291 7.29971 8.21482 0.033110 -0.407348 -1.329554
1.74635 9.54995 11.70264 0.182701 3.092522 0.318512
2.29341 7.86643 9.81420 -1.260251 -0.753229 0.513777
1.18238 5.41256 7.48337 2.156565 0.220548 -1.197870
3.28202 10.02263 6.59906 0.710369 -0.198089 0.577791
9.14325 4.94482 2.72721 1.174026 0.462642 -2.959778
7.06732 2.42171 5.93583 -0.199978 4.026129 -2.348118
9.54060 2.49449 1.52446 0.417838 -0.341887 -0.231306
7.07411 4.87839 4.90365 -0.451861 -0.581648 -1.580916
7.60335 2.86125 3.22787 -0.665126 -0.091143 -0.207882
5.65618 9.99013 0.43751 0.813855 0.500544 0.405194
8.68933 4.94812 -0.06830 0.054344 1.090185 0.773614
9.74499 5.07940 9.09318 -0.652240 -0.706577 1.567068
7.44808 2.62946 12.53731 1.069420 -2.437354 1.323733
9.84905 2.67439 8.18050 0.219257 0.457431 -0.291586
7.08995 4.83662 11.78189 0.773017 1.883083 0.101242
7.81640 3.06290 9.79160 1.572185 0.908831 0.090495
5.85575 10.20648 7.35471 1.481879 0.131000 -0.967923
8.75314 5.63254 6.66461 1.996570 0.162575 0.862252
8.94695 9.87535 2.36011 0.483947 -0.408998 -0.846401
7.08736 7.56522 5.67790 0.562795 -2.222158 -0.329243
9.23565 7.28051 1.45206 0.035728 -0.780845 -0.049088
6.20970 9.77509 4.85252 0.506352 -1.060666 -1.959044
7.27945 8.02328 3.04472 -0.509753 -0.357106 -0.609887
6.08076 5.38359 0.53205 0.324037 -0.229534 -0.282561
8.70541 0.40536 -0.00782 1.492144 -0.517291 0.036308
9.32942 9.97219 8.83439 -0.066875 1.640466 1.128736
7.54944 7.39387 12.25209 -0.544159 -0.201087 -0.674304
9.47702 7.62343 8.12310 0.559110 -0.882695 0.558248
6.67790 9.75721 11.68648 0.572157 -0.302522 -0.564902
7.33312 8.38221 9.52433 1.348033 -0.585797 1.508835
6.25167 5.61292 7.29095 -1.443335 0.300765 0.106172
8.83839 0.77351 6.57645 0.309830 -0.977992 -0.454988
4.91936 3.03979 4.44385 1.115905 -3.973095 -3.042843
5.28081 2.94013 11.02272 -3.266653 -1.367811 0.118571
4.70275 7.47650 4.41245 -0.189119 -0.520827 -3.213495
4.90220 7.69880 10.92357 -0.334463 -1.932481 3.254543
10.07169 2.84779 4.37787 1.066207 -2.623687 -1.338619
10.25573 3.15805 11.19689 -0.914110 1.006135 -1.394522
9.88154 7.91762 4.15314 0.821906 2.163736 1.708601
9.83763 8.12274 10.95081 1.277997 1.572950 1.729105
10.22656 1.70693 4.25889 -0.116677 1.256121 -0.166066
4.56494 3.76186 5.04029 -1.738059 2.655528 2.659449
10.12965 2.05135 11.31921 0.200089 0.808744 0.259364
4.80419 3.53772 11.83532 0.238812 -0.287351 -0.054105
9.83695 6.84739 4.08361 -0.142088 -1.124635 1.050836
4.22963 7.68584 5.32468 -0.732439 1.145790 1.232780
9.84503 7.14838 11.53647 -0.824933 1.191074 -0.944692
4.47739 8.04472 12.01480 0.686467 -0.594882 -2.486015
4.83100 2.02355 4.91398 -0.188404 0.841281 -0.207810
9.62453 2.86784 5.32237 -1.255680 0.719262 1.529161
5.11473 1.85235 11.32827 0.158249 1.007421 -0.359941
9.53627 3.77557 11.84680 1.149189 -0.989772 -0.318300
4.94976 6.43497 4.56429 -0.254884 -0.980209 -0.625050
9.51429 8.48401 5.12421 0.193754 -1.636968 -1.514511
4.81871 6.52074 10.98869 0.333758 1.820205 -0.046403
9.46477 9.05283 11.56566 0.288697 -1.796116 -0.122392
-----------------------------------------------------------------------------------
total drift: -0.011809 0.031244 0.004769
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.2595793254 eV
energy without entropy= -810.3606995683 energy(sigma->0) = -810.29328607
d Force =-0.1051519E+01[-0.170E+02, 0.149E+02] d Energy =-0.8778940E-01-0.964E+00
d Force =-0.3348074E+02[ 0.796E+02,-0.147E+03] d Ewald =-0.8423587E+02 0.508E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 717600 0
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 1040 -------------------------------------------
RANDOM_SEED = 599167370 718290 0
--------------------------------------- Ionic step 1041 -------------------------------------------
RANDOM_SEED = 599167370 718980 0
--------------------------------------- Ionic step 1042 -------------------------------------------
RANDOM_SEED = 599167370 719670 0
--------------------------------------- Ionic step 1043 -------------------------------------------
RANDOM_SEED = 599167370 720360 0
--------------------------------------- Ionic step 1044 -------------------------------------------
RANDOM_SEED = 599167370 721050 0
--------------------------------------- Ionic step 1045 -------------------------------------------
RANDOM_SEED = 599167370 721740 0
--------------------------------------- Ionic step 1046 -------------------------------------------
RANDOM_SEED = 599167370 722430 0
--------------------------------------- Ionic step 1047 -------------------------------------------
RANDOM_SEED = 599167370 723120 0
--------------------------------------- Ionic step 1048 -------------------------------------------
RANDOM_SEED = 599167370 723810 0
--------------------------------------- Ionic step 1049 -------------------------------------------
--------------------------------------------
Iteration 1049( 1) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 1049( 2) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 1049( 3) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 1049( 4) number of electron 511.9999945 magnetization
--------------------------------------------
Iteration 1049( 5) number of electron 511.9999946 magnetization
--------------------------------------------
Iteration 1049( 6) number of electron 511.9999943 magnetization
--------------------------------------------
Iteration 1049( 7) number of electron 511.9999942 magnetization
--------------------------------------------
Iteration 1049( 8) number of electron 511.9999943 magnetization
--------------------------------------------
Iteration 1049( 9) number of electron 511.9999943 magnetization
--------------------------------------------
Iteration 1049( 10) number of electron 511.9999943 magnetization
--------------------------------------------
Iteration 1049( 11) number of electron 511.9999943 magnetization
--------------------------------------------
Iteration 1049( 12) number of electron 511.9999943 magnetization
--------------------------------------------
Iteration 1049( 13) number of electron 511.9999943 magnetization
--------------------------------------------
Iteration 1049( 14) number of electron 511.9999943 magnetization
--------------------------------------------
Iteration 1049( 15) number of electron 511.9999943 magnetization
--------------------------------------------
Iteration 1049( 16) number of electron 511.9999943 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 6.7028454 6.6842245 -5.3832107 -8.6160790 -11.1765003 -1.4275041
in kB 7.9373160 7.9152657 -6.3746428 -10.2029120 -13.2348890 -1.6904091
external PRESSURE = 3.1593130 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.64 kB
total pressure = 9.80 kB
Total+kin. 13.861 14.565 0.959 -10.494 -11.630 -1.395
energy-cutoff : 400.00
volume of cell : 1352.99
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67749 0.49715 1.20446 -0.700099 0.819046 0.670014
2.35574 0.64072 6.12418 2.261080 0.457012 -0.622617
4.04333 3.05503 2.89350 2.343362 0.608758 -0.416786
1.64689 3.06719 4.51131 -0.041730 -0.134202 1.878033
4.85405 0.69811 8.02881 -0.331397 1.236271 0.102432
2.46473 0.90200 13.12725 1.615523 -0.211332 -0.385944
4.17607 3.34072 9.53511 -1.475218 -2.476199 1.034427
1.82316 3.22157 11.41883 -1.396360 1.689915 -1.326996
4.63822 5.50089 1.13759 -0.971460 0.137082 -0.517954
2.07768 5.62920 6.15258 -0.980666 0.773171 -0.121506
3.88671 7.85027 2.75281 -3.952251 0.847490 0.776180
1.57880 7.90599 4.32705 -1.175763 0.467461 -2.804019
4.67829 5.71711 7.61898 2.073559 1.314840 4.049288
2.24668 5.84226 13.18018 -0.358132 -3.403816 0.372182
3.94712 8.10554 9.43798 -1.337041 -0.037764 2.912245
1.43062 8.02792 11.20355 -0.611264 2.357991 0.946011
9.86387 0.85366 1.14062 -5.471248 0.353157 1.939426
7.19689 0.87782 6.28087 2.992724 1.155324 -1.633607
9.11227 3.30062 2.82142 -0.287637 -2.186278 1.594813
6.69785 3.28727 4.60182 0.479272 1.108245 -2.707540
9.95847 1.09298 7.67085 0.363110 -0.309609 1.744580
7.52911 1.04257 13.04259 0.313583 -1.455671 0.922770
9.41001 3.51363 9.47972 0.794105 0.056738 -0.604926
6.91141 3.34612 11.17438 -0.577865 -0.951916 -0.894939
9.55752 5.73449 1.16670 1.519031 -1.535902 0.750166
7.33495 5.91902 6.07717 0.383683 -2.071798 -0.777340
8.78002 8.29091 2.74223 2.828936 -1.899519 0.659771
6.33011 8.20496 4.33262 0.546281 -3.225928 0.313667
9.72571 6.04810 7.85511 2.370791 -0.397870 0.690820
7.62337 5.88236 12.92895 -2.683566 -0.368426 -1.142172
8.95571 8.51593 9.35630 1.925367 1.109678 -0.139179
6.65206 8.18489 11.04578 1.383556 0.063797 0.044935
4.51240 4.62334 2.51715 -0.583973 -0.182241 -1.312462
2.42302 2.19428 5.72251 -0.559931 1.434732 -0.373975
4.41908 2.05491 1.67904 0.261711 -0.360741 -0.775320
1.51730 4.66561 4.96804 0.902688 -0.555791 -0.221055
2.48532 2.87603 3.16062 -0.901969 0.302460 -0.657070
1.10146 0.22286 0.75289 3.374755 -0.764357 -0.722513
3.48142 5.15609 -0.01775 0.556139 -0.182386 0.430765
4.44389 4.77332 8.96031 0.523731 2.308106 -1.208726
2.48804 2.41133 12.57982 0.724635 -1.251485 1.616680
4.63633 2.23756 8.43539 -0.006378 0.956166 -0.845089
1.85641 4.70463 12.00274 0.678753 3.193311 1.307014
2.53645 3.18727 9.99849 2.604784 -0.145966 -2.217563
0.75659 9.96271 6.92637 -1.469290 -0.126296 1.109929
3.60585 5.33418 6.58780 -0.976134 -1.281523 -2.144712
4.01814 9.40303 2.39810 0.091785 1.161291 -0.562737
2.22970 7.17655 5.57392 0.073493 -1.898672 2.241263
4.35444 7.06731 1.50681 1.664578 -2.004243 -2.339742
1.81577 9.51534 4.54204 0.026135 -0.171362 -0.123656
2.25244 7.42239 2.88768 0.613469 0.800988 0.687148
0.98610 4.91854 0.90621 -1.291752 1.146187 -0.214797
3.55997 10.36373 13.35653 -0.380659 -0.255556 0.807693
4.03124 9.74082 9.24544 0.373609 -1.579419 -0.308579
1.85716 7.26378 12.62236 0.073961 1.476573 -1.472838
4.40941 7.28659 8.15996 0.084419 -1.077614 -1.493485
1.56909 9.67022 11.71988 0.118127 -1.672460 -1.040579
2.27338 7.86074 9.81670 1.583328 -0.410584 0.179645
1.12510 5.42269 7.45327 -0.408997 0.385419 -0.162780
3.35833 10.10873 6.61696 0.276190 -0.799021 -0.047499
9.20966 4.90081 2.58403 0.303031 0.771289 -1.386570
7.14833 2.47131 5.86906 0.558393 -2.099137 2.278972
9.56151 2.38919 1.53955 -0.110947 1.015917 -0.578446
7.12003 4.85154 4.84496 -0.260411 0.689666 0.463448
7.51716 2.87609 3.19905 0.628909 0.417022 0.438316
5.69088 9.95960 0.47979 1.242219 -0.041325 -0.440078
8.73469 4.93879 -0.08559 0.243954 1.452070 0.831080
9.55363 5.15069 9.21223 -0.316618 -0.206921 -0.508937
7.28182 2.52978 12.52866 1.063628 -0.670793 0.033651
9.88135 2.64070 8.13080 -0.075351 1.335429 0.536153
7.17896 4.79864 11.74792 0.524623 2.424811 0.793830
7.86433 3.10904 9.79714 -1.813463 -0.041245 1.090826
5.96461 10.15104 7.37828 -1.644222 -0.154881 1.026287
8.79150 5.50239 6.69084 -0.779500 0.249149 -0.865405
9.08839 9.83419 2.39003 -0.004960 -0.071601 -0.948173
7.17732 7.40472 5.57229 -0.271605 1.927658 -0.909745
9.22779 7.30002 1.45334 -0.110157 -0.261929 -0.418399
6.21854 9.73985 4.74995 0.610372 1.407155 0.887883
7.21576 7.90375 2.97052 -0.455557 0.799330 0.549657
6.11344 5.41811 0.50679 1.192188 -0.578384 -0.688005
8.26972 10.02227 -0.16988 -0.248145 0.223878 -0.362679
9.27939 10.01411 8.88497 -0.049171 1.404680 -1.212747
7.51196 7.28276 12.10454 0.459246 -0.171768 0.537593
9.53695 7.62870 8.12324 -0.276528 -0.656883 0.040552
6.64821 9.68415 11.64552 0.681851 1.563262 0.881035
7.40723 8.27647 9.56521 -2.207232 -0.812579 0.774573
6.26042 5.66404 7.24914 -1.405252 -0.445558 0.419138
8.86931 0.74412 6.55732 -2.129419 -0.840709 -0.881545
4.93733 3.01400 4.48903 0.363065 -1.865618 -2.148822
5.07853 2.93157 11.06040 0.812869 -0.625943 -0.586770
4.62224 7.46906 4.28148 2.554415 1.121052 2.247195
4.99532 7.60560 10.95121 -3.496757 -1.519859 -0.019544
0.02503 2.38222 4.40502 -2.374757 -1.584744 -1.146440
10.31137 3.20791 11.01914 1.035435 -2.195311 -0.728805
-0.17830 7.48965 4.31767 -2.696031 2.173018 -0.694410
9.81247 8.34195 10.93629 0.252934 -1.106479 0.600380
10.07554 1.73557 4.74166 0.387466 1.565262 -1.296410
4.48804 3.85519 4.84326 -1.280453 2.900154 1.492841
0.28552 1.64029 11.18318 -1.070680 0.920425 0.291423
4.57101 3.57523 11.78192 0.226357 -0.212925 0.781738
9.94576 6.92722 4.66203 -0.593280 -0.260253 0.252154
4.38946 7.94247 5.26326 -0.835755 0.226101 -0.752192
9.49515 7.31069 11.11917 0.382306 -0.532809 0.360192
4.44327 8.07526 11.83312 0.610524 -0.449860 -0.678130
4.53129 2.25124 5.09513 -0.003690 -1.228292 0.843954
9.63452 3.35528 5.05111 -0.514093 0.906955 1.318459
4.91092 1.80206 11.24749 0.204616 1.700704 -0.046814
9.80681 3.73019 11.79376 -1.006172 -0.082171 1.267847
4.46556 6.43123 4.48584 0.551805 -1.037239 -0.115013
9.58414 8.76250 4.94574 0.473460 -1.593778 -0.291662
4.83042 6.45337 11.06740 0.524168 1.775042 -0.197564
9.35394 8.87550 11.80211 0.291930 0.032044 -0.606944
-----------------------------------------------------------------------------------
total drift: 0.019029 -0.011657 -0.029875
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.8958732898 eV
energy without entropy= -810.9381177869 energy(sigma->0) = -810.90995479
d Force = 0.4120391E+00[-0.151E+02, 0.159E+02] d Energy = 0.6362940E+00-0.224E+00
d Force =-0.7014582E+02[-0.911E+02,-0.492E+02] d Ewald =-0.8344674E+02 0.133E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 724500 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 1050 -------------------------------------------
RANDOM_SEED = 599167370 725190 0
--------------------------------------- Ionic step 1051 -------------------------------------------
--------------------------------------------
Iteration 1051( 1) number of electron 511.9999943 magnetization
--------------------------------------------
Iteration 1051( 2) number of electron 511.9999943 magnetization
--------------------------------------------
Iteration 1051( 3) number of electron 511.9999943 magnetization
--------------------------------------------
Iteration 1051( 4) number of electron 512.0000058 magnetization
--------------------------------------------
Iteration 1051( 5) number of electron 512.0000057 magnetization
--------------------------------------------
Iteration 1051( 6) number of electron 512.0000058 magnetization
--------------------------------------------
Iteration 1051( 7) number of electron 512.0000058 magnetization
--------------------------------------------
Iteration 1051( 8) number of electron 512.0000058 magnetization
--------------------------------------------
Iteration 1051( 9) number of electron 512.0000058 magnetization
--------------------------------------------
Iteration 1051( 10) number of electron 512.0000058 magnetization
--------------------------------------------
Iteration 1051( 11) number of electron 512.0000058 magnetization
--------------------------------------------
Iteration 1051( 12) number of electron 512.0000058 magnetization
--------------------------------------------
Iteration 1051( 13) number of electron 512.0000058 magnetization
--------------------------------------------
Iteration 1051( 14) number of electron 512.0000058 magnetization
--------------------------------------------
Iteration 1051( 15) number of electron 512.0000058 magnetization
--------------------------------------------
Iteration 1051( 16) number of electron 512.0000058 magnetization
--------------------------------------------
Iteration 1051( 17) number of electron 512.0000058 magnetization
--------------------------------------------
Iteration 1051( 18) number of electron 512.0000058 magnetization
--------------------------------------------
Iteration 1051( 19) number of electron 512.0000058 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 7.9132444 -2.3215656 3.0470591 -10.4141598 -9.3594498 0.8696420
in kB 9.3676521 -2.7482557 3.6070907 -12.3282211 -11.0796616 1.0294771
external PRESSURE = 3.4088290 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.69 kB
total pressure = 10.09 kB
Total+kin. 15.077 4.823 10.384 -12.432 -11.322 0.424
energy-cutoff : 400.00
volume of cell : 1353.43
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67444 0.48253 1.20325 0.542087 1.397321 -0.015422
2.37268 0.65891 6.12891 1.194703 0.626802 0.747992
4.09672 3.05973 2.89250 0.383603 0.970425 -0.083148
1.66582 3.04401 4.49542 -1.689487 1.600713 2.367795
4.85665 0.73352 8.02418 -0.229186 0.281465 0.742642
2.48943 0.91714 13.14673 0.431731 -0.901667 -1.624371
4.15216 3.33041 9.52346 -0.343995 -0.024951 2.582633
1.80393 3.20586 11.41716 -0.166663 3.815014 -1.926435
4.64820 5.48803 1.14330 -0.609063 0.060669 -1.773503
2.07198 5.61772 6.14820 -0.865700 1.475771 -0.067341
3.90516 7.84611 2.78972 -3.049238 0.331099 -3.604189
1.59079 7.91763 4.30273 -1.888908 -0.226652 -1.306320
4.66506 5.72820 7.63826 2.725527 0.941311 2.509263
2.23990 5.84675 13.20308 0.253276 -2.334011 -1.248580
3.94447 8.07972 9.44580 -0.976635 0.175075 2.437861
1.42374 8.02217 11.22058 -0.253156 3.109990 -1.400876
9.85759 0.83292 1.12618 -5.858071 0.415686 3.120526
7.18847 0.89012 6.30955 3.290472 0.046838 -2.555853
9.10639 3.29765 2.81898 -0.180343 -3.535706 1.498309
6.70260 3.29888 4.58235 0.538850 0.728286 -0.373165
9.96218 1.06967 7.65306 -0.028338 1.516518 3.366995
7.53627 1.03145 13.04272 -0.048360 -1.251921 -0.170856
9.42833 3.53118 9.48678 -0.526121 -0.931282 -0.824855
6.90757 3.36578 11.17108 -0.539227 -1.026686 -1.573357
9.57682 5.73909 1.15909 0.734193 -2.403058 0.518350
7.31761 5.89537 6.09456 1.488392 -0.490329 -2.259557
8.78788 8.24152 2.71190 1.859731 0.207375 2.104766
6.32572 8.18039 4.32305 0.947675 -1.081627 0.557785
9.73197 6.04356 7.86598 1.447581 -1.170774 0.160079
7.63399 5.87396 12.91837 -3.294730 0.229462 -1.577527
8.95773 8.51985 9.34298 0.780340 0.876425 0.479965
6.66514 8.18494 11.02770 0.271891 -1.210380 1.160237
4.48745 4.65178 2.49100 -0.459051 -1.597639 0.122714
2.39916 2.23075 5.72172 -0.113476 0.104781 0.515575
4.41920 2.05659 1.68705 0.427764 -0.858210 -1.302929
1.53634 4.68618 4.96642 0.661359 -1.714819 -0.993025
2.48548 2.90289 3.17572 1.258132 0.114809 -2.085707
1.09207 0.20272 0.75948 4.189442 -0.634245 -1.199126
3.48427 5.13519 0.00644 -0.242820 -0.153716 -0.012000
4.44193 4.79995 8.93593 0.074707 0.311784 0.115528
2.49341 2.42371 12.55492 1.163730 -2.157178 2.711578
4.64098 2.26543 8.46380 0.448688 -0.280668 -1.986961
1.83183 4.73714 11.99858 0.751989 1.946127 0.865748
2.56815 3.16523 9.99108 1.161901 -0.059314 -1.339412
0.73328 9.97123 6.93031 0.623969 -0.081657 -0.083052
3.60381 5.35920 6.57344 -0.464888 -1.302685 -1.797889
4.02678 9.43288 2.38103 -0.108813 -0.887077 0.680063
2.21015 7.18451 5.59078 -0.158444 -1.419762 1.468194
4.38680 7.01971 1.48012 0.321863 1.336956 0.461469
1.81503 9.52888 4.57800 0.017588 -0.705957 -1.108904
2.28190 7.44138 2.88981 0.408433 0.718073 0.380723
0.97459 4.88880 0.88270 -1.422091 1.435358 0.438931
3.56067 10.34171 13.35708 -0.099358 -0.069171 0.899680
4.02007 9.73196 9.21582 0.445110 -1.728757 -0.269924
1.85203 7.30167 12.58924 0.833614 -0.888851 0.830232
4.42216 7.26741 8.13761 -0.160062 0.186107 -0.591135
1.58191 9.66431 11.70484 0.361738 -0.613523 -0.062447
2.28533 7.83905 9.80023 0.989153 -0.372306 0.852120
1.10974 5.41126 7.43406 -0.524421 0.326993 0.325185
3.36832 10.10041 6.61153 0.070160 -0.285590 -0.181719
9.23502 4.85051 2.55633 0.354542 2.456198 -1.659795
7.16208 2.44970 5.87737 0.079314 -0.588383 1.136072
9.55135 2.37800 1.51988 -0.231791 0.962722 -0.198397
7.14197 4.86470 4.83883 -0.585085 -0.163208 0.030355
7.50307 2.88861 3.21839 1.082833 0.198443 -0.492714
5.71572 9.95080 0.46521 -0.061785 0.085939 0.314362
8.73026 4.94815 -0.09336 1.028248 1.412064 1.343496
9.50096 5.15648 9.24429 0.192745 0.423202 -1.095209
7.25011 2.51234 12.49176 1.551413 -1.301563 0.843991
9.89358 2.66662 8.11829 -0.044239 0.430297 0.562748
7.23389 4.80810 11.70457 0.574545 2.652613 1.299746
7.83995 3.12497 9.78164 -0.763970 -0.038752 1.004609
5.96089 10.11772 7.38681 -1.774265 0.183905 1.054375
8.78440 5.49885 6.66882 0.194183 0.556728 0.155680
9.09363 9.80836 2.40696 0.038739 0.227873 -1.949393
7.18453 7.38492 5.49428 -0.021679 0.702047 0.332146
9.20580 7.29200 1.44878 0.440720 -1.019060 -1.058597
6.21951 9.76035 4.72690 0.738770 0.513725 1.205784
7.20595 7.90359 2.96292 -0.243187 0.558822 0.075501
6.11512 5.42643 0.49777 1.517957 -0.955555 -0.870257
8.26559 10.01151 -0.17350 -0.128391 0.151441 -0.574132
9.23711 10.01468 8.86908 0.091177 1.531860 -1.175365
7.51199 7.27401 12.09327 0.659084 -0.191728 0.736168
9.51952 7.60626 8.15462 0.005435 -0.711911 -0.656183
6.64040 9.65595 11.63403 0.805394 2.653803 1.487510
7.39523 8.25252 9.59399 -0.808591 -0.515932 -0.728066
6.28123 5.65289 7.23080 -3.390741 -0.540871 1.828102
8.87437 0.72442 6.59103 -3.245065 -0.966056 -1.859314
4.94000 3.00769 4.50237 -3.596111 0.324401 0.956427
5.09408 2.95363 11.10172 0.130996 2.249933 -1.561629
4.62831 7.47678 4.27084 2.951665 -2.798583 2.954226
5.00037 7.55083 10.97908 -2.544747 -0.721306 -1.551072
10.20119 2.84230 4.34581 -1.589493 2.859355 -2.053448
10.35403 3.20478 11.00595 -1.829635 -0.142466 1.413402
-0.20713 7.53626 4.31021 -1.435660 -0.781941 -1.434081
9.82132 8.35016 10.90009 1.227550 -4.200711 -0.242523
10.13973 1.89465 4.73650 -0.332879 -2.763379 0.293547
4.36465 4.04977 4.77634 1.388718 -2.217078 0.080937
0.28220 1.71759 11.26952 -0.611825 -1.269927 -0.191403
4.57702 3.51746 11.90591 0.481963 -0.436807 0.032562
9.80102 6.89457 4.55170 0.277281 1.207028 0.270253
4.27980 7.93262 5.15532 -1.015007 1.259441 0.987093
9.60939 7.19449 11.09915 0.336278 1.911442 -0.062077
4.45856 7.95893 11.82935 -0.071542 0.428586 0.451912
4.37639 2.15191 5.12368 1.818176 1.911465 -1.040471
9.64954 3.42861 5.07551 -0.116748 0.500592 0.688223
5.00864 1.89607 11.19198 -0.234171 -1.110915 0.434390
9.77064 3.60468 11.89762 0.318506 -0.334519 -0.838660
4.54613 6.36916 4.66832 0.494158 1.723578 -1.486023
9.72086 8.74723 4.99237 -0.722024 -0.573604 0.296335
4.81155 6.44816 11.09261 0.617474 0.624086 -0.300705
9.40990 8.87497 11.71347 -0.794153 0.756496 1.196164
-----------------------------------------------------------------------------------
total drift: 0.003822 0.000893 0.009947
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.7501130736 eV
energy without entropy= -810.7762638452 energy(sigma->0) = -810.75883000
d Force =-0.8114609E-01[-0.448E+01, 0.432E+01] d Energy =-0.1457602E+00 0.646E-01
d Force =-0.1038714E+02[-0.224E+02, 0.167E+01] d Ewald =-0.1283073E+02 0.244E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 725880 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 1052 -------------------------------------------
RANDOM_SEED = 599167370 726570 0
--------------------------------------- Ionic step 1053 -------------------------------------------
RANDOM_SEED = 599167370 727260 0
--------------------------------------- Ionic step 1054 -------------------------------------------
RANDOM_SEED = 599167370 727950 0
--------------------------------------- Ionic step 1055 -------------------------------------------
RANDOM_SEED = 599167370 728640 0
--------------------------------------- Ionic step 1056 -------------------------------------------
RANDOM_SEED = 599167370 729330 0
--------------------------------------- Ionic step 1057 -------------------------------------------
RANDOM_SEED = 599167370 730020 0
--------------------------------------- Ionic step 1058 -------------------------------------------
RANDOM_SEED = 599167370 730710 0
--------------------------------------- Ionic step 1059 -------------------------------------------
RANDOM_SEED = 599167370 731400 0
--------------------------------------- Ionic step 1060 -------------------------------------------
RANDOM_SEED = 599167370 732090 0
--------------------------------------- Ionic step 1061 -------------------------------------------
--------------------------------------------
Iteration 1061( 1) number of electron 512.0000058 magnetization
--------------------------------------------
Iteration 1061( 2) number of electron 512.0000058 magnetization
--------------------------------------------
Iteration 1061( 3) number of electron 512.0000058 magnetization
--------------------------------------------
Iteration 1061( 4) number of electron 511.9999988 magnetization
--------------------------------------------
Iteration 1061( 5) number of electron 511.9999988 magnetization
--------------------------------------------
Iteration 1061( 6) number of electron 511.9999989 magnetization
--------------------------------------------
Iteration 1061( 7) number of electron 511.9999989 magnetization
--------------------------------------------
Iteration 1061( 8) number of electron 511.9999989 magnetization
--------------------------------------------
Iteration 1061( 9) number of electron 511.9999989 magnetization
--------------------------------------------
Iteration 1061( 10) number of electron 511.9999989 magnetization
--------------------------------------------
Iteration 1061( 11) number of electron 511.9999989 magnetization
--------------------------------------------
Iteration 1061( 12) number of electron 511.9999989 magnetization
--------------------------------------------
Iteration 1061( 13) number of electron 511.9999989 magnetization
--------------------------------------------
Iteration 1061( 14) number of electron 511.9999989 magnetization
--------------------------------------------
Iteration 1061( 15) number of electron 511.9999989 magnetization
--------------------------------------------
Iteration 1061( 16) number of electron 511.9999989 magnetization
--------------------------------------------
Iteration 1061( 17) number of electron 511.9999989 magnetization
--------------------------------------------
Iteration 1061( 18) number of electron 511.9999989 magnetization
--------------------------------------------
Iteration 1061( 19) number of electron 511.9999989 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -18.3806886 3.8241549 -12.5481041 -13.3140183 -1.8358635 10.1310096
in kB -21.7206371 4.5190407 -14.8282157 -15.7333039 -2.1694576 11.9719118
external PRESSURE = -10.6766040 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.48 kB
total pressure = -4.20 kB
Total+kin. -14.031 10.490 -9.060 -15.243 -1.715 11.975
energy-cutoff : 400.00
volume of cell : 1355.81
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70160 0.53366 1.24402 0.327973 -2.022071 -0.922532
2.44817 0.74796 6.15239 -0.917237 -2.303385 -0.036387
4.21495 3.02829 2.85133 -3.062959 -0.455490 0.597769
1.64754 3.01494 4.46632 0.264873 -0.290675 -0.776018
4.88122 0.81129 8.06684 -0.573803 0.100290 -0.640466
2.52982 0.87444 13.14516 -0.014641 0.459148 0.185975
4.18923 3.35183 9.60134 -2.382692 -0.346732 -1.568148
1.74257 3.35565 11.39376 0.398245 -1.638533 -0.291429
4.67331 5.42585 1.10366 -0.865174 1.286100 -0.841904
2.12916 5.62404 6.07927 -1.736235 0.377112 0.187108
4.01643 7.83063 2.73742 -3.516561 1.041256 3.783034
1.50779 7.95817 4.26790 -0.719334 -0.386625 -0.098390
4.66928 5.77513 7.72059 -0.481402 -0.568044 0.903014
2.23083 5.86241 13.22896 1.422119 -0.001077 -2.030562
3.92509 8.01126 9.47367 -0.971641 0.056311 0.685609
1.46288 8.16606 11.14985 0.666802 -1.851717 1.641624
9.75520 0.76768 1.23092 -0.290800 1.335649 -3.750404
7.27400 0.90196 6.30529 -1.814266 0.212131 1.577891
9.09241 3.14218 2.79586 0.064070 2.790801 -0.001695
6.65679 3.29736 4.63107 2.163636 -1.755244 -0.967947
9.96855 1.17570 7.71886 0.984652 1.203653 0.554767
7.50431 0.98886 12.96862 1.981596 0.663564 2.529816
9.40266 3.65287 9.49381 -1.762962 -2.272537 -0.290328
6.92245 3.41557 11.11458 0.413009 0.029976 -0.239650
9.59531 5.69407 1.15945 0.542797 -1.896832 -2.313742
7.33267 5.81553 6.02438 0.066419 -2.022340 1.803155
8.86804 8.13565 2.69857 -2.083836 0.613389 -2.453477
6.37536 8.23619 4.37913 0.807769 -2.439852 -0.802199
9.83044 6.03365 7.85056 -2.862309 0.251057 1.487947
7.61917 5.88639 12.89454 0.600550 -0.951277 -1.333839
9.02024 8.55557 9.38500 -0.890254 0.767290 -1.174759
6.70376 8.08492 11.06694 -1.124530 1.670467 -2.146325
4.39931 4.51906 2.38880 1.771515 2.274180 -0.763847
2.43970 2.28485 5.74967 -0.831402 0.785175 -0.879276
4.46793 2.07457 1.58385 0.474209 0.209200 -0.048794
1.67651 4.54930 4.90291 0.349435 3.196297 1.546985
2.56251 3.03506 3.07083 -0.990875 -1.494888 1.081239
0.58830 9.79062 0.47369 0.464239 0.310871 -0.194144
3.46378 5.05483 0.08409 -0.338971 0.231513 -0.737764
4.34837 4.84579 9.06897 0.238945 2.396038 -2.004081
2.54423 2.40948 12.55321 -0.494185 -0.010830 0.175341
4.78992 2.41024 8.37396 -0.653162 -0.604371 0.294367
1.83510 4.87329 11.99038 0.216870 -1.343396 -1.259769
2.52741 3.03942 9.91583 1.408380 0.910217 0.669373
0.75777 9.99158 6.90818 -0.810567 1.106373 0.385895
3.68079 5.39901 6.46779 -0.072192 -0.646407 0.519966
3.94000 9.39788 2.36236 1.067012 1.190999 -0.245869
2.05059 7.23754 5.66884 -0.462276 -1.282562 -0.575443
4.46324 7.00259 1.53429 1.613987 -2.288223 -2.480902
1.67867 9.56082 4.53820 0.693533 0.758351 0.483383
2.36515 7.44838 2.94638 -0.240632 0.343593 0.779495
0.92940 4.87375 0.79471 -0.912453 1.056998 1.598852
3.23934 9.62629 -0.15791 -1.159522 1.023379 -0.025291
4.13426 9.56771 9.04857 -0.946323 0.387923 1.964071
1.97786 7.29135 12.51829 0.176781 0.956373 -0.101659
4.44333 7.33475 8.11299 -0.196761 -1.292467 -0.835889
1.65985 9.69460 11.62521 0.407889 0.180980 -0.637236
2.28631 7.69670 9.81944 1.539474 0.766409 -0.395045
1.06931 5.46229 7.38041 3.781029 -0.697499 -1.596615
3.41826 10.15837 6.56945 -0.194247 0.067127 -0.001954
9.32113 4.75729 2.39139 -1.141128 -0.480570 1.630573
7.11937 2.52646 6.05305 0.055914 -0.739887 -1.030313
9.59445 2.41994 1.45186 -0.019425 -1.998750 -0.272505
7.13298 4.79163 4.76455 0.367634 1.752700 0.922917
7.53709 2.86896 3.19703 -1.430877 -0.533747 1.197041
6.18608 0.30549 0.62673 -0.870024 -0.114143 1.565721
9.10715 5.57582 13.43785 -0.007416 0.945349 1.144161
9.39425 5.26666 9.28459 1.083272 -0.150652 -1.299702
7.25329 2.38697 12.31217 0.840639 1.601120 -0.059442
10.01627 2.83470 8.15798 -0.688953 -1.218108 -0.688290
7.42932 4.89987 11.59142 -0.880624 -0.338261 0.868030
7.72788 3.17077 9.71056 1.411850 0.356839 -0.235568
5.86244 10.07302 7.36033 2.412488 1.043721 -2.111219
8.82782 5.59975 6.65144 -0.903717 -0.574305 -0.515988
9.06873 9.74942 2.35331 -0.435770 -0.751840 0.731905
7.25013 7.18876 5.32348 0.128448 3.797523 -0.236347
9.25299 7.25825 1.32449 -0.258954 0.509893 0.906487
6.22531 9.81757 4.73404 1.211591 0.357931 0.697206
7.17410 8.00992 2.91552 0.982109 0.388430 0.677133
6.14364 5.46292 0.41863 -0.676820 -1.246489 0.756959
8.58590 10.59269 13.31635 0.482796 0.317772 1.107407
9.10797 10.15208 8.82769 0.438896 -1.739809 1.561318
7.58551 7.27982 12.13055 0.149012 1.211338 0.084265
9.50066 7.55604 8.18655 0.337768 1.455818 0.107663
6.73144 9.67166 11.64155 -0.645590 -3.521752 -2.592098
7.39218 8.17242 9.49680 0.058644 0.025276 2.351653
6.16276 5.59043 7.18983 1.503264 -0.215020 -0.890320
8.32464 10.35207 6.46752 0.876126 0.307762 -0.908017
4.90832 3.10742 4.49766 -0.015097 -3.348250 1.272683
5.13857 3.11363 11.02877 -0.977550 0.702518 1.851457
4.72685 7.46999 4.47070 0.831234 -1.024515 -3.347102
4.90596 7.39806 10.90231 1.907684 0.851108 0.867893
10.04859 3.02344 4.32129 1.046680 -2.278947 -0.453194
10.23984 3.06000 10.99868 0.738835 1.325207 1.308138
9.87032 7.97154 4.10999 0.595539 -1.666458 1.723359
9.93809 8.24828 10.93968 -1.774096 0.162348 0.247399
9.78252 1.98368 4.57577 0.789667 -0.606913 0.000139
4.45911 3.98115 4.94290 -0.377471 0.379454 0.319967
10.29552 1.95997 11.13196 -0.157040 0.469383 -0.251196
4.50044 3.48122 11.90962 1.216273 -0.368792 -0.757541
9.72555 6.88184 4.46049 0.167712 1.447995 0.008254
4.23423 7.96431 5.24513 -1.254484 0.843680 1.304455
9.58495 7.21549 11.15960 0.804033 0.228958 -0.095116
4.46700 7.83397 11.83041 -0.060896 -0.663374 -0.138965
4.68092 2.18209 5.18680 0.183792 1.648435 -1.322957
9.42803 3.44873 5.06633 -0.277172 1.487938 1.091202
4.95103 2.04836 10.98812 0.433120 -1.093473 0.785625
9.60891 3.51718 11.79656 0.219972 -0.471539 0.069075
4.65432 6.34226 4.55867 0.422414 1.242730 -0.008689
9.18094 8.66658 4.68248 1.179942 -0.602720 0.552304
5.07255 6.28446 10.94931 -0.691283 0.883619 0.000399
9.47902 8.83978 11.77408 0.158415 -0.137053 -0.453740
-----------------------------------------------------------------------------------
total drift: 0.024975 0.006595 0.017378
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -809.9517313995 eV
energy without entropy= -810.0069716557 energy(sigma->0) = -809.97014482
d Force =-0.7906692E+00[-0.171E+02, 0.156E+02] d Energy =-0.7983817E+00 0.771E-02
d Force = 0.6391328E+02[ 0.377E+02, 0.901E+02] d Ewald = 0.5231493E+02 0.116E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 732780 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 1062 -------------------------------------------
RANDOM_SEED = 599167370 733470 0
--------------------------------------- Ionic step 1063 -------------------------------------------
RANDOM_SEED = 599167370 734160 0
--------------------------------------- Ionic step 1064 -------------------------------------------
RANDOM_SEED = 599167370 734850 0
--------------------------------------- Ionic step 1065 -------------------------------------------
RANDOM_SEED = 599167370 735540 0
--------------------------------------- Ionic step 1066 -------------------------------------------
RANDOM_SEED = 599167370 736230 0
--------------------------------------- Ionic step 1067 -------------------------------------------
RANDOM_SEED = 599167370 736920 0
--------------------------------------- Ionic step 1068 -------------------------------------------
RANDOM_SEED = 599167370 737610 0
--------------------------------------- Ionic step 1069 -------------------------------------------
RANDOM_SEED = 599167370 738300 0
--------------------------------------- Ionic step 1070 -------------------------------------------
RANDOM_SEED = 599167370 738990 0
--------------------------------------- Ionic step 1071 -------------------------------------------
--------------------------------------------
Iteration 1071( 1) number of electron 511.9999989 magnetization
--------------------------------------------
Iteration 1071( 2) number of electron 511.9999989 magnetization
--------------------------------------------
Iteration 1071( 3) number of electron 511.9999989 magnetization
--------------------------------------------
Iteration 1071( 4) number of electron 512.0000096 magnetization
--------------------------------------------
Iteration 1071( 5) number of electron 512.0000096 magnetization
--------------------------------------------
Iteration 1071( 6) number of electron 512.0000098 magnetization
--------------------------------------------
Iteration 1071( 7) number of electron 512.0000098 magnetization
--------------------------------------------
Iteration 1071( 8) number of electron 512.0000098 magnetization
--------------------------------------------
Iteration 1071( 9) number of electron 512.0000098 magnetization
--------------------------------------------
Iteration 1071( 10) number of electron 512.0000098 magnetization
--------------------------------------------
Iteration 1071( 11) number of electron 512.0000098 magnetization
--------------------------------------------
Iteration 1071( 12) number of electron 512.0000098 magnetization
--------------------------------------------
Iteration 1071( 13) number of electron 512.0000098 magnetization
--------------------------------------------
Iteration 1071( 14) number of electron 512.0000098 magnetization
--------------------------------------------
Iteration 1071( 15) number of electron 512.0000098 magnetization
--------------------------------------------
Iteration 1071( 16) number of electron 512.0000098 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -8.3686544 -2.6430964 -22.9137000 -9.3843332 2.5840760 5.7633968
in kB -9.8822757 -3.1211478 -27.0580536 -11.0816581 3.0514524 6.8058104
external PRESSURE = -13.3538257 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.49 kB
total pressure = -5.86 kB
Total+kin. -1.805 4.601 -20.389 -11.501 2.952 6.760
energy-cutoff : 400.00
volume of cell : 1356.78
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64570 0.52984 1.25935 1.351408 0.590106 -1.444392
2.38366 0.72441 6.20081 0.131571 -0.230122 -1.064433
4.09349 3.05239 2.85159 0.176490 1.196332 -1.021330
1.63518 3.05954 4.36804 -0.438590 -1.178567 2.898196
4.85875 0.80393 8.04383 2.185100 0.587408 0.617266
2.60334 0.92208 13.10590 -2.435806 -0.425807 -2.392296
4.16643 3.37232 9.53454 0.015068 0.570620 1.309874
1.73181 3.37640 11.33271 1.312654 -1.700464 1.103470
4.66250 5.44407 1.03644 1.607556 0.631579 -1.366977
2.11635 5.63059 5.95488 1.308592 0.686456 5.757616
3.93867 7.84205 2.78145 -1.069911 -0.112973 -3.142461
1.40880 7.94201 4.24726 0.921510 -0.046918 0.224683
4.68237 5.75732 7.69130 -0.796130 0.767943 -0.021104
2.30740 5.95232 13.08493 -0.619065 -2.174188 1.341678
3.93522 8.06743 9.46426 1.493646 -0.588186 0.006506
1.58337 8.17217 11.16024 -0.274142 -0.412263 -1.378764
9.71812 0.80808 1.09702 1.100451 -0.765102 1.512299
7.32734 0.95638 6.33701 1.041121 0.523986 1.280230
9.01721 3.24098 2.85854 -0.573972 -2.575218 -0.094030
6.70854 3.24330 4.66383 -1.966649 -0.418669 -0.707283
9.98510 1.24712 7.81146 -1.438216 -0.520244 0.082455
7.50918 0.99535 13.01721 -0.092987 1.231063 -0.138834
9.30770 3.63457 9.51105 1.793407 -0.151881 0.703935
6.98328 3.44050 11.03766 -1.094368 -2.201659 1.263142
9.63367 5.65090 1.15041 -1.378063 -0.645504 -0.949333
7.35363 5.72047 6.00703 -3.744761 2.927109 -2.272079
8.75216 8.14680 2.62222 1.607892 1.116659 -1.004679
6.47013 8.22620 4.36843 0.069392 1.429880 -0.560420
9.76994 6.09295 7.83466 2.374399 -0.846619 -1.195142
7.66633 5.92458 12.81009 -0.123683 0.340417 0.841122
9.02719 8.60516 9.41976 -0.148919 -1.627018 0.376795
6.66138 8.14406 11.07810 0.607560 0.224201 1.213884
4.43775 4.57044 2.32665 0.104381 -0.694079 1.380169
2.34776 2.25289 5.73678 -0.900314 1.220495 -1.589824
4.40999 2.15226 1.54355 0.574155 -1.999895 -0.585164
1.76097 4.57581 4.92836 -0.929261 -1.532142 -3.123529
2.47368 2.96353 3.03183 -0.183808 -0.540834 -0.833754
1.09055 0.28343 0.63294 -1.123239 -0.903824 0.175514
3.48704 5.03957 -0.01428 -0.474453 0.502938 -0.734578
4.45082 4.96976 9.08381 -0.292905 -1.665394 0.142169
2.45647 2.39105 12.48549 0.575943 1.197687 -0.196717
4.82620 2.47933 8.28150 -1.038548 -1.124906 1.002602
1.89755 4.87349 11.92711 -0.066478 0.548116 -0.370462
2.53374 3.11743 9.92578 1.539048 0.539233 -1.175847
1.17836 0.39332 7.19236 -0.038991 -0.252721 0.887364
3.69918 5.40895 6.47951 -1.684086 -0.697308 -0.995001
3.91467 9.44981 2.29155 0.295569 -1.543250 2.074419
1.95611 7.15060 5.62829 -0.266177 2.605926 -2.042375
4.63778 7.00571 1.42487 -1.551253 1.759118 2.098523
1.74817 9.55305 4.55424 -0.295878 -0.955056 0.047180
2.29200 7.46659 2.96050 1.586220 0.095674 -0.432102
0.96533 5.05570 0.81387 1.485368 0.593198 -0.962125
3.16114 9.60152 -0.14151 0.834151 0.766729 0.085821
4.08223 9.66888 9.10525 -0.104509 0.392417 -0.031576
2.09712 7.42763 12.50738 0.573373 -0.286166 0.874505
4.46407 7.31461 8.05649 -0.456096 1.222459 1.340720
1.84974 9.73028 11.38621 0.670247 1.488925 1.701336
2.41696 7.59487 9.80835 -0.722934 0.747574 0.811226
1.14732 5.49614 7.29523 -1.781376 -0.675099 0.521663
3.81921 0.45712 6.88961 -0.331657 -0.553358 -0.516528
9.11845 4.75957 2.40212 0.299410 1.343309 0.527962
7.29595 2.56274 6.04113 -0.635680 0.264317 -0.303558
9.51847 2.33618 1.53620 -0.808791 1.645378 0.882820
7.08844 4.83964 4.67402 -0.245367 -0.934082 0.596379
7.43991 2.70393 3.31165 1.688371 0.462124 -0.869176
5.69558 9.96792 0.38290 -1.159960 0.859629 0.710163
8.74112 4.97677 -0.06101 -0.042962 0.582476 -0.926208
9.51753 5.26433 9.24088 -0.364061 -0.796281 -0.961990
7.46014 2.44137 12.26171 0.335786 -0.194798 0.347331
9.94380 2.86422 8.16417 -0.322809 -0.749343 0.364321
7.45618 4.87908 11.56725 -0.048397 1.465302 0.080556
7.73425 3.14851 9.60003 0.098585 0.445123 0.280090
5.96068 10.14984 7.26827 -2.251053 0.808360 1.326285
8.78809 5.67304 6.51794 4.157437 -0.682394 3.206356
8.99937 9.73865 2.25694 0.867990 0.086104 -1.627865
7.33730 7.22263 5.23561 0.357067 -0.621331 2.112779
9.19477 7.19908 1.30732 -0.433962 0.745222 1.246087
6.40650 9.84458 4.80726 0.013605 -1.744659 -1.851338
7.16579 8.19413 2.88531 -0.670999 -0.758421 0.170115
6.19149 5.27944 0.39826 -1.013175 -0.706115 -0.315992
8.54121 10.57028 13.28998 0.976365 -0.171332 0.041382
9.12409 10.10484 8.86105 0.557996 1.327361 -0.081193
7.66853 7.47526 12.25011 -0.729151 -1.354709 -0.392268
9.61076 7.61923 8.22966 -0.634050 1.206224 0.031656
6.70300 9.66736 11.61341 -0.519680 -0.074431 -0.884486
7.40164 8.16738 9.62497 1.242267 0.033803 -0.223642
6.13885 5.60595 7.07712 2.061021 -0.579006 -0.255954
8.87818 0.69408 6.70595 1.121072 0.452011 0.365067
4.78844 2.95363 4.51066 2.315104 -2.652714 -0.324600
5.14545 3.13116 11.14748 0.615957 3.575297 -1.091096
4.80599 7.59907 4.31396 -0.534626 -0.113593 0.295521
5.00365 7.42173 10.98090 -0.945385 0.107056 -1.719711
10.09545 2.97965 4.34745 0.866925 -0.369838 -2.542326
10.27524 3.16370 11.18607 -1.996890 1.236937 -2.157585
9.89029 7.90927 4.06500 -0.713727 -0.880085 1.443304
10.04511 8.26624 10.97698 -1.782343 -1.803021 -0.492131
9.96658 1.96210 4.63339 0.156388 -1.355587 0.078374
4.26825 3.77268 4.92933 -0.560246 0.972862 1.187002
10.13002 2.08821 11.15130 0.465327 -0.462067 0.351906
5.04741 3.95150 11.97351 -0.735165 -0.864900 -1.364420
9.71748 6.89978 4.61709 0.330060 1.585783 -0.840374
4.17059 7.98659 5.09811 -0.176822 0.582439 0.495685
9.93242 7.11129 11.09396 0.251150 1.423084 -0.439582
4.37287 7.31864 11.92048 0.988247 0.007162 -1.174769
4.38617 1.94846 4.91212 1.018296 1.570848 -0.174576
9.71956 3.48979 5.15740 -1.183254 1.652446 2.114808
4.91986 2.25830 11.66834 -0.215601 -1.926751 0.621635
9.71002 3.59144 12.02314 -0.163646 -0.113895 0.070493
4.91386 6.56728 4.60900 -0.139613 -0.854546 -0.332104
9.66409 8.71813 4.81924 -0.960091 -0.565282 -0.138801
5.18389 6.47785 10.38240 -0.285592 0.042084 1.282485
9.42111 8.57724 11.83632 0.586003 0.371805 -0.051670
-----------------------------------------------------------------------------------
total drift: -0.003628 -0.015825 0.026370
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.1065447161 eV
energy without entropy= -811.1211964252 energy(sigma->0) = -811.11142862
d Force = 0.1396009E+01[-0.135E+02, 0.162E+02] d Energy = 0.1154813E+01 0.241E+00
d Force = 0.1645710E+02[ 0.134E+02, 0.195E+02] d Ewald = 0.9211074E+01 0.725E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 739680 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 1072 -------------------------------------------
RANDOM_SEED = 599167370 740370 0
--------------------------------------- Ionic step 1073 -------------------------------------------
RANDOM_SEED = 599167370 741060 0
--------------------------------------- Ionic step 1074 -------------------------------------------
RANDOM_SEED = 599167370 741750 0
--------------------------------------- Ionic step 1075 -------------------------------------------
--------------------------------------------
Iteration 1075( 1) number of electron 512.0000098 magnetization
--------------------------------------------
Iteration 1075( 2) number of electron 512.0000098 magnetization
--------------------------------------------
Iteration 1075( 3) number of electron 512.0000098 magnetization
--------------------------------------------
Iteration 1075( 4) number of electron 511.9999978 magnetization
--------------------------------------------
Iteration 1075( 5) number of electron 511.9999978 magnetization
--------------------------------------------
Iteration 1075( 6) number of electron 511.9999979 magnetization
--------------------------------------------
Iteration 1075( 7) number of electron 511.9999979 magnetization
--------------------------------------------
Iteration 1075( 8) number of electron 511.9999979 magnetization
--------------------------------------------
Iteration 1075( 9) number of electron 511.9999979 magnetization
--------------------------------------------
Iteration 1075( 10) number of electron 511.9999979 magnetization
--------------------------------------------
Iteration 1075( 11) number of electron 511.9999979 magnetization
--------------------------------------------
Iteration 1075( 12) number of electron 511.9999979 magnetization
--------------------------------------------
Iteration 1075( 13) number of electron 511.9999979 magnetization
--------------------------------------------
Iteration 1075( 14) number of electron 511.9999979 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -1.9959436 -0.8879837 -25.8235156 -11.8486630 -2.2001097 0.6490847
in kB -2.3569715 -1.0486029 -30.4944939 -13.9918588 -2.5980673 0.7664916
external PRESSURE = -11.3000228 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.94 kB
total pressure = -4.36 kB
Total+kin. 4.328 5.703 -23.121 -13.465 -2.802 0.665
energy-cutoff : 400.00
volume of cell : 1356.76
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63613 0.52267 1.22183 0.996432 1.245440 2.799389
2.35792 0.74986 6.21893 1.829407 -1.033419 -2.492724
4.06100 3.07329 2.80892 -0.535541 -0.822535 0.156433
1.61375 3.04601 4.41466 0.165080 -1.373990 -0.009172
4.88049 0.84487 8.04149 -0.378626 -0.229285 1.066149
2.60402 0.92180 13.06096 -2.022857 -1.474175 -1.775252
4.16774 3.40475 9.53979 1.201431 -0.480106 0.193651
1.77892 3.31629 11.31055 0.459319 0.348489 0.837269
4.67938 5.48720 1.02663 0.540772 -0.017420 -0.519515
2.13084 5.64162 6.02376 -0.831595 -1.837182 2.097068
3.84819 7.83524 2.76363 1.085691 2.096553 -2.574579
1.40577 7.99022 4.23398 -0.775320 -3.233209 -0.416281
4.69349 5.79703 7.65011 -0.267011 -1.031438 2.488919
2.32762 5.95921 13.08410 -1.293438 -3.256946 0.121050
3.99121 8.09794 9.45526 -1.649674 -1.561790 -0.130988
1.61698 8.15507 11.18065 0.653059 -0.315629 -3.007076
9.67590 0.81599 1.08739 2.768483 0.983810 0.890300
7.34752 0.99214 6.36537 -0.545081 -0.696962 -0.142641
8.92480 3.25258 2.89630 2.714574 -0.778567 -1.226653
6.72126 3.23035 4.61282 -3.997179 -0.512282 2.251181
9.95566 1.18650 7.83736 0.228649 2.382669 -0.578802
7.46646 0.98978 13.04067 0.778459 2.104857 0.069874
9.33057 3.63320 9.52814 0.640550 0.030303 0.128516
7.01410 3.41513 11.04897 -1.505859 -0.566367 0.880887
9.64628 5.65385 1.16817 -1.137420 -1.793674 -2.390805
7.31924 5.78297 6.00368 2.076294 1.201851 -1.715064
8.73814 8.12925 2.60097 1.170555 2.694859 -0.923590
6.47278 8.24893 4.34937 -0.434459 -0.128728 -0.949941
9.82775 6.13593 7.82617 -2.485481 -1.272331 0.881766
7.69985 5.93212 12.74088 -0.522310 -0.166046 2.975491
9.00665 8.57150 9.44648 2.012231 0.624487 -0.510842
6.70762 8.15713 11.13323 -1.960401 -0.854571 -0.571131
4.44676 4.55460 2.36231 0.597201 2.086235 -1.118686
2.29253 2.26426 5.70641 -0.176271 -0.085419 -0.152687
4.42011 2.13663 1.52529 0.421167 -1.132985 -0.332521
1.76703 4.55412 4.86605 -0.035594 2.849863 0.959241
2.46595 2.91890 3.06597 -0.421389 -0.480060 -1.003091
1.07816 0.34100 0.56696 -2.002283 -1.219710 0.412181
3.49426 5.03021 -0.09498 1.649721 0.746814 1.101597
4.48253 4.92316 9.08470 0.187204 1.035735 -2.069670
2.48596 2.38712 12.50531 0.639066 2.308948 -1.373901
4.79327 2.46140 8.28825 -0.817232 -0.079741 1.161547
1.89310 4.87134 11.88296 0.171750 0.412804 0.229666
2.58707 3.16147 9.85186 -0.703494 -0.080768 0.499157
1.20278 0.42845 7.20564 -1.797982 -0.610385 1.728994
3.71795 5.39525 6.46804 -2.168996 -0.719519 -1.027730
3.95455 9.45351 2.28881 -0.154133 -0.994761 1.122387
1.94045 7.13455 5.59032 -0.314332 1.677209 -1.349898
4.61190 7.08689 1.48048 -0.882622 -1.557704 -0.212384
1.81008 9.44753 4.53673 0.548506 4.379373 2.122182
2.29232 7.44250 2.95232 -0.602880 -0.286228 -0.074011
1.01436 5.14413 0.82275 -0.071653 0.164188 -0.377712
3.13334 9.65107 -0.08304 -1.126829 -0.494597 -2.384095
4.04404 9.67991 9.08090 0.536293 0.706274 -0.196066
2.17930 7.43707 12.54684 -0.261804 1.244212 -0.397690
4.44003 7.29754 8.06998 0.017447 1.896915 0.743644
1.90703 9.75623 11.24007 0.627796 0.898853 2.844329
2.43639 7.52814 9.74009 -0.528299 1.691547 1.986658
1.05418 5.47767 7.34363 4.395365 -0.774501 -2.123441
3.80756 0.46203 6.90200 -0.383155 -0.205448 -0.629598
9.08508 4.81462 2.40918 -0.216088 -0.477147 1.180263
7.32532 2.57479 6.01229 -1.024289 0.084670 -0.169955
9.48026 2.32831 1.61526 -0.929834 1.608790 0.190799
7.08146 4.79436 4.70542 0.130587 0.955761 0.769163
7.47890 2.63956 3.38189 1.340052 -0.296592 -2.680927
5.66467 9.99343 0.41871 0.956764 0.410053 -0.965793
8.72774 4.91985 -0.09682 1.328916 1.473513 0.451665
9.49638 5.25223 9.21796 -0.079127 -0.238734 -0.735576
7.51528 2.47287 12.29290 -0.356694 -0.900359 0.458066
9.88409 2.88181 8.15044 0.213840 -2.167936 0.324892
7.50875 4.90151 11.55102 -0.648123 -0.016626 -1.358037
7.71574 3.14485 9.58326 0.574313 0.444957 0.824605
5.91396 10.18740 7.28802 0.603110 0.653066 -0.526252
8.89161 5.65160 6.52546 -1.188922 0.029534 0.851986
9.00672 9.75586 2.14600 0.213010 -2.469748 0.675207
7.32374 7.26997 5.28960 0.237361 -0.377928 1.472155
9.15175 7.16035 1.32998 -0.334623 1.300465 0.655965
6.46922 9.82180 4.75775 0.224571 0.513708 0.646792
7.14019 8.20420 2.86128 0.326110 -0.870128 -0.101147
6.16792 5.21019 0.34817 -0.664986 0.191315 -0.526736
8.53379 10.62068 13.25175 -0.434990 -0.783208 -0.958097
9.16210 10.12135 8.85694 -0.164041 -0.751312 1.466121
7.68923 7.50651 12.28373 -0.494757 -1.072046 -0.289009
9.63095 7.65617 8.27236 -0.446846 0.312652 -0.895154
6.68214 9.69108 11.58003 -0.599161 0.458481 -0.299048
7.44293 8.22489 9.64559 -0.694354 -0.546087 0.704715
6.16924 5.64418 7.08046 0.815948 -0.571137 0.537343
8.89981 0.76024 6.67787 0.843235 -0.507809 0.454669
4.74689 2.90285 4.47150 2.263716 -0.181494 2.895331
5.12042 3.22383 11.12125 1.243049 0.275142 -0.387815
4.80365 7.61860 4.23064 -1.361379 -1.821813 1.797632
4.87645 7.39555 10.92138 3.418962 1.134386 0.287004
10.13299 2.96290 4.29226 -1.806105 1.427530 0.038789
10.25198 3.17103 11.22398 -0.687984 4.528525 -1.545648
9.83590 7.98452 4.08055 0.791701 -0.583946 -0.118275
10.08073 8.25301 10.93089 -1.076910 -1.352516 0.308746
9.87269 1.92518 4.34100 0.425304 -1.185311 0.783324
4.33074 3.73613 5.17822 0.557847 -1.092620 -1.358935
10.29702 2.17114 11.18820 0.061013 -4.197384 0.077619
4.91114 4.02742 11.84679 -0.451065 0.068932 -0.134221
9.98333 6.91750 4.36680 -0.771245 0.277817 0.251740
4.20605 8.13456 5.01178 0.163808 -0.225366 0.063767
10.10868 7.10705 11.04181 -0.417161 1.042907 -0.280950
4.42331 7.11733 11.87528 -0.317772 1.070976 0.110842
4.44630 1.94859 5.06837 0.864664 1.331011 -1.326698
9.76165 3.52091 5.19999 -0.209705 -0.713352 -0.344436
4.91693 2.30164 11.66901 -0.000927 -0.252990 -0.135822
9.73684 3.51546 12.15449 0.200182 -0.118617 -0.698533
4.66285 6.47870 4.43640 0.604088 1.641976 -0.108169
9.39504 8.58227 4.89370 -0.183203 -0.420770 0.175017
5.12400 6.38721 10.63264 0.198724 -0.791367 -0.889237
9.42685 8.58432 11.75240 0.632211 0.080272 0.405408
-----------------------------------------------------------------------------------
total drift: -0.005904 -0.014091 0.016446
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.6722442690 eV
energy without entropy= -810.7293758654 energy(sigma->0) = -810.69128813
d Force =-0.3985836E+00[-0.843E+01, 0.763E+01] d Energy =-0.4343004E+00 0.357E-01
d Force =-0.5818698E+01[-0.219E+02, 0.103E+02] d Ewald =-0.6950927E+01 0.113E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 742440 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 1076 -------------------------------------------
RANDOM_SEED = 599167370 743130 0
--------------------------------------- Ionic step 1077 -------------------------------------------
RANDOM_SEED = 599167370 743820 0
--------------------------------------- Ionic step 1078 -------------------------------------------
--------------------------------------------
Iteration 1078( 1) number of electron 511.9999979 magnetization
--------------------------------------------
Iteration 1078( 2) number of electron 511.9999979 magnetization
--------------------------------------------
Iteration 1078( 3) number of electron 511.9999979 magnetization
--------------------------------------------
Iteration 1078( 4) number of electron 512.0000062 magnetization
--------------------------------------------
Iteration 1078( 5) number of electron 512.0000063 magnetization
--------------------------------------------
Iteration 1078( 6) number of electron 512.0000064 magnetization
--------------------------------------------
Iteration 1078( 7) number of electron 512.0000063 magnetization
--------------------------------------------
Iteration 1078( 8) number of electron 512.0000063 magnetization
--------------------------------------------
Iteration 1078( 9) number of electron 512.0000063 magnetization
--------------------------------------------
Iteration 1078( 10) number of electron 512.0000063 magnetization
--------------------------------------------
Iteration 1078( 11) number of electron 512.0000063 magnetization
--------------------------------------------
Iteration 1078( 12) number of electron 512.0000063 magnetization
--------------------------------------------
Iteration 1078( 13) number of electron 512.0000063 magnetization
--------------------------------------------
Iteration 1078( 14) number of electron 512.0000063 magnetization
--------------------------------------------
Iteration 1078( 15) number of electron 512.0000063 magnetization
--------------------------------------------
Iteration 1078( 16) number of electron 512.0000063 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -7.4233780 -14.7069788 -19.4369353 -14.0110245 -3.8124900 -6.1944360
in kB -8.7655632 -17.3660769 -22.9512341 -16.5442905 -4.5018080 -7.3144222
external PRESSURE = -16.3609581 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.55 kB
total pressure = -9.81 kB
Total+kin. -2.575 -12.283 -14.570 -16.212 -4.464 -6.964
energy-cutoff : 400.00
volume of cell : 1356.85
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64244 0.51411 1.21798 0.113584 0.094095 3.964023
2.35798 0.77355 6.20800 0.452834 -1.929298 -0.430843
4.03679 3.07560 2.76524 -1.001726 -1.745202 1.315630
1.59843 3.03372 4.43967 -0.877747 1.356244 0.129176
4.90165 0.86658 8.04967 -2.541971 -0.919869 0.179218
2.58050 0.89077 12.99999 -2.246690 -0.192508 -0.824043
4.17551 3.40804 9.52307 1.674782 0.480492 -0.463740
1.81431 3.27387 11.31907 -0.604865 1.756471 -1.588106
4.72633 5.51171 1.02566 -1.490042 -0.050995 -0.030382
2.11766 5.63438 6.09686 -0.690637 -0.682692 -1.300256
3.79604 7.85473 2.71759 0.835451 1.863023 0.271319
1.39725 7.98579 4.20226 -1.243520 -1.865746 1.560406
4.69597 5.81951 7.66395 -0.146097 -1.369271 0.376424
2.32395 5.91319 13.06965 0.298627 -1.290009 -0.846647
3.98876 8.11902 9.46997 -1.118749 -1.254357 -0.987600
1.64432 8.13554 11.14160 -0.225108 -0.762384 -3.026893
9.69325 0.82203 1.09994 0.322946 2.131473 0.000952
7.35325 1.01769 6.37578 -0.605900 -1.807653 -0.207254
8.88552 3.24509 2.91803 3.991724 0.321226 -1.327489
6.68217 3.21781 4.60577 -2.667862 -1.688236 1.459841
9.94879 1.18235 7.83873 -0.328201 2.151329 0.175787
7.43645 0.98640 13.07033 2.488935 2.260973 -0.400776
9.37007 3.62482 9.53745 -0.372653 -0.117561 -2.031968
7.04779 3.40157 11.07325 -1.645854 0.073386 0.683017
9.64768 5.63158 1.14500 0.207490 -0.923041 -1.303209
7.31403 5.82621 5.96586 2.900362 -0.310542 0.087710
8.74302 8.10726 2.55121 0.654204 4.663860 1.847766
6.45846 8.24960 4.30561 -1.349361 0.079666 -0.282788
9.84648 6.16855 7.83285 -2.608633 -1.915670 0.508842
7.70134 5.94739 12.73963 0.010190 -1.102633 2.213257
9.01519 8.55024 9.44562 1.239388 2.502316 -0.530901
6.72113 8.17273 11.14696 -2.996521 0.142824 -1.398942
4.45725 4.55265 2.38490 0.871009 2.770063 -2.031320
2.23969 2.29443 5.72043 0.360727 -0.765494 0.712988
4.42781 2.08186 1.51564 -0.078034 0.851664 0.327955
1.76241 4.59779 4.83992 -0.077699 1.513442 1.176722
2.43094 2.86955 3.10639 1.251623 -0.442073 -2.345879
1.00352 0.36206 0.52890 0.604529 -1.144376 -0.938867
3.51801 5.04205 -0.09896 1.676429 0.733087 1.182072
4.48210 4.94868 9.04530 -0.005577 -0.169578 -1.027619
2.50071 2.42032 12.49632 1.076516 0.202487 -0.075504
4.73113 2.44737 8.30934 -0.154517 0.118968 0.328084
1.91340 4.88309 11.83431 0.051838 -0.267853 0.247291
2.61449 3.18152 9.78488 -2.132153 -0.269488 2.048611
1.18349 0.43987 7.27798 1.314448 -0.517701 -0.608356
3.69755 5.37174 6.44631 -0.326791 -0.175494 0.668287
3.98800 9.45639 2.33443 -0.424963 0.109297 -0.627327
1.96507 7.13151 5.52933 -0.427911 0.369028 -0.120374
4.57816 7.13227 1.49984 0.108757 -3.078701 -1.794719
1.85587 9.45805 4.54998 -0.164335 2.972955 1.152622
2.25380 7.38258 2.96585 0.019648 0.146891 -1.381548
1.10969 5.18541 0.82986 -3.129791 -0.272365 0.841276
3.09682 9.68699 -0.08246 -1.436803 -0.826499 -2.482822
4.04132 9.68854 9.04053 0.408490 0.459804 0.408577
2.21946 7.44780 12.54222 -0.643660 0.667093 -0.749474
4.43977 7.30524 8.10821 0.203385 1.821177 0.090250
1.91056 9.77571 11.14860 0.438539 0.317728 3.260823
2.46135 7.51071 9.70602 -1.198209 1.733323 2.342303
1.06781 5.44521 7.34232 3.528757 -0.437812 -0.842632
3.80547 0.44887 6.87558 0.424226 0.403474 0.232097
9.07699 4.81982 2.40556 -0.182504 -0.424934 0.995356
7.32120 2.57626 6.02135 -1.477841 0.765174 -0.695164
9.42047 2.34151 1.67817 -0.026672 0.014747 -1.538830
7.08232 4.74793 4.73590 0.300998 2.151651 0.482837
7.50662 2.60487 3.36837 -1.471698 -0.062263 -0.625892
5.65663 10.02582 0.41886 0.993233 -0.190582 -0.461104
8.75618 4.90635 -0.09502 0.622629 1.787722 -0.071245
9.47558 5.26125 9.18047 0.188422 -0.865945 0.122285
7.53206 2.46077 12.34975 -0.915881 0.410118 -0.537079
9.88277 2.85121 8.10472 -0.155985 -0.778269 1.608733
7.54881 4.91779 11.53389 -0.549642 -0.202162 -0.927707
7.72169 3.14033 9.57289 0.865727 0.502033 1.548703
5.89032 10.20004 7.28375 2.187007 0.613840 -1.213383
8.94388 5.62675 6.55368 -2.783222 0.665438 -0.400285
8.96421 9.74934 2.08587 0.295773 -3.232090 1.652802
7.29267 7.30546 5.32252 0.250403 0.035413 0.797618
9.13968 7.16778 1.36602 0.818007 -1.478930 -1.893234
6.48091 9.83304 4.74125 0.059668 0.137271 0.720131
7.15491 8.19573 2.85622 0.256698 -0.988486 -0.676990
6.14523 5.20298 0.30267 0.171215 0.333532 -0.239881
8.54195 10.64006 13.20608 -0.435182 -0.783858 -0.405034
9.15436 10.13094 8.86337 -0.260353 -1.187806 1.389583
7.67327 7.49790 12.25622 0.181193 -0.904202 0.636083
9.63556 7.68038 8.28579 0.150375 -0.483828 -1.911873
6.64444 9.74903 11.55409 -0.682959 -0.999675 -0.483831
7.45357 8.26896 9.66769 -1.051669 -0.816630 0.629378
6.20253 5.65233 7.09490 0.042578 -0.332173 0.441433
8.91276 0.79595 6.65603 0.429440 -0.853443 0.469540
4.73573 2.85971 4.46446 3.284138 2.208884 -0.287625
5.12740 3.28115 11.07033 0.700816 -0.656254 1.194399
4.76074 7.57266 4.20799 -0.281602 2.411852 1.593075
4.85542 7.42463 10.91285 3.630064 -1.531766 0.975570
10.11806 2.96816 4.24858 -1.430973 -1.491330 1.153975
10.23257 3.17680 11.15114 1.641002 -2.328157 -0.102505
9.79730 8.00211 4.09701 0.297623 0.020644 -0.575434
10.04460 8.19789 10.88780 1.186013 0.835993 1.493637
10.06074 1.80291 4.23576 0.184514 1.493982 0.450170
4.34505 3.58268 5.21384 -0.080255 0.081482 -0.644440
10.38433 1.97031 11.28627 -0.639813 2.489931 -0.758381
4.62986 4.09824 11.69648 0.895028 -0.871292 -0.221576
9.95033 6.94067 4.24358 -0.184150 -0.991795 0.314091
4.31760 8.17565 5.09054 0.048265 -1.108542 -0.989237
10.10706 7.11112 10.99465 -0.572485 -0.402896 0.148421
4.31184 7.20637 11.86314 0.376726 1.156276 -0.472202
4.59063 1.94867 4.93536 -0.259937 -2.306248 0.607464
9.69858 3.34460 5.22920 0.075339 -0.581921 -0.481750
4.96659 2.28011 11.60697 -0.084883 1.192072 -0.623926
9.74476 3.44505 12.09987 -0.153003 0.314920 -0.267497
4.63276 6.53071 4.35104 0.243401 -1.347850 0.732908
9.19362 8.31653 4.97338 0.587625 0.154169 -0.314178
5.02893 6.27814 10.65980 -0.140158 2.046299 -0.232462
9.52901 8.65818 11.75469 0.288922 -0.415293 0.106560
-----------------------------------------------------------------------------------
total drift: -0.001164 -0.022424 -0.002942
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.2141380761 eV
energy without entropy= -810.2816057109 energy(sigma->0) = -810.23662729
d Force =-0.4237460E+00[-0.561E+01, 0.476E+01] d Energy =-0.4581062E+00 0.344E-01
d Force = 0.1856415E+02[ 0.871E+01, 0.284E+02] d Ewald = 0.1750901E+02 0.106E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 744510 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 1079 -------------------------------------------
RANDOM_SEED = 599167370 745200 0
--------------------------------------- Ionic step 1080 -------------------------------------------
RANDOM_SEED = 599167370 745890 0
--------------------------------------- Ionic step 1081 -------------------------------------------
RANDOM_SEED = 599167370 746580 0
--------------------------------------- Ionic step 1082 -------------------------------------------
RANDOM_SEED = 599167370 747270 0
--------------------------------------- Ionic step 1083 -------------------------------------------
RANDOM_SEED = 599167370 747960 0
--------------------------------------- Ionic step 1084 -------------------------------------------
RANDOM_SEED = 599167370 748650 0
--------------------------------------- Ionic step 1085 -------------------------------------------
RANDOM_SEED = 599167370 749340 0
--------------------------------------- Ionic step 1086 -------------------------------------------
RANDOM_SEED = 599167370 750030 0
--------------------------------------- Ionic step 1087 -------------------------------------------
RANDOM_SEED = 599167370 750720 0
--------------------------------------- Ionic step 1088 -------------------------------------------
--------------------------------------------
Iteration 1088( 1) number of electron 512.0000063 magnetization
--------------------------------------------
Iteration 1088( 2) number of electron 512.0000063 magnetization
--------------------------------------------
Iteration 1088( 3) number of electron 512.0000063 magnetization
--------------------------------------------
Iteration 1088( 4) number of electron 512.0000231 magnetization
--------------------------------------------
Iteration 1088( 5) number of electron 512.0000232 magnetization
--------------------------------------------
Iteration 1088( 6) number of electron 512.0000232 magnetization
--------------------------------------------
Iteration 1088( 7) number of electron 512.0000232 magnetization
--------------------------------------------
Iteration 1088( 8) number of electron 512.0000232 magnetization
--------------------------------------------
Iteration 1088( 9) number of electron 512.0000232 magnetization
--------------------------------------------
Iteration 1088( 10) number of electron 512.0000232 magnetization
--------------------------------------------
Iteration 1088( 11) number of electron 512.0000232 magnetization
--------------------------------------------
Iteration 1088( 12) number of electron 512.0000232 magnetization
--------------------------------------------
Iteration 1088( 13) number of electron 512.0000232 magnetization
--------------------------------------------
Iteration 1088( 14) number of electron 512.0000232 magnetization
--------------------------------------------
Iteration 1088( 15) number of electron 512.0000231 magnetization
--------------------------------------------
Iteration 1088( 16) number of electron 512.0000231 magnetization
--------------------------------------------
Iteration 1088( 17) number of electron 512.0000231 magnetization
--------------------------------------------
Iteration 1088( 18) number of electron 512.0000231 magnetization
--------------------------------------------
Iteration 1088( 19) number of electron 512.0000231 magnetization
--------------------------------------------
Iteration 1088( 20) number of electron 512.0000231 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -8.7144225 -15.1368239 -11.8388921 -13.5548275 7.7714349 -2.7248851
in kB -10.2847614 -17.8644795 -13.9722604 -15.9974074 9.1718475 -3.2159093
external PRESSURE = -14.0405004 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.65 kB
total pressure = -7.39 kB
Total+kin. -3.324 -12.048 -6.790 -16.669 9.201 -3.432
energy-cutoff : 400.00
volume of cell : 1357.55
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60018 0.48707 1.31408 1.153973 0.079164 -4.035698
2.36986 0.76101 6.16203 -0.241982 0.445291 1.513650
3.94913 3.03766 2.70939 2.098331 1.983014 0.626734
1.49764 3.11209 4.49606 1.460741 1.265872 -0.817870
4.87505 0.76946 7.94137 1.685854 1.104060 4.320611
2.46636 0.91292 12.87212 3.242869 0.323004 2.087659
4.21884 3.44471 9.45648 -0.989905 1.081968 1.082819
1.82702 3.25339 11.25166 -1.488719 0.138494 -0.366940
4.71793 5.52483 0.98921 -1.473483 0.768882 1.956986
2.13416 5.64638 6.07546 -0.175862 1.339856 -0.249797
3.75860 7.90749 2.63854 2.317966 -1.046062 -1.037104
1.35598 8.02166 4.16520 0.121269 -1.380623 -1.385611
4.76254 5.85984 7.64598 -0.623135 -0.495983 1.520067
2.38094 5.83779 13.00540 -2.217756 1.056779 0.209380
3.97782 8.16064 9.41726 2.215493 -1.930771 -0.895490
1.61523 8.06786 10.94011 0.164904 0.050879 3.842348
9.77985 0.91845 1.09075 -0.661006 -1.787830 -0.389707
7.35260 0.96728 6.40967 0.354064 0.049020 -1.137908
8.90797 3.25994 2.92285 -0.258774 -2.151056 -1.199305
6.54709 3.13196 4.57763 2.442584 1.463615 -0.253932
9.96250 1.15057 7.87895 0.099271 1.010955 0.139322
7.52068 1.07850 13.09009 -0.995100 0.047905 -0.519001
9.41540 3.60550 9.41339 -0.797822 1.271548 3.695246
7.04204 3.40580 11.12836 0.008791 -0.338251 -2.185464
9.69515 5.53057 1.17481 -2.814345 0.849608 -0.999765
7.39318 5.89289 5.89194 -2.789997 0.049327 0.817175
8.79531 8.20640 2.49294 -1.794987 -0.905772 1.135101
6.33543 8.29031 4.29506 0.117308 -0.911795 -1.691019
9.81237 6.13386 7.80479 0.487861 -0.117981 0.364389
7.59952 5.86658 12.77875 4.067115 1.786451 -0.714729
9.08781 8.58431 9.44499 -0.506492 -1.506865 -0.547373
6.70967 8.20120 11.06716 0.742099 0.570280 1.302299
4.46995 4.60908 2.33033 -0.150872 -0.784195 -0.490999
2.14113 2.32265 5.81142 0.114357 0.572639 -0.840113
4.38335 2.04162 1.51008 -0.425012 2.205964 0.607928
1.77113 4.77109 4.76004 -0.815158 -2.417245 0.116436
2.39904 2.89078 3.09376 -1.521183 -0.250518 0.540867
1.05300 0.29862 0.49952 -1.059831 -0.395049 0.116164
3.52785 5.15428 -0.00730 -0.293898 -1.126162 -1.297023
4.40487 5.04314 9.04471 0.227975 -1.045777 -1.081199
2.55361 2.47659 12.44547 0.503769 -1.244659 0.453003
4.62915 2.33552 8.36412 0.242613 0.333787 -0.419281
1.98189 4.76548 11.79751 -0.062669 2.510363 1.509030
2.55378 3.22484 9.83617 2.358590 -0.245520 -1.670534
1.24881 0.45739 7.32224 -0.274965 -0.777676 -0.167296
3.69462 5.45160 6.51602 -1.344000 -0.551253 -1.054818
3.90732 9.51423 2.30397 -0.459655 -1.632356 2.107840
1.93365 7.15509 5.39873 0.203103 -0.494815 1.926233
4.44286 7.10424 1.35074 0.246003 -0.103577 0.245211
1.89646 9.59798 4.45922 -1.261554 -1.321088 -0.818838
2.26544 7.39605 2.83056 -2.787588 1.214844 1.070715
1.00746 5.14854 0.86429 2.457649 -0.703778 -2.254254
3.11606 9.79180 -0.26515 -0.984877 -0.277793 -0.601372
4.05612 9.68631 8.97530 0.170303 1.421320 -0.770286
2.25656 7.41722 12.43158 -0.904863 -1.149309 -1.087849
4.50690 7.38489 8.03475 -0.230267 1.383488 0.574243
1.98182 9.69784 11.20598 -1.250494 -0.988619 -0.510594
2.49559 7.61551 9.71841 -0.421035 -0.422143 -1.399661
1.14043 5.38983 7.36335 -0.023394 0.191609 -0.697343
3.82396 0.51668 6.84759 -1.378112 -0.986856 -2.462862
9.07319 4.79839 2.48525 0.370759 -0.077010 0.497110
7.18965 2.47214 5.93333 -0.672000 1.251994 -0.225937
9.37479 2.35546 1.56029 -0.137992 2.592231 0.986073
7.05727 4.71786 4.78673 0.101611 0.855594 0.037956
7.34833 2.66641 3.19854 1.436714 0.952093 0.304738
6.15115 0.30774 0.76804 -0.026210 0.198987 0.059616
8.76092 5.01591 -0.08899 -0.507376 -0.179481 -0.445752
9.47082 5.24718 9.15058 0.278082 -0.244514 -0.526305
7.48486 2.59846 12.43177 0.182783 -1.459611 1.122513
9.88868 2.80664 8.17443 1.113709 -2.744601 -2.781873
7.49555 4.91145 11.49948 -0.449905 0.671936 -0.049846
7.84801 3.14775 9.67584 -0.532406 -0.044053 1.021764
6.48938 0.57553 7.66252 -2.133423 -0.421840 1.473540
8.83232 5.68878 6.56932 0.690169 0.044410 0.011386
9.02979 9.71996 2.00601 0.865578 0.082770 0.079463
7.20752 7.48423 5.39557 0.812708 -2.744372 1.407573
9.18949 7.05265 1.40692 -0.206334 1.711187 0.482978
6.44038 9.80867 4.79983 -0.663902 0.160410 -0.892193
7.08274 8.15359 2.83396 1.844711 -0.203528 -0.098970
6.10902 5.28485 0.26182 -0.925852 -0.598931 1.191551
8.59330 10.64904 13.15972 0.345978 -0.279675 -0.365759
9.10972 10.12549 8.92492 0.777706 0.901027 -0.887962
7.74237 7.40540 12.16677 -1.958344 0.055034 -0.382619
9.66933 7.73446 8.10917 -0.403183 -0.145273 0.762864
6.58403 9.79455 11.51246 0.768511 -0.037198 0.526497
7.48004 8.19810 9.64641 1.451724 -0.006263 -0.828070
6.22411 5.58402 7.11471 2.197851 0.218813 -1.343610
8.91330 0.81521 6.65364 2.262085 -0.585256 1.447366
4.86070 2.80823 4.32540 -2.445867 -0.695441 0.286147
5.22902 3.27675 10.98224 -0.433307 -1.615822 0.457924
4.66868 7.51255 4.16538 -0.380948 1.712475 1.061108
5.01629 7.61539 10.85396 -0.286611 -1.782680 1.692774
10.07926 2.82880 4.28222 -0.150911 -0.395586 -0.312111
10.30497 3.08704 11.06483 0.546916 -0.540041 -2.013324
9.72669 8.01204 4.12737 1.994007 0.126688 -2.413383
10.08167 8.07714 10.96863 0.417483 0.355615 -1.867370
0.05859 1.31404 3.99292 -0.272316 0.703125 0.651900
4.27303 3.30563 5.13236 0.235621 -0.071536 -0.370160
10.08118 1.97812 11.20827 0.464840 1.252172 -0.131180
5.08027 4.01644 11.78238 -0.931266 0.036102 0.032912
9.71732 6.94014 4.40141 -0.221086 0.595525 0.575800
3.94288 7.90265 4.93718 0.961459 -0.083787 -0.191514
9.90007 6.98556 11.09602 0.187234 0.596184 0.066798
4.54066 7.84096 11.83645 -0.120397 0.651263 -0.389385
4.72222 1.73388 4.53006 0.137493 -0.178175 0.144071
9.54895 2.93597 5.23491 -0.034373 -0.348062 0.190129
4.89899 2.25946 11.39057 0.584742 1.047049 -0.124733
9.78104 3.64562 11.78490 -1.009821 0.677939 1.525050
4.77269 6.47327 4.43602 -0.046980 -0.711160 -0.371182
9.35009 8.79123 4.74376 -0.915928 0.173272 1.402892
5.02058 6.47198 11.04737 -0.106508 1.269794 -1.179433
9.82303 8.64310 11.84007 -0.898403 0.206422 0.899719
-----------------------------------------------------------------------------------
total drift: -0.015110 -0.015170 0.037963
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.4302957948 eV
energy without entropy= -811.5282855312 energy(sigma->0) = -811.46295904
d Force = 0.1123726E+01[-0.141E+02, 0.163E+02] d Energy = 0.1216158E+01-0.924E-01
d Force = 0.2093665E+01[-0.788E+01, 0.121E+02] d Ewald =-0.5639221E+01 0.773E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 751410 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 1089 -------------------------------------------
RANDOM_SEED = 599167370 752100 0
--------------------------------------- Ionic step 1090 -------------------------------------------
RANDOM_SEED = 599167370 752790 0
--------------------------------------- Ionic step 1091 -------------------------------------------
RANDOM_SEED = 599167370 753480 0
--------------------------------------- Ionic step 1092 -------------------------------------------
RANDOM_SEED = 599167370 754170 0
--------------------------------------- Ionic step 1093 -------------------------------------------
RANDOM_SEED = 599167370 754860 0
--------------------------------------- Ionic step 1094 -------------------------------------------
RANDOM_SEED = 599167370 755550 0
--------------------------------------- Ionic step 1095 -------------------------------------------
RANDOM_SEED = 599167370 756240 0
--------------------------------------- Ionic step 1096 -------------------------------------------
RANDOM_SEED = 599167370 756930 0
--------------------------------------- Ionic step 1097 -------------------------------------------
RANDOM_SEED = 599167370 757620 0
--------------------------------------- Ionic step 1098 -------------------------------------------
RANDOM_SEED = 599167370 758310 0
--------------------------------------- Ionic step 1099 -------------------------------------------
--------------------------------------------
Iteration 1099( 1) number of electron 512.0000231 magnetization
--------------------------------------------
Iteration 1099( 2) number of electron 512.0000231 magnetization
--------------------------------------------
Iteration 1099( 3) number of electron 512.0000231 magnetization
--------------------------------------------
Iteration 1099( 4) number of electron 511.9999907 magnetization
--------------------------------------------
Iteration 1099( 5) number of electron 511.9999907 magnetization
--------------------------------------------
Iteration 1099( 6) number of electron 511.9999908 magnetization
--------------------------------------------
Iteration 1099( 7) number of electron 511.9999908 magnetization
--------------------------------------------
Iteration 1099( 8) number of electron 511.9999908 magnetization
--------------------------------------------
Iteration 1099( 9) number of electron 511.9999907 magnetization
--------------------------------------------
Iteration 1099( 10) number of electron 511.9999908 magnetization
--------------------------------------------
Iteration 1099( 11) number of electron 511.9999908 magnetization
--------------------------------------------
Iteration 1099( 12) number of electron 511.9999908 magnetization
--------------------------------------------
Iteration 1099( 13) number of electron 511.9999908 magnetization
--------------------------------------------
Iteration 1099( 14) number of electron 511.9999908 magnetization
--------------------------------------------
Iteration 1099( 15) number of electron 511.9999908 magnetization
--------------------------------------------
Iteration 1099( 16) number of electron 511.9999908 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -20.5287813 14.7421468 -10.9394802 -3.3522505 5.8411895 3.2916992
in kB -24.2355193 17.4040328 -12.9147454 -3.9575429 6.8958921 3.8860582
external PRESSURE = -6.5820773 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.27 kB
total pressure = -0.31 kB
Total+kin. -16.626 23.234 -7.544 -4.995 6.576 3.361
energy-cutoff : 400.00
volume of cell : 1357.13
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.54401 0.61233 1.24645 1.578495 -0.105345 3.283328
2.35524 0.70960 6.10167 2.203036 -0.647112 1.009939
3.95790 3.07730 2.81306 -1.149997 -2.934706 -1.556374
1.52838 3.15305 4.49920 -0.537104 -1.784595 0.427279
4.81506 0.83152 8.03847 0.755074 0.368303 -3.220713
2.52786 0.85190 12.99889 0.592085 2.296487 -2.363262
4.18723 3.51587 9.40252 0.530501 -0.779344 1.365790
1.79411 3.28420 11.22533 0.638876 0.322170 -0.829835
4.51238 5.52084 1.07407 2.598635 -0.896299 -1.587510
2.13619 5.68247 5.99025 -2.395577 2.301101 0.858907
3.83142 7.90789 2.63979 -1.920461 1.671216 -0.813259
1.30686 8.00720 4.04646 0.399349 -2.219384 0.165640
4.82452 5.85630 7.60172 -2.246445 1.382357 0.128649
2.20826 5.88281 12.97680 2.657343 -2.218267 2.402730
4.09214 8.21969 9.31250 -1.918084 -2.839606 1.831093
1.58698 8.05697 11.10375 -0.545284 0.704679 -3.484770
9.79233 0.88541 1.04059 -1.521565 -0.438197 1.661837
7.35000 0.97330 6.42575 -0.319069 0.324275 -2.330936
8.97965 3.10529 2.90099 0.337430 1.231913 -1.200515
6.57712 3.20008 4.55255 -2.069960 -0.304497 0.595172
10.04231 1.21317 7.90501 -1.447880 -3.063700 -2.690707
7.58129 1.13778 13.10681 -1.313599 0.354302 2.285566
9.41944 3.64519 9.44004 -0.382814 -0.943709 -0.530075
6.99152 3.40843 11.17053 -0.510821 1.419588 1.047233
9.61610 5.47454 1.17364 -0.639417 1.654552 -0.056069
7.36329 5.85261 5.94599 -0.752788 -1.062063 0.185118
8.69912 8.22482 2.44994 0.940684 -1.286384 0.859005
6.37054 8.24577 4.27296 0.417331 0.605396 1.439760
9.84500 6.11841 7.77552 1.536856 -0.891695 -1.024761
7.61747 5.98761 12.80373 -1.362252 -1.349701 -0.790087
9.06842 8.56187 9.37436 1.384418 1.885421 -1.908493
6.74450 8.23390 10.97661 -1.090772 0.700780 0.825453
4.38132 4.50770 2.36525 0.775479 4.409005 -1.143581
2.18274 2.26520 5.79431 -0.049255 2.161283 -1.629531
4.40997 2.22344 1.45166 -1.106898 -0.337085 0.675717
1.78794 4.74307 4.72263 -0.246999 -0.266652 0.415362
2.32121 2.91307 3.11251 0.839926 -0.399508 -1.090388
0.98955 0.17755 0.42731 -0.219238 0.178379 1.475078
3.47602 5.12571 -0.06919 -2.017204 -0.559263 -0.916034
4.34048 5.11772 8.94330 0.494849 -2.319901 1.263437
2.57012 2.36117 12.32573 -0.284307 -0.281480 0.516046
4.49423 2.39436 8.25340 0.559041 0.704985 -0.393809
1.87485 4.81869 11.86649 -0.257203 -1.466587 -2.197572
2.64213 3.13767 9.74575 -1.604298 0.880377 1.802643
1.21817 0.50715 7.20232 0.271235 -1.603154 0.883629
3.59576 5.49190 6.57508 1.594173 -0.070996 -0.857011
3.59596 9.52088 2.28016 2.047223 0.732668 -1.981400
1.67164 7.23645 5.53136 1.008768 -0.824267 -0.909513
4.31835 7.10822 1.29770 0.688122 0.078907 0.975122
1.67591 9.55020 4.35129 -0.050582 0.719407 -0.095947
2.24237 7.45929 2.74791 -1.261970 -0.055547 1.835693
0.92988 4.91270 0.67809 -0.359277 0.557743 0.650412
3.11158 9.77224 -0.28961 0.257220 -0.811208 -0.821330
4.06132 9.76095 8.95334 -0.326768 0.873577 0.767018
2.25775 7.32664 12.36005 -0.606405 1.137740 0.527750
4.64712 7.46216 7.95605 0.107434 -0.168622 0.452732
1.83375 9.65249 11.30241 -0.063184 -0.664848 -0.347627
2.43573 7.65905 9.68558 1.324143 0.924148 0.528228
1.15876 5.37653 7.28975 -0.898564 0.041169 -0.320812
3.45712 10.03044 6.26829 -1.337658 0.969476 0.759787
9.18401 4.74168 2.57018 0.326781 -0.411616 -0.867737
6.96440 2.48145 5.93891 1.079554 -0.367344 0.820190
9.27353 2.41577 1.38410 0.886763 -0.609189 1.077766
7.05502 4.71917 4.82941 0.136678 1.644057 -0.319660
7.40012 2.86801 3.21897 0.680192 -1.041110 -0.926725
6.13891 0.44460 0.91705 1.764564 -0.238421 -2.007638
9.11684 5.64522 13.35652 -0.479743 -0.222239 0.432497
9.58141 5.24008 9.10213 -0.672712 -1.171267 0.426960
7.57033 2.66429 12.53702 -0.444926 -0.489840 -0.384804
9.95314 2.73505 8.09050 -1.155924 4.852242 2.255122
7.20264 5.02496 11.50860 0.594884 -0.571122 0.534695
7.86967 3.09403 9.85434 1.049540 0.358080 -1.552852
6.42335 0.59056 7.62889 -2.215848 -0.280719 2.416936
8.82919 5.72930 6.56492 0.686417 -0.472447 -0.147405
9.16751 9.68667 1.99411 -0.261437 2.094820 -1.836433
7.04155 7.34924 5.52790 0.304414 1.397797 -1.509714
9.26840 7.09454 1.39558 -0.576658 -0.350018 -0.076497
6.38793 9.81784 4.69725 0.680976 -0.207229 0.236016
7.05636 8.15500 2.81455 1.917466 -0.627970 -1.057529
6.08518 5.38114 0.33786 -1.392280 -0.084609 1.543104
8.70278 10.59241 13.01027 -1.499092 -0.401992 -0.214064
9.12970 10.16340 8.79984 0.229162 -1.826896 1.558451
7.61584 7.39045 12.02570 0.580924 0.846901 0.852878
9.57197 7.61802 8.16998 0.419969 1.176328 -0.540448
6.57795 9.77830 11.65391 0.453534 -1.234857 -1.726074
7.52974 8.13212 9.52856 -1.712209 0.525662 1.094612
6.26457 5.49690 7.09146 0.327577 -0.440828 0.652339
8.90841 0.77377 6.68456 1.568380 0.159643 1.214350
4.75764 2.69861 4.33781 2.041139 0.261894 -0.210875
5.18195 3.13333 11.01895 0.258108 1.246674 -1.508688
4.70765 7.63647 4.19839 -1.159696 2.528922 -0.228117
5.00766 7.73401 10.96216 -1.976995 -0.309341 -2.215109
10.06367 2.78045 4.34817 0.042339 -0.542597 0.795239
10.27373 3.24864 10.98972 1.531529 1.063302 -0.294421
9.75021 8.15563 3.96471 -1.338119 0.108870 0.905950
10.00081 8.19381 10.86990 1.193776 2.788456 0.441374
10.28054 1.65764 4.35487 -0.200093 1.141170 0.219353
4.08864 3.34976 4.85765 -0.105255 0.552338 1.588707
10.15356 2.20095 11.05944 -0.033038 -1.610039 0.248518
4.83187 3.93826 11.65850 -0.179421 0.572293 0.537592
9.48718 7.27658 4.58167 0.313279 0.050303 -0.107377
4.16682 8.10199 5.05862 0.125554 -0.183165 -0.489405
9.86364 7.18339 10.78746 -0.389858 -3.297845 0.235568
4.43164 8.18934 11.77278 0.253177 0.365133 0.124629
4.60089 1.66355 4.64103 0.126172 -0.067032 0.203782
9.40980 3.00959 5.25827 0.795178 -0.324914 -0.842087
4.93939 2.26847 11.60243 -0.565180 -1.046984 -0.215798
9.65673 3.68302 11.75760 -0.221117 0.372028 0.706370
4.78397 6.63375 4.36264 -0.016453 -3.255593 0.507830
9.29489 9.01108 4.55078 0.474198 -0.504006 -0.101091
4.55604 6.71093 10.89635 1.216651 0.075010 0.283152
9.27892 8.55266 11.61632 0.838803 0.013425 0.663974
-----------------------------------------------------------------------------------
total drift: 0.025649 0.001805 0.006636
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.1107102686 eV
energy without entropy= -810.1902832073 energy(sigma->0) = -810.13723458
d Force =-0.1158732E+01[-0.181E+02, 0.158E+02] d Energy =-0.1319586E+01 0.161E+00
d Force =-0.4227313E+02[-0.377E+02,-0.468E+02] d Ewald =-0.4263602E+02 0.363E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 759000 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 1100 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: -28.52325 11.09070 -12.72404 1.24711 2.75798 2.96912
in kB -33.67380 13.09339 -15.02167 1.47231 3.25600 3.50526
external pressure = -11.87 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 6.69 kB
total pressure = -5.17 kB
Total+kin. -26.156 19.883 -9.249 0.606 2.929 2.784
volume of cell : 1357.12
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
4.54203 0.61811 1.25959 2.081597 -0.208427 2.873317
2.35850 0.70336 6.09199 2.660153 -1.808399 1.319434
3.95422 3.07282 2.81381 -1.040963 -2.264563 -1.133123
1.51965 3.13861 4.49974 -0.088378 -0.783072 0.644794
4.80781 0.86095 8.03939 0.910870 -1.195734 -2.457434
2.53989 0.85063 13.00501 0.060181 2.075590 -2.256171
4.19694 3.52251 9.38748 -0.311743 -0.279038 2.172530
1.80489 3.28028 11.22726 0.340652 0.466667 -0.887911
4.50384 5.51678 1.07255 2.232296 -0.904553 -1.966893
2.13172 5.68415 5.99366 -2.342870 2.761623 0.732796
3.82901 7.91316 2.64490 -1.888792 1.228714 -1.056844
1.28846 8.01035 4.05276 0.984999 -2.541450 -0.212691
4.82130 5.86760 7.59904 -2.980853 1.374960 0.116504
2.19273 5.88571 12.98100 2.304897 -3.348641 2.066814
4.09277 8.21448 9.32227 -2.004718 -2.577408 1.205237
1.58562 8.05884 11.10950 -0.590948 0.539994 -3.683328
9.79655 0.88906 1.03472 -1.804578 -0.752650 1.651394
7.33493 0.98535 6.42968 -0.135771 -0.593617 -2.391062
8.98776 3.09875 2.91002 -0.156470 1.361249 -2.088129
6.58120 3.20594 4.55800 -2.103033 -0.302001 0.613692
10.04954 1.20563 7.91878 -1.346877 -2.385181 -3.177951
7.57344 1.13590 13.11126 -0.834070 0.863645 1.953715
9.43357 3.65034 9.43278 -0.725768 -1.170003 -0.329456
6.97883 3.41860 11.16828 -0.310267 0.901122 0.683391
9.61639 5.48592 1.16556 -1.125273 1.323574 0.385329
7.35607 5.84431 5.95422 -0.994370 -0.679827 0.493313
8.69918 8.21319 2.45034 0.633926 -0.180819 0.749794
6.37750 8.23457 4.28391 0.222033 0.898287 1.224755
9.84879 6.11989 7.76209 1.711730 -0.845773 -0.583319
7.60538 5.99831 12.81756 -0.576766 -1.445797 -1.448691
9.05480 8.56510 9.36893 1.857267 1.668721 -1.394349
6.73765 8.24366 10.95578 -1.232548 0.218081 1.908085
4.38617 4.51996 2.38292 0.643948 3.844579 -1.171796
2.20505 2.22917 5.78563 -0.337773 3.581425 -2.125346
4.39362 2.23032 1.45067 -1.006425 -0.501771 0.661653
1.78593 4.76691 4.73348 -0.530364 -1.932277 -0.395112
2.31016 2.92373 3.10573 0.880513 -0.447185 -0.924659
0.99627 0.16749 0.43907 0.085873 0.169529 1.242178
3.45886 5.10963 -0.09453 -1.228635 -0.264151 -0.057794
4.35085 5.11820 8.93298 0.377190 -2.376869 1.461301
2.57396 2.34299 12.32503 -0.287819 0.022995 0.455452
4.48731 2.41080 8.24990 0.661284 0.562905 -0.801289
1.84955 4.81315 11.85341 -0.028797 -0.938298 -1.526965
2.63384 3.13287 9.74273 -0.994249 0.970756 1.555106
1.22715 0.50233 7.19028 -0.304440 -1.585359 1.263576
3.57677 5.50598 6.57426 2.493915 -0.130769 -0.544536
3.59255 9.51639 2.27782 1.943928 1.041872 -1.909199
1.65473 7.23156 5.52790 0.980877 -0.552163 -1.046520
4.31700 7.10425 1.31121 0.663765 -0.036589 0.714756
1.67016 9.54407 4.34164 -0.001344 0.841993 -0.009019
2.24200 7.46428 2.73891 -1.552048 0.051857 2.092086
0.91518 4.88934 0.68875 0.256105 0.832227 0.215021
3.11812 9.76631 -0.27760 0.344221 -0.767862 -0.772811
4.06482 9.76506 8.96962 -0.152510 1.370135 -0.033700
2.24585 7.31588 12.37250 -0.655564 1.876198 0.155131
4.65553 7.46017 7.95161 -0.080121 0.219467 0.651135
1.82457 9.66271 11.29567 0.094704 -0.922069 -0.157750
2.43925 7.66587 9.68516 1.207028 0.860160 0.628313
1.17745 5.38613 7.28299 -1.666733 -0.107675 0.308087
3.47921 10.01134 6.26378 -1.622403 1.269591 0.687506
9.20185 4.73576 2.57433 0.278520 -0.200966 -0.995403
6.94470 2.48000 5.95486 0.998897 0.140807 0.538032
9.26537 2.40675 1.37694 0.820704 -0.276490 1.444716
7.05763 4.72534 4.82623 0.072555 1.585440 -0.289228
7.39352 2.88388 3.21865 0.963098 -1.162655 -0.897576
6.15538 0.46231 0.91480 1.009053 -0.254497 -1.568307
9.12826 5.64487 13.35150 -0.953620 -0.076220 0.281805
9.59476 5.23993 9.09932 -0.681415 -0.880306 0.141965
7.56137 2.67086 12.53106 -0.408054 -0.695539 -0.211844
9.95046 2.74368 8.08998 -0.905364 3.989186 1.949152
7.19204 5.02907 11.51978 0.564247 -0.520536 0.498287
7.87277 3.07818 9.83864 0.668724 0.760851 -0.988036
6.41996 0.57275 7.63714 -2.251172 -0.025061 2.343464
8.82849 5.73546 6.55867 0.678705 -0.460398 -0.103085
9.15965 9.69394 1.99034 -0.325392 1.608099 -1.695553
7.04438 7.35371 5.53295 0.380543 0.901772 -1.271076
9.25987 7.11126 1.38913 -0.351287 -0.894705 -0.195039
6.38625 9.81089 4.68477 0.741497 0.270797 0.679350
7.04854 8.15132 2.81106 1.964340 -0.773845 -0.901758
6.09382 5.38886 0.34474 -2.004516 -0.116496 1.953462
8.69776 10.58947 12.99699 -1.230718 -0.241252 0.034151
9.13126 10.15758 8.79906 0.142516 -1.739537 1.569030
7.62144 7.39851 12.03550 0.122051 1.120143 0.374661
9.57214 7.61669 8.17971 0.446465 0.952712 -0.807752
6.59321 9.77858 11.65062 0.224986 -1.339185 -1.808836
7.52642 8.12213 9.53244 -1.614281 0.526550 0.623548
6.25008 5.48426 7.11424 1.308795 -0.443338 -0.126812
8.89717 0.76812 6.68577 1.751002 0.284434 1.380199
4.77079 2.70536 4.35178 -0.298538 -0.263969 1.304830
5.15287 3.13193 11.02546 0.261959 2.405730 -0.838893
4.70235 7.65225 4.18895 -1.804050 -0.138837 1.950943
4.99351 7.74151 10.92957 -0.902968 3.396928 -0.714016
10.05610 2.79215 4.33897 0.669356 -0.742365 0.888130
10.27809 3.26161 10.97693 1.666193 -0.376340 0.137341
9.73687 8.16803 3.96636 -0.246504 1.130566 -0.521170
10.00816 8.19541 10.85940 0.261797 0.797385 0.690266
10.24484 1.68500 4.39752 -0.014495 0.704641 0.034967
3.99766 3.34155 4.94060 1.770964 -0.765433 0.047898
10.20532 2.17269 11.06252 -0.116942 -0.217351 0.073228
4.82790 3.98955 11.69838 0.167587 -0.632482 -0.428734
9.55916 7.31229 4.54167 -0.364257 -1.651665 1.174829
4.06230 8.11537 5.09107 1.262302 -0.787219 -1.719701
9.81755 7.13253 10.77402 0.058574 -0.874420 0.480325
4.38723 8.18036 11.78666 0.987153 0.232814 -0.865644
4.60814 1.59742 4.66945 0.392440 1.751228 -0.379950
9.43605 3.00034 5.23893 0.175653 0.088652 -0.301797
4.85990 2.25879 11.57362 -0.411029 -0.882112 -0.158503
9.65295 3.67795 11.75238 -0.191574 0.279225 0.656579
4.78779 6.56954 4.39402 -0.272028 -0.047637 -0.158413
9.36848 9.02178 4.55790 -0.108197 -0.065776 0.257126
4.58689 6.80259 10.93168 -0.054777 -3.510303 0.032387
9.29999 8.56273 11.64608 1.110834 -0.238946 0.064109
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = -810.20049364 eV
ML energy without entropy= -810.20049364 ML energy(sigma->0) = -810.20049364
RANDOM_SEED = 599167370 759690 0
mean value of Nose-termostat : 1.000 mean value of : 565.210
mean temperature /<1/S> : 565.210
--------------------------------------- Ionic step 1101 -------------------------------------------
RANDOM_SEED = 599167370 760380 0
--------------------------------------- Ionic step 1102 -------------------------------------------
RANDOM_SEED = 599167370 761070 0
--------------------------------------- Ionic step 1103 -------------------------------------------
RANDOM_SEED = 599167370 761760 0
--------------------------------------- Ionic step 1104 -------------------------------------------
RANDOM_SEED = 599167370 762450 0
--------------------------------------- Ionic step 1105 -------------------------------------------
RANDOM_SEED = 599167370 763140 0
--------------------------------------- Ionic step 1106 -------------------------------------------
RANDOM_SEED = 599167370 763830 0
--------------------------------------- Ionic step 1107 -------------------------------------------
RANDOM_SEED = 599167370 764520 0
--------------------------------------- Ionic step 1108 -------------------------------------------
RANDOM_SEED = 599167370 765210 0
--------------------------------------- Ionic step 1109 -------------------------------------------
--------------------------------------------
Iteration 1109( 1) number of electron 511.9999908 magnetization
--------------------------------------------
Iteration 1109( 2) number of electron 511.9999908 magnetization
--------------------------------------------
Iteration 1109( 3) number of electron 511.9999908 magnetization
--------------------------------------------
Iteration 1109( 4) number of electron 511.9999970 magnetization
--------------------------------------------
Iteration 1109( 5) number of electron 511.9999971 magnetization
--------------------------------------------
Iteration 1109( 6) number of electron 511.9999970 magnetization
--------------------------------------------
Iteration 1109( 7) number of electron 511.9999969 magnetization
--------------------------------------------
Iteration 1109( 8) number of electron 511.9999969 magnetization
--------------------------------------------
Iteration 1109( 9) number of electron 511.9999970 magnetization
--------------------------------------------
Iteration 1109( 10) number of electron 511.9999970 magnetization
--------------------------------------------
Iteration 1109( 11) number of electron 511.9999970 magnetization
--------------------------------------------
Iteration 1109( 12) number of electron 511.9999970 magnetization
--------------------------------------------
Iteration 1109( 13) number of electron 511.9999970 magnetization
--------------------------------------------
Iteration 1109( 14) number of electron 511.9999970 magnetization
--------------------------------------------
Iteration 1109( 15) number of electron 511.9999970 magnetization
--------------------------------------------
Iteration 1109( 16) number of electron 511.9999970 magnetization
--------------------------------------------
Iteration 1109( 17) number of electron 511.9999970 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -37.7296284 -7.0771266 -20.5266746 -3.3585199 11.1457566 1.7560375
in kB -44.5066986 -8.3483340 -24.2137163 -3.9617838 13.1477793 2.0714604
external PRESSURE = -25.6895830 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.55 kB
total pressure = -19.14 kB
Total+kin. -37.638 -2.260 -17.528 -3.566 13.156 2.132
energy-cutoff : 400.00
volume of cell : 1358.21
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60404 0.64191 1.39643 1.540413 -0.387551 -3.480692
2.43313 0.62799 6.07847 -0.588558 1.524399 0.920565
3.93173 3.08222 2.86359 -1.465144 2.533403 -0.293731
1.48455 3.09573 4.52392 -0.277987 1.367997 -1.750839
4.75885 0.89129 8.04019 2.085746 0.751085 1.520070
2.58128 0.85295 13.02149 0.744799 -0.461368 1.909926
4.19277 3.51725 9.42275 -1.797155 -0.034148 0.004197
1.88045 3.24668 11.22439 -0.132265 -0.985355 0.640361
4.52542 5.49019 0.97188 -0.803469 1.190131 0.769235
2.04839 5.84732 6.00112 0.833412 -2.941479 -2.071788
3.80892 7.93530 2.63533 -2.371513 0.993596 0.745183
1.18029 7.96657 4.10667 0.846982 2.070728 -2.172268
4.71619 5.96020 7.60354 2.727711 -1.739886 1.041653
2.14439 5.78404 12.97783 0.408986 1.165982 0.352526
4.01728 8.18680 9.30679 1.102119 2.003617 -0.417504
1.57532 8.07008 11.05565 0.615739 -0.703524 -2.710272
9.73543 0.83668 1.07530 1.131052 -0.488300 -3.138511
7.22140 1.01115 6.38005 2.244173 -0.833077 4.508233
8.99281 3.13769 2.79942 -0.589109 1.119321 3.018156
6.56128 3.21284 4.59281 0.763615 0.943856 -1.054104
10.04593 1.18576 7.91256 -1.301712 -0.820488 -0.906472
7.50472 1.17047 13.11866 0.318939 0.191391 0.851000
9.44311 3.63223 9.45575 0.804597 1.484988 0.789462
6.95589 3.49083 11.10016 -0.166668 0.050758 1.126900
9.52529 5.56507 1.12090 1.911915 -1.136375 -0.579204
7.28551 5.75003 6.00480 1.954369 2.142865 0.716433
8.71714 8.20136 2.46080 -0.061012 0.358299 -0.965872
6.38041 8.24635 4.33456 0.484618 -1.307453 -1.038818
9.96953 6.11090 7.69819 -3.821146 -2.004612 1.030882
7.60053 6.07451 12.84356 -1.255359 -0.322718 -0.081292
9.09523 8.55698 9.33694 -0.406543 -2.466747 0.108346
6.62082 8.31553 10.94474 2.684388 -0.682043 0.988842
4.46257 4.66853 2.38388 -1.240839 -1.545401 0.295102
2.22310 2.22821 5.62755 1.464999 -1.860282 2.310131
4.27800 2.20847 1.49737 -0.117391 0.856678 1.427232
1.69273 4.69389 4.76766 0.542752 2.645940 2.178041
2.22850 2.96605 3.07650 2.709414 -0.457051 -1.049610
1.09765 0.20665 0.63155 -1.640962 0.608613 -0.515199
3.37200 5.07256 -0.14565 1.176794 -0.242480 0.645708
4.43077 4.99802 8.88872 -0.081712 1.765156 -0.080020
2.71331 2.29514 12.37136 -1.043569 2.512654 -1.567566
4.56389 2.52583 8.19553 0.032145 -1.358598 -0.339403
1.74298 4.77747 11.77458 0.671194 0.457663 0.354878
2.53524 3.28462 9.75454 2.099714 -0.013051 -0.687391
1.25049 0.38355 7.25900 1.202818 -0.259959 -0.748891
3.58082 5.55945 6.56598 -0.997901 0.731804 -2.097699
3.78583 9.54268 2.21715 0.552068 -1.112479 2.567376
1.59377 7.32276 5.50426 1.255798 -1.262596 1.927243
4.28957 7.12696 1.34539 0.375139 -1.645733 -0.584629
1.67013 9.59859 4.20822 -0.338800 -0.666794 1.740111
2.15340 7.58039 2.87366 0.937597 -0.880238 -0.461258
0.88798 4.90604 0.74922 -0.204951 0.973083 -0.771527
3.16174 9.69006 -0.17849 -0.160671 0.320459 -1.088561
4.02499 9.86834 9.00156 -0.557639 -1.310259 0.471904
2.13120 7.36554 12.36342 -0.037845 -3.045998 2.040831
4.74268 7.54618 7.94952 -0.924114 -0.383344 0.372894
1.91431 9.56735 11.36063 0.014524 2.358101 -0.088188
2.52976 7.78636 9.68702 -1.978665 -0.929419 0.023390
1.19789 5.36272 7.25371 0.438317 0.108849 0.579970
3.50281 10.02762 6.34442 -3.643755 0.109768 -2.536065
9.31212 4.74945 2.50356 -1.027691 -0.695762 -0.259223
6.92704 2.54225 6.04119 0.707962 0.377393 -0.131768
9.29138 2.34213 1.44446 0.366624 0.166047 -0.763011
7.00848 4.79849 4.74314 -0.455352 -0.191243 0.074998
7.33716 2.87870 3.18971 1.960760 -0.493995 -0.329384
6.21528 0.52082 0.90120 -0.832566 0.032197 -0.064859
9.15082 5.62376 13.27036 -1.489876 0.372402 0.868218
9.59380 5.24274 9.05429 -0.099944 -1.301554 0.134294
7.47821 2.67232 12.48110 -0.405621 -0.383779 -0.989693
9.91997 2.77306 8.17028 0.639592 -0.070060 -0.137141
7.21137 5.03509 11.65843 -0.342714 -0.901025 -1.113934
7.90811 3.06297 9.72762 -1.561903 1.245639 1.851750
5.86575 10.25395 7.32471 1.100453 1.119650 -2.283231
8.88026 5.69976 6.51818 -0.486547 -0.574611 -0.697137
9.09765 9.72502 1.91113 -0.926853 -2.590970 2.770987
7.12055 7.35256 5.49653 0.000997 -0.762965 0.118044
9.12160 7.09583 1.26603 -0.579178 1.930607 1.158225
6.46812 9.82674 4.67648 -0.133936 -0.294928 -0.914173
7.10763 8.04760 2.81253 0.137947 0.147809 0.967745
6.06668 5.41274 0.53484 2.400971 -0.127642 -2.279422
8.58564 10.47300 13.01372 1.026338 1.340127 1.080961
9.22139 10.07169 8.83827 0.571937 1.224065 -0.452731
7.58237 7.51051 12.08393 -0.746578 -0.541455 0.718429
9.53430 7.56389 8.08210 0.384499 2.797408 0.637128
6.70803 9.75996 11.61533 -1.045219 1.104007 -1.158733
7.50442 8.09817 9.58700 0.479328 1.005417 -0.205904
6.31862 5.39459 7.25640 -2.249054 1.166676 -0.201290
8.88225 0.82364 6.79125 -1.317414 -0.000754 -0.253923
4.83626 2.74976 4.48082 -0.777218 -0.834975 -1.710700
5.02579 3.29557 11.00059 1.789188 0.137990 -0.168924
4.65700 7.68488 4.26677 -0.254749 -0.845226 -1.011006
4.94515 7.81082 10.81322 0.307454 -1.677004 -0.448456
10.07804 2.83483 4.39836 -1.846344 -0.989640 1.564576
10.41432 3.23764 11.03456 -2.050397 -2.690863 -1.517728
9.67750 8.13388 3.98527 -1.462337 -1.100016 1.881976
10.09785 8.17424 10.85987 -0.106974 0.984251 -0.535514
0.19498 1.32211 4.47314 -1.235017 1.236620 -0.400226
4.47656 3.12004 5.44823 -0.772573 -0.142962 -0.277757
9.95129 2.14581 11.03122 1.406946 1.577571 0.631114
4.51145 3.96040 11.74310 0.750059 -0.467802 -0.225178
9.33275 7.28613 4.66509 0.805248 -0.002679 -1.081750
4.08718 8.11803 5.13388 0.391143 -0.707864 -0.658477
10.07982 7.16734 11.20105 -0.717968 -1.552477 -0.211139
4.40707 8.37366 11.53897 -0.561950 0.269538 1.251082
4.79549 1.62372 4.41985 0.231262 0.601289 0.660419
9.48204 3.11393 5.44866 1.204515 -0.722482 -2.641679
4.74366 2.25877 11.16670 0.207933 -0.473502 0.660658
9.95483 3.78407 11.82219 -1.036925 0.433717 1.041901
4.76021 6.54874 4.19269 -0.345655 0.922013 0.756401
9.13123 8.83412 4.65967 0.507690 0.709498 -0.362363
4.99575 6.71224 11.06194 -0.626474 0.739632 -0.268836
9.71957 8.69900 11.73633 -0.545408 0.442850 0.225049
-----------------------------------------------------------------------------------
total drift: 0.008806 -0.001439 -0.001932
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -809.4891644436 eV
energy without entropy= -809.5838807737 energy(sigma->0) = -809.52073655
d Force =-0.8272109E+00[-0.179E+02, 0.162E+02] d Energy =-0.6215458E+00-0.206E+00
d Force = 0.1274444E+03[ 0.963E+02, 0.159E+03] d Ewald = 0.1230386E+03 0.441E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 765900 0
maximum distance moved by ions : 0.81E-02
--------------------------------------- Ionic step 1110 -------------------------------------------
RANDOM_SEED = 599167370 766590 0
--------------------------------------- Ionic step 1111 -------------------------------------------
RANDOM_SEED = 599167370 767280 0
--------------------------------------- Ionic step 1112 -------------------------------------------
RANDOM_SEED = 599167370 767970 0
--------------------------------------- Ionic step 1113 -------------------------------------------
RANDOM_SEED = 599167370 768660 0
--------------------------------------- Ionic step 1114 -------------------------------------------
RANDOM_SEED = 599167370 769350 0
--------------------------------------- Ionic step 1115 -------------------------------------------
RANDOM_SEED = 599167370 770040 0
--------------------------------------- Ionic step 1116 -------------------------------------------
RANDOM_SEED = 599167370 770730 0
--------------------------------------- Ionic step 1117 -------------------------------------------
RANDOM_SEED = 599167370 771420 0
--------------------------------------- Ionic step 1118 -------------------------------------------
RANDOM_SEED = 599167370 772110 0
--------------------------------------- Ionic step 1119 -------------------------------------------
--------------------------------------------
Iteration 1119( 1) number of electron 511.9999970 magnetization
--------------------------------------------
Iteration 1119( 2) number of electron 511.9999970 magnetization
--------------------------------------------
Iteration 1119( 3) number of electron 511.9999970 magnetization
--------------------------------------------
Iteration 1119( 4) number of electron 511.9999950 magnetization
--------------------------------------------
Iteration 1119( 5) number of electron 511.9999949 magnetization
--------------------------------------------
Iteration 1119( 6) number of electron 511.9999949 magnetization
--------------------------------------------
Iteration 1119( 7) number of electron 511.9999948 magnetization
--------------------------------------------
Iteration 1119( 8) number of electron 511.9999948 magnetization
--------------------------------------------
Iteration 1119( 9) number of electron 511.9999948 magnetization
--------------------------------------------
Iteration 1119( 10) number of electron 511.9999949 magnetization
--------------------------------------------
Iteration 1119( 11) number of electron 511.9999948 magnetization
--------------------------------------------
Iteration 1119( 12) number of electron 511.9999948 magnetization
--------------------------------------------
Iteration 1119( 13) number of electron 511.9999949 magnetization
--------------------------------------------
Iteration 1119( 14) number of electron 511.9999949 magnetization
--------------------------------------------
Iteration 1119( 15) number of electron 511.9999949 magnetization
--------------------------------------------
Iteration 1119( 16) number of electron 511.9999949 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -12.2433684 -15.9094264 -33.0641638 -9.1517358 6.9703880 1.2664120
in kB -14.4266790 -18.7464904 -38.9603630 -10.7837280 8.2133893 1.4922461
external PRESSURE = -24.0445108 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.39 kB
total pressure = -17.65 kB
Total+kin. -7.918 -12.187 -32.852 -10.487 8.053 2.050
energy-cutoff : 400.00
volume of cell : 1359.71
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62072 0.57161 1.36603 -1.845062 2.056564 1.841982
2.38221 0.68501 6.14142 -3.012097 1.248179 -0.211206
3.90099 3.13622 2.86576 -0.680037 -0.723015 -0.952997
1.48198 3.13058 4.49240 -0.343676 -0.981322 -0.387409
4.76437 0.89178 8.10041 -2.448983 -0.595990 -0.573621
2.54211 0.94577 13.18238 -0.056129 -1.258167 -3.149434
4.19793 3.51182 9.38259 0.160256 -0.973130 1.854517
1.86916 3.19691 11.26285 1.002977 -0.598422 -1.881949
4.53161 5.48197 0.94499 2.279044 0.223122 1.351736
2.00868 5.85595 5.97134 0.701071 -0.448986 1.594784
3.80336 7.88675 2.66525 -0.960049 1.265203 -0.771820
1.15474 8.05715 4.07615 0.767650 0.027359 0.932932
4.74414 5.94132 7.62996 -1.233192 -0.510998 -0.354600
2.17970 5.74636 13.00539 0.424609 0.533267 -1.086721
4.04773 8.26583 9.26962 -1.597859 -1.942020 2.557350
1.61515 8.06276 10.97480 0.081912 -0.309940 1.103984
9.67867 0.80148 1.02983 -1.786437 1.498438 1.421067
7.27423 1.00010 6.53237 -0.842298 -0.745761 -3.494465
8.95290 3.17392 2.85152 0.969868 -1.643885 -1.531812
6.62399 3.20555 4.55055 -1.872701 -0.782885 -1.038127
9.99311 1.13050 7.89028 3.035697 -0.124248 2.439987
7.50387 1.17482 13.21513 -1.908750 0.176209 -2.989232
9.45154 3.65411 9.54592 -0.446164 -3.431351 -1.147644
6.92898 3.50432 11.18257 0.731856 0.800515 -1.561220
9.53882 5.59335 1.08298 -1.080356 0.019113 0.160226
7.32559 5.75200 6.05990 -0.344349 0.293482 0.259887
8.66051 8.20262 2.38887 -0.262872 0.073194 1.724313
6.33747 8.20031 4.36699 0.307070 -0.699614 -1.656436
9.88433 6.01391 7.75762 0.171484 0.714230 -0.567807
7.54844 6.03546 12.87625 0.179568 1.131710 -1.713494
9.16113 8.43941 9.31257 0.209479 2.330221 -0.203960
6.70332 8.36256 11.03093 -0.025331 -2.824484 -1.293087
4.36947 4.55883 2.29539 0.131944 2.072035 -0.520417
2.27360 2.26019 5.68632 -0.964498 0.648891 -0.364407
4.21600 2.18659 1.61774 0.972950 -2.912725 -1.777621
1.68262 4.75005 4.81285 -0.308793 0.046037 -0.028831
2.28785 2.94699 3.04817 -0.804028 0.364681 0.931614
0.93318 0.38195 0.62992 2.727539 -0.380934 -1.565957
3.44918 5.06031 -0.15739 -0.689088 -0.701825 -0.532457
4.53293 4.97475 8.91112 -0.433614 2.065654 -0.462714
2.76171 2.35394 12.40199 -1.213939 0.733084 -0.399680
4.51821 2.46465 8.17025 0.158297 0.689019 0.506625
1.82212 4.70920 11.75471 0.228572 2.483267 2.370989
2.63301 3.37417 9.76023 -1.010357 -0.883760 1.245084
0.77508 9.98908 6.79906 -1.756207 0.875019 -0.196920
3.59528 5.66075 6.46604 0.106946 0.437112 0.152497
4.02769 9.56126 2.34351 -0.214764 -2.032385 0.087608
1.68060 7.43544 5.58093 -0.133872 -2.056926 -0.801164
4.31405 7.06608 1.31590 -0.290859 0.030523 0.637824
1.72098 9.58143 4.32132 -0.820768 0.072787 -0.553377
2.14220 7.61691 2.84683 0.493610 -0.537464 -0.456238
0.87536 5.12602 0.78144 0.379772 -0.383684 -0.489301
3.11107 9.69974 -0.18433 0.812527 -0.225743 0.874053
3.85322 9.85656 9.07395 0.991229 1.243963 -2.126872
2.02871 7.26247 12.43363 -0.103816 0.248728 -1.449897
4.80051 7.53279 8.01010 -0.988732 0.274989 0.176055
2.01144 9.62256 11.37700 -1.098319 0.171308 0.892068
2.40766 7.65429 9.56523 1.677664 0.762173 0.353268
1.17880 5.33529 7.32821 -0.169574 0.761842 -0.995235
3.75674 0.44968 6.80935 4.096847 -0.739493 2.388955
9.24484 4.67400 2.44970 0.087853 3.315915 -1.709847
6.96972 2.47991 5.98394 0.636945 0.538931 -0.043103
9.30732 2.35303 1.42307 -0.185115 -0.243519 0.180837
6.86496 4.79207 4.82819 0.626768 0.008219 -0.178001
7.42385 2.78887 3.14811 -1.158349 0.142334 1.243407
6.11314 0.45843 0.87704 2.239183 -0.087466 -0.897584
9.08504 5.65626 13.25001 0.887554 0.011549 1.427526
9.55366 5.16491 9.08363 -0.022086 1.418984 0.435337
7.35960 2.62649 12.46374 0.811182 -1.390061 1.545731
10.01414 2.72958 8.21834 -0.631738 0.611614 0.734787
7.15582 5.01506 11.72130 -0.117194 -0.201528 -1.100843
7.82433 3.27388 9.76334 0.546068 0.281850 1.191938
6.30228 0.64252 7.73585 0.049627 -0.943344 0.638672
8.91130 5.45244 6.52275 -1.298796 0.860775 -0.081216
9.09541 9.74324 1.95969 -1.015875 -1.546529 0.430956
7.02155 7.26388 5.51281 1.167050 0.132374 0.766904
8.93685 7.15911 1.19100 0.984203 -1.354956 -0.035269
6.50061 9.81205 4.60866 0.179974 0.454982 2.653347
7.10085 7.96220 2.89822 0.319470 0.377952 -0.197763
6.20860 5.37834 0.54428 -3.082438 -0.202826 1.404006
8.53494 10.46716 12.98315 2.079761 0.553683 1.479829
9.30592 10.07037 8.86781 -0.150445 -0.812206 -0.362953
7.47331 7.52082 12.16160 0.534429 -1.250234 1.695976
9.67239 7.65231 7.98752 -0.159443 -1.938376 -0.433270
6.73245 9.83561 11.53250 -0.981922 2.483460 0.418936
7.60314 8.11063 9.65242 -1.004428 0.334517 -0.003725
6.22693 5.51090 7.26130 2.054724 -0.190353 -1.191666
8.78675 0.82222 6.91866 0.239499 -0.848194 -0.874111
4.81450 2.70448 4.30224 2.308031 0.350144 2.264687
5.18591 3.20693 10.93914 -0.196405 0.786015 -0.389445
4.65310 7.46057 4.22014 0.239033 0.746526 0.117452
4.96116 7.72936 10.86690 -1.299476 -0.461099 -0.769908
9.94447 2.77156 4.30202 1.041609 -0.076994 2.973185
10.39993 3.10214 11.01651 -0.627929 -0.674637 2.293982
9.59325 8.09915 3.99741 1.588207 -1.346033 -0.854543
10.06528 8.12763 10.86734 0.735321 -0.224099 -1.233318
10.07149 1.63186 4.25155 -0.011954 1.237137 0.386614
4.43556 3.24579 5.17115 -0.479122 0.348249 0.303718
10.30428 1.95896 11.22210 -0.299986 1.707376 -0.593993
4.84446 3.68748 11.89285 -0.432642 -0.339598 -0.727462
9.30699 7.28618 4.68552 0.244844 -0.051699 -0.413086
4.12468 8.00604 5.04825 -0.054476 -0.915036 -0.333565
9.68316 7.14306 11.12958 0.591666 -0.591204 0.223264
4.42847 8.12196 11.75752 0.059777 0.191614 -0.239410
4.81812 1.67439 4.70095 -0.284289 -0.006884 -0.718110
9.33496 3.03850 5.31721 1.292859 -0.655836 -2.154312
5.22745 2.15807 11.10503 -0.634651 -1.529687 0.350599
9.85858 3.67747 11.87181 0.616228 -1.015508 -0.755785
4.77570 6.34956 4.32306 -0.329789 0.886167 0.214937
9.04398 8.92056 4.35085 -0.516908 1.807906 1.243090
4.64219 6.61407 10.86979 1.236884 1.329958 -0.038647
9.54447 8.74187 11.55464 -0.474728 1.034843 1.153420
-----------------------------------------------------------------------------------
total drift: 0.001429 -0.022071 0.013479
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.8655682845 eV
energy without entropy= -810.9316366322 energy(sigma->0) = -810.88759107
d Force = 0.1349413E+01[-0.151E+02, 0.178E+02] d Energy = 0.1376404E+01-0.270E-01
d Force =-0.2673119E+02[-0.603E+02, 0.686E+01] d Ewald =-0.3423591E+02 0.750E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 772800 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 1120 -------------------------------------------
RANDOM_SEED = 599167370 773490 0
--------------------------------------- Ionic step 1121 -------------------------------------------
RANDOM_SEED = 599167370 774180 0
--------------------------------------- Ionic step 1122 -------------------------------------------
RANDOM_SEED = 599167370 774870 0
--------------------------------------- Ionic step 1123 -------------------------------------------
RANDOM_SEED = 599167370 775560 0
--------------------------------------- Ionic step 1124 -------------------------------------------
RANDOM_SEED = 599167370 776250 0
--------------------------------------- Ionic step 1125 -------------------------------------------
RANDOM_SEED = 599167370 776940 0
--------------------------------------- Ionic step 1126 -------------------------------------------
RANDOM_SEED = 599167370 777630 0
--------------------------------------- Ionic step 1127 -------------------------------------------
RANDOM_SEED = 599167370 778320 0
--------------------------------------- Ionic step 1128 -------------------------------------------
RANDOM_SEED = 599167370 779010 0
--------------------------------------- Ionic step 1129 -------------------------------------------
--------------------------------------------
Iteration 1129( 1) number of electron 511.9999949 magnetization
--------------------------------------------
Iteration 1129( 2) number of electron 511.9999949 magnetization
--------------------------------------------
Iteration 1129( 3) number of electron 511.9999949 magnetization
--------------------------------------------
Iteration 1129( 4) number of electron 512.0000102 magnetization
--------------------------------------------
Iteration 1129( 5) number of electron 512.0000102 magnetization
--------------------------------------------
Iteration 1129( 6) number of electron 512.0000102 magnetization
--------------------------------------------
Iteration 1129( 7) number of electron 512.0000101 magnetization
--------------------------------------------
Iteration 1129( 8) number of electron 512.0000102 magnetization
--------------------------------------------
Iteration 1129( 9) number of electron 512.0000101 magnetization
--------------------------------------------
Iteration 1129( 10) number of electron 512.0000102 magnetization
--------------------------------------------
Iteration 1129( 11) number of electron 512.0000102 magnetization
--------------------------------------------
Iteration 1129( 12) number of electron 512.0000102 magnetization
--------------------------------------------
Iteration 1129( 13) number of electron 512.0000102 magnetization
--------------------------------------------
Iteration 1129( 14) number of electron 512.0000102 magnetization
--------------------------------------------
Iteration 1129( 15) number of electron 512.0000102 magnetization
--------------------------------------------
Iteration 1129( 16) number of electron 512.0000102 magnetization
--------------------------------------------
Iteration 1129( 17) number of electron 512.0000102 magnetization
--------------------------------------------
Iteration 1129( 18) number of electron 512.0000102 magnetization
--------------------------------------------
Iteration 1129( 19) number of electron 512.0000102 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -14.0857137 2.1224950 15.6228807 -0.7133351 20.4285062 -18.9465571
in kB -16.5805927 2.4984340 18.3900246 -0.8396819 24.0468284 -22.3023946
external PRESSURE = 1.4359553 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.15 kB
total pressure = 8.58 kB
Total+kin. -9.278 9.488 25.541 -1.371 23.910 -23.148
energy-cutoff : 400.00
volume of cell : 1361.10
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62819 0.52131 1.39624 2.868544 -1.938661 1.029706
2.31434 0.78138 6.15853 -0.420590 -2.257218 1.000333
3.83494 3.07061 2.74044 0.666523 0.308913 0.919973
1.52316 3.08051 4.47255 -0.151381 2.092128 -0.330636
4.64672 0.95477 8.12951 2.236250 -1.399542 -4.216138
2.52435 0.92484 13.11779 -0.093806 0.869072 0.473686
4.23543 3.53608 9.44338 -0.258293 0.529542 0.250017
1.84741 3.22165 11.21900 -1.406007 1.224909 2.523366
4.59089 5.45954 0.96136 -1.316087 -0.610477 1.799568
2.08874 5.75293 6.02695 -1.107139 1.382871 -0.739224
3.84631 7.80241 2.70584 -1.344549 1.114988 -0.273930
1.27508 8.01371 4.07964 -2.314063 1.482676 1.896171
4.69687 5.96937 7.67151 2.361639 -0.331464 -1.543959
2.29840 5.78448 12.97543 -2.062755 0.128318 0.433126
4.00553 8.21809 9.35330 -1.227190 0.545445 0.492325
1.55927 8.08527 10.92572 1.753465 0.329866 0.813460
9.62969 0.81828 1.11451 1.015757 -0.839368 2.270144
7.28688 0.82887 6.50541 2.552427 3.386167 -2.134163
8.99009 3.16968 2.74453 -0.352362 1.489376 3.227245
6.57352 3.17596 4.54888 1.097566 -0.858180 0.246606
10.04564 1.10150 8.03149 -2.040930 -0.051879 -2.355878
7.50084 1.10995 13.16127 0.911362 -0.282946 -2.366690
9.44051 3.59093 9.53591 0.646421 1.394027 1.606864
6.98477 3.44551 11.20012 -1.065291 0.095590 1.933667
9.60112 5.63415 1.05783 -0.734853 -0.122738 -0.315826
7.30842 5.75496 6.05440 1.105475 -0.703254 -1.457382
8.64045 8.09549 2.44742 0.765391 1.538477 1.215824
6.39249 8.10079 4.30818 -1.064858 0.636640 2.517160
9.86536 5.97036 7.73377 2.072346 2.980346 -1.317431
7.54636 5.97634 12.86722 -0.676343 -0.919074 -0.205303
9.22609 8.41014 9.25712 -1.188891 -0.943456 -1.081300
6.78998 8.30390 10.96452 0.077183 0.380839 0.184582
4.30794 4.54112 2.31186 0.026997 1.588267 -1.412340
2.27456 2.29325 5.69322 0.030884 1.502097 0.180424
4.23824 2.02187 1.57567 -0.262172 1.766524 0.459263
1.73330 4.74042 4.82527 -0.116706 -1.681905 -0.737013
2.22932 2.86086 3.00313 0.670323 0.147392 0.151322
0.91699 0.35409 0.60620 0.829779 -0.197039 -0.467963
3.45383 4.92293 -0.09627 1.098965 0.508328 -0.222595
4.65897 5.08348 9.00653 -1.866896 -1.529519 1.016528
2.57650 2.42840 12.44398 0.453468 -1.244198 0.368956
4.50147 2.54267 8.19783 -0.405170 0.122318 -0.474099
1.83847 4.72888 11.85299 0.043042 0.552539 -0.076763
2.59340 3.28947 9.84656 2.943701 0.270459 -2.558925
1.11573 0.36925 7.22918 2.585874 0.163808 -0.920496
3.64794 5.69431 6.43444 0.976508 -0.237097 1.087892
4.24734 9.33239 2.29787 -0.667652 1.532373 -0.839766
1.62444 7.29860 5.55245 0.902168 -1.002362 -0.675257
4.36195 7.00518 1.40809 -0.152471 -0.858927 -0.786339
1.54473 9.67265 4.34768 0.153703 -1.301121 -0.350283
2.16480 7.66916 2.82733 2.128215 -0.866256 -1.488038
0.95077 5.14296 0.79445 -0.097484 0.173982 -1.035783
3.11192 9.74227 -0.14565 -1.040252 -0.809155 -1.030461
3.89243 9.78746 8.89485 -0.257679 0.009252 2.150505
2.00356 7.24355 12.32577 0.445922 0.504095 -0.960812
4.68146 7.53028 8.09841 0.275819 -1.155103 -1.828881
1.96061 9.63677 11.43351 -0.761536 -1.440127 -1.511575
2.40557 7.71818 9.49352 0.163855 0.542418 1.945704
1.20815 5.38531 7.31509 -1.193856 -0.338825 0.694871
3.26247 10.08901 6.37506 0.292234 1.092629 0.737372
9.06026 4.77812 2.31867 0.428985 -0.509442 0.778482
7.13817 2.44982 5.93679 -0.107318 -1.239315 -0.225465
9.25309 2.37136 1.41980 0.751251 -1.527955 -1.912824
6.78814 4.72462 4.87374 1.255621 2.234687 0.389407
7.42074 2.82219 3.18560 1.150473 0.070086 -0.031503
6.23252 0.50127 0.87583 -2.046570 -0.627363 1.027213
9.06432 5.64289 13.30836 0.529939 -0.156326 -0.151704
9.56134 5.20931 9.05763 -0.618888 -2.466882 2.650918
7.42693 2.59797 12.53394 0.343850 0.415117 -0.377628
10.05431 2.67728 8.35445 -0.367963 0.709461 -0.002118
7.11346 4.97935 11.65350 0.220536 1.230666 0.452675
7.87835 3.30168 9.90446 0.871835 -0.713825 -1.808741
6.28518 0.65577 7.66122 -3.606458 -0.248713 3.005227
8.91547 5.50083 6.54645 -2.279570 -0.291528 -1.596632
8.86745 9.60382 1.95343 0.504992 2.253840 -1.141026
7.13093 7.26706 5.52279 0.520805 0.464717 -0.387026
8.93750 7.14418 1.18619 1.088169 -0.921784 0.130133
6.53567 9.70362 4.73059 -0.581200 -1.586901 -0.668981
7.09788 8.00843 2.91976 0.279687 -1.114146 -2.131562
6.10120 5.33384 0.52510 1.198916 -0.751867 -0.510125
8.57871 10.48342 13.07939 -1.393442 -0.165422 -1.873769
9.27171 9.95097 8.81303 0.196246 0.457613 2.250940
7.34219 7.44928 12.30869 0.079189 2.223767 -1.781096
9.71617 7.65803 7.88735 -0.184913 -2.010944 0.642363
6.67451 9.90108 11.37724 0.638451 -0.130490 0.732905
7.60994 8.06707 9.53509 0.244236 0.160779 1.188070
6.25562 5.54026 7.19717 -2.211706 0.359740 1.903631
8.86631 0.72027 6.94231 -0.521214 0.099323 0.181463
4.85631 2.85926 4.24105 -0.659605 -3.428369 -0.084640
5.25257 3.07287 10.87749 -2.425544 -0.966665 0.301204
4.66312 7.42208 4.25314 1.373671 -1.927397 -0.585419
5.05415 7.84698 10.76956 -0.375106 -0.418411 1.324433
10.16064 2.73881 4.29078 -1.951190 0.242577 -1.078269
10.41087 3.07836 11.09811 -0.437474 1.596946 -0.943991
9.66482 8.17028 3.97632 2.150093 -3.163259 0.930720
10.08673 8.09468 10.81010 0.763636 -0.813421 -0.204719
0.23590 1.29982 4.04355 -1.004973 0.728888 0.482005
4.39930 3.08532 5.17839 -0.803825 0.536131 0.807586
0.27761 1.72544 10.69190 -0.084215 -2.383328 -0.200544
4.43132 3.53429 11.51551 1.579630 -0.113369 0.725367
9.56065 7.25915 4.67421 -0.112879 0.734695 -1.060827
4.17944 7.71500 5.15817 -0.641590 0.345759 0.663288
10.14193 7.03389 11.17411 -0.824783 0.549071 -0.330883
4.59707 8.19070 11.71368 -0.023732 0.212542 -0.008641
4.85270 1.69591 4.30251 0.026321 1.077182 0.071893
9.38944 2.94086 5.09817 1.005304 -0.827150 -0.269580
5.06560 1.97175 11.07281 0.172524 0.770464 -0.298272
9.93122 3.10312 12.07353 -0.454874 0.134461 0.036682
4.77414 6.26370 4.25259 -0.055615 1.586470 0.156962
9.44678 8.93886 4.68216 -1.048187 1.208958 0.366467
5.21216 6.78175 10.97780 -0.718684 -0.580585 -0.562522
9.54786 8.73810 11.47935 -0.363462 0.231566 1.124013
-----------------------------------------------------------------------------------
total drift: -0.026072 0.017434 0.006949
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.0807548103 eV
energy without entropy= -811.1253680180 energy(sigma->0) = -811.09562588
d Force = 0.3369056E+00[-0.151E+02, 0.158E+02] d Energy = 0.2151865E+00 0.122E+00
d Force =-0.1886517E+03[-0.200E+03,-0.177E+03] d Ewald =-0.1982295E+03 0.958E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 779700 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 1130 -------------------------------------------
RANDOM_SEED = 599167370 780390 0
--------------------------------------- Ionic step 1131 -------------------------------------------
RANDOM_SEED = 599167370 781080 0
--------------------------------------- Ionic step 1132 -------------------------------------------
RANDOM_SEED = 599167370 781770 0
--------------------------------------- Ionic step 1133 -------------------------------------------
RANDOM_SEED = 599167370 782460 0
--------------------------------------- Ionic step 1134 -------------------------------------------
RANDOM_SEED = 599167370 783150 0
--------------------------------------- Ionic step 1135 -------------------------------------------
RANDOM_SEED = 599167370 783840 0
--------------------------------------- Ionic step 1136 -------------------------------------------
RANDOM_SEED = 599167370 784530 0
--------------------------------------- Ionic step 1137 -------------------------------------------
RANDOM_SEED = 599167370 785220 0
--------------------------------------- Ionic step 1138 -------------------------------------------
RANDOM_SEED = 599167370 785910 0
--------------------------------------- Ionic step 1139 -------------------------------------------
RANDOM_SEED = 599167370 786600 0
--------------------------------------- Ionic step 1140 -------------------------------------------
RANDOM_SEED = 599167370 787290 0
--------------------------------------- Ionic step 1141 -------------------------------------------
RANDOM_SEED = 599167370 787980 0
--------------------------------------- Ionic step 1142 -------------------------------------------
RANDOM_SEED = 599167370 788670 0
--------------------------------------- Ionic step 1143 -------------------------------------------
--------------------------------------------
Iteration 1143( 1) number of electron 512.0000102 magnetization
--------------------------------------------
Iteration 1143( 2) number of electron 512.0000102 magnetization
--------------------------------------------
Iteration 1143( 3) number of electron 512.0000102 magnetization
--------------------------------------------
Iteration 1143( 4) number of electron 511.9999814 magnetization
--------------------------------------------
Iteration 1143( 5) number of electron 511.9999813 magnetization
--------------------------------------------
Iteration 1143( 6) number of electron 511.9999813 magnetization
--------------------------------------------
Iteration 1143( 7) number of electron 511.9999812 magnetization
--------------------------------------------
Iteration 1143( 8) number of electron 511.9999813 magnetization
--------------------------------------------
Iteration 1143( 9) number of electron 511.9999812 magnetization
--------------------------------------------
Iteration 1143( 10) number of electron 511.9999812 magnetization
--------------------------------------------
Iteration 1143( 11) number of electron 511.9999812 magnetization
--------------------------------------------
Iteration 1143( 12) number of electron 511.9999812 magnetization
--------------------------------------------
Iteration 1143( 13) number of electron 511.9999812 magnetization
--------------------------------------------
Iteration 1143( 14) number of electron 511.9999812 magnetization
--------------------------------------------
Iteration 1143( 15) number of electron 511.9999812 magnetization
--------------------------------------------
Iteration 1143( 16) number of electron 511.9999812 magnetization
--------------------------------------------
Iteration 1143( 17) number of electron 511.9999812 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -28.5912097 -27.1527255 -7.0411023 -5.2547555 0.3742873 -16.9225962
in kB -33.5254250 -31.8386900 -8.2562421 -6.1616110 0.4388811 -19.8430650
external PRESSURE = -24.5401190 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.59 kB
total pressure = -17.95 kB
Total+kin. -27.403 -25.582 -0.852 -6.709 1.387 -19.656
energy-cutoff : 400.00
volume of cell : 1366.37
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72105 0.38907 1.35241 0.621937 1.596507 0.349724
2.32601 0.82426 6.11327 0.842191 -2.342751 -0.878273
3.96142 3.09960 2.76730 1.046855 -1.793491 0.026386
1.48590 3.09205 4.47807 2.793452 1.328248 -0.961333
4.70606 0.92436 8.01440 -0.945244 0.847663 0.751060
2.43281 0.91435 13.07772 1.666977 -1.407357 -0.343557
4.25141 3.51595 9.53010 -0.604948 -0.542198 -1.219751
1.83672 3.36999 11.25465 -1.624480 -4.547909 -0.790654
4.54843 5.39219 0.96481 0.674035 1.803014 -2.668361
2.05117 5.67761 5.98593 2.703092 2.975549 0.682633
3.89388 7.84474 2.66581 -1.185331 -2.041115 1.765691
1.30274 8.07089 4.08184 -0.268937 -1.313319 0.730728
4.70832 5.88417 7.79656 0.183160 1.190971 -0.923264
2.16676 5.86604 12.97908 1.208129 0.177490 -0.919888
3.96285 8.29306 9.46785 0.330103 0.073015 -1.654294
1.45780 8.05588 11.02148 1.699659 1.269997 -1.300148
9.65653 0.70514 1.14202 -0.853973 2.179644 1.487079
7.31560 0.86710 6.55510 2.082646 -1.537609 -2.371623
9.04232 3.10014 2.82264 -1.503968 1.835663 0.624523
6.68318 3.18627 4.66945 -0.711210 -0.496127 -1.862519
10.05458 1.20925 8.03454 -0.103142 -2.047402 -1.211003
7.59550 1.13116 13.04121 0.439114 -0.466299 -0.146077
9.41173 3.53949 9.68413 -1.394674 3.512145 -0.043948
6.92265 3.47514 11.28775 -2.387105 1.290593 -0.636420
9.59368 5.51539 1.19412 0.687364 2.097088 -1.558413
7.29402 5.85551 6.04083 1.567563 0.726725 0.571257
8.72965 8.17837 2.58827 -1.094118 -0.940268 -1.119655
6.36830 8.02427 4.34262 1.863748 2.355442 0.704177
9.87736 5.99560 7.81063 -2.000963 -0.793156 -0.104575
7.67582 5.92780 12.96792 -3.587276 0.409233 -2.493278
9.22542 8.49073 9.30308 -0.868148 -1.975501 -0.457003
6.88443 8.26990 10.96912 -2.076366 0.519959 1.203463
4.19687 4.66456 2.29864 -0.301136 -2.308826 1.604996
2.29880 2.36095 5.69553 -0.259508 0.493598 0.188621
4.29720 1.97164 1.50449 0.383624 1.989271 2.108475
1.77343 4.70936 4.77565 -0.863496 -1.624304 -1.035898
2.37625 2.91940 3.10079 -0.529060 -0.325076 -0.206779
0.87657 0.18181 0.57488 1.068066 0.287614 0.199809
3.76167 5.59786 13.30902 0.492553 0.011296 0.846616
4.37436 5.12304 9.17520 0.294992 -1.384952 0.260766
2.57771 2.31401 12.31312 -0.314661 1.439626 0.768782
4.57784 2.59335 8.16167 -0.140832 -0.599192 0.713876
1.61838 4.80875 11.82043 0.712009 2.331499 1.048638
2.65754 3.16236 9.87820 0.515505 0.950357 -0.517669
1.18539 0.51399 7.18911 -0.973871 -0.004880 0.596757
3.61650 5.56653 6.65952 -2.247927 -0.479720 -1.752027
4.21893 9.38121 2.39299 0.223600 1.681517 -1.749633
1.76310 7.23580 5.44917 0.312285 -0.525609 0.118069
4.37256 6.97117 1.38240 0.088747 0.156012 -0.347458
1.64730 9.65126 4.20128 0.068798 1.789476 2.520384
2.24482 7.55691 2.87639 1.348042 -0.114378 -1.200610
0.89808 5.09665 0.69291 -0.753311 -0.162661 1.095674
3.02272 9.74888 -0.07023 -1.168053 -1.022806 -1.481148
3.83471 9.91896 8.95636 0.514163 -1.131984 0.610874
2.06911 7.37682 12.35942 0.014975 -1.263804 0.776902
4.61262 7.46152 8.15574 -0.259393 0.912200 0.343000
1.77740 9.65462 11.32329 -0.377812 -0.088343 0.751343
2.42142 7.71044 9.64164 -0.667125 0.452446 1.637897
1.09114 5.40443 7.19522 -1.030948 -0.984537 1.554939
3.25959 10.09504 6.38483 -0.461911 0.753035 -0.786282
9.09781 4.75305 2.46038 0.259970 -1.897341 1.631055
7.33030 2.32430 5.89171 -0.046552 1.412889 -0.007419
9.17444 2.33474 1.40465 1.711915 -1.935018 -0.501990
6.97001 4.78454 4.90797 -0.304539 -1.044984 -1.272561
7.41251 2.88523 3.18899 1.431847 -0.185172 1.124850
6.30440 0.30127 0.78411 -1.560834 -0.053280 -0.254836
9.17882 5.50244 13.39202 -0.641776 0.469700 0.046286
9.50853 5.26922 9.26458 0.388386 -2.308981 -0.528656
7.53414 2.69751 12.50991 1.015968 -2.687639 2.492431
9.97722 2.77002 8.37868 -0.231117 0.019358 -0.484390
7.00392 5.03386 11.69784 1.376036 1.142540 0.941092
7.75509 3.27057 9.94071 2.232035 -0.442367 -1.724389
6.23309 0.61729 7.65528 -0.214354 -0.113433 1.485311
8.82112 5.56700 6.56029 0.844421 -0.145686 1.256589
8.71186 9.72741 2.06644 1.034265 0.100845 -0.149797
7.36059 7.40556 5.48196 -0.288811 -2.091159 0.827477
9.14933 7.08366 1.39495 0.057005 0.469080 0.080225
6.47117 9.59507 4.87406 -0.081920 0.250241 -0.396311
7.11916 7.88533 2.89989 0.488902 -0.166208 -0.025432
6.12957 5.17537 0.52302 -0.226482 0.155895 0.364385
8.65301 10.43805 13.08133 -2.017549 0.070144 -2.026302
9.37169 10.00740 8.88610 0.655184 1.964880 0.301104
7.47530 7.46386 12.28777 0.824299 -0.549617 0.619939
9.66354 7.56799 8.03484 0.135166 0.873392 0.015517
6.84453 9.91867 11.29483 0.034916 -0.249531 0.565411
7.62145 8.12165 9.57031 1.286920 0.046286 -0.930143
6.16016 5.54056 7.11798 -0.931711 0.286132 1.721659
8.89030 0.64274 7.03231 -0.850577 0.488260 -0.097266
4.89003 2.69142 4.40410 0.236027 0.343328 -1.222406
5.14238 3.04758 11.02961 0.295515 0.656077 -0.410604
4.71684 7.42362 4.37572 -1.197378 -3.579800 -2.034805
5.13176 7.73800 10.79541 0.138806 -0.663502 -0.717363
10.20622 2.74066 4.32143 -1.698923 -2.860843 -4.551392
10.36803 3.01582 11.13045 0.196737 1.781655 0.446611
9.81864 7.96598 3.98504 -0.719247 1.756383 2.903673
10.05047 7.95346 10.82159 0.865618 -0.290650 -0.606728
10.14937 1.58519 3.93652 0.877908 1.973564 1.520851
4.38821 3.30341 5.15743 -0.484586 -0.299499 0.325201
10.10779 1.97214 10.98275 0.703807 -0.825582 0.566247
4.39891 3.43829 11.73974 0.799880 0.064534 0.645951
9.77154 6.90230 4.23148 -0.030248 -0.279023 0.264707
4.18510 7.85373 5.19065 -0.673687 0.534330 0.784825
10.05674 6.85545 10.76675 -0.080075 -0.161536 -0.165309
4.79868 7.81290 11.79450 -0.965905 0.485160 1.493025
4.65759 1.58538 4.48271 0.501938 0.995376 0.408518
9.43324 2.83250 4.98894 -1.647189 0.151076 2.591906
4.94418 1.99303 10.97644 0.102424 -1.092845 0.298228
9.81111 3.40665 12.00887 0.113814 -0.319098 -0.135566
4.67527 6.21027 4.52790 0.134786 2.800108 -0.490792
9.23986 8.54516 4.93549 1.499799 -1.446918 -2.148493
5.11607 6.61899 10.65455 0.128937 0.741508 -0.122239
9.36400 8.17752 11.59680 -0.349265 0.492519 1.389081
-----------------------------------------------------------------------------------
total drift: 0.018967 0.006869 0.008563
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.4077373246 eV
energy without entropy= -810.5280959100 energy(sigma->0) = -810.44785685
d Force =-0.6271164E+00[-0.140E+02, 0.128E+02] d Energy =-0.6730175E+00 0.459E-01
d Force = 0.1080894E+03[ 0.131E+03, 0.850E+02] d Ewald = 0.8332243E+02 0.248E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 789360 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 1144 -------------------------------------------
RANDOM_SEED = 599167370 790050 0
--------------------------------------- Ionic step 1145 -------------------------------------------
RANDOM_SEED = 599167370 790740 0
--------------------------------------- Ionic step 1146 -------------------------------------------
RANDOM_SEED = 599167370 791430 0
--------------------------------------- Ionic step 1147 -------------------------------------------
RANDOM_SEED = 599167370 792120 0
--------------------------------------- Ionic step 1148 -------------------------------------------
RANDOM_SEED = 599167370 792810 0
--------------------------------------- Ionic step 1149 -------------------------------------------
RANDOM_SEED = 599167370 793500 0
--------------------------------------- Ionic step 1150 -------------------------------------------
RANDOM_SEED = 599167370 794190 0
--------------------------------------- Ionic step 1151 -------------------------------------------
RANDOM_SEED = 599167370 794880 0
--------------------------------------- Ionic step 1152 -------------------------------------------
RANDOM_SEED = 599167370 795570 0
--------------------------------------- Ionic step 1153 -------------------------------------------
RANDOM_SEED = 599167370 796260 0
--------------------------------------- Ionic step 1154 -------------------------------------------
--------------------------------------------
Iteration 1154( 1) number of electron 511.9999812 magnetization
--------------------------------------------
Iteration 1154( 2) number of electron 511.9999812 magnetization
--------------------------------------------
Iteration 1154( 3) number of electron 511.9999812 magnetization
--------------------------------------------
Iteration 1154( 4) number of electron 512.0000065 magnetization
--------------------------------------------
Iteration 1154( 5) number of electron 512.0000064 magnetization
--------------------------------------------
Iteration 1154( 6) number of electron 512.0000064 magnetization
--------------------------------------------
Iteration 1154( 7) number of electron 512.0000065 magnetization
--------------------------------------------
Iteration 1154( 8) number of electron 512.0000066 magnetization
--------------------------------------------
Iteration 1154( 9) number of electron 512.0000065 magnetization
--------------------------------------------
Iteration 1154( 10) number of electron 512.0000066 magnetization
--------------------------------------------
Iteration 1154( 11) number of electron 512.0000066 magnetization
--------------------------------------------
Iteration 1154( 12) number of electron 512.0000066 magnetization
--------------------------------------------
Iteration 1154( 13) number of electron 512.0000066 magnetization
--------------------------------------------
Iteration 1154( 14) number of electron 512.0000066 magnetization
--------------------------------------------
Iteration 1154( 15) number of electron 512.0000066 magnetization
--------------------------------------------
Iteration 1154( 16) number of electron 512.0000066 magnetization
--------------------------------------------
Iteration 1154( 17) number of electron 512.0000066 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -16.8509511 0.6822671 -27.7141833 -11.0089448 13.2978773 -8.4318527
in kB -19.7280294 0.7987552 -32.4460157 -12.8885773 15.5683150 -9.8714806
external PRESSURE = -17.1250966 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.28 kB
total pressure = -10.85 kB
Total+kin. -11.714 6.274 -27.097 -12.436 15.961 -8.779
energy-cutoff : 400.00
volume of cell : 1368.52
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71802 0.46856 1.29628 -0.894061 -0.710474 -0.417917
2.34563 0.75668 6.15193 -0.525673 0.128482 -1.548727
4.05872 2.97281 2.83577 -1.358246 3.356620 -0.080150
1.60221 3.10467 4.45136 -2.220723 -1.692433 -0.361580
4.59441 0.93657 8.10625 1.532200 -2.111400 -0.246025
2.49639 0.87082 13.12717 -1.138192 -0.046083 0.028997
4.23107 3.47951 9.49678 -1.250654 -0.933655 1.167229
1.77491 3.22746 11.29434 1.555559 1.592517 -0.661079
4.52115 5.34658 0.95369 0.327938 0.313821 1.444450
2.04379 5.72447 6.07025 0.642825 -1.106352 -0.187455
3.85198 7.74714 2.66991 0.526535 2.338422 -0.209622
1.33837 8.03415 4.13192 -0.791211 0.459624 1.017586
4.74161 5.90025 7.84623 -1.212590 -0.330355 -1.175865
2.23145 5.81667 12.99270 -0.466631 -0.364759 0.054280
4.02760 8.25526 9.46724 -0.972207 -0.448050 0.549150
1.60080 8.07900 11.02055 -1.755768 -1.450102 1.584032
9.58924 0.71763 1.11871 2.161737 -1.886591 0.024011
7.29287 0.80045 6.51977 -1.992046 -0.440799 -0.187762
8.92930 3.08904 2.84517 4.301534 -0.855696 -0.511548
6.71229 3.14394 4.62191 -1.257233 0.532734 1.877927
10.02442 1.12213 7.97555 -0.842669 -1.273334 0.355302
7.55722 1.05076 13.08603 -1.795881 1.087749 -1.737574
9.34689 3.59449 9.62919 1.461413 -2.697197 0.292058
6.92348 3.40871 11.29494 0.895082 -0.722454 -0.412840
9.66908 5.54763 1.26157 -0.746024 -4.299889 -1.277950
7.39044 5.81275 6.02033 -3.163885 -0.750414 1.627836
8.70462 8.12330 2.58138 0.326947 -0.483963 1.065421
6.44568 8.05220 4.36125 -0.563074 -0.291940 -1.339934
9.78369 5.94457 7.84386 0.568754 -1.252020 0.641524
7.57548 5.97294 12.94858 -0.697961 -2.334442 1.245554
9.18746 8.43785 9.38982 -0.485232 -1.906623 0.232184
6.77502 8.27491 11.13562 -0.685586 -0.830895 -0.823953
4.10567 4.60353 2.37166 1.165057 -0.993354 -1.128873
2.27924 2.31222 5.75821 -0.207773 0.934661 -0.664238
4.39709 2.02219 1.59603 0.791647 0.138358 -0.660612
1.66119 4.64691 4.82489 0.581446 2.553164 1.390402
2.42299 2.92781 3.06090 0.150131 -1.163132 0.316520
0.86643 0.15361 0.58027 0.610758 0.328395 -0.525713
3.79060 5.55406 13.35296 0.780269 -0.511018 0.213099
4.34870 5.07131 9.24966 1.072009 0.786021 -1.611686
2.65151 2.29818 12.34345 -0.875717 0.588401 0.968652
4.51740 2.52863 8.17818 -0.399767 1.197877 0.671087
1.72816 4.87241 11.77773 0.277420 -1.955483 -0.270258
2.66441 3.15171 9.91054 0.052768 0.336852 -0.226494
1.13470 0.40535 7.11060 -2.102196 0.021574 1.366119
3.57913 5.51202 6.69003 -0.495849 0.189345 0.069667
4.12324 9.44187 2.25781 -0.501598 -2.395122 1.055049
1.93373 7.23889 5.47073 -0.606907 -0.221419 0.697066
4.31361 6.91785 1.38318 0.260407 -0.160996 -0.983680
1.74899 9.66477 4.32123 -0.701804 -1.550222 -0.037473
2.28272 7.46530 2.98563 0.180656 -0.102402 -1.924711
0.92250 5.04929 0.71276 -0.104280 -0.086538 0.157617
3.09647 9.69117 -0.20157 0.400842 0.167010 0.277369
3.82023 9.80888 9.08009 0.573982 2.060720 -1.166852
2.11778 7.32811 12.48311 -0.365258 1.224631 -1.692033
4.57012 7.49354 8.18185 0.969415 -1.193872 -1.418282
1.72494 9.61344 11.45619 0.217244 0.551102 -0.388104
2.46552 7.74413 9.68640 -0.236641 -0.212187 0.547013
0.98044 5.31966 7.24807 0.889392 0.232376 -0.432068
3.23500 10.11955 6.42033 1.056281 -0.111390 1.121761
9.22290 4.65282 2.58970 0.462453 1.105561 -1.235735
7.23759 2.24236 5.86797 0.147470 2.034424 -0.296355
9.36901 2.23645 1.39852 -1.272937 3.213973 2.000266
7.02084 4.72225 4.93933 -0.073981 -1.132310 -1.488961
7.44808 2.78296 3.26279 -1.158475 -0.853195 -1.257364
5.71868 9.93886 0.25676 -0.329904 0.122627 0.296274
8.67465 4.94458 -0.00194 0.471583 0.963672 0.151058
9.50115 5.09569 9.21059 0.159905 2.085858 -0.406042
7.55540 2.61204 12.63587 -0.944858 0.479673 -1.029879
9.80504 2.69848 8.30064 0.398494 -0.600686 -0.175735
7.12064 4.97889 11.69317 0.239625 0.985271 0.359168
7.81064 3.18494 9.88774 -0.989496 -0.067008 1.198844
6.13944 0.61457 7.65800 0.438543 -0.183966 0.138315
8.74543 5.52478 6.71057 1.659567 -1.079454 0.186718
8.90081 9.70991 2.15381 -0.534906 -1.114056 -1.148081
7.42704 7.28282 5.42184 -0.671513 0.433941 0.147855
9.23475 6.98853 1.51668 -0.789114 4.131258 0.170687
6.48735 9.59978 4.80327 0.329156 -0.064869 -0.202379
7.07988 7.71458 2.81379 1.204323 1.250527 1.261755
6.11184 5.10886 0.58301 -0.535430 0.366388 -0.847740
8.55769 10.47690 13.01162 3.266026 -0.775813 2.151089
9.48056 9.94824 8.94801 0.345385 1.550995 -0.788493
7.53020 7.49728 12.45239 -0.774093 1.071706 -1.384838
9.59983 7.47975 8.08796 -0.446009 2.496946 1.149578
6.85547 9.86212 11.35044 -0.668008 0.873743 0.488183
7.53906 8.19801 9.64501 0.497184 -0.690452 0.815545
6.17203 5.51527 7.17541 0.247615 0.897615 0.185167
8.75007 0.55934 7.04457 2.706167 -0.087818 1.300181
4.94668 2.80720 4.40899 -0.025142 -3.323856 -2.035305
5.19533 2.91590 10.95897 1.902675 5.109883 -0.584001
4.71039 7.52931 4.25597 -0.459366 -3.664082 0.966357
4.95940 7.73638 10.94468 1.220741 -0.944760 1.459598
10.08409 2.66794 4.31174 3.144289 -2.967837 -2.335127
10.41279 3.05119 11.08877 -1.626153 -1.342882 0.456341
9.85333 7.83654 4.07165 -0.835407 0.291398 1.874533
10.04665 7.93289 10.99513 1.698145 0.371502 -1.390948
0.12169 1.10731 3.96854 -0.931860 3.277696 0.472631
4.25597 3.01524 5.17191 -0.677449 0.700570 1.452433
10.37674 1.88648 11.13241 -0.161664 1.693685 -0.088200
4.82922 3.44560 11.82958 -1.009579 0.142389 0.515877
9.91154 6.71279 4.19049 0.031960 0.678392 -0.204728
3.96284 7.91096 4.98125 0.793886 0.193906 0.094746
10.03076 6.85353 11.24600 -0.433675 0.349124 -0.245853
4.30416 7.90474 11.83925 0.749980 0.438853 -0.217866
4.78882 1.61958 4.27392 0.839337 1.565478 0.822674
9.61764 2.58686 5.24979 -0.960603 0.167346 1.497532
5.02068 1.95099 11.05784 -0.734184 -4.838341 0.678106
9.85822 3.44162 11.97817 0.035187 -0.409451 -0.134977
4.63362 6.29148 4.48232 0.299163 2.955773 -0.725211
9.30866 8.13054 5.09163 1.161488 -0.224616 -1.982177
5.05396 6.59858 11.01336 -0.357844 0.998876 -0.694280
9.50982 8.53516 11.71222 0.002424 0.115206 0.852630
-----------------------------------------------------------------------------------
total drift: -0.031971 -0.007793 -0.008227
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.8378164881 eV
energy without entropy= -810.9157085266 energy(sigma->0) = -810.86378050
d Force = 0.3741277E+00[-0.143E+02, 0.150E+02] d Energy = 0.4300792E+00-0.560E-01
d Force =-0.6421363E+02[-0.886E+02,-0.399E+02] d Ewald =-0.7630369E+02 0.121E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 796950 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 1155 -------------------------------------------
RANDOM_SEED = 599167370 797640 0
--------------------------------------- Ionic step 1156 -------------------------------------------
RANDOM_SEED = 599167370 798330 0
--------------------------------------- Ionic step 1157 -------------------------------------------
RANDOM_SEED = 599167370 799020 0
--------------------------------------- Ionic step 1158 -------------------------------------------
RANDOM_SEED = 599167370 799710 0
--------------------------------------- Ionic step 1159 -------------------------------------------
RANDOM_SEED = 599167370 800400 0
--------------------------------------- Ionic step 1160 -------------------------------------------
RANDOM_SEED = 599167370 801090 0
--------------------------------------- Ionic step 1161 -------------------------------------------
RANDOM_SEED = 599167370 801780 0
--------------------------------------- Ionic step 1162 -------------------------------------------
RANDOM_SEED = 599167370 802470 0
--------------------------------------- Ionic step 1163 -------------------------------------------
RANDOM_SEED = 599167370 803160 0
--------------------------------------- Ionic step 1164 -------------------------------------------
RANDOM_SEED = 599167370 803850 0
--------------------------------------- Ionic step 1165 -------------------------------------------
RANDOM_SEED = 599167370 804540 0
--------------------------------------- Ionic step 1166 -------------------------------------------
RANDOM_SEED = 599167370 805230 0
--------------------------------------- Ionic step 1167 -------------------------------------------
RANDOM_SEED = 599167370 805920 0
--------------------------------------- Ionic step 1168 -------------------------------------------
--------------------------------------------
Iteration 1168( 1) number of electron 512.0000066 magnetization
--------------------------------------------
Iteration 1168( 2) number of electron 512.0000066 magnetization
--------------------------------------------
Iteration 1168( 3) number of electron 512.0000066 magnetization
--------------------------------------------
Iteration 1168( 4) number of electron 512.0000232 magnetization
--------------------------------------------
Iteration 1168( 5) number of electron 512.0000232 magnetization
--------------------------------------------
Iteration 1168( 6) number of electron 512.0000233 magnetization
--------------------------------------------
Iteration 1168( 7) number of electron 512.0000232 magnetization
--------------------------------------------
Iteration 1168( 8) number of electron 512.0000231 magnetization
--------------------------------------------
Iteration 1168( 9) number of electron 512.0000231 magnetization
--------------------------------------------
Iteration 1168( 10) number of electron 512.0000231 magnetization
--------------------------------------------
Iteration 1168( 11) number of electron 512.0000231 magnetization
--------------------------------------------
Iteration 1168( 12) number of electron 512.0000231 magnetization
--------------------------------------------
Iteration 1168( 13) number of electron 512.0000231 magnetization
--------------------------------------------
Iteration 1168( 14) number of electron 512.0000231 magnetization
--------------------------------------------
Iteration 1168( 15) number of electron 512.0000231 magnetization
--------------------------------------------
Iteration 1168( 16) number of electron 512.0000231 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -6.5926598 -14.2233071 -27.6507567 -3.7183887 4.5679929 -16.9065485
in kB -7.6987171 -16.6095660 -32.2897525 -4.3422266 5.3343698 -19.7429774
external PRESSURE = -18.8660119 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.46 kB
total pressure = -12.41 kB
Total+kin. -0.920 -10.212 -26.089 -4.198 5.041 -19.981
energy-cutoff : 400.00
volume of cell : 1372.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71735 0.52163 1.27194 -1.660347 0.839994 -0.479681
2.28070 0.74446 6.10547 0.682358 -2.225760 3.281195
4.02509 3.06838 2.86842 2.128709 -1.250130 -0.773073
1.59441 3.05544 4.41336 -1.404514 -0.564556 1.163517
4.67242 0.85241 8.15604 -2.215538 1.223996 -2.250713
2.40229 0.76172 13.08548 1.821681 3.833763 -0.588261
4.13163 3.42364 9.58160 0.676508 1.459766 1.252349
1.74991 3.21491 11.35866 -0.703742 0.058847 0.045816
4.51332 5.33091 0.98772 0.365734 2.457139 -3.320538
2.01401 5.71663 6.17657 -0.286409 -3.717195 -0.357623
3.85417 7.82228 2.61029 0.502021 0.000051 0.448591
1.38194 7.88479 4.19996 -0.256429 2.492683 -1.166456
4.66359 5.84073 7.80930 0.369370 1.796045 -1.061859
2.21084 5.79042 13.04917 1.527018 -0.493653 -1.372677
4.00953 8.22879 9.44095 -1.178496 -0.882428 1.139525
1.56901 8.06707 11.06379 0.009565 1.427732 -0.964422
9.74607 0.61375 1.13352 0.091015 -1.463754 1.703913
7.15856 0.74768 6.40813 1.500234 -0.613564 0.198053
9.09386 3.07181 2.89509 0.062408 -2.474951 -1.436666
6.67979 3.12033 4.60128 1.000019 -2.071159 -1.496578
9.90229 0.97104 7.90117 1.281061 2.009042 1.316112
7.63497 1.08854 13.17515 -3.607340 -1.066481 -2.040778
9.36455 3.46261 9.59630 2.851358 0.516563 1.140460
6.92283 3.42399 11.27794 0.369112 1.034880 0.983465
9.61286 5.52483 1.24341 1.996155 -0.696982 -0.086709
7.29322 5.67964 6.09239 -0.197909 1.008228 1.300917
8.69888 7.97391 2.65089 5.054414 0.759310 -2.054432
6.40014 7.96204 4.34196 -0.133749 -0.261826 -0.467809
9.79177 5.95069 7.92301 -0.895277 -2.370043 0.783141
7.50025 5.96501 12.99143 -0.602298 -0.539413 -1.027373
9.11595 8.45632 9.48831 1.548137 -1.200956 -0.959021
6.74189 8.24975 11.16382 -0.154328 0.536639 -0.200694
4.34118 4.57935 2.31173 -0.807312 -1.759779 3.708749
2.35707 2.24122 5.67410 -0.811039 2.461927 -0.960091
4.64097 2.11299 1.64632 -0.746636 0.073974 0.442397
1.69373 4.61855 4.87170 0.314840 1.431554 1.153379
2.44200 2.82169 3.05065 -0.369294 0.109844 -0.302928
0.95872 0.14404 0.59436 -0.668669 -0.808756 0.485213
3.83955 5.40757 13.39224 -1.698081 0.764747 0.415537
4.47648 5.00024 9.12351 -0.703094 -1.606858 1.221338
2.49769 2.30992 12.44811 -0.194472 -0.544153 1.342709
4.33198 2.49842 8.30315 1.326014 -2.322711 -1.248063
1.82974 4.78817 11.79018 -0.411607 1.196526 1.261049
2.62887 3.20826 10.02501 -0.654956 -0.010098 -1.387939
1.02200 0.32918 7.11535 0.403972 0.649858 -1.165164
3.56657 5.61184 6.62874 -0.105431 -0.863494 -0.029438
4.18822 9.41195 2.23932 -0.893813 -1.511494 1.274318
1.77751 7.16973 5.64176 -0.385385 1.999845 -1.517641
4.25245 6.97941 1.27236 0.851291 -1.581185 -0.388004
1.70130 9.60026 4.40117 -0.440767 -3.502033 -1.714264
2.27675 7.43108 2.84272 -1.056834 0.656699 1.542642
0.90061 4.94893 0.73621 -0.213499 0.590089 -0.897864
3.47626 0.14489 0.23072 2.010688 -0.756099 1.096905
3.84860 9.82587 9.10752 0.757125 -0.045051 0.611500
2.26242 7.33553 12.34467 -0.622825 -1.638705 1.506346
4.57838 7.45240 8.12391 -0.248440 0.140233 0.516124
1.74988 9.71012 11.34105 -0.151845 -2.169333 -0.593613
2.38592 7.81063 9.67787 1.255368 -0.421925 -0.149220
1.00759 5.29240 7.39858 0.509863 0.481475 -0.952955
3.21729 10.04741 6.49780 -0.065835 0.848891 0.537832
9.38356 4.62816 2.58306 -0.287866 0.516004 -0.164695
7.23554 2.27109 5.93245 -0.167271 1.437351 -1.001968
9.48252 2.11369 1.50030 -0.720334 3.454906 1.837586
6.91259 4.68746 4.88254 -0.028296 0.197868 -0.120215
7.49656 2.75321 3.14338 -0.062124 0.644106 1.635299
6.16435 0.19756 0.71326 1.752681 -0.009002 -1.057753
8.61259 5.16432 0.06031 -0.526229 -1.037317 -0.952540
9.56010 5.10193 9.35856 -0.412480 -0.220019 -1.179813
7.43395 2.58699 12.64191 -0.001770 1.057570 -0.665424
9.94479 2.66816 8.26452 -0.897384 -1.916058 -0.379698
7.15618 5.05067 11.65726 0.548323 -0.648924 0.108983
7.85676 3.08124 9.99049 -1.146228 -0.303833 -0.420367
6.17790 0.55408 7.67601 0.031366 -0.098022 -0.245902
8.72622 5.33445 6.74811 1.205483 0.580693 0.693853
8.95569 9.44078 2.04028 -0.243192 1.263186 -0.169858
7.30149 7.19620 5.47730 0.014447 -0.095283 -0.274324
9.47988 7.08678 1.44939 -1.207685 0.795662 0.921343
6.51288 9.55201 4.65312 -0.076761 0.949838 1.225115
7.15404 7.76868 2.81793 -2.420584 -0.840775 1.911477
6.00812 4.92364 0.44446 0.200441 1.424003 0.161413
8.61872 10.44899 13.16623 1.564966 -0.538368 -0.033226
9.48940 9.92519 8.91615 -0.818150 0.238280 0.964178
7.54088 7.51771 12.43209 -0.872824 -0.526047 0.161787
9.60358 7.50336 8.17712 -0.441659 0.889794 0.526537
6.74355 9.84809 11.46500 0.712788 1.044931 0.901856
7.57515 8.01742 9.74232 -0.595529 0.305560 0.543642
6.17325 5.66971 7.27890 0.477836 -0.819843 -0.747829
8.14820 10.20534 6.70245 -0.276857 -0.202725 -0.963751
4.97116 2.57210 4.43257 -0.611995 1.186209 -0.880955
5.14790 3.07231 11.06023 2.075022 -2.419604 -0.414874
4.67189 7.36322 4.29974 1.054303 -0.984148 -2.107674
4.96624 7.78994 11.01771 0.270561 1.043863 -0.202786
10.14359 2.57199 4.30161 1.321933 -0.354368 2.677309
10.38786 2.88391 11.15684 -1.560158 2.525876 0.179923
9.92108 7.81520 4.04884 -1.370942 1.142374 0.310109
10.12037 8.05264 10.98259 0.192621 -1.030166 0.813363
10.27135 1.48169 4.54452 0.243600 0.157520 -1.463335
4.60173 3.16251 5.28220 -0.687240 -0.477006 0.336247
10.38797 1.83669 10.96996 0.043196 -1.324623 0.334567
4.88351 3.49660 11.98851 -1.332774 0.951361 1.256931
9.94918 6.78432 4.26581 -0.259202 -2.020410 0.470259
4.00153 7.70416 5.04828 -0.330891 0.823031 1.069670
10.16153 6.94780 11.14455 -0.646283 0.062689 -0.445102
4.50461 8.27800 11.92603 0.212077 -0.633790 -0.707597
4.88763 1.47345 4.55672 -0.109098 0.473828 0.109767
9.65317 2.64090 5.32540 -0.054010 1.227261 -0.803324
5.22589 1.95634 11.35407 -0.643173 1.072017 -0.788001
9.78559 3.18178 12.10497 0.632451 -0.728738 -1.342272
4.77537 6.25524 4.49714 -0.389859 0.734438 -0.682334
9.21432 8.20836 4.80723 0.929469 0.124985 0.754052
5.06532 6.71720 11.13177 -0.804777 -0.730536 0.047193
9.67350 8.39402 11.93046 -0.196765 0.208679 -0.168246
-----------------------------------------------------------------------------------
total drift: 0.003003 0.000093 0.029136
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.5623403920 eV
energy without entropy= -811.5754301363 energy(sigma->0) = -811.56670364
d Force = 0.6362138E+00[-0.138E+02, 0.151E+02] d Energy = 0.7245239E+00-0.883E-01
d Force = 0.2582380E+02[ 0.464E+02, 0.526E+01] d Ewald = 0.9083433E+01 0.167E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 806610 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 1169 -------------------------------------------
RANDOM_SEED = 599167370 807300 0
--------------------------------------- Ionic step 1170 -------------------------------------------
RANDOM_SEED = 599167370 807990 0
--------------------------------------- Ionic step 1171 -------------------------------------------
RANDOM_SEED = 599167370 808680 0
--------------------------------------- Ionic step 1172 -------------------------------------------
RANDOM_SEED = 599167370 809370 0
--------------------------------------- Ionic step 1173 -------------------------------------------
RANDOM_SEED = 599167370 810060 0
--------------------------------------- Ionic step 1174 -------------------------------------------
RANDOM_SEED = 599167370 810750 0
--------------------------------------- Ionic step 1175 -------------------------------------------
RANDOM_SEED = 599167370 811440 0
--------------------------------------- Ionic step 1176 -------------------------------------------
RANDOM_SEED = 599167370 812130 0
--------------------------------------- Ionic step 1177 -------------------------------------------
RANDOM_SEED = 599167370 812820 0
--------------------------------------- Ionic step 1178 -------------------------------------------
RANDOM_SEED = 599167370 813510 0
--------------------------------------- Ionic step 1179 -------------------------------------------
RANDOM_SEED = 599167370 814200 0
--------------------------------------- Ionic step 1180 -------------------------------------------
RANDOM_SEED = 599167370 814890 0
--------------------------------------- Ionic step 1181 -------------------------------------------
RANDOM_SEED = 599167370 815580 0
--------------------------------------- Ionic step 1182 -------------------------------------------
--------------------------------------------
Iteration 1182( 1) number of electron 512.0000231 magnetization
--------------------------------------------
Iteration 1182( 2) number of electron 512.0000231 magnetization
--------------------------------------------
Iteration 1182( 3) number of electron 512.0000231 magnetization
--------------------------------------------
Iteration 1182( 4) number of electron 511.9999895 magnetization
--------------------------------------------
Iteration 1182( 5) number of electron 511.9999897 magnetization
--------------------------------------------
Iteration 1182( 6) number of electron 511.9999899 magnetization
--------------------------------------------
Iteration 1182( 7) number of electron 511.9999899 magnetization
--------------------------------------------
Iteration 1182( 8) number of electron 511.9999899 magnetization
--------------------------------------------
Iteration 1182( 9) number of electron 511.9999899 magnetization
--------------------------------------------
Iteration 1182( 10) number of electron 511.9999899 magnetization
--------------------------------------------
Iteration 1182( 11) number of electron 511.9999899 magnetization
--------------------------------------------
Iteration 1182( 12) number of electron 511.9999899 magnetization
--------------------------------------------
Iteration 1182( 13) number of electron 511.9999899 magnetization
--------------------------------------------
Iteration 1182( 14) number of electron 511.9999899 magnetization
--------------------------------------------
Iteration 1182( 15) number of electron 511.9999899 magnetization
--------------------------------------------
Iteration 1182( 16) number of electron 511.9999899 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -6.1353441 -2.0583813 -13.4911823 -2.4622392 3.5733200 -7.0340299
in kB -7.1391126 -2.3951413 -15.6983973 -2.8650721 4.1579304 -8.1848272
external PRESSURE = -8.4108837 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.21 kB
total pressure = -2.21 kB
Total+kin. -0.864 3.839 -9.592 -3.186 4.815 -8.186
energy-cutoff : 400.00
volume of cell : 1376.91
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67546 0.57939 1.28447 -0.621937 1.295988 -0.388098
2.30489 0.63354 6.01208 -0.086494 2.369350 4.539491
4.03890 3.03136 2.94230 0.909983 0.643484 -0.216976
1.47843 3.10481 4.47687 1.774550 -1.463690 0.558170
4.73286 0.85315 8.10033 -3.821272 0.107262 0.201422
2.46278 0.89214 13.15428 -1.529494 -1.142073 -1.116424
4.12610 3.42754 9.55099 -1.198485 -1.111658 2.707299
1.79874 3.19547 11.41434 -1.129205 1.582078 -2.660621
4.52621 5.35520 0.97500 1.157000 1.645428 0.213813
1.93897 5.61758 6.23466 1.124728 0.780234 -0.759007
3.90581 7.80768 2.58019 0.305938 1.954904 1.728647
1.39345 7.85961 4.12930 -0.563726 0.624696 1.448525
4.62605 5.91320 7.80732 -0.906810 -2.158381 0.330133
2.28151 5.68744 13.07403 2.045340 1.456888 -1.580337
3.93551 8.26931 9.47999 -0.154717 -1.201728 0.255766
1.60764 8.01460 11.08257 0.359451 1.350225 2.157644
9.74735 0.54542 1.17717 -0.157646 -0.399906 -1.902582
7.23984 0.77402 6.36630 0.372374 -2.732259 0.742896
9.18842 3.00086 2.90160 -1.892598 -1.258360 0.394324
6.58514 3.04276 4.57164 3.155098 1.498412 0.807788
9.91459 1.07910 7.90403 1.961738 -0.756042 1.275324
7.58760 1.13810 13.06052 -0.139508 -1.172071 0.849433
9.45732 3.44160 9.69317 1.834128 0.608865 -1.423808
7.03316 3.45612 11.18586 -2.383770 0.369394 0.467813
9.72253 5.40371 1.18319 0.015182 1.414060 -0.885761
7.24285 5.70080 6.18510 0.603980 -0.597500 -1.649480
8.86203 7.91915 2.67220 1.041495 -0.208560 -1.604663
6.41174 7.87226 4.30348 0.075176 1.332778 0.840547
9.78354 5.88106 8.00952 -0.746583 0.470673 -0.579262
7.51155 5.89903 12.94196 1.960169 0.810618 1.096945
9.22307 8.43503 9.47526 1.389638 0.696396 -2.349161
6.73338 8.24421 11.11733 -0.339552 -2.522462 -0.548329
4.45083 4.52361 2.31201 -0.659109 -0.761999 2.306281
2.23896 2.24281 5.67933 0.177247 -0.435233 -0.123340
4.59725 2.12833 1.71599 -0.537929 0.093696 0.403273
1.70090 4.62142 4.95555 -0.524745 0.740472 0.062288
2.45159 2.77293 3.15882 -1.208286 0.709401 -0.125249
0.47780 9.77819 0.25472 0.150694 0.031966 -0.539102
3.49654 4.85291 -0.09758 -2.406642 -0.288662 -1.254004
4.47259 4.86068 9.08805 0.532066 4.181462 -1.413573
2.43154 2.41159 12.62631 0.483026 -0.296166 0.917038
4.46877 2.43020 8.38889 0.374100 -1.687171 -1.913982
1.94706 4.77326 11.83699 -0.838486 -1.117396 -0.620163
2.52963 3.33922 9.94792 0.440315 -1.168874 -0.037577
0.98823 0.52825 7.04020 0.430011 -0.866374 -0.781309
3.51527 5.40870 6.68829 -0.187626 0.651242 0.123885
4.17117 9.41590 2.20774 -0.511476 -2.231456 1.937187
1.70302 7.11375 5.58169 0.702217 -0.157313 0.033665
4.28844 6.98176 1.31983 1.170521 -2.604969 -2.520297
1.74963 9.50652 4.36559 -0.670764 -2.399081 -1.913552
2.38426 7.46854 2.93404 -2.114556 -0.397733 -0.609934
0.90537 4.98018 0.56969 -1.250028 -0.856359 2.258405
3.50192 0.24307 0.24477 1.147622 -0.983702 0.360606
4.01089 9.88102 9.24211 -0.142684 -0.173715 -1.405369
2.16166 7.18987 12.45741 -0.204256 1.459196 -1.069595
4.52846 7.46761 8.17512 -0.343428 0.386307 -0.353982
1.84744 9.70851 11.40322 0.280089 -1.322435 0.971975
2.39363 7.59594 9.72527 1.343598 1.128334 -0.389680
1.00545 5.38602 7.51932 0.095255 -0.697644 -0.593155
3.24493 10.00067 6.49473 -0.458926 0.856010 0.641062
9.41437 4.55967 2.48361 0.088922 -1.016651 1.904677
7.12567 2.27157 5.91423 0.844984 0.584256 -0.341506
9.57287 2.09972 1.57134 -0.299679 0.970562 0.183107
7.02858 4.59133 4.95425 -0.263604 1.127820 0.515931
7.54222 2.67555 3.27832 0.782134 0.332821 -0.385854
6.07168 0.47363 0.59365 3.498504 -0.373450 -2.319541
8.61456 4.99456 0.12761 -2.375380 -0.266156 -2.569073
9.53164 5.12068 9.42487 -0.052918 -1.533101 -0.014494
7.64550 2.66298 12.47329 -0.026646 -1.582586 0.782575
9.94210 2.64437 8.24835 -0.759063 2.131213 1.368630
7.33943 4.99313 11.65859 -0.093651 -1.221091 -1.731568
7.89351 3.06631 9.86629 -1.027864 -0.076143 -0.037931
6.15900 0.61093 7.59119 2.652599 -0.912070 -1.057305
8.70782 5.43873 6.81835 0.953514 -0.274485 0.741828
8.93225 9.47307 2.12888 -0.117572 -1.001104 1.097027
7.23068 7.20404 5.52458 0.206297 -1.283418 0.856562
9.53423 6.98909 1.41371 -0.981857 1.451607 1.792708
6.49428 9.47165 4.71625 0.298405 1.507448 1.224131
7.25837 7.67945 2.93660 0.510676 -0.584882 -0.734176
5.95223 5.07850 0.28546 0.165033 0.285834 0.701650
8.62597 10.33336 13.16954 -0.159329 1.635862 1.380651
9.38716 10.10536 9.02128 0.195308 -2.730326 1.059088
7.51431 7.39381 12.30680 -0.278693 0.268395 0.499769
9.67264 7.49275 8.09770 -0.712911 1.506299 1.987959
6.77210 9.74746 11.56498 -0.365513 2.709371 0.336569
7.68516 8.04795 9.76835 -1.428603 0.196477 0.378306
6.10088 5.57693 7.29649 0.304342 -0.076577 -0.125901
8.17544 10.19826 6.83536 -1.765062 -0.015754 -2.453087
4.87020 2.78523 4.63038 -2.534238 0.547145 -2.673142
5.09439 3.08349 11.09160 1.905389 0.085748 0.764797
4.68013 7.37604 4.17038 0.347842 3.313837 0.757105
4.91841 7.67783 10.90443 0.881308 2.263969 0.624686
10.17826 2.57898 4.41210 -0.908865 -1.204314 1.734945
10.41729 2.82071 11.18555 -0.556414 1.050115 -0.367134
9.91369 7.74825 4.17094 0.434556 -0.841257 -1.701114
10.19041 7.99932 10.98371 -1.181652 1.899309 0.380204
0.15150 1.23501 4.50082 -0.687986 1.390836 -1.118439
4.27064 3.46306 5.22337 0.352719 0.880507 0.569955
10.27554 1.75770 10.92977 0.494585 -0.169869 0.542179
4.65016 3.59726 11.97627 0.331251 0.092393 -0.395989
9.83142 6.71103 4.55157 -0.174219 0.351397 0.048131
4.12668 7.93401 5.01602 0.742135 -0.237870 -1.125302
10.04867 6.97696 11.23105 -0.587693 -1.369669 0.096566
4.33445 8.15306 11.75103 0.753201 -0.865189 -0.142015
4.46956 1.86507 4.98994 0.309349 -1.278358 0.116438
9.52517 2.71477 5.37894 1.017119 0.432958 -1.571850
5.05482 2.02218 11.38675 -0.140654 -0.137552 -0.282333
9.83893 3.07971 12.09793 0.022020 -0.236990 -0.299016
4.59218 6.41353 4.50525 -0.396894 -3.080595 0.247794
9.47158 8.43000 4.84765 -0.520487 0.718866 1.459438
4.82367 6.61107 10.83391 -0.140415 -0.847608 0.431456
9.63067 8.59935 11.77464 0.732069 -0.612546 -0.416173
-----------------------------------------------------------------------------------
total drift: -0.031608 -0.015723 0.025194
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.3485612757 eV
energy without entropy= -811.4666954591 energy(sigma->0) = -811.38793934
d Force =-0.1583522E+00[-0.117E+02, 0.114E+02] d Energy =-0.2137791E+00 0.554E-01
d Force =-0.1575161E+03[-0.162E+03,-0.153E+03] d Ewald =-0.1786221E+03 0.211E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 816270 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 1183 -------------------------------------------
RANDOM_SEED = 599167370 816960 0
--------------------------------------- Ionic step 1184 -------------------------------------------
RANDOM_SEED = 599167370 817650 0
--------------------------------------- Ionic step 1185 -------------------------------------------
RANDOM_SEED = 599167370 818340 0
--------------------------------------- Ionic step 1186 -------------------------------------------
RANDOM_SEED = 599167370 819030 0
--------------------------------------- Ionic step 1187 -------------------------------------------
RANDOM_SEED = 599167370 819720 0
--------------------------------------- Ionic step 1188 -------------------------------------------
RANDOM_SEED = 599167370 820410 0
--------------------------------------- Ionic step 1189 -------------------------------------------
RANDOM_SEED = 599167370 821100 0
--------------------------------------- Ionic step 1190 -------------------------------------------
RANDOM_SEED = 599167370 821790 0
--------------------------------------- Ionic step 1191 -------------------------------------------
RANDOM_SEED = 599167370 822480 0
--------------------------------------- Ionic step 1192 -------------------------------------------
RANDOM_SEED = 599167370 823170 0
--------------------------------------- Ionic step 1193 -------------------------------------------
--------------------------------------------
Iteration 1193( 1) number of electron 511.9999899 magnetization
--------------------------------------------
Iteration 1193( 2) number of electron 511.9999899 magnetization
--------------------------------------------
Iteration 1193( 3) number of electron 511.9999899 magnetization
--------------------------------------------
Iteration 1193( 4) number of electron 511.9999888 magnetization
--------------------------------------------
Iteration 1193( 5) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 1193( 6) number of electron 511.9999890 magnetization
--------------------------------------------
Iteration 1193( 7) number of electron 511.9999889 magnetization
--------------------------------------------
Iteration 1193( 8) number of electron 511.9999890 magnetization
--------------------------------------------
Iteration 1193( 9) number of electron 511.9999889 magnetization
--------------------------------------------
Iteration 1193( 10) number of electron 511.9999889 magnetization
--------------------------------------------
Iteration 1193( 11) number of electron 511.9999889 magnetization
--------------------------------------------
Iteration 1193( 12) number of electron 511.9999889 magnetization
--------------------------------------------
Iteration 1193( 13) number of electron 511.9999889 magnetization
--------------------------------------------
Iteration 1193( 14) number of electron 511.9999889 magnetization
--------------------------------------------
Iteration 1193( 15) number of electron 511.9999889 magnetization
--------------------------------------------
Iteration 1193( 16) number of electron 511.9999889 magnetization
--------------------------------------------
Iteration 1193( 17) number of electron 511.9999889 magnetization
--------------------------------------------
Iteration 1193( 18) number of electron 511.9999889 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -13.3853819 -5.6215748 -24.2666371 -2.9848316 -1.1767947 -5.1077102
in kB -15.5725650 -6.5401451 -28.2318268 -3.4725557 -1.3690839 -5.9423145
external PRESSURE = -16.7815123 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.93 kB
total pressure = -9.85 kB
Total+kin. -8.409 0.028 -21.170 -4.080 -1.016 -7.632
energy-cutoff : 400.00
volume of cell : 1377.15
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69238 0.55938 1.30059 0.260028 1.191972 -0.462634
2.26614 0.65943 6.09669 -0.343816 -2.718805 -0.402998
3.99962 3.07371 2.97854 -0.654184 -0.094250 -0.940825
1.58493 3.06421 4.50603 -1.202133 -1.899373 -2.084263
4.63994 0.72333 8.07917 2.958514 3.531029 -1.657329
2.46074 0.83075 13.18754 0.345873 1.535686 1.005224
4.10122 3.38718 9.66623 3.153178 0.778271 -4.142089
1.78541 3.19527 11.33594 -0.236428 -0.431517 1.474848
4.48951 5.35060 1.00281 1.311794 -1.760984 0.468775
1.91938 5.58656 6.26887 2.545424 1.003899 -4.472451
3.86265 7.80977 2.62281 -1.280338 -2.129352 -1.849859
1.42919 7.80687 4.25497 -3.015471 1.198349 -1.729943
4.63523 5.83542 7.78105 -0.804328 -1.527071 -0.383569
2.26150 5.67693 13.08390 -1.326409 -0.420957 1.473829
3.94092 8.13017 9.43016 1.686180 1.472928 1.543838
1.55769 8.03550 11.17079 0.191945 -0.655547 -1.519821
9.77560 0.53030 1.13696 -0.580043 0.723063 0.885894
7.28432 0.67684 6.44233 -0.451609 1.194913 -0.952872
9.07914 2.92150 2.87685 0.139590 2.553688 0.669272
6.65466 3.10446 4.61412 0.252775 0.428296 -0.109119
9.96068 1.05973 7.92674 0.144024 0.369587 2.126652
7.56942 1.02424 13.07008 -0.397192 0.107156 0.557797
9.40877 3.44118 9.70800 -1.745438 -1.459339 0.340573
6.88965 3.40418 11.27478 3.154985 -1.326227 -0.465341
9.65395 5.38044 1.16139 0.677381 -0.803506 2.571777
7.27152 5.71485 6.18282 0.784448 -1.179694 1.736711
8.97675 7.94672 2.68141 -1.459388 -0.624307 -0.311617
6.45849 7.91936 4.28685 -0.003155 0.543166 0.633029
9.74291 5.92576 8.01159 0.725981 -0.913022 1.615523
7.56356 5.91515 12.92412 -2.213192 -1.782017 0.133587
9.17472 8.46278 9.48545 0.404760 -0.385501 1.164218
6.68145 8.13594 11.08413 0.422278 2.393680 0.371818
4.43217 4.53631 2.42744 -0.076920 1.235741 -0.569015
2.27123 2.16889 5.69275 0.266614 1.607463 -0.381952
4.52340 2.13123 1.76678 -0.103285 -1.512358 -0.217392
1.66047 4.56940 4.96915 -0.088877 2.230197 1.545953
2.35161 2.87274 3.04842 0.447514 0.157838 0.835474
0.53631 9.66841 0.39890 0.241901 0.767458 -1.670791
3.41368 4.78226 -0.05095 -0.768835 -0.320083 -1.056324
4.50675 4.96746 9.15268 -0.958732 -1.036425 0.431106
2.55852 2.44523 12.72753 -1.545536 -0.996034 -2.225962
4.58325 2.40644 8.34653 -1.068371 -0.817785 0.852566
1.70040 4.66749 11.96468 0.513340 0.983538 -0.623329
2.50973 3.30086 9.82466 -0.770220 -0.721610 1.743486
0.93076 0.44307 6.98803 0.420782 -0.249828 0.340253
3.48414 5.39320 6.62954 1.176553 0.314988 1.376376
4.13622 9.36956 2.31708 -0.130722 0.436732 -0.832950
1.82122 7.10553 5.57708 0.989035 -2.372153 3.381471
4.23983 6.87835 1.20766 -1.105212 3.916452 2.536081
1.75120 9.40600 4.40280 -0.126523 1.567761 1.628673
2.25973 7.39905 2.96026 1.289843 -0.177658 -1.742025
0.89878 4.87544 0.72401 0.352170 0.588803 -1.364253
3.58805 0.11523 0.16294 0.824425 -0.595934 0.876642
4.13203 9.78607 9.15767 -1.197907 -2.409355 2.190681
2.11096 7.15279 12.41688 0.610368 0.040300 0.328750
4.57203 7.40188 8.15075 -0.294639 -0.008594 -0.957033
1.80674 9.60305 11.57163 -0.027829 0.102851 -0.253375
2.40880 7.71583 9.67256 -1.896916 0.361496 2.011887
1.00233 5.42865 7.47906 -3.056063 -0.316447 2.365758
3.10280 9.96170 6.64147 -0.122613 0.087080 -0.108244
9.41776 4.57869 2.64424 -0.776258 -0.354917 -2.159194
7.06776 2.22347 5.94123 0.638657 0.087896 -0.819644
9.49809 2.10841 1.55054 0.630827 -0.760427 -1.042853
7.11566 4.66076 5.05918 -0.264321 -3.022226 -3.148842
7.44807 2.63111 3.13457 -0.291493 0.885530 2.175550
6.16593 0.53860 0.62356 -0.286383 -0.701936 0.316558
8.57798 4.93131 0.03185 0.021095 0.234362 -0.670505
9.59549 5.03099 9.43980 0.227195 1.390090 -1.181323
7.67789 2.50469 12.45679 -0.940758 0.842512 -0.376792
9.82271 2.63792 8.33061 0.591133 -0.226032 -0.418832
7.35233 4.90210 11.55659 0.086999 2.940336 2.595179
7.75799 3.04893 9.93759 1.660545 0.222630 -0.900979
6.22171 0.43574 7.57223 -2.727434 -0.343539 1.528153
8.66943 5.35607 6.96714 0.124219 0.509788 -0.520219
8.96050 9.50769 2.19129 0.416285 -0.729902 0.550661
7.09175 7.13724 5.59828 0.603137 2.578232 -1.279183
9.51534 6.96935 1.46540 -0.506323 0.778044 0.225842
6.43736 9.48664 4.84418 0.930211 -0.634663 -1.004535
7.28431 7.65823 2.88900 0.955256 0.156446 0.699033
5.96736 5.28206 0.36382 1.653157 -0.914732 -1.266700
8.56507 10.37171 13.35191 0.560474 -0.172610 -0.488376
9.35777 9.99302 9.05725 0.873913 0.986213 -0.715025
7.44440 7.38498 12.30538 0.675964 0.271634 0.205168
9.58139 7.52969 8.22242 0.415321 -0.974346 -0.436560
6.58687 9.74974 11.59516 0.389427 -1.035231 -0.348856
7.60580 8.13591 9.75435 -0.491579 -0.288545 -0.117257
6.07236 5.51791 7.19196 -0.564371 -0.414487 1.021883
8.74016 0.53582 7.09692 -1.045693 -0.789921 -1.552995
4.73620 3.00805 4.62838 1.334333 1.091377 0.846014
5.17842 3.09594 11.08177 -1.456178 -2.364154 0.230078
4.68101 7.49391 4.16861 0.990642 -0.522543 0.192043
4.97481 7.66532 10.92267 -1.325121 -0.038505 0.060220
10.13855 2.72688 4.37504 -0.784006 -2.129995 2.147511
10.40630 2.84435 11.17511 -0.482261 0.815171 0.285557
9.84334 7.68588 4.27714 2.155662 -1.137526 -2.498248
10.09853 7.94144 11.06731 -0.043228 1.093613 -1.865419
9.90992 1.59847 4.69171 0.896414 1.915827 -0.309975
4.39425 4.00217 5.16210 0.597006 -1.822496 -0.683302
10.41125 1.78572 11.26065 -0.152822 -1.500233 -0.623138
4.70654 3.65844 11.85627 -0.573062 0.251612 1.409798
9.64698 6.65078 4.61000 -0.016273 0.439301 0.182097
4.18569 8.22516 4.79237 -0.163000 0.520125 0.585618
9.81694 6.90359 11.02370 0.084727 -0.896065 0.485694
4.57470 8.20713 11.84021 0.034477 -0.981253 -0.636608
4.54326 2.13688 5.28331 -0.054027 0.490040 -0.385015
9.74681 3.32665 5.26945 -0.314490 -0.588623 -0.979052
5.10589 1.96741 11.29895 -0.230773 1.231460 0.048956
9.81200 3.07032 12.08252 0.251811 0.509864 -0.099996
4.42844 6.53452 4.60682 0.069219 -0.479239 -0.094421
9.50459 8.46468 4.86535 -1.101057 1.425030 2.064940
4.90806 6.55592 10.95337 -0.263537 0.371770 0.408034
9.59434 8.46169 11.87036 -0.255358 0.049634 0.606270
-----------------------------------------------------------------------------------
total drift: -0.002317 0.043035 -0.021837
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.4224413618 eV
energy without entropy= -811.4892215544 energy(sigma->0) = -811.44470143
d Force = 0.2051871E+00[-0.152E+02, 0.156E+02] d Energy = 0.7388009E-01 0.131E+00
d Force = 0.8099001E+02[ 0.609E+02, 0.101E+03] d Ewald = 0.8196238E+02-0.972E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 823860 0
maximum distance moved by ions : 0.98E-02
--------------------------------------- Ionic step 1194 -------------------------------------------
RANDOM_SEED = 599167370 824550 0
--------------------------------------- Ionic step 1195 -------------------------------------------
RANDOM_SEED = 599167370 825240 0
--------------------------------------- Ionic step 1196 -------------------------------------------
RANDOM_SEED = 599167370 825930 0
--------------------------------------- Ionic step 1197 -------------------------------------------
RANDOM_SEED = 599167370 826620 0
--------------------------------------- Ionic step 1198 -------------------------------------------
RANDOM_SEED = 599167370 827310 0
--------------------------------------- Ionic step 1199 -------------------------------------------
RANDOM_SEED = 599167370 828000 0
--------------------------------------- Ionic step 1200 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: -24.38046 -5.29146 -29.38038 -3.43472 -2.95802 -7.48886
in kB -28.38838 -6.16133 -34.21024 -3.99936 -3.44429 -8.71995
external pressure = -22.92 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 6.62 kB
total pressure = -16.30 kB
Total+kin. -22.113 0.864 -27.647 -4.209 -2.844 -9.448
volume of cell : 1375.98
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
4.76928 0.47162 1.31678 -1.019026 0.789452 -2.231373
2.24663 0.53633 6.08415 0.347528 2.892501 2.044952
3.98854 3.05702 2.98649 1.945306 0.464288 -2.467646
1.59030 3.01062 4.46975 -2.718624 0.976734 -0.816189
4.73159 0.75400 8.05171 -2.785602 1.097756 3.022176
2.47853 0.82261 13.21912 0.996929 0.316250 0.200430
4.22166 3.44044 9.62499 -2.172070 -0.966638 1.235270
1.68843 3.19620 11.37856 1.887089 0.705598 0.039052
4.55994 5.26486 0.98967 -2.674464 3.474474 0.144003
2.00141 5.56846 6.22432 -0.595226 0.662831 3.170480
3.76643 7.75873 2.63841 -0.268795 0.061888 -1.103097
1.40475 7.82745 4.28261 -0.756556 -0.229210 1.195941
4.62257 5.68918 7.79855 0.020536 3.626502 -3.089735
2.22982 5.70208 13.19392 -2.705429 -2.275272 -0.425551
3.99214 8.07147 9.45570 0.206319 -0.258818 0.430691
1.56125 7.99695 11.16009 -0.247389 -1.571139 0.111695
9.80574 0.57804 1.18898 -1.574803 0.218504 -1.159519
7.26140 0.67736 6.42382 0.338872 1.035121 0.154939
8.99778 2.96147 2.88175 0.234048 0.550788 1.808635
6.67335 3.09596 4.66136 0.430501 -0.863817 1.100567
9.97233 1.00180 7.98322 -1.110566 1.123276 -1.546836
7.57048 0.99303 13.01685 -0.088904 -0.955085 1.245916
9.27756 3.38573 9.78080 0.447469 1.493262 -1.746402
6.80802 3.40109 11.34685 2.218078 1.812726 -2.417336
9.59257 5.44224 1.27040 1.073745 -0.300822 -2.005277
7.31177 5.72119 6.22269 -2.768426 -2.674703 -1.558503
8.90551 7.98287 2.66948 -0.668443 -1.125805 2.193582
6.42954 7.98134 4.28961 -1.021129 -1.626571 -0.489669
9.71633 5.92281 8.09697 2.505464 -0.847611 -1.145330
7.48847 5.92783 12.93659 1.831275 -1.281169 2.154512
9.20613 8.42637 9.54072 -2.380983 -2.338980 -0.183556
6.62020 8.18651 11.08612 0.723746 -1.736354 -0.682781
4.42656 4.65923 2.45031 -0.541739 -2.503294 0.879609
2.28293 2.17128 5.63570 0.669931 -2.614356 1.199481
4.45871 2.01885 1.73081 -0.163193 1.216295 1.149802
1.68262 4.53383 5.11419 -0.761073 -1.548011 -2.566684
2.38201 2.88420 3.00097 -1.050436 0.281181 1.456111
0.56753 9.75402 0.45248 0.146930 0.878926 -0.883899
3.35725 4.74362 -0.03788 2.251520 -0.013317 0.696381
4.52059 4.97428 9.15652 -0.764283 -1.869491 2.805863
2.51225 2.35878 12.61887 -1.277187 -0.553746 -0.900110
4.55120 2.41714 8.43797 0.507892 -2.266142 -1.432936
1.63991 4.69721 12.02065 0.378069 -0.384138 -0.167788
2.58109 3.28843 9.93911 -0.206521 -0.259641 1.104509
0.92197 0.35089 6.99191 0.203849 0.318321 0.521571
3.57496 5.34981 6.58175 0.029896 -0.467954 1.228913
4.10047 9.37039 2.36890 -0.297024 -0.609187 -0.344589
1.91561 7.09016 5.73654 -0.702529 1.834003 -2.336480
4.17343 6.99249 1.27343 0.634080 -2.167270 -0.629128
1.72919 9.43061 4.44664 0.290689 -0.562647 -0.610367
2.16886 7.43010 2.90843 -0.125150 -0.188255 -0.034564
0.83475 4.92187 0.74631 -0.079169 0.728491 0.037104
3.21268 9.76477 -0.27262 0.490414 0.126990 1.720189
4.15445 9.64667 9.20674 -0.199804 2.062321 -1.412726
2.08806 7.07000 12.44394 0.173268 2.490512 -1.037900
4.58250 7.36251 8.07762 -0.640629 -1.452362 0.655313
1.63917 9.48073 11.74680 0.357494 1.534338 -0.022324
2.41384 7.76904 9.75363 -1.150043 -0.153891 0.660042
0.99241 5.41284 7.56408 -0.040679 0.181759 -1.501450
3.05220 9.95314 6.75954 0.527377 0.559461 -0.326414
9.38304 4.57091 2.58545 -1.260487 -1.220029 0.990323
7.12645 2.23083 5.99867 -0.334758 0.198969 -0.917667
9.45161 2.12607 1.59192 0.502482 -0.589291 -1.262729
7.16584 4.57561 4.95548 1.283472 3.081737 1.309637
7.38511 2.61697 3.28656 1.792354 0.138940 -1.369114
6.24038 0.45672 0.61502 -0.887143 -0.464006 0.754917
8.57162 4.94715 0.06855 -1.153545 0.844679 -0.798955
9.60997 5.10126 9.44714 -1.118676 -3.069580 2.033101
7.56574 2.47283 12.40031 0.476369 0.122092 1.042405
9.70013 2.58840 8.35176 0.891243 -0.324847 0.887479
7.26591 5.06749 11.61677 -0.952537 -3.779519 -0.807938
7.66645 3.02089 9.89269 -0.194312 1.067546 1.269264
5.69716 10.14340 7.28460 1.973167 -0.377311 -1.069172
8.61663 5.35894 7.04586 0.810083 0.344543 -0.408160
8.99855 9.47512 2.18912 0.005525 1.158050 0.602138
7.02369 7.15537 5.56793 1.226680 -0.208440 0.669828
9.46435 7.04380 1.50813 0.126526 -0.899967 -0.796312
6.42556 9.47000 4.85458 0.796663 1.535990 -0.224992
7.28492 7.63886 2.92487 0.430017 0.502833 0.628470
6.00837 5.32608 0.39471 0.450216 -1.160737 -0.103047
8.54987 10.37407 13.40782 1.002697 0.434552 -0.571358
9.41360 9.89707 9.02561 0.769735 1.435937 0.952530
7.36885 7.34650 12.32999 0.295531 3.716728 -1.364752
9.55575 7.50619 8.23203 0.221537 0.261217 0.016343
6.48770 9.70339 11.56335 1.166207 2.159874 1.211842
7.54419 8.14593 9.65866 -0.381947 0.178164 1.846700
6.01022 5.30752 7.15803 2.172828 0.216230 -0.633863
8.75523 0.56768 6.99171 -0.075917 -0.866554 0.033876
4.89569 3.08756 4.56011 -1.779157 -1.261494 1.619661
5.07373 3.01696 11.18603 0.452972 -1.985095 2.750359
4.62300 7.56394 4.18049 1.299546 -3.040782 2.368986
4.87265 7.58896 11.00531 0.357052 -1.848125 1.347296
10.01032 2.70296 4.43688 1.530781 0.591010 -0.545762
10.27310 2.82726 11.26738 0.121256 -0.067366 -0.895390
9.89572 7.78733 4.25060 -0.599168 -2.635972 0.838622
10.05534 7.85508 11.01735 1.854113 -0.066048 -0.345605
10.04349 1.75828 4.97638 -0.641155 -0.482303 -0.278972
4.63978 4.05816 4.98156 -0.090374 0.784206 -0.165148
10.19983 1.73270 11.18801 0.070461 0.017887 0.276308
4.66167 3.30005 12.25080 0.067407 -0.119096 -2.010789
9.88171 6.65889 4.60716 -0.123963 1.093313 -1.225224
4.23600 8.36496 4.80109 -0.354091 0.258181 0.535241
9.92482 6.79112 11.17040 -0.180554 -0.738773 -0.487364
4.42670 7.77226 12.10292 0.632617 0.077670 -2.300149
4.49450 2.51230 5.47063 0.429333 0.095763 -1.619136
9.45724 3.40327 5.07154 0.294063 0.220685 0.614653
5.23857 1.79438 11.37568 -0.789255 2.365007 -0.944767
9.89242 3.17985 12.22762 -0.546802 -0.035935 0.100598
4.48679 6.54775 4.83776 0.092677 2.207237 -1.795146
9.30475 8.08560 5.14119 0.457686 0.932810 -0.209523
4.91528 6.43709 10.93890 0.008724 1.335337 0.078091
9.72287 8.24149 11.94139 -0.910598 1.015226 1.280795
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = -809.76678858 eV
ML energy without entropy= -809.76678858 ML energy(sigma->0) = -809.76678858
RANDOM_SEED = 599167370 828690 0
mean value of Nose-termostat : 1.000 mean value of : 538.021
mean temperature /<1/S> : 538.021
--------------------------------------- Ionic step 1201 -------------------------------------------
RANDOM_SEED = 599167370 829380 0
--------------------------------------- Ionic step 1202 -------------------------------------------
RANDOM_SEED = 599167370 830070 0
--------------------------------------- Ionic step 1203 -------------------------------------------
--------------------------------------------
Iteration 1203( 1) number of electron 511.9999889 magnetization
--------------------------------------------
Iteration 1203( 2) number of electron 511.9999889 magnetization
--------------------------------------------
Iteration 1203( 3) number of electron 511.9999889 magnetization
--------------------------------------------
Iteration 1203( 4) number of electron 511.9999958 magnetization
--------------------------------------------
Iteration 1203( 5) number of electron 511.9999956 magnetization
--------------------------------------------
Iteration 1203( 6) number of electron 511.9999954 magnetization
--------------------------------------------
Iteration 1203( 7) number of electron 511.9999956 magnetization
--------------------------------------------
Iteration 1203( 8) number of electron 511.9999956 magnetization
--------------------------------------------
Iteration 1203( 9) number of electron 511.9999956 magnetization
--------------------------------------------
Iteration 1203( 10) number of electron 511.9999956 magnetization
--------------------------------------------
Iteration 1203( 11) number of electron 511.9999956 magnetization
--------------------------------------------
Iteration 1203( 12) number of electron 511.9999956 magnetization
--------------------------------------------
Iteration 1203( 13) number of electron 511.9999956 magnetization
--------------------------------------------
Iteration 1203( 14) number of electron 511.9999956 magnetization
--------------------------------------------
Iteration 1203( 15) number of electron 511.9999956 magnetization
--------------------------------------------
Iteration 1203( 16) number of electron 511.9999956 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -19.8916405 -3.5872651 -30.7465886 -6.6672344 -5.7225806 -12.1424147
in kB -23.1736411 -4.1791421 -35.8195901 -7.7672878 -6.6667718 -14.1458398
external PRESSURE = -21.0574578 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.21 kB
total pressure = -13.84 kB
Total+kin. -16.801 4.823 -29.550 -6.884 -8.103 -15.164
energy-cutoff : 400.00
volume of cell : 1375.27
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.78449 0.46976 1.28739 -2.008698 1.396669 -1.260496
2.23207 0.55994 6.08486 0.608269 1.477114 2.264384
4.01782 3.04225 2.92640 0.098060 1.113093 1.302549
1.55740 3.01243 4.45061 -1.919437 -0.179712 1.775279
4.72204 0.81138 8.07013 -0.670367 -2.344960 1.262101
2.48179 0.84983 13.25093 1.500524 -1.540427 -2.084988
4.23495 3.43406 9.62623 -1.943585 -1.462136 1.340194
1.69837 3.24085 11.40224 -0.057919 -1.272423 -1.767529
4.57700 5.30214 0.97821 -4.046561 2.395300 2.239906
2.03506 5.57586 6.22882 -1.468570 0.464318 2.423356
3.71759 7.77315 2.65235 0.819531 0.062206 -0.923763
1.42880 7.80843 4.30256 -1.837612 1.041416 1.176723
4.64059 5.65197 7.77712 -1.129941 3.493840 -2.077739
2.17419 5.68386 13.23173 0.686217 0.115428 -1.817290
4.02673 8.05958 9.44113 -1.921627 -0.064896 1.292443
1.53761 7.94655 11.19880 -0.456855 0.344257 -0.866750
9.79294 0.58689 1.17680 -1.037633 0.155936 -0.227345
7.24792 0.72211 6.37839 1.899308 -1.771664 1.836115
8.97593 3.00335 2.90803 1.303149 -1.898571 1.431941
6.67971 3.06460 4.67067 -0.091766 0.537615 1.102355
9.96606 0.98496 7.99164 -0.810563 0.734059 -2.097771
7.57319 0.98976 13.00817 0.148193 -0.789221 1.904542
9.23740 3.36953 9.77726 1.937182 1.318630 -1.769015
6.79715 3.40680 11.32930 1.913873 1.174430 -1.465738
9.58962 5.44312 1.26221 -0.747189 -1.622739 -1.143859
7.28616 5.70718 6.23868 -1.391120 -2.070889 -2.272384
8.89447 7.97790 2.67581 0.345753 -1.067881 1.647676
6.42067 7.95025 4.26388 -0.277954 0.960709 2.159392
9.75498 5.89517 8.12479 1.200332 -0.137450 -1.443005
7.46076 5.91883 12.96505 1.671287 1.281328 -0.750659
9.20880 8.38760 9.54976 -2.002386 -1.114610 -1.904844
6.62430 8.20061 11.07172 -0.604533 -1.017867 -1.394313
4.42030 4.59913 2.46856 0.035282 -0.127681 -1.426605
2.28147 2.11788 5.65071 -0.018946 0.175380 -0.519721
4.41142 2.04591 1.75705 1.117268 -1.815917 -1.606432
1.65044 4.50988 5.15137 -0.641063 -0.859360 -2.358051
2.37096 2.86266 3.05083 0.204052 0.428259 0.164790
1.03720 0.06613 0.73336 -0.233298 0.768122 0.097159
3.38394 4.73973 -0.03389 0.310688 0.426244 0.307802
4.50208 4.96803 9.17668 -0.366923 -1.216910 1.662654
2.45078 2.33612 12.54834 -0.127172 -1.033538 0.590211
4.55996 2.38609 8.41202 0.202974 0.400795 -0.051373
1.68468 4.69964 12.03103 -0.045002 0.590750 0.280644
2.61701 3.28501 9.96340 -0.847102 -0.122539 1.133881
0.92885 0.32729 6.99215 -0.670530 0.361722 1.064168
3.57912 5.27939 6.56268 0.834729 0.075968 1.722831
4.06398 9.38313 2.33876 -0.342923 -1.099338 0.236057
1.93025 7.12761 5.76098 -0.324918 0.596691 -1.994979
4.18968 6.99004 1.27658 0.361768 -1.971700 0.169648
1.73677 9.44173 4.45356 0.224590 -1.501359 -0.727890
2.10782 7.43678 2.89157 1.173107 -0.412204 -0.503035
0.80654 4.95889 0.76243 0.368970 0.114260 0.182118
3.62047 10.29075 13.40341 -1.341322 0.802710 0.981246
4.16164 9.64333 9.23237 0.008335 2.187950 -1.640418
2.11710 7.10030 12.42011 0.701451 -1.214068 2.071241
4.56779 7.34043 8.07018 -0.377586 -2.009811 0.138868
1.59285 9.43663 11.77580 0.774816 3.033863 1.247284
2.38601 7.75882 9.83115 0.968971 -0.142558 -0.981164
1.01564 5.42618 7.55245 -0.167498 -0.011377 -0.742859
3.01797 9.95552 6.81009 1.170242 0.846790 -0.115746
9.37407 4.53991 2.59760 -0.857596 1.067209 -0.613778
7.15933 2.20310 5.97383 -0.657687 3.192298 -1.369542
9.45868 2.12307 1.59554 -0.000393 0.207777 -0.381767
7.21138 4.56928 4.93101 0.696649 2.456607 1.418918
7.42826 2.58650 3.33269 0.949538 -0.028756 -1.928625
6.22473 0.37645 0.61529 0.578775 -0.043944 0.199156
8.52381 4.98684 0.04307 0.448827 0.503264 0.267494
9.55529 5.07854 9.50640 -0.546965 -1.984014 0.548826
7.55272 2.46168 12.41453 0.019451 1.244880 0.272214
9.69611 2.58097 8.35924 0.853460 -0.191375 0.882785
7.20093 5.05716 11.64202 -0.814503 -3.443268 -0.565839
7.66946 3.03837 9.86216 -2.347424 0.788362 1.904601
6.21360 0.41932 7.56478 -1.256981 0.138071 0.543594
8.60667 5.37658 7.05409 1.150489 0.313110 0.191716
9.02754 9.44927 2.19406 0.027464 2.129441 -0.594475
7.03430 7.17175 5.58050 0.816700 -0.878628 0.531169
9.44846 7.00133 1.50545 -0.354439 0.696767 0.075778
6.43925 9.50942 4.85634 0.360121 -1.155741 -2.027898
7.30077 7.67577 2.94965 0.124712 -0.165107 -0.449767
6.02253 5.30636 0.42181 0.485060 -0.906459 0.181690
8.58394 10.40886 13.39001 0.118698 0.095592 -0.790031
9.44829 9.87838 9.04737 0.494165 1.204729 0.874090
7.34415 7.38998 12.27207 1.039176 0.251766 1.269740
9.56178 7.51804 8.15548 0.190373 -0.405357 1.456370
6.50546 9.76220 11.55069 0.673519 0.051170 0.130272
7.53368 8.14769 9.64364 -0.173819 0.162157 1.788528
6.01770 5.24377 7.16692 2.110816 0.090948 -0.611484
8.76843 0.60168 6.95303 -0.383157 -0.893370 0.157597
4.88187 3.09573 4.58765 -0.846628 1.090415 -0.394642
5.03731 2.94821 11.23444 1.181642 3.605405 -1.236442
4.65960 7.56946 4.21667 -1.179687 -2.347247 0.560874
4.85248 7.49753 10.98939 2.155521 1.793249 -1.373550
10.00244 2.69969 4.46193 -0.124166 1.271300 0.061198
10.20229 2.82608 11.26106 0.686248 -0.221329 0.277448
9.88997 7.78688 4.21113 0.859933 -1.366610 -0.347976
10.04949 7.84806 11.01461 -0.376652 -1.768314 2.291744
9.92629 1.67546 4.88513 -0.222674 0.426349 -0.164414
4.76164 4.24722 4.81189 -0.302468 -2.156382 0.085662
10.06966 1.70982 11.26882 0.543487 0.603430 -0.163662
4.54480 3.19873 12.15372 -0.569165 0.537115 0.449033
9.80725 6.69824 4.32761 -0.057118 -0.630186 0.205634
4.24266 8.33408 4.88455 -0.055372 0.092575 0.153727
9.82443 6.69493 10.93688 0.409222 1.696752 0.431132
4.46103 7.68351 11.96411 -0.782622 0.744217 0.666731
4.49567 2.44817 5.39583 -0.162931 0.534717 -0.335054
9.36539 3.45127 5.12018 1.540233 -1.360456 -0.547114
5.17988 1.94771 11.25020 0.038406 -3.898509 -0.185743
9.72837 3.11969 12.22542 0.140351 0.273478 -0.503987
4.45234 6.56182 4.78658 0.408366 1.588932 -1.212435
9.48095 8.13295 5.13956 -0.614940 0.684632 0.640028
4.75535 6.46570 10.83989 0.519071 -2.002943 -0.040805
9.62057 8.23841 12.04139 0.426840 -0.674499 -1.922653
-----------------------------------------------------------------------------------
total drift: 0.020251 -0.003734 0.029865
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.7395400604 eV
energy without entropy= -810.7619519265 energy(sigma->0) = -810.74701068
d Force =-0.5045788E+00[-0.153E+02, 0.143E+02] d Energy =-0.6829013E+00 0.178E+00
d Force = 0.2188140E+02[ 0.118E+02, 0.319E+02] d Ewald = 0.3312941E+02-0.112E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 830760 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 1204 -------------------------------------------
--------------------------------------------
Iteration 1204( 1) number of electron 512.0000046 magnetization
--------------------------------------------
Iteration 1204( 2) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 1204( 3) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 1204( 4) number of electron 512.0000044 magnetization
--------------------------------------------
Iteration 1204( 5) number of electron 512.0000044 magnetization
--------------------------------------------
Iteration 1204( 6) number of electron 512.0000044 magnetization
--------------------------------------------
Iteration 1204( 7) number of electron 512.0000044 magnetization
--------------------------------------------
Iteration 1204( 8) number of electron 512.0000044 magnetization
--------------------------------------------
Iteration 1204( 9) number of electron 512.0000044 magnetization
--------------------------------------------
Iteration 1204( 10) number of electron 512.0000044 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -18.7778628 -0.7459847 -30.7385112 -8.5888916 -3.4251236 -11.8040088
in kB -21.8791346 -0.8691883 -35.8151527 -10.0073963 -3.9908024 -13.7535086
external PRESSURE = -19.5211586 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.89 kB
total pressure = -12.63 kB
Total+kin. -15.828 7.572 -29.627 -9.076 -4.568 -14.323
energy-cutoff : 400.00
volume of cell : 1375.08
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.78561 0.47819 1.28056 -2.620505 1.139491 -0.735299
2.22784 0.56970 6.09095 0.465113 0.045096 2.419535
4.03348 3.04267 2.91193 -0.698322 1.334398 2.150344
1.54114 3.01297 4.45747 -1.120937 -0.560937 1.416982
4.72539 0.82672 8.07825 -0.384047 -3.464191 0.632342
2.48511 0.85904 13.25851 1.440217 -1.888278 -2.285194
4.22980 3.42178 9.63592 -1.562559 -1.147179 0.803560
1.70839 3.24952 11.39867 -0.977075 -1.071065 -1.552918
4.57701 5.32415 0.98041 -3.875798 1.972479 2.385951
2.03323 5.57986 6.23645 -1.194468 0.188353 1.708153
3.70662 7.77872 2.64959 0.898630 0.095575 -0.555457
1.44198 7.79894 4.31378 -2.343681 1.471075 0.588028
4.64162 5.64941 7.75865 -0.645796 2.746192 -0.932210
2.15785 5.67106 13.23510 1.677570 1.368256 -1.427332
4.03576 8.05380 9.43460 -2.435187 0.250326 1.697222
1.53598 7.93039 11.20814 -0.904042 1.723756 -1.144407
9.78451 0.59609 1.17259 -0.670335 -0.227093 -0.637159
7.24989 0.73671 6.36808 1.967525 -2.870079 1.955720
8.97459 3.01478 2.91623 1.609240 -2.445254 1.118135
6.67895 3.05765 4.67434 0.136376 1.155576 0.763045
9.96541 0.97883 7.98469 -1.181298 0.670099 -1.381919
7.57557 0.98302 13.00402 -0.052445 -0.509809 2.478622
9.22667 3.36794 9.77128 2.335557 1.029494 -1.436608
6.80036 3.40722 11.31504 1.558911 0.715789 -0.879372
9.58383 5.43020 1.26445 -1.074494 -1.342132 -1.388611
7.27533 5.69151 6.23729 -0.559959 -1.449771 -2.498648
8.88995 7.97339 2.68309 0.830248 -0.087387 0.828627
6.41550 7.94376 4.26196 0.194064 1.215173 2.761439
9.76892 5.88125 8.12460 0.407004 -0.172956 -1.137731
7.45549 5.91826 12.97609 1.428031 1.563740 -1.853676
9.20897 8.37153 9.54841 -1.817661 -0.293028 -2.132771
6.63256 8.20149 11.05904 -1.166995 -0.791056 -0.887088
4.41969 4.59168 2.47237 0.195222 0.376802 -1.719589
2.26802 2.09583 5.66236 -0.168864 1.422597 -0.981632
4.39733 2.04918 1.76238 1.409297 -2.393657 -2.239307
1.63786 4.50349 5.15001 -0.498777 -0.264107 -1.800380
2.37125 2.85948 3.05697 0.296655 0.489012 0.428875
1.03188 0.08293 0.72611 -0.249224 0.797691 0.253246
3.39343 4.73971 -0.02204 -0.261060 0.539757 0.112047
4.49301 4.96393 9.18934 -0.271116 -0.889357 0.565280
2.42920 2.33316 12.53378 0.191923 -1.036453 0.899742
4.56031 2.37456 8.39532 -0.004354 1.646439 0.595141
1.70012 4.71772 12.04760 -0.339609 -0.561495 -0.705427
2.61858 3.27849 9.97408 -0.933881 -0.083471 0.906554
0.91759 0.31341 7.00931 0.115251 0.347432 0.477170
3.58530 5.25331 6.55513 0.476530 0.233069 1.532148
4.05575 9.37531 2.33018 -0.318827 -0.769923 0.185597
1.93244 7.13870 5.75854 -0.095564 -0.072668 -1.418788
4.19709 6.99283 1.28568 0.340098 -1.951575 0.129174
1.75054 9.43429 4.45625 0.150816 -1.271927 -0.265826
2.09334 7.44153 2.88675 1.472059 -0.518267 -0.565476
0.79844 4.96799 0.76813 0.490172 -0.045655 0.207787
3.62970 10.28437 13.41153 -1.704148 0.987274 0.798402
4.15919 9.65023 9.22991 0.062985 1.777970 -1.483090
2.12242 7.11633 12.40955 1.023119 -2.554021 3.411868
4.55439 7.33143 8.06975 -0.213013 -2.145719 -0.351279
1.59620 9.43948 11.79584 0.709937 2.521028 0.949110
2.38118 7.74812 9.85473 1.416240 -0.080775 -1.613675
1.02617 5.42638 7.54818 -0.286898 -0.058631 -0.428033
3.01593 9.96253 6.82261 1.107150 0.878347 -0.165392
9.36604 4.54080 2.60504 -0.796951 1.266665 -0.727156
7.16916 2.20259 5.96794 -0.663428 3.963759 -1.480288
9.46279 2.11103 1.60180 -0.248921 1.165024 0.069315
7.23759 4.58098 4.92816 0.252138 1.463399 1.040700
7.44613 2.57297 3.33394 0.415214 0.086371 -1.483986
6.20414 0.35551 0.62437 1.816761 0.013014 -0.509605
8.51419 4.99394 0.02428 1.091215 0.343743 0.790964
9.54437 5.04782 9.52426 -0.221415 -0.971406 -0.359534
7.54347 2.45302 12.42057 -0.119010 1.717156 -0.016088
9.70127 2.57810 8.37430 0.850631 -0.453065 0.422848
7.18696 5.04259 11.64773 -0.707679 -2.945250 -0.244031
7.66736 3.04591 9.85828 -2.759661 0.630179 1.811155
6.22330 0.42183 7.55053 -1.752517 0.236713 0.900981
8.60393 5.37737 7.04899 1.518775 0.274552 0.482029
9.03440 9.46071 2.18233 -0.221380 0.957313 -0.006872
7.03975 7.16656 5.58351 0.637995 -0.852084 0.431504
9.44387 6.98671 1.50386 -0.545963 1.000955 0.395139
6.44264 9.51733 4.85160 0.275938 -1.362724 -2.110160
7.30885 7.68774 2.96538 -0.051372 -0.338834 -0.761639
6.03108 5.30667 0.43382 0.111741 -0.835763 0.475343
8.59035 10.42422 13.37290 0.077049 0.007480 -0.626610
9.45976 9.88308 9.06533 0.286765 0.887535 0.572728
7.34736 7.39999 12.26010 1.138046 -0.334690 1.681074
9.55643 7.51464 8.13676 0.295740 -0.698008 1.742632
6.51349 9.78377 11.54918 0.453392 -0.973512 -0.484539
7.53183 8.14122 9.64680 0.034748 0.185131 1.415317
6.04124 5.22004 7.16956 0.809388 0.153865 -0.004127
8.77206 0.59427 6.93351 -0.265748 -0.732549 0.321736
4.87257 3.10533 4.59485 -0.753215 -0.403945 -0.140219
5.02727 2.94448 11.23825 0.945338 0.565446 -0.157302
4.67016 7.58857 4.22857 0.039962 -7.794405 -2.981195
4.85580 7.47195 10.96943 1.046471 2.670351 1.383112
10.01211 2.69995 4.46561 -0.057978 1.925296 -0.620303
10.17592 2.81784 11.26153 1.656588 2.652785 -0.520388
9.88287 7.77919 4.20142 1.526912 0.231470 -0.483918
10.04108 7.84570 11.01980 0.085319 -0.872812 1.724076
9.88370 1.70752 4.85250 -0.144275 -0.758267 0.302526
4.76880 4.23912 4.76034 -0.481953 -1.629405 0.538349
10.07548 1.78499 11.26090 0.273987 -2.420873 -0.138164
4.46623 3.24556 12.17759 0.579583 -0.345884 -1.077176
9.78953 6.73057 4.24115 -0.221448 -2.170791 0.713144
4.30588 8.22532 4.86063 -2.378490 4.028567 4.030494
9.83594 6.74927 10.87766 0.140962 0.348768 0.667867
4.37225 7.70417 12.02302 0.666312 0.100363 -2.162332
4.47672 2.37770 5.39762 0.254106 1.567917 -1.079456
9.42946 3.43156 5.13581 1.003942 -0.890546 -0.289703
5.16132 1.84836 11.15132 -0.450852 -0.051301 0.307287
9.67176 3.11261 12.17512 -0.081960 0.543904 0.351579
4.42778 6.44426 4.80966 0.838580 3.132828 -1.889902
9.51951 8.17019 5.12752 -0.806074 0.442370 0.740017
4.70847 6.44133 10.83390 0.580605 -1.871088 0.051889
9.60675 8.21028 12.02642 0.263116 -0.551068 -1.536716
-----------------------------------------------------------------------------------
total drift: 0.012035 -0.010980 0.027945
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.0050135174 eV
energy without entropy= -810.0174326001 energy(sigma->0) = -810.00915321
d Force =-0.7447860E+00[-0.258E+01, 0.109E+01] d Energy =-0.7345265E+00-0.103E-01
d Force =-0.4521111E+01[-0.103E+02, 0.126E+01] d Ewald =-0.3240377E+01-0.128E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 831450 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 1205 -------------------------------------------
RANDOM_SEED = 599167370 832140 0
--------------------------------------- Ionic step 1206 -------------------------------------------
RANDOM_SEED = 599167370 832830 0
--------------------------------------- Ionic step 1207 -------------------------------------------
RANDOM_SEED = 599167370 833520 0
--------------------------------------- Ionic step 1208 -------------------------------------------
RANDOM_SEED = 599167370 834210 0
--------------------------------------- Ionic step 1209 -------------------------------------------
RANDOM_SEED = 599167370 834900 0
--------------------------------------- Ionic step 1210 -------------------------------------------
RANDOM_SEED = 599167370 835590 0
--------------------------------------- Ionic step 1211 -------------------------------------------
RANDOM_SEED = 599167370 836280 0
--------------------------------------- Ionic step 1212 -------------------------------------------
RANDOM_SEED = 599167370 836970 0
--------------------------------------- Ionic step 1213 -------------------------------------------
RANDOM_SEED = 599167370 837660 0
--------------------------------------- Ionic step 1214 -------------------------------------------
--------------------------------------------
Iteration 1214( 1) number of electron 512.0000044 magnetization
--------------------------------------------
Iteration 1214( 2) number of electron 512.0000044 magnetization
--------------------------------------------
Iteration 1214( 3) number of electron 512.0000044 magnetization
--------------------------------------------
Iteration 1214( 4) number of electron 511.9999675 magnetization
--------------------------------------------
Iteration 1214( 5) number of electron 511.9999677 magnetization
--------------------------------------------
Iteration 1214( 6) number of electron 511.9999674 magnetization
--------------------------------------------
Iteration 1214( 7) number of electron 511.9999673 magnetization
--------------------------------------------
Iteration 1214( 8) number of electron 511.9999674 magnetization
--------------------------------------------
Iteration 1214( 9) number of electron 511.9999674 magnetization
--------------------------------------------
Iteration 1214( 10) number of electron 511.9999674 magnetization
--------------------------------------------
Iteration 1214( 11) number of electron 511.9999674 magnetization
--------------------------------------------
Iteration 1214( 12) number of electron 511.9999674 magnetization
--------------------------------------------
Iteration 1214( 13) number of electron 511.9999674 magnetization
--------------------------------------------
Iteration 1214( 14) number of electron 511.9999674 magnetization
--------------------------------------------
Iteration 1214( 15) number of electron 511.9999674 magnetization
--------------------------------------------
Iteration 1214( 16) number of electron 511.9999674 magnetization
--------------------------------------------
Iteration 1214( 17) number of electron 511.9999674 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -11.2796753 -0.6301568 -19.8998664 3.3383278 6.0092219 3.0386878
in kB -13.1714092 -0.7358414 -23.2373075 3.8982045 7.0170389 3.5483115
external PRESSURE = -12.3815194 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.19 kB
total pressure = -5.19 kB
Total+kin. -4.770 6.404 -17.208 3.050 7.042 2.879
energy-cutoff : 400.00
volume of cell : 1372.07
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69131 0.53804 1.22615 1.858211 -1.429331 -1.855844
2.24936 0.49776 6.24464 -0.600529 3.376138 0.264097
4.07339 3.08303 2.93906 -2.081831 -0.212129 -1.134465
1.44666 2.92650 4.45009 2.378343 1.836064 2.374558
4.78300 0.82452 8.12257 -0.614081 0.616700 -0.581684
2.50026 0.86585 13.16559 -0.323778 0.354976 1.789902
4.20189 3.32585 9.64235 -1.637551 0.472173 -0.678276
1.69982 3.20827 11.35948 -1.249156 2.349090 -1.546526
4.53164 5.38880 1.04937 0.528396 -0.492617 -1.660391
2.03506 5.52185 6.25679 -0.216923 0.032287 -1.355136
3.71887 7.79539 2.64212 1.753030 -0.655359 0.462319
1.39553 7.85773 4.28559 0.131091 -0.239699 1.375521
4.62926 5.63353 7.70057 -0.618144 -0.056024 3.029031
2.21341 5.64241 13.27706 -1.547602 -1.363019 -1.166239
3.96845 8.02086 9.43845 2.326334 -0.310082 -1.704432
1.52281 7.97323 11.27492 0.782863 -2.574951 -0.068151
9.77277 0.59341 1.07137 -1.087559 0.802581 1.365841
7.28319 0.75653 6.27937 0.514633 -0.690778 1.343263
9.08256 2.94254 2.97776 -2.324765 1.995800 -3.514941
6.68036 3.04416 4.60086 1.399329 0.970992 0.376519
9.87238 1.03394 7.99406 1.883897 -4.385180 -0.995531
7.56934 0.95722 13.01025 0.149244 0.052298 -2.075850
9.26963 3.35617 9.69444 -1.135290 1.092056 0.283229
6.81896 3.35964 11.18941 1.126934 -1.463094 1.365348
9.46248 5.33840 1.15824 1.364750 0.625328 0.686291
7.29330 5.57816 6.12513 0.365231 0.382554 3.132925
8.94355 7.88842 2.68669 -2.300731 1.341443 1.637157
6.42638 7.97695 4.31837 -1.289415 -0.113122 -0.412934
9.85266 5.73725 8.06031 -2.278645 2.163343 -0.159109
7.43720 5.96188 12.86162 0.518704 -3.119022 2.606931
9.11816 8.29257 9.39260 1.041055 -0.955789 1.361392
6.65476 8.11671 11.04508 0.169090 1.247841 -0.307083
4.44186 4.60365 2.44596 -0.149592 -0.592068 0.152353
2.21059 2.10217 5.68015 -0.469689 -0.971925 -0.199375
4.48175 2.02550 1.73156 0.230220 1.558946 0.535093
1.52106 4.53406 5.08030 -0.170350 -0.888543 -1.006077
2.39953 2.88721 3.11912 0.812617 0.089610 -0.353430
1.06934 0.23720 0.73565 0.210867 0.446910 -0.837359
3.39135 4.80156 -0.02245 2.026404 -0.471884 1.336508
4.48578 4.88111 9.24861 -0.290148 0.717844 -1.191187
2.40423 2.27616 12.41709 0.735381 -0.975287 1.098728
4.58009 2.48418 8.28403 0.541311 -2.013726 0.569003
1.75211 4.71083 12.00691 0.277635 -0.540379 -0.024392
2.53630 3.19589 9.93435 0.390515 -0.379511 0.288727
0.92404 0.31079 7.15741 0.261073 0.424425 0.346276
3.56119 5.00237 6.64160 -0.757899 1.042135 0.055974
4.00028 9.33353 2.22265 -0.103881 -0.073886 0.646341
1.94638 7.10828 5.72478 -0.094008 -0.946814 -0.875590
4.18409 6.92825 1.31136 -0.040618 0.841724 0.615736
1.79696 9.41041 4.58413 0.316003 -0.275475 -0.192365
2.16686 7.42303 2.89560 -1.355260 0.020802 0.542069
0.76357 4.92268 0.75556 -0.207107 -0.089695 0.376828
3.66174 0.13803 0.03501 -0.244260 0.143226 0.053374
4.21643 9.63140 9.17670 -0.065619 0.189563 0.536613
2.20716 7.05524 12.60494 -0.970285 3.736883 -2.613532
4.34583 7.26306 7.96055 0.029580 -0.932063 0.544645
1.67821 9.42937 11.90269 -0.103001 0.143125 -1.372453
2.48769 7.72190 9.84053 -3.852183 0.177556 2.387589
1.01265 5.37079 7.50321 2.239550 -0.590860 -0.061425
3.56712 0.40662 7.15071 -0.332691 -0.730427 -0.528443
9.27249 4.60155 2.62116 -0.784851 -1.214657 -0.780485
7.23147 2.32875 5.96190 -0.424930 -0.382081 -0.128220
9.38821 2.18435 1.57403 1.026393 -1.977908 -1.136142
7.36391 4.53836 4.92521 -0.977708 -0.259855 -1.019748
7.51212 2.52002 3.30322 -0.358973 0.264557 -0.288991
6.17232 0.14242 0.46316 -2.453295 0.618547 2.933137
8.90680 5.55543 13.53158 -0.444586 0.097036 -0.052798
9.46349 4.99509 9.41832 0.366554 -1.741270 0.919189
7.47263 2.48223 12.45654 0.019212 0.107535 -0.453989
9.81661 2.53639 8.38969 -0.013232 2.104562 0.423311
7.07279 4.86073 11.73827 -0.226557 0.699106 -0.613657
7.60061 3.10473 9.77140 1.207553 0.130952 0.231341
5.65106 10.08905 7.08095 0.962568 0.493882 0.002820
8.71565 5.42073 6.99584 -2.193705 -0.893274 -2.593617
9.02836 9.40804 2.12665 0.159847 0.964890 -0.462326
7.09634 7.10045 5.51437 0.493081 -1.260495 1.606115
9.33481 6.95615 1.50849 0.728556 -2.376825 -2.129552
6.52537 9.57751 4.69571 0.543920 -0.069747 -0.123854
7.26805 7.64266 2.95196 0.702372 0.299872 0.352796
6.08124 5.23801 0.47165 -1.242171 0.253644 -0.315795
9.11472 0.73150 13.50189 0.733654 0.005784 0.595276
9.43224 9.83532 9.10119 -0.273387 1.769864 -0.919817
7.51355 7.38388 12.24562 -0.488271 1.590317 -0.471661
9.54850 7.33579 8.19326 0.834545 0.186401 -0.379812
6.66912 9.69195 11.47231 0.412835 0.724613 0.835360
7.55153 8.07877 9.68003 -1.237311 -0.444261 -0.051522
6.08972 5.09164 7.35091 2.612631 1.488528 -3.077222
8.81998 0.53736 6.87410 -2.109447 -0.105669 -0.183981
4.88363 3.03555 4.50984 0.280674 0.459481 1.989147
5.10371 2.84868 11.14373 0.516963 2.915819 -2.248507
4.60180 7.42873 4.30533 3.293418 -0.384047 -5.069754
5.00546 7.39506 10.79392 -0.214286 0.793170 2.470258
9.99572 2.66357 4.37204 1.466253 -0.313933 2.776375
10.14331 2.95749 11.23724 2.953299 -4.049183 0.039140
9.87674 7.81322 4.26946 1.377905 -1.907879 -2.313422
10.02327 7.72852 10.92997 -0.310169 0.214784 1.986717
9.91155 1.62164 4.63746 -0.124385 -0.734600 0.310314
4.66706 4.01533 5.05390 -0.125229 -0.767892 -0.731977
10.44384 1.70240 11.38609 -1.457426 2.920623 -0.904180
4.73838 3.57620 11.81866 -0.853234 1.291752 1.260729
9.92715 6.81243 4.68463 -0.582770 -1.093838 -0.199884
4.05598 7.85293 5.04056 -1.633792 0.983966 2.902664
9.96072 6.59019 11.05768 -0.167588 1.317890 -0.251707
4.38233 7.49014 11.76734 0.748537 0.704276 -1.063296
4.47583 2.33182 5.25087 0.035845 -0.264902 -0.304669
9.52788 3.27394 5.18719 0.269664 -0.391627 -0.338540
4.82948 1.98800 11.58757 -0.523516 -3.459376 1.169471
9.72224 3.15492 12.20684 -0.531529 0.566439 0.391814
4.78572 6.35548 4.27119 -0.679547 -0.468774 0.564670
9.31957 8.27787 4.98916 -1.136360 1.970590 2.204985
5.13542 6.34065 10.93397 0.074093 -1.109069 -1.002651
9.33906 8.20323 11.79676 1.860030 -0.985962 -1.438322
-----------------------------------------------------------------------------------
total drift: -0.038153 -0.006567 -0.016510
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.2188503449 eV
energy without entropy= -810.3025446868 energy(sigma->0) = -810.24674846
d Force = 0.1053200E+01[-0.147E+02, 0.168E+02] d Energy = 0.2138368E+00 0.839E+00
d Force =-0.2121259E+02[-0.111E+02,-0.313E+02] d Ewald =-0.8285313E+01-0.129E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 838350 0
maximum distance moved by ions : 0.16E-01
--------------------------------------- Ionic step 1215 -------------------------------------------
RANDOM_SEED = 599167370 839040 0
--------------------------------------- Ionic step 1216 -------------------------------------------
RANDOM_SEED = 599167370 839730 0
--------------------------------------- Ionic step 1217 -------------------------------------------
RANDOM_SEED = 599167370 840420 0
--------------------------------------- Ionic step 1218 -------------------------------------------
RANDOM_SEED = 599167370 841110 0
--------------------------------------- Ionic step 1219 -------------------------------------------
RANDOM_SEED = 599167370 841800 0
--------------------------------------- Ionic step 1220 -------------------------------------------
RANDOM_SEED = 599167370 842490 0
--------------------------------------- Ionic step 1221 -------------------------------------------
RANDOM_SEED = 599167370 843180 0
--------------------------------------- Ionic step 1222 -------------------------------------------
RANDOM_SEED = 599167370 843870 0
--------------------------------------- Ionic step 1223 -------------------------------------------
RANDOM_SEED = 599167370 844560 0
--------------------------------------- Ionic step 1224 -------------------------------------------
RANDOM_SEED = 599167370 845250 0
--------------------------------------- Ionic step 1225 -------------------------------------------
RANDOM_SEED = 599167370 845940 0
--------------------------------------- Ionic step 1226 -------------------------------------------
RANDOM_SEED = 599167370 846630 0
--------------------------------------- Ionic step 1227 -------------------------------------------
RANDOM_SEED = 599167370 847320 0
--------------------------------------- Ionic step 1228 -------------------------------------------
RANDOM_SEED = 599167370 848010 0
--------------------------------------- Ionic step 1229 -------------------------------------------
RANDOM_SEED = 599167370 848700 0
--------------------------------------- Ionic step 1230 -------------------------------------------
RANDOM_SEED = 599167370 849390 0
--------------------------------------- Ionic step 1231 -------------------------------------------
--------------------------------------------
Iteration 1231( 1) number of electron 511.9999674 magnetization
--------------------------------------------
Iteration 1231( 2) number of electron 511.9999674 magnetization
--------------------------------------------
Iteration 1231( 3) number of electron 511.9999674 magnetization
--------------------------------------------
Iteration 1231( 4) number of electron 511.9999961 magnetization
--------------------------------------------
Iteration 1231( 5) number of electron 511.9999959 magnetization
--------------------------------------------
Iteration 1231( 6) number of electron 511.9999955 magnetization
--------------------------------------------
Iteration 1231( 7) number of electron 511.9999957 magnetization
--------------------------------------------
Iteration 1231( 8) number of electron 511.9999956 magnetization
--------------------------------------------
Iteration 1231( 9) number of electron 511.9999957 magnetization
--------------------------------------------
Iteration 1231( 10) number of electron 511.9999957 magnetization
--------------------------------------------
Iteration 1231( 11) number of electron 511.9999957 magnetization
--------------------------------------------
Iteration 1231( 12) number of electron 511.9999957 magnetization
--------------------------------------------
Iteration 1231( 13) number of electron 511.9999957 magnetization
--------------------------------------------
Iteration 1231( 14) number of electron 511.9999957 magnetization
--------------------------------------------
Iteration 1231( 15) number of electron 511.9999957 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -0.2982623 4.7744362 -1.4558271 1.7767367 -6.7013481 -6.3432081
in kB -0.3486782 5.5814693 -1.7019086 2.0770623 -7.8340912 -7.4154141
external PRESSURE = 1.1769608 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.38 kB
total pressure = 7.55 kB
Total+kin. 5.846 11.462 5.352 1.104 -9.239 -8.012
energy-cutoff : 400.00
volume of cell : 1370.52
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74864 0.53221 1.26012 0.278784 1.156035 -3.623244
2.23754 0.72091 6.32955 0.479108 0.095019 1.425646
4.09365 3.06359 2.94193 -0.064453 -1.167733 -0.216427
1.52173 2.93135 4.51276 -0.381906 2.354368 -1.177256
4.83793 0.71202 8.08862 -1.282604 1.575681 -0.342532
2.42416 0.87681 13.10743 0.486775 -0.429943 1.770634
4.03782 3.24994 9.55384 1.930132 0.674551 0.396992
1.63984 3.18767 11.21611 1.687755 0.775054 1.199299
4.57059 5.31536 1.01730 -1.403236 -0.888946 -2.026045
1.99287 5.39509 6.24149 -0.448133 -0.498750 -0.945257
3.72651 7.70694 2.56996 1.252424 2.688283 1.434348
1.29282 7.89225 4.39072 0.885792 -0.481863 0.095785
4.60109 5.56920 7.74592 -2.484115 1.054602 0.658003
2.19022 5.60245 13.19060 0.794409 -0.564295 -1.794219
4.05249 7.93170 9.41967 -1.166830 0.286447 -0.867394
1.62978 7.90055 11.32151 -0.934449 0.214842 -1.211634
9.66963 0.56200 1.06941 -0.528312 0.537721 1.808342
7.27420 0.77055 6.26505 0.287627 -1.548075 1.016964
9.03282 2.93742 2.85305 -0.921298 -0.863643 0.370522
6.74973 3.24802 4.71900 -1.350830 -2.540892 -2.732543
9.85402 0.90420 8.01730 1.767119 0.240529 2.577114
7.52158 0.89636 12.96530 1.165140 -0.234345 -1.894398
9.33656 3.30743 9.67461 -3.195902 1.733234 0.423507
6.70961 3.29168 11.21050 1.403748 0.715912 -0.674711
9.52557 5.31423 1.10640 -0.253393 2.226016 -0.495182
7.24400 5.71657 6.12060 2.198186 -0.327340 3.116294
8.80880 7.89733 2.69487 0.103413 0.526867 -0.056058
6.42875 7.98907 4.34903 -1.035019 2.994644 1.309880
9.77795 5.76481 7.90926 2.232770 1.034838 -0.862697
7.50619 5.85727 12.87916 -0.211635 -0.524370 -0.314662
9.14703 8.29203 9.53670 1.759596 -2.344331 -0.810374
6.73704 8.05408 10.95798 -0.339334 1.670157 3.224463
4.38191 4.55587 2.41192 0.540272 0.655691 0.446566
2.31145 2.22102 5.70015 0.301524 -1.372935 1.360981
4.67955 2.17895 1.67297 0.191323 -2.216311 -0.211805
1.31639 4.49403 5.07032 0.880807 -1.594655 -1.039768
2.46103 2.94697 3.13774 -0.508129 -0.458302 0.418292
0.91093 0.32878 0.57666 1.109990 -0.280236 -0.495423
3.37290 4.73383 -0.07542 2.009548 0.291275 1.612952
4.41686 4.79174 9.15394 0.113626 0.286181 -0.465842
2.46142 2.25399 12.35071 -1.125378 2.034917 -2.092249
4.76667 2.31790 8.42054 -0.453256 -0.303194 0.061142
1.84065 4.70167 11.86422 -0.369481 -0.518019 -0.152508
2.44537 3.19112 9.74206 -1.582147 -0.753449 0.896832
1.06094 0.45787 7.42020 -0.274746 -0.124094 -0.613008
3.52125 5.02739 6.64872 0.258873 -0.250081 -0.474582
4.12491 9.32629 2.23851 -1.004042 -1.475517 1.194860
1.79951 6.79408 5.51555 0.564087 2.637403 -0.290064
4.26937 6.84687 1.34032 -0.674996 0.902498 -0.293252
1.73792 9.43185 4.87495 -0.848461 -1.838911 -1.666797
2.16579 7.55212 2.96596 -1.355797 0.256519 0.629707
0.79540 4.86609 0.68454 -0.227486 0.093249 0.812681
3.53597 0.32279 0.12758 0.967720 -0.518127 1.123027
4.27946 9.54598 9.12032 -0.098971 -1.490795 2.067958
2.18262 7.10075 12.59952 0.345943 0.134650 0.579916
4.16589 7.15623 7.95734 0.681746 -0.190763 0.753787
1.73185 9.42534 11.83111 0.081255 0.663822 -0.419570
2.50386 7.71446 9.93589 -0.513354 0.144471 0.407763
1.05633 5.18957 7.50386 -0.558757 0.576440 0.743630
3.57532 0.41415 7.15958 -0.306180 -0.157444 -0.636332
9.22998 4.46682 2.41933 -0.220611 1.326418 0.446741
7.17547 2.31806 5.96670 0.888261 1.455007 0.699820
9.32615 2.14853 1.44619 0.252986 -0.993733 0.355005
7.16724 4.79856 4.85879 -0.618799 -1.527740 -1.602967
7.46726 2.65423 3.33518 0.527227 0.693170 0.058909
5.66827 9.67650 0.13209 -3.225953 1.446665 2.918197
8.96658 5.42672 13.50008 -0.604557 0.175464 0.005663
9.65568 4.92550 9.21261 -1.583724 -3.246969 3.654114
7.44526 2.42692 12.36946 0.083738 -1.082912 1.494956
9.95314 2.46841 8.47343 -0.400016 -0.668098 -1.336311
7.03186 4.85348 11.67155 0.046023 0.335680 0.331594
7.58638 3.02959 9.82980 2.192574 0.690760 -0.427527
5.67288 10.06331 7.07808 1.630706 -0.168455 -0.654503
8.77701 5.31517 6.75294 -2.780470 0.520174 -1.358248
8.99516 9.44642 2.22204 0.471662 0.752312 -0.583772
7.07977 7.18034 5.59918 0.241273 2.015058 0.116523
9.25572 6.99668 1.41796 0.430843 -2.711739 -0.407592
6.49721 9.66459 4.67873 1.031294 -1.144628 0.101948
7.20478 7.74372 3.03401 2.086433 -0.956064 -2.686842
6.03727 5.33826 0.36256 -0.129918 -0.889087 0.403419
8.52979 10.33098 13.40133 -0.952136 0.078970 -1.504531
9.19953 9.86651 9.25128 1.044613 1.056852 -1.536869
7.60953 7.36290 12.30464 -1.251142 0.527882 -1.884581
9.70508 7.35160 8.20164 -0.671795 1.557015 1.187456
6.77910 9.67975 11.39888 0.229865 -0.683551 0.058297
7.54756 8.01173 9.55382 -1.074099 -1.241279 0.415550
6.06057 5.46476 7.19596 1.955570 -0.643572 -0.516154
8.70652 0.46200 7.05829 -1.829672 -0.240804 -2.082916
4.93230 2.75827 4.52751 1.284473 4.716142 -0.429256
4.95258 2.87620 11.09808 0.285611 1.771316 -0.342585
4.73421 7.60697 4.10112 -1.160525 -1.764392 1.564637
5.00899 7.34682 10.83947 1.248118 3.418887 -0.589109
10.01373 2.63093 4.38461 0.585229 -1.666647 -0.873766
10.15408 2.81274 11.21792 2.434691 -2.798554 -0.925070
9.72285 7.65691 4.28633 2.021278 0.210834 -2.533683
10.09170 7.70244 11.05814 -0.696066 -1.805835 0.934829
9.81126 1.55598 4.60091 0.213125 0.346720 0.066177
4.53981 3.56166 5.21925 -0.355820 -0.524199 -0.366223
10.44394 1.62541 11.34364 -1.355365 2.415365 -0.791369
4.53236 3.19772 12.04290 -0.388756 0.038569 0.306496
9.83384 6.61647 4.51608 -0.424427 -1.031930 0.337258
4.27026 8.11268 4.99937 -0.173809 -0.560330 -0.730184
9.98189 6.51014 11.17177 0.192004 2.267657 -0.714268
4.24589 7.37789 11.59243 0.092529 0.748121 1.275010
4.76194 1.89268 5.03442 -0.470130 -2.798000 1.166840
9.68902 3.23747 5.22140 -0.666279 0.226803 0.299184
5.01515 1.83863 11.05404 -0.113158 -2.497347 0.394137
9.85982 3.10785 12.18259 -0.966448 0.711517 1.317803
4.84931 6.52277 4.37101 -0.735921 0.166290 0.075574
9.19360 8.17014 5.02217 -0.802341 0.892342 1.680247
5.24892 6.37537 10.85416 0.685644 -4.282165 -0.633559
9.57800 8.01627 12.03418 0.664874 0.077552 -1.226847
-----------------------------------------------------------------------------------
total drift: 0.025571 -0.013931 -0.030298
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.5406941930 eV
energy without entropy= -810.6110281189 energy(sigma->0) = -810.56413883
d Force = 0.2204033E+00[-0.121E+02, 0.126E+02] d Energy = 0.3218438E+00-0.101E+00
d Force =-0.1194231E+03[-0.934E+02,-0.145E+03] d Ewald =-0.1079152E+03-0.115E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 850080 0
maximum distance moved by ions : 0.16E-01
--------------------------------------- Ionic step 1232 -------------------------------------------
RANDOM_SEED = 599167370 850770 0
--------------------------------------- Ionic step 1233 -------------------------------------------
RANDOM_SEED = 599167370 851460 0
--------------------------------------- Ionic step 1234 -------------------------------------------
RANDOM_SEED = 599167370 852150 0
--------------------------------------- Ionic step 1235 -------------------------------------------
RANDOM_SEED = 599167370 852840 0
--------------------------------------- Ionic step 1236 -------------------------------------------
RANDOM_SEED = 599167370 853530 0
--------------------------------------- Ionic step 1237 -------------------------------------------
RANDOM_SEED = 599167370 854220 0
--------------------------------------- Ionic step 1238 -------------------------------------------
RANDOM_SEED = 599167370 854910 0
--------------------------------------- Ionic step 1239 -------------------------------------------
RANDOM_SEED = 599167370 855600 0
--------------------------------------- Ionic step 1240 -------------------------------------------
RANDOM_SEED = 599167370 856290 0
--------------------------------------- Ionic step 1241 -------------------------------------------
--------------------------------------------
Iteration 1241( 1) number of electron 511.9999957 magnetization
--------------------------------------------
Iteration 1241( 2) number of electron 511.9999957 magnetization
--------------------------------------------
Iteration 1241( 3) number of electron 511.9999957 magnetization
--------------------------------------------
Iteration 1241( 4) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 1241( 5) number of electron 512.0000071 magnetization
--------------------------------------------
Iteration 1241( 6) number of electron 512.0000072 magnetization
--------------------------------------------
Iteration 1241( 7) number of electron 512.0000074 magnetization
--------------------------------------------
Iteration 1241( 8) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 1241( 9) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 1241( 10) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 1241( 11) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 1241( 12) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 1241( 13) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 1241( 14) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 1241( 15) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 1241( 16) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 1241( 17) number of electron 512.0000073 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -1.4551703 -11.8592659 -8.3761060 -4.5815506 11.6077144 -3.3089307
in kB -1.6992250 -13.8482494 -9.7809094 -5.3499479 13.5545089 -3.8638899
external PRESSURE = -8.4427946 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.39 kB
total pressure = -2.06 kB
Total+kin. 4.954 -7.396 -3.727 -5.251 13.121 -4.414
energy-cutoff : 400.00
volume of cell : 1372.06
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71857 0.56371 1.21676 -0.090238 -0.697068 -0.651944
2.25804 0.69123 6.39334 -1.285246 -1.064177 -0.811497
4.17489 3.04215 2.90682 -1.612788 0.946231 -1.348151
1.49748 2.91781 4.49713 1.054197 0.472060 0.167991
4.84044 0.69781 8.07972 -1.314079 -0.188298 2.048343
2.46586 0.87348 13.05559 -0.179856 3.794787 4.241028
4.03654 3.20740 9.43867 -0.243045 2.853269 3.635694
1.68228 3.25852 11.29709 -1.098087 -0.625926 -2.232998
4.54636 5.31402 1.03033 -0.445112 2.951410 -0.295512
1.93796 5.40464 6.19065 2.280021 0.864992 -0.321658
3.75473 7.73737 2.73212 0.233270 0.870144 -2.830216
1.30485 7.91666 4.36502 -2.140597 -1.938852 2.040054
4.49784 5.65783 7.77196 1.301764 -0.284275 -0.516827
2.20039 5.62193 13.13112 1.521327 0.191680 0.865010
4.01079 7.94095 9.53234 1.110878 0.002994 -2.390339
1.66461 7.87768 11.30048 -1.214592 1.654173 2.851702
9.60847 0.67545 1.10241 1.549688 1.520122 0.374477
7.26722 0.79425 6.28573 0.297910 0.705556 1.385638
8.96743 2.98647 2.75235 1.041049 2.965972 1.541326
6.71334 3.22049 4.65712 0.060984 2.131973 1.062005
9.85830 0.86460 8.04234 -0.291023 1.743470 0.842161
7.49257 0.91796 12.97503 0.779937 -3.297901 0.987401
9.26272 3.30358 9.61441 1.653722 -0.611297 1.078486
6.79035 3.28927 11.23161 0.593308 -0.161760 -0.095028
9.53019 5.43135 1.07214 0.739574 -0.871262 1.337936
7.22186 5.75428 6.24758 -1.351985 1.916382 -2.740013
8.80543 8.01979 2.67318 0.313621 -0.748580 -1.191666
6.46199 8.11383 4.34881 -1.137734 -2.751714 -0.312076
9.80764 5.79102 7.94727 -0.450591 -0.363446 1.245084
7.53452 5.81673 12.93486 -3.101582 1.095354 -0.305793
9.27913 8.27391 9.46482 -3.054286 0.805770 2.094364
6.77768 8.05418 11.01127 1.317397 1.801925 -3.369093
4.44004 4.62004 2.46414 0.062374 -1.202647 0.716560
2.34203 2.16974 5.74534 -0.697137 -0.036099 -0.422852
4.65671 2.17830 1.55250 -0.133614 -0.388571 1.301574
1.44487 4.48910 4.97701 -0.255761 -0.459533 0.042392
2.51484 2.99536 3.21836 0.562811 -1.034640 -0.756288
0.84242 0.42014 0.48603 1.167331 -0.095191 -0.669067
3.43354 4.74331 -0.01380 -1.356163 -0.450848 -0.866489
4.49686 4.79422 9.11882 -1.178222 -1.048649 0.843054
2.53796 2.34487 12.28431 0.338825 -1.038872 1.239025
4.78101 2.30981 8.40422 0.221400 -2.200437 -2.279570
1.77860 4.83210 11.72843 0.432819 0.373785 1.337873
2.37454 3.15785 9.73941 1.285676 -0.175499 0.409552
1.02926 0.54388 7.43363 1.388554 -0.921386 -1.061907
3.58548 4.98995 6.63108 -3.095722 0.412563 -1.293222
4.18447 9.31226 2.22918 -0.861155 -0.452718 1.782945
1.85560 6.91812 5.57152 0.243072 -0.535676 0.699347
4.20555 6.95464 1.31872 -0.610105 -1.254936 1.070106
1.54564 9.35267 4.94676 0.513881 3.034500 1.072814
2.08378 7.68357 3.04157 2.970616 -0.463811 -2.953220
0.82596 4.78857 0.71132 0.126631 0.956122 -1.192026
3.52912 0.22718 0.19276 -1.656358 -0.077332 -0.851843
4.22887 9.51432 9.20570 0.136632 1.123683 0.034738
2.32565 7.20050 12.67933 -0.851658 -0.538276 -0.822604
4.21633 7.22019 7.96001 -0.744991 1.211983 2.445042
1.81587 9.51132 11.82774 -0.705905 -4.091364 -3.563778
2.47157 7.66543 9.94932 -0.153082 -0.289532 -0.566595
1.05417 5.23080 7.53257 0.225290 0.030467 -0.458737
3.08066 10.05599 6.99692 0.386939 -0.093134 -0.656113
9.21172 4.62681 2.45574 -0.426847 -0.942145 0.103595
7.19563 2.46298 6.05940 0.394050 -1.758373 -0.501921
9.20912 2.32484 1.35051 0.814397 -3.112298 -1.355594
7.03933 4.86844 4.85231 -0.206717 -1.240255 0.657892
7.50442 2.70590 3.35759 -0.920998 -0.401673 -0.661516
5.54859 9.82448 0.15775 0.335913 0.676778 0.082064
8.93517 5.42422 13.55048 1.106110 0.440883 0.141864
9.65120 4.84615 9.34792 -0.484715 2.438214 -1.732701
7.50249 2.36073 12.41952 -0.692018 2.655535 -1.135863
9.88268 2.45294 8.38634 -1.011432 0.487182 -0.522411
7.18539 4.79311 11.72188 -0.447217 0.304737 0.336077
7.69969 3.06289 9.86380 -1.582598 -0.177555 0.053946
5.73630 10.09601 7.20095 1.028600 -0.024174 -1.022647
8.68183 5.42594 6.78758 1.758581 0.119693 1.505901
9.03574 9.59836 2.28166 0.372715 0.307399 -0.363549
7.11395 7.36947 5.66782 0.535042 -1.472389 0.416747
9.27591 6.98215 1.45369 0.004053 0.717890 -0.482219
6.39693 9.65557 4.75159 1.117780 2.576381 0.311344
7.19834 7.82898 2.89141 -0.246666 0.246246 0.961470
6.07307 5.35300 0.48499 0.792404 -0.977148 -1.247770
8.11985 9.85307 -0.15118 -2.086119 -0.809183 -2.075320
9.24799 9.91960 9.26080 1.130262 -1.359336 0.004585
7.42976 7.30341 12.20915 1.983375 -2.346455 2.855961
9.79335 7.43852 8.22040 0.558929 -1.893166 -1.489697
6.87152 9.63845 11.48226 -0.451731 0.109031 0.246390
7.59733 8.03067 9.54697 0.911051 -0.728350 1.227693
6.04121 5.52586 7.29078 0.778925 -0.276623 -0.129971
8.64772 0.43582 7.10216 -0.530818 -0.189582 -1.845418
4.96875 2.83550 4.48313 -0.158512 1.671038 0.108131
5.01697 2.85482 11.03639 1.809937 3.319503 -3.843994
4.69278 7.53112 4.25805 -0.112010 0.937669 0.464335
5.15889 7.37004 10.82692 -1.115760 1.162175 -0.884854
9.98720 2.62414 4.24704 0.086158 -1.644690 0.750717
10.19067 2.77171 11.16516 -0.306795 -0.001710 0.079478
9.75478 7.64714 4.13763 1.854198 -0.569226 0.677605
10.11070 7.69354 11.01689 -0.357008 -3.029211 0.611881
9.67052 1.60513 4.65255 0.802847 0.681896 -0.741457
4.28918 3.35615 5.18612 0.556437 0.162995 -0.047610
10.14983 1.64925 11.13617 0.339320 0.694949 -0.023301
4.45110 3.23703 11.76648 -1.813261 1.767325 3.350495
9.85985 6.58524 4.44092 -0.581471 -0.010466 -0.628109
4.14704 8.40111 4.72728 0.387054 -0.569352 0.441772
9.85484 6.46023 11.12363 1.145025 2.842571 -0.971525
4.97364 7.93606 11.72705 -1.586739 0.304446 1.116667
4.94887 1.85899 4.80628 -0.332043 -2.825880 0.633835
9.50652 3.24550 5.01631 0.029447 0.460209 0.032556
4.99862 1.87780 11.17513 -0.160896 -5.056499 0.632471
9.55102 3.03480 12.03742 0.627632 0.167428 -0.210955
4.54219 6.65939 4.90031 -0.201005 -0.084502 -0.235645
9.32749 8.09237 5.00721 -0.655971 0.644495 0.956033
4.92642 6.35579 11.02088 0.324617 -1.321196 0.369026
9.49996 7.90437 11.90456 0.265149 0.978176 0.069656
-----------------------------------------------------------------------------------
total drift: -0.018549 0.031066 0.012740
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.0525536473 eV
energy without entropy= -810.1201619874 energy(sigma->0) = -810.07508976
d Force =-0.8583381E+00[-0.143E+02, 0.126E+02] d Energy =-0.4881405E+00-0.370E+00
d Force = 0.5908556E+02[ 0.511E+02, 0.671E+02] d Ewald = 0.5606952E+02 0.302E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 856980 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 1242 -------------------------------------------
RANDOM_SEED = 599167370 857670 0
--------------------------------------- Ionic step 1243 -------------------------------------------
RANDOM_SEED = 599167370 858360 0
--------------------------------------- Ionic step 1244 -------------------------------------------
RANDOM_SEED = 599167370 859050 0
--------------------------------------- Ionic step 1245 -------------------------------------------
RANDOM_SEED = 599167370 859740 0
--------------------------------------- Ionic step 1246 -------------------------------------------
RANDOM_SEED = 599167370 860430 0
--------------------------------------- Ionic step 1247 -------------------------------------------
RANDOM_SEED = 599167370 861120 0
--------------------------------------- Ionic step 1248 -------------------------------------------
RANDOM_SEED = 599167370 861810 0
--------------------------------------- Ionic step 1249 -------------------------------------------
RANDOM_SEED = 599167370 862500 0
--------------------------------------- Ionic step 1250 -------------------------------------------
RANDOM_SEED = 599167370 863190 0
--------------------------------------- Ionic step 1251 -------------------------------------------
RANDOM_SEED = 599167370 863880 0
--------------------------------------- Ionic step 1252 -------------------------------------------
RANDOM_SEED = 599167370 864570 0
--------------------------------------- Ionic step 1253 -------------------------------------------
RANDOM_SEED = 599167370 865260 0
--------------------------------------- Ionic step 1254 -------------------------------------------
RANDOM_SEED = 599167370 865950 0
--------------------------------------- Ionic step 1255 -------------------------------------------
RANDOM_SEED = 599167370 866640 0
--------------------------------------- Ionic step 1256 -------------------------------------------
RANDOM_SEED = 599167370 867330 0
--------------------------------------- Ionic step 1257 -------------------------------------------
RANDOM_SEED = 599167370 868020 0
--------------------------------------- Ionic step 1258 -------------------------------------------
RANDOM_SEED = 599167370 868710 0
--------------------------------------- Ionic step 1259 -------------------------------------------
RANDOM_SEED = 599167370 869400 0
--------------------------------------- Ionic step 1260 -------------------------------------------
RANDOM_SEED = 599167370 870090 0
--------------------------------------- Ionic step 1261 -------------------------------------------
RANDOM_SEED = 599167370 870780 0
--------------------------------------- Ionic step 1262 -------------------------------------------
RANDOM_SEED = 599167370 871470 0
--------------------------------------- Ionic step 1263 -------------------------------------------
RANDOM_SEED = 599167370 872160 0
--------------------------------------- Ionic step 1264 -------------------------------------------
RANDOM_SEED = 599167370 872850 0
--------------------------------------- Ionic step 1265 -------------------------------------------
RANDOM_SEED = 599167370 873540 0
--------------------------------------- Ionic step 1266 -------------------------------------------
--------------------------------------------
Iteration 1266( 1) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 1266( 2) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 1266( 3) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 1266( 4) number of electron 511.9999939 magnetization
--------------------------------------------
Iteration 1266( 5) number of electron 511.9999943 magnetization
--------------------------------------------
Iteration 1266( 6) number of electron 511.9999945 magnetization
--------------------------------------------
Iteration 1266( 7) number of electron 511.9999943 magnetization
--------------------------------------------
Iteration 1266( 8) number of electron 511.9999944 magnetization
--------------------------------------------
Iteration 1266( 9) number of electron 511.9999944 magnetization
--------------------------------------------
Iteration 1266( 10) number of electron 511.9999944 magnetization
--------------------------------------------
Iteration 1266( 11) number of electron 511.9999944 magnetization
--------------------------------------------
Iteration 1266( 12) number of electron 511.9999944 magnetization
--------------------------------------------
Iteration 1266( 13) number of electron 511.9999944 magnetization
--------------------------------------------
Iteration 1266( 14) number of electron 511.9999944 magnetization
--------------------------------------------
Iteration 1266( 15) number of electron 511.9999944 magnetization
--------------------------------------------
Iteration 1266( 16) number of electron 511.9999944 magnetization
--------------------------------------------
Iteration 1266( 17) number of electron 511.9999944 magnetization
--------------------------------------------
Iteration 1266( 18) number of electron 511.9999944 magnetization
--------------------------------------------
Iteration 1266( 19) number of electron 511.9999944 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 24.4480859 -10.4246664 -8.6072151 0.6954657 4.3184611 -8.4745855
in kB 28.5471462 -12.1725061 -10.0503340 0.8120701 5.0425109 -9.8954672
external PRESSURE = 2.1081020 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.17 kB
total pressure = 9.28 kB
Total+kin. 36.215 -4.866 -3.517 1.503 4.544 -9.838
energy-cutoff : 400.00
volume of cell : 1372.12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59906 0.58415 1.20289 0.783763 -0.032416 0.494049
2.21536 0.65915 6.26204 2.974775 2.800448 -0.935636
4.08876 3.11126 2.87938 1.128804 -1.642639 0.765574
1.57816 2.97113 4.40033 -0.681676 -1.784304 -0.127761
4.78352 0.77387 8.02761 -0.382510 0.690739 0.162935
2.41298 0.87276 13.07176 0.040541 1.879011 0.265442
4.13887 3.30005 9.59784 2.333402 0.574862 0.113289
1.80824 3.28305 11.30126 -0.000759 -1.905697 0.080592
4.50844 5.42004 1.02330 -1.238854 -0.129733 -0.198120
1.93609 5.41365 6.10397 2.141276 0.944747 -0.374046
3.67306 7.92055 2.60867 1.694542 0.104394 1.435919
1.29499 7.93612 4.36744 1.614847 -0.724411 -1.600784
4.60411 5.63614 7.77348 -2.923851 0.643363 0.904695
2.20100 5.76607 13.16223 0.851189 -0.952332 0.594133
3.90725 8.04668 9.45129 -0.043969 -0.420035 0.272415
1.57820 8.07260 11.34966 0.406401 -2.212184 -0.519057
9.61144 0.72725 0.98966 0.587228 1.273670 -0.750049
7.28886 0.77519 6.32473 1.066056 2.632732 -0.901587
8.94386 3.20881 2.74347 3.248944 -2.420528 -2.881017
6.55721 3.20252 4.60047 5.340645 0.049789 2.581592
9.88742 0.97032 7.91323 -1.434458 2.029900 -0.905243
7.46234 0.90257 13.07896 -1.715922 -0.371079 0.728986
9.30649 3.35914 9.70577 -0.327855 0.896618 -4.553562
6.87150 3.32664 11.21280 -0.674393 -0.925450 2.080209
9.50649 5.51080 1.04943 0.915332 1.045056 1.742770
7.13720 5.84068 6.11759 1.417338 -0.799432 0.037714
8.74885 8.03082 2.47779 -0.118296 2.041982 -0.168065
6.38500 8.23194 4.27987 -1.733168 -1.674526 0.238943
9.77285 5.83740 7.92235 -2.407472 0.201647 0.142331
7.48945 5.85562 12.94903 -0.459023 3.057264 -0.453789
9.22861 8.38108 9.54647 -2.464611 -0.469360 0.720666
6.72034 8.21804 11.06628 0.177483 -2.360197 -1.007093
4.51165 4.54233 2.39023 0.338753 2.581275 -0.290274
2.23657 2.25969 5.73551 -0.296312 -1.478298 0.252845
4.75644 2.20989 1.64480 -0.779163 -2.064339 -0.329164
1.48703 4.47702 4.85571 0.480429 2.522885 0.599927
2.51936 2.77181 3.07673 -0.126564 0.068779 -0.331717
0.78527 0.24010 0.24719 -0.877782 0.127316 1.784270
3.30389 4.72834 0.12377 -0.377523 0.705671 -1.019887
4.33495 4.85510 9.19391 0.499380 0.300948 -0.718034
2.51749 2.37609 12.49968 -0.330696 1.189786 -1.125065
4.55751 2.35309 8.39076 1.035005 -1.237094 -1.551340
1.79807 4.81288 11.85831 0.588932 0.655453 0.340109
2.64254 2.95607 9.86482 -4.187622 0.386625 2.025649
1.08100 0.41306 7.28391 -1.041833 -0.665969 1.765891
3.51007 5.18379 6.64177 -0.737377 -0.730211 -0.850733
3.94708 9.55041 2.44858 -0.536018 0.242277 -2.344849
1.95411 6.95894 5.54381 -0.903590 0.762600 -0.130057
4.10670 6.96123 1.33937 0.258301 0.729724 0.503083
1.49998 9.57968 4.69265 -0.208319 -2.731845 -1.183886
2.17197 7.49761 2.94583 -2.334035 0.801245 1.195183
0.78801 5.02186 0.65375 1.230388 0.028039 -0.640826
3.48325 0.13657 0.06152 1.042776 -0.060984 1.658229
3.96469 9.66593 9.11336 0.335934 -0.726122 0.405528
2.22999 7.30196 12.65845 0.037392 -0.177024 0.163154
4.09273 7.15089 8.10793 0.637610 0.730119 -0.231205
1.67904 9.59917 11.67316 0.547518 1.253089 -0.932468
2.41048 7.68613 10.02700 0.344657 0.251723 -0.864112
0.95348 5.21790 7.33679 0.415819 -0.289912 0.452935
3.71415 0.37448 6.88667 -0.910986 -0.249425 -0.859577
9.35266 4.75514 2.50422 -0.605814 1.018448 -1.088959
7.35955 2.37706 5.95651 -1.387602 0.784367 -1.931256
9.25698 2.29882 1.26646 -0.468548 0.985430 1.388177
6.79072 4.76966 4.94625 0.257094 1.091730 0.203491
7.49069 3.03934 3.26273 -2.741760 -0.808157 0.155441
5.49317 9.71814 0.28258 0.659352 1.193333 -0.629181
8.61465 4.99204 -0.12644 -2.261038 -0.964637 -1.602296
9.38716 4.95021 9.22676 0.321611 -0.451129 0.625384
7.34577 2.36547 12.46327 0.167176 0.938600 0.525313
9.76127 2.62996 8.19757 -0.174981 -1.448791 1.470649
7.20986 4.82940 11.78700 -0.452067 -1.362822 -1.453961
7.74837 2.92122 9.94573 0.309857 0.267514 -1.044491
6.29342 0.47370 7.50712 -1.561372 -0.440355 1.401850
8.61208 5.59119 6.77719 0.211308 0.215093 -0.214013
9.07926 9.62418 2.07286 -0.157953 -1.609145 1.717356
7.12327 7.33027 5.49674 -0.399111 0.862586 -0.567279
9.15405 7.10490 1.19738 -0.188061 -0.237126 0.480372
6.42772 9.80085 4.71435 0.236899 -0.694075 -0.726195
7.08114 7.95162 2.80930 1.609578 -0.037896 0.333353
5.93049 5.39515 0.29836 0.713681 -0.668436 0.062755
8.07810 9.84631 -0.24753 -0.279924 -0.504947 -0.642888
9.23419 10.00394 9.09924 0.463182 -1.788873 0.965406
7.46924 7.35785 12.20768 0.564603 -1.937356 2.130148
9.72938 7.39770 8.39141 0.974123 -0.192932 -1.407463
6.81564 9.71741 11.54933 -0.287430 1.087620 -0.245969
7.61506 7.89287 9.72462 0.648984 1.402816 -0.362557
6.10424 5.53711 7.32251 0.478852 0.124210 -0.002325
8.30442 10.18586 6.55885 1.832720 -0.366578 1.179405
4.91619 2.87507 4.58776 -3.756747 -3.127270 -2.832035
5.08924 2.96621 11.09842 -0.001512 -0.903330 0.121634
4.54756 7.72593 4.27960 3.778315 1.170961 -5.168925
5.01100 7.58581 10.85304 -0.919325 1.838257 1.002424
10.11193 2.64347 3.96515 0.013401 -1.990777 2.236288
10.23951 3.00141 11.13340 1.460384 -1.348610 0.795082
9.81361 7.71096 3.93905 -1.782067 -0.694266 1.364560
10.10101 7.83440 11.05694 0.586569 0.682163 -0.121366
10.10417 1.54354 4.34378 -0.371786 1.371823 -1.122763
4.43489 3.43862 5.36020 -0.612545 0.163567 0.661056
9.97735 1.90514 11.28558 0.781186 0.899370 0.114958
4.76681 3.71809 11.81748 -0.615178 -0.056859 0.679109
9.71334 6.57599 3.99789 0.281467 0.964905 0.504351
4.13628 8.27969 4.99143 -2.128577 2.753542 3.077068
10.05653 6.77467 11.18884 -0.143465 -1.261196 -0.821997
4.40714 8.23777 11.64054 1.114677 -1.536529 -0.707237
4.70808 1.74656 4.59835 0.234986 1.154481 0.722797
9.43472 3.10671 4.71654 0.666848 0.054014 0.921582
4.78826 1.89521 11.43339 0.755774 1.708251 -0.265477
9.85911 3.54740 11.98043 -0.652449 0.299004 0.658680
4.43921 6.77119 4.53185 -0.248761 -4.417711 1.256540
9.23555 8.17343 4.81872 0.444617 -0.797307 -0.731128
4.97396 6.49900 11.06602 -0.254764 0.467679 0.047600
9.78243 8.08164 12.03447 -1.355249 1.172524 1.173150
-----------------------------------------------------------------------------------
total drift: 0.019980 -0.006591 0.016277
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.8385889970 eV
energy without entropy= -810.8763092870 energy(sigma->0) = -810.85116243
d Force = 0.7120563E+00[-0.164E+02, 0.178E+02] d Energy = 0.7860353E+00-0.740E-01
d Force =-0.3966786E+02[-0.278E+01,-0.766E+02] d Ewald =-0.3617443E+02-0.349E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 874230 0
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 1267 -------------------------------------------
RANDOM_SEED = 599167370 874920 0
--------------------------------------- Ionic step 1268 -------------------------------------------
RANDOM_SEED = 599167370 875610 0
--------------------------------------- Ionic step 1269 -------------------------------------------
RANDOM_SEED = 599167370 876300 0
--------------------------------------- Ionic step 1270 -------------------------------------------
RANDOM_SEED = 599167370 876990 0
--------------------------------------- Ionic step 1271 -------------------------------------------
RANDOM_SEED = 599167370 877680 0
--------------------------------------- Ionic step 1272 -------------------------------------------
RANDOM_SEED = 599167370 878370 0
--------------------------------------- Ionic step 1273 -------------------------------------------
RANDOM_SEED = 599167370 879060 0
--------------------------------------- Ionic step 1274 -------------------------------------------
RANDOM_SEED = 599167370 879750 0
--------------------------------------- Ionic step 1275 -------------------------------------------
RANDOM_SEED = 599167370 880440 0
--------------------------------------- Ionic step 1276 -------------------------------------------
RANDOM_SEED = 599167370 881130 0
--------------------------------------- Ionic step 1277 -------------------------------------------
RANDOM_SEED = 599167370 881820 0
--------------------------------------- Ionic step 1278 -------------------------------------------
RANDOM_SEED = 599167370 882510 0
--------------------------------------- Ionic step 1279 -------------------------------------------
RANDOM_SEED = 599167370 883200 0
--------------------------------------- Ionic step 1280 -------------------------------------------
RANDOM_SEED = 599167370 883890 0
--------------------------------------- Ionic step 1281 -------------------------------------------
RANDOM_SEED = 599167370 884580 0
--------------------------------------- Ionic step 1282 -------------------------------------------
RANDOM_SEED = 599167370 885270 0
--------------------------------------- Ionic step 1283 -------------------------------------------
RANDOM_SEED = 599167370 885960 0
--------------------------------------- Ionic step 1284 -------------------------------------------
RANDOM_SEED = 599167370 886650 0
--------------------------------------- Ionic step 1285 -------------------------------------------
RANDOM_SEED = 599167370 887340 0
--------------------------------------- Ionic step 1286 -------------------------------------------
RANDOM_SEED = 599167370 888030 0
--------------------------------------- Ionic step 1287 -------------------------------------------
RANDOM_SEED = 599167370 888720 0
--------------------------------------- Ionic step 1288 -------------------------------------------
RANDOM_SEED = 599167370 889410 0
--------------------------------------- Ionic step 1289 -------------------------------------------
RANDOM_SEED = 599167370 890100 0
--------------------------------------- Ionic step 1290 -------------------------------------------
--------------------------------------------
Iteration 1290( 1) number of electron 511.9999944 magnetization
--------------------------------------------
Iteration 1290( 2) number of electron 511.9999944 magnetization
--------------------------------------------
Iteration 1290( 3) number of electron 511.9999944 magnetization
--------------------------------------------
Iteration 1290( 4) number of electron 511.9999884 magnetization
--------------------------------------------
Iteration 1290( 5) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 1290( 6) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 1290( 7) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 1290( 8) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 1290( 9) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 1290( 10) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 1290( 11) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 1290( 12) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 1290( 13) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 1290( 14) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 1290( 15) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 1290( 16) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 1290( 17) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 1290( 18) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 1290( 19) number of electron 511.9999887 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 5.1242342 -13.4321576 -18.7360593 0.2024053 11.6784075 -5.1472456
in kB 5.9971504 -15.7203333 -21.9277577 0.2368851 13.6678309 -6.0240819
external PRESSURE = -10.5503136 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.14 kB
total pressure = -4.41 kB
Total+kin. 12.726 -9.378 -16.589 -0.331 13.927 -6.638
energy-cutoff : 400.00
volume of cell : 1368.97
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59945 0.50445 1.22599 -0.123761 0.697746 -0.542411
2.26735 0.51858 6.11952 0.396452 3.064941 4.394037
4.12474 3.04788 2.86075 1.428464 -0.462190 0.596788
1.49803 2.90229 4.38051 1.922215 -1.810714 -0.126556
4.74938 0.88484 7.95731 -0.857789 -3.909440 0.559622
2.39419 0.93455 13.22876 2.237683 -0.394047 0.003322
4.16256 3.29514 9.63527 -1.032597 -1.836874 1.654145
1.75688 3.24309 11.41586 -1.050661 1.376153 1.237311
4.38874 5.45555 1.00779 1.060845 0.463846 0.268292
1.88460 5.36731 6.09608 -0.616998 2.988669 -2.158568
3.72288 7.80294 2.66230 -0.048777 -0.394830 0.079347
1.22508 7.89968 4.24780 0.627994 -3.587115 0.115847
4.43865 5.67067 7.69789 0.035355 2.301929 3.760570
2.28573 5.72451 13.14601 -1.843349 0.458114 2.222304
3.81723 8.05617 9.54274 0.910709 0.512976 -0.283028
1.60542 8.04012 11.34061 0.203369 0.625618 2.617446
9.58548 0.74900 1.05591 -1.414459 1.041608 -0.850577
7.35649 0.79971 6.25900 1.495890 1.235091 1.783384
8.86677 3.14789 2.81749 2.044397 0.441653 -1.921847
6.73249 3.26645 4.62123 -1.591638 -0.045338 2.987086
9.89239 0.93301 7.96595 0.967924 -2.756192 -1.050972
7.41476 0.80289 13.11446 -0.447495 0.321690 1.380718
9.32501 3.37957 9.46381 -1.307126 0.956074 3.018074
6.95868 3.12517 11.42364 -0.563980 1.733859 -0.676646
9.33744 5.57727 0.95367 3.024684 -0.366410 0.062780
7.06729 5.94010 6.10314 2.759766 1.551651 -0.162602
8.70244 8.16445 2.48684 1.113205 -3.214473 -0.493225
6.43165 8.22152 4.29518 -0.931755 -2.958177 -0.489796
9.72261 5.90561 7.83769 -0.872937 0.551553 0.759127
7.34909 5.88185 13.01304 -0.627814 0.707373 -4.156060
9.10095 8.33517 9.54593 0.239375 0.885854 -0.335371
6.68176 8.17541 11.07561 -0.467806 -0.614924 0.657677
4.37106 4.62645 2.39719 0.106482 -0.666491 0.724441
2.17807 2.09972 5.69737 -0.423524 0.504554 -1.024697
4.69705 2.09617 1.61428 -0.560157 0.115063 0.475011
1.49392 4.45927 4.78829 0.486273 1.091779 0.701107
2.55142 2.70811 3.03240 -2.197678 0.194573 1.477657
0.93687 0.49063 0.60552 -1.015102 -0.902637 0.473380
3.33159 4.72975 0.05035 0.577584 -0.235506 -0.317776
4.26123 4.80512 9.10792 0.718207 0.805745 -0.718971
2.38922 2.40631 12.61376 0.887363 -0.132535 0.475029
4.49867 2.41443 8.27930 -0.225211 0.812795 0.577347
1.83238 4.78667 11.98661 -0.280712 -1.566608 -2.379207
2.50094 3.00206 10.05469 3.119673 0.361481 -2.402993
0.71387 10.06311 7.10734 -0.325251 -0.157673 -0.375489
3.37713 5.23786 6.64709 0.234170 -1.406647 -1.821197
3.85341 9.38222 2.27894 -0.040186 -0.218414 1.632803
1.69350 6.99163 5.61829 0.146837 -0.891367 -0.472346
4.26052 7.05992 1.26640 -1.127312 -0.155846 1.335642
1.63834 9.42038 4.60107 -0.901035 -1.565415 -2.565694
2.12122 7.40465 2.92071 0.421459 0.694723 0.484366
0.80900 5.09018 0.58692 -1.998778 0.608073 0.425416
3.05499 9.78369 -0.12857 -1.438935 0.833853 -0.211916
3.99994 9.62875 9.09113 0.174364 1.620107 -1.400696
2.38913 7.20411 12.58651 -0.749979 1.767919 -1.178278
4.11046 7.21446 8.19496 0.048366 -0.792686 -0.393599
1.88551 9.59609 11.79999 -0.786100 -0.216833 -0.681538
2.28909 7.60425 9.98197 1.018788 0.408435 -1.358353
0.97339 5.10508 7.36651 -0.854511 -0.262447 0.687655
3.27637 10.05138 6.52157 0.501754 0.315886 0.364042
9.18452 4.74122 2.36705 -0.709294 -0.801313 0.395757
7.45388 2.38170 5.84398 0.205221 0.371480 -0.013810
9.15152 2.31183 1.41524 0.214856 -1.024431 0.005595
6.86112 4.85574 4.93840 0.138399 0.002787 -0.339968
7.34135 2.84148 3.23998 0.751332 0.133223 -1.978840
5.49285 9.83184 0.29072 1.721127 -0.707324 -0.658061
8.80950 5.47735 13.49458 0.838702 0.014190 1.086450
9.30849 5.00651 9.14433 0.134526 -0.974054 -0.243265
7.41335 2.39435 12.83117 0.295557 0.941308 -1.558996
9.90823 2.47808 8.28161 -0.469896 1.597185 -1.070367
7.08369 4.79800 11.71245 -0.232619 0.089810 1.399156
7.71594 2.92511 9.94653 1.445909 0.150357 -0.027197
6.26162 0.64632 7.41632 -0.677646 -0.182125 0.535342
8.59464 5.72433 6.69070 -0.394568 -0.509108 0.067129
9.02927 9.68055 2.19133 0.440853 1.126985 0.056556
7.27328 7.47740 5.50947 -1.129901 -0.916463 -0.010721
8.88333 7.13767 1.17407 0.667941 -0.160275 0.118567
6.54937 9.75867 4.67499 -0.278963 0.849323 -0.810851
7.15775 7.93877 2.83846 -1.848965 0.422713 0.982218
5.85313 5.49099 0.31617 -0.050614 -1.274231 0.568778
8.05762 9.72365 -0.24004 1.801103 0.394768 0.693339
9.12895 9.98951 9.15657 0.624235 -1.706079 0.492143
7.45329 7.45634 12.34428 -0.312281 -1.841969 0.032574
9.79462 7.46870 8.34812 -0.177079 -0.538929 -0.491047
6.65371 9.72545 11.51418 0.708520 1.739326 0.401384
7.48368 7.97931 9.67042 0.538607 -0.131308 0.064854
5.95067 5.89662 7.23426 0.239217 -1.139345 -0.150959
8.31599 10.01929 6.68883 -0.655333 1.276176 -0.772090
5.04995 2.68603 4.55648 -0.871281 -0.436106 -2.192070
5.17412 2.68349 11.20684 -0.351121 -0.153056 -2.389299
4.69350 7.45934 4.28342 0.941054 -0.677468 -2.052531
4.91340 7.80776 11.06149 -0.412742 -2.070867 -1.979308
9.94624 2.59740 4.23777 -2.062626 1.078723 1.141267
10.23597 3.05037 11.11093 -3.154107 3.979032 -0.797665
9.66904 7.59524 3.95245 0.898273 1.644888 -1.697470
10.02264 8.02227 11.11708 -0.915026 1.333979 -0.052483
9.64270 1.53001 4.44974 0.725861 0.839637 -0.272513
4.39792 2.86889 5.40320 -0.101802 -0.059939 0.264833
9.92417 2.08923 11.23106 -0.430241 -3.334259 0.620766
4.74819 3.20393 12.02291 -0.836037 0.765248 1.298691
9.65410 6.48801 3.93597 -0.425120 0.488438 0.909209
4.13158 7.89014 5.06991 -0.808565 0.657229 1.160588
9.94866 7.02632 11.43731 -0.499966 -2.212654 -0.023479
4.38471 8.26670 11.85957 -0.235731 0.770713 1.116544
5.38374 1.60863 4.50440 -1.081617 0.374158 0.003156
9.42986 3.21266 5.15540 1.345279 -1.267817 -1.715747
4.91342 1.60301 11.36904 0.318489 0.660210 -0.363060
9.40622 3.65543 11.70447 2.048252 -0.732779 -0.337125
4.71784 6.33723 4.47112 0.125167 1.102645 -0.371302
9.14129 8.28861 4.61072 -0.281806 -0.969207 1.257189
4.84892 6.72117 11.27534 -0.214096 0.001626 -0.090794
9.42437 8.49448 11.90175 0.244223 0.511681 0.310021
-----------------------------------------------------------------------------------
total drift: -0.020104 0.026290 -0.037549
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.6039509172 eV
energy without entropy= -810.6987630799 energy(sigma->0) = -810.63555497
d Force =-0.3037782E+00[-0.164E+02, 0.158E+02] d Energy =-0.2346381E+00-0.691E-01
d Force = 0.7349426E+02[ 0.500E+02, 0.970E+02] d Ewald = 0.9134278E+02-0.178E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 890790 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 1291 -------------------------------------------
RANDOM_SEED = 599167370 891480 0
--------------------------------------- Ionic step 1292 -------------------------------------------
RANDOM_SEED = 599167370 892170 0
--------------------------------------- Ionic step 1293 -------------------------------------------
RANDOM_SEED = 599167370 892860 0
--------------------------------------- Ionic step 1294 -------------------------------------------
RANDOM_SEED = 599167370 893550 0
--------------------------------------- Ionic step 1295 -------------------------------------------
RANDOM_SEED = 599167370 894240 0
--------------------------------------- Ionic step 1296 -------------------------------------------
RANDOM_SEED = 599167370 894930 0
--------------------------------------- Ionic step 1297 -------------------------------------------
RANDOM_SEED = 599167370 895620 0
--------------------------------------- Ionic step 1298 -------------------------------------------
RANDOM_SEED = 599167370 896310 0
--------------------------------------- Ionic step 1299 -------------------------------------------
RANDOM_SEED = 599167370 897000 0
--------------------------------------- Ionic step 1300 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: -5.70861 -17.03197 -31.40813 -5.91310 -6.27134 -1.57407
in kB -6.69251 -19.96748 -36.82142 -6.93225 -7.35222 -1.84537
external pressure = -21.16 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 6.37 kB
total pressure = -14.79 kB
Total+kin. 0.246 -14.609 -30.012 -7.422 -7.511 -2.056
volume of cell : 1366.63
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
4.62132 0.52710 1.26146 1.527358 -0.541753 0.519358
2.20657 0.57976 6.17729 -0.069226 -1.430897 -2.062476
4.15944 2.96631 2.88939 -1.992745 0.039442 -1.473381
1.55532 2.92345 4.38556 -2.840110 1.067031 -0.690165
4.66397 0.83316 7.95858 0.354150 0.537008 0.202300
2.48860 0.89919 13.27067 -2.239024 0.571626 -1.232839
4.07342 3.29204 9.64875 1.533377 0.467448 -2.370726
1.71318 3.24271 11.37318 0.659529 0.259534 1.471141
4.40715 5.40335 1.09902 0.302958 -0.815468 -2.000286
1.83814 5.43742 6.05572 1.452956 1.359913 2.593949
3.75408 7.71798 2.64077 -1.923856 2.141514 0.960886
1.26197 7.69629 4.23067 -1.371733 3.068216 -3.352079
4.38246 5.67112 7.76721 2.044936 0.849062 -1.824348
2.26044 5.78491 13.24591 -2.167357 -1.141098 -2.969022
3.80681 8.12045 9.54719 0.646557 -0.473336 0.820429
1.55339 7.97587 11.38838 0.376265 1.309799 -0.999276
9.56200 0.75227 1.09542 2.725309 -2.591116 1.160454
7.32532 0.89390 6.27189 0.507686 -1.901995 0.182128
8.86202 3.15507 2.72747 -1.211402 -1.221811 -0.158112
6.64505 3.23179 4.61659 -0.087313 0.255840 -0.737358
9.89751 0.83908 7.94760 -1.850823 0.041708 0.852083
7.48801 0.77819 13.12868 0.681016 0.808352 0.410852
9.24249 3.42913 9.45734 3.295122 -1.483569 0.713626
6.93322 3.18380 11.26809 0.068067 0.489919 0.680521
9.35316 5.49789 0.96500 -1.648355 1.545040 0.314289
7.14824 5.92931 5.99314 -1.756048 0.224459 2.354165
8.66149 8.03563 2.51078 -0.981207 0.478646 1.291140
6.35060 8.19749 4.29951 -0.136988 0.173619 1.674440
9.73740 5.94714 7.85840 -0.741613 -2.480440 -0.406725
7.28350 5.88531 12.92506 0.915923 -1.502577 0.557853
9.13898 8.34717 9.53171 -1.675388 -2.523456 0.895126
6.58511 8.08525 11.00125 4.776310 0.785083 0.799667
4.26628 4.55375 2.48998 0.553015 1.201311 -0.563033
2.13107 2.14280 5.62108 0.610021 -2.654307 2.703617
4.63392 2.18709 1.53088 -0.176898 -2.058042 -0.020072
1.52812 4.48888 4.87978 -0.592675 -0.774131 -2.111837
2.51580 2.76815 3.14667 1.263191 -0.225073 -1.684193
1.00925 0.47822 0.68741 -0.990118 -0.933261 -0.100622
3.36797 4.77547 -0.09196 1.921518 0.092558 2.467962
4.36817 4.86722 9.15057 -0.471007 -2.015576 1.041593
2.38423 2.38832 12.63798 0.255027 0.687805 -1.412196
4.53234 2.48302 8.24137 -0.869852 -1.661385 0.559783
1.83549 4.80070 11.91341 0.228318 0.513957 0.876147
2.50202 3.06704 9.94134 0.044870 -0.026015 0.325386
0.66168 9.98548 7.12470 2.911857 -0.060387 -2.108937
3.40654 5.14173 6.48584 1.079243 0.958733 1.524937
3.82947 9.36717 2.35238 0.689872 0.600411 -0.874058
1.65433 7.01561 5.56877 1.365393 -2.897455 3.334080
4.20533 7.01778 1.23890 -0.441696 -0.676617 1.060846
1.55281 9.31754 4.49066 -0.077878 1.637282 2.518805
2.06760 7.38060 2.81379 1.767927 -0.305589 0.658886
0.71455 5.15823 0.59965 2.002205 -0.077823 -0.475664
3.09797 9.84564 -0.12729 0.658029 -0.131115 0.157816
3.97625 9.66247 9.05240 -0.099329 1.156740 -0.718347
2.41330 7.25184 12.55462 -0.548423 -0.283605 0.908646
4.23045 7.16320 8.36428 -0.406036 0.074855 -2.042924
1.83843 9.60580 11.73940 -0.525649 -0.518241 0.374829
2.29994 7.63071 9.92340 -1.014713 0.868261 1.120212
1.03648 5.06922 7.46326 -0.745692 1.397900 -1.209980
3.26855 10.04642 6.43950 -0.488713 0.558989 0.665217
9.09301 4.68243 2.34325 0.128821 1.421710 -0.346401
7.48806 2.45142 5.78413 -0.117625 -0.241760 1.026698
9.21784 2.26138 1.39656 -0.663660 1.127652 0.286691
6.83715 4.89366 4.76346 0.018526 -0.903464 0.425893
7.28191 2.85558 3.16930 1.239449 0.381378 -0.957387
5.59835 9.79680 0.30983 -0.916943 0.435130 0.700417
8.74970 5.41655 13.56330 -0.486101 0.470673 -0.259784
9.38648 4.98073 9.13909 -0.392495 1.121937 -0.651971
7.49240 2.36167 12.66658 -0.474201 0.437576 -1.807780
9.90558 2.41500 8.28423 -1.035959 1.498897 0.141101
6.94805 4.80851 11.76193 -0.104548 -1.618162 -0.896749
7.79326 2.91832 9.81558 -3.171387 -0.001468 1.710798
6.19325 0.68146 7.43470 0.569038 -0.083310 -0.589830
8.56793 5.76480 6.71331 1.505136 -1.146015 0.332723
9.08093 9.56484 2.23237 -0.333186 1.825421 -1.322392
7.20395 7.48145 5.55959 -0.995865 0.600197 -1.593737
8.96569 7.12089 1.21413 0.435181 -1.915217 -0.560120
6.45176 9.81047 4.58902 0.465023 0.921797 1.720258
6.97808 7.92628 2.86264 2.189617 -0.396307 -1.589496
5.85185 5.40361 0.35676 -0.050730 -0.850977 0.505753
8.17321 9.69318 -0.19811 -1.203055 0.173341 -1.345281
9.25991 9.84426 9.11604 0.639189 2.135563 -0.228359
7.48859 7.29664 12.23855 -1.409306 1.361520 -1.447804
9.71922 7.46018 8.26551 0.274458 1.431786 0.915666
6.77740 9.63991 11.54324 -0.108292 0.522289 0.300590
7.44874 8.06143 9.59980 1.023785 -0.585728 0.554406
5.95453 5.84021 7.17116 -0.311784 -1.352331 -0.839299
8.26446 9.97496 6.69425 -1.210026 1.912778 -0.999448
4.96545 2.53868 4.38580 -0.465113 0.796874 3.555464
5.14371 2.74781 11.01685 0.649959 0.199629 0.572412
4.65851 7.51186 4.30546 0.022658 -1.725214 -1.370124
4.92462 7.74276 11.01326 -3.512423 -3.076024 -0.469260
9.88551 2.77816 4.12094 1.138641 -1.283282 3.019248
10.16826 3.05207 11.05081 -2.457974 0.600021 1.594717
9.63738 7.56524 3.99649 0.256824 -1.103358 -0.874216
9.89980 7.95436 11.21193 1.514668 -0.997797 -2.720541
9.72931 1.70452 4.41526 0.363220 0.156753 -0.803601
4.27428 3.06301 5.17474 0.968396 -0.795176 -0.963790
9.79627 2.01229 11.23193 0.787382 0.320531 -0.010535
4.71915 3.26895 11.88439 -0.164463 -0.209161 0.520265
9.63355 6.45852 3.81758 -0.071200 0.203873 0.863461
4.06376 7.93403 5.11088 -0.274594 0.057253 0.221034
9.50228 7.00270 11.52636 0.103933 -0.482642 0.187986
4.60751 8.39653 11.80130 -0.546037 0.356570 1.037618
4.95692 1.45403 4.67408 -0.050826 0.682986 -0.489167
9.45125 3.14461 5.12108 0.549259 0.404937 -1.267887
5.05895 1.65905 11.18377 -0.282811 0.162966 -0.078838
9.66925 3.65702 11.96616 0.635098 -0.949095 -1.802848
4.84508 6.39530 4.47259 -0.538621 1.078430 -0.030647
9.21910 7.83553 4.97346 -0.229491 -0.168565 -0.150834
4.69344 6.61464 11.36018 0.364363 2.368663 -0.848915
9.54323 8.71544 11.80146 -1.340048 1.899997 1.969325
-----------------------------------------------------------------------------------
total drift: -0.000000 0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = -810.83351246 eV
ML energy without entropy= -810.83351246 ML energy(sigma->0) = -810.83351246
RANDOM_SEED = 599167370 897690 0
mean value of Nose-termostat : 1.000 mean value of : 536.935
mean temperature /<1/S> : 536.935
--------------------------------------- Ionic step 1301 -------------------------------------------
RANDOM_SEED = 599167370 898380 0
--------------------------------------- Ionic step 1302 -------------------------------------------
RANDOM_SEED = 599167370 899070 0
--------------------------------------- Ionic step 1303 -------------------------------------------
RANDOM_SEED = 599167370 899760 0
--------------------------------------- Ionic step 1304 -------------------------------------------
RANDOM_SEED = 599167370 900450 0
--------------------------------------- Ionic step 1305 -------------------------------------------
RANDOM_SEED = 599167370 901140 0
--------------------------------------- Ionic step 1306 -------------------------------------------
RANDOM_SEED = 599167370 901830 0
--------------------------------------- Ionic step 1307 -------------------------------------------
RANDOM_SEED = 599167370 902520 0
--------------------------------------- Ionic step 1308 -------------------------------------------
RANDOM_SEED = 599167370 903210 0
--------------------------------------- Ionic step 1309 -------------------------------------------
RANDOM_SEED = 599167370 903900 0
--------------------------------------- Ionic step 1310 -------------------------------------------
RANDOM_SEED = 599167370 904590 0
--------------------------------------- Ionic step 1311 -------------------------------------------
RANDOM_SEED = 599167370 905280 0
--------------------------------------- Ionic step 1312 -------------------------------------------
RANDOM_SEED = 599167370 905970 0
--------------------------------------- Ionic step 1313 -------------------------------------------
RANDOM_SEED = 599167370 906660 0
--------------------------------------- Ionic step 1314 -------------------------------------------
RANDOM_SEED = 599167370 907350 0
--------------------------------------- Ionic step 1315 -------------------------------------------
RANDOM_SEED = 599167370 908040 0
--------------------------------------- Ionic step 1316 -------------------------------------------
RANDOM_SEED = 599167370 908730 0
--------------------------------------- Ionic step 1317 -------------------------------------------
RANDOM_SEED = 599167370 909420 0
--------------------------------------- Ionic step 1318 -------------------------------------------
RANDOM_SEED = 599167370 910110 0
--------------------------------------- Ionic step 1319 -------------------------------------------
RANDOM_SEED = 599167370 910800 0
--------------------------------------- Ionic step 1320 -------------------------------------------
RANDOM_SEED = 599167370 911490 0
--------------------------------------- Ionic step 1321 -------------------------------------------
RANDOM_SEED = 599167370 912180 0
--------------------------------------- Ionic step 1322 -------------------------------------------
RANDOM_SEED = 599167370 912870 0
--------------------------------------- Ionic step 1323 -------------------------------------------
RANDOM_SEED = 599167370 913560 0
--------------------------------------- Ionic step 1324 -------------------------------------------
RANDOM_SEED = 599167370 914250 0
--------------------------------------- Ionic step 1325 -------------------------------------------
RANDOM_SEED = 599167370 914940 0
--------------------------------------- Ionic step 1326 -------------------------------------------
RANDOM_SEED = 599167370 915630 0
--------------------------------------- Ionic step 1327 -------------------------------------------
RANDOM_SEED = 599167370 916320 0
--------------------------------------- Ionic step 1328 -------------------------------------------
RANDOM_SEED = 599167370 917010 0
--------------------------------------- Ionic step 1329 -------------------------------------------
RANDOM_SEED = 599167370 917700 0
--------------------------------------- Ionic step 1330 -------------------------------------------
RANDOM_SEED = 599167370 918390 0
--------------------------------------- Ionic step 1331 -------------------------------------------
RANDOM_SEED = 599167370 919080 0
--------------------------------------- Ionic step 1332 -------------------------------------------
RANDOM_SEED = 599167370 919770 0
--------------------------------------- Ionic step 1333 -------------------------------------------
RANDOM_SEED = 599167370 920460 0
--------------------------------------- Ionic step 1334 -------------------------------------------
RANDOM_SEED = 599167370 921150 0
--------------------------------------- Ionic step 1335 -------------------------------------------
RANDOM_SEED = 599167370 921840 0
--------------------------------------- Ionic step 1336 -------------------------------------------
RANDOM_SEED = 599167370 922530 0
--------------------------------------- Ionic step 1337 -------------------------------------------
RANDOM_SEED = 599167370 923220 0
--------------------------------------- Ionic step 1338 -------------------------------------------
RANDOM_SEED = 599167370 923910 0
--------------------------------------- Ionic step 1339 -------------------------------------------
RANDOM_SEED = 599167370 924600 0
--------------------------------------- Ionic step 1340 -------------------------------------------
RANDOM_SEED = 599167370 925290 0
--------------------------------------- Ionic step 1341 -------------------------------------------
RANDOM_SEED = 599167370 925980 0
--------------------------------------- Ionic step 1342 -------------------------------------------
RANDOM_SEED = 599167370 926670 0
--------------------------------------- Ionic step 1343 -------------------------------------------
--------------------------------------------
Iteration 1343( 1) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 1343( 2) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 1343( 3) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 1343( 4) number of electron 512.0000205 magnetization
--------------------------------------------
Iteration 1343( 5) number of electron 512.0000204 magnetization
--------------------------------------------
Iteration 1343( 6) number of electron 512.0000205 magnetization
--------------------------------------------
Iteration 1343( 7) number of electron 512.0000205 magnetization
--------------------------------------------
Iteration 1343( 8) number of electron 512.0000205 magnetization
--------------------------------------------
Iteration 1343( 9) number of electron 512.0000205 magnetization
--------------------------------------------
Iteration 1343( 10) number of electron 512.0000205 magnetization
--------------------------------------------
Iteration 1343( 11) number of electron 512.0000205 magnetization
--------------------------------------------
Iteration 1343( 12) number of electron 512.0000205 magnetization
--------------------------------------------
Iteration 1343( 13) number of electron 512.0000205 magnetization
--------------------------------------------
Iteration 1343( 14) number of electron 512.0000205 magnetization
--------------------------------------------
Iteration 1343( 15) number of electron 512.0000205 magnetization
--------------------------------------------
Iteration 1343( 16) number of electron 512.0000205 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -20.9983570 3.3311620 -28.1821690 3.0354957 5.3174836 7.4197804
in kB -24.6609776 3.9121971 -33.0978200 3.5649594 6.2449812 8.7139693
external PRESSURE = -17.9488668 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.91 kB
total pressure = -11.04 kB
Total+kin. -17.845 9.964 -25.233 3.743 5.782 8.103
energy-cutoff : 400.00
volume of cell : 1364.22
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64918 0.36012 1.25021 2.131566 -0.873475 -0.567416
2.17077 0.45497 6.22420 0.491471 1.168154 -2.362581
4.06714 2.90737 2.95431 -0.355053 -1.587035 -1.137754
1.39305 2.87525 4.53319 1.209279 -0.440687 -2.379191
4.59877 0.68130 7.90500 2.087943 -0.387551 0.008168
2.48901 0.88109 13.08354 0.097276 0.679771 3.109448
3.94518 3.20915 9.50356 -1.256540 -0.469007 0.153983
1.55988 3.21460 11.46551 2.240876 0.508704 -2.620126
4.51465 5.28895 0.97581 0.495288 -2.958718 0.807165
1.99999 5.52192 5.97393 0.998152 -0.991717 0.391468
3.70383 7.58440 2.71917 -0.717051 2.280871 -3.523895
1.11112 7.80908 4.16757 1.518827 0.451389 0.730926
4.58518 5.60334 7.62875 0.659737 -0.153794 3.262490
2.25757 5.69259 13.10858 -1.321272 1.947734 -2.944890
3.87179 7.98643 9.46000 0.258711 -1.228203 -0.689672
1.51420 8.10473 11.22529 -1.712961 -0.388800 1.350669
9.63922 0.61513 1.07072 -0.454273 -0.218798 -0.979537
7.32998 0.71444 6.27199 -0.576277 -1.092128 2.293817
8.82559 3.06742 2.65222 -1.259881 0.549525 1.155726
6.61079 3.01723 4.50147 -0.991653 -0.084585 0.164495
9.86510 0.75417 7.98034 2.520494 -0.772145 2.797823
7.54311 0.87852 13.08252 0.530119 1.262909 -0.182069
9.22252 3.22387 9.54544 -0.549016 -0.767526 -0.485686
6.63449 3.21294 11.26608 2.153845 1.138717 1.413253
9.52910 5.43299 0.87099 -0.760493 0.808991 -1.475287
7.17521 5.58888 6.02025 -0.128766 0.423323 2.611400
8.62056 7.99380 2.53208 1.654154 -0.857629 -0.329924
6.32613 7.95500 4.36432 -0.886826 0.615941 -2.429009
9.70261 5.71006 7.81138 0.852679 -1.288027 -1.616110
7.35300 5.89255 12.88015 -0.582123 -1.165519 -1.382030
8.98072 8.13604 9.49166 1.227397 1.610214 0.474963
6.61561 8.16065 11.12444 -1.496090 0.191139 -1.541483
4.51607 4.38598 2.42030 -0.583066 1.009940 -1.339433
1.86450 1.98281 5.82022 -0.076623 2.140045 -1.108391
4.65637 1.88772 1.68829 -1.296906 1.939021 1.539011
1.62365 4.49408 4.73712 -0.197553 0.558477 1.629009
2.41491 2.81503 3.13972 -0.107575 -0.924126 0.779044
0.93794 0.16030 0.53658 1.866547 0.150488 -0.907080
3.76877 5.37820 13.53144 0.777923 -0.186396 0.402868
4.27176 4.72926 9.03047 -0.383139 -0.333605 -0.906639
2.31224 2.45992 12.66771 0.799293 -0.892630 0.942533
4.34846 2.23340 8.27519 -0.212973 -0.324406 -0.473770
1.79981 4.80825 11.72079 0.547129 1.153875 1.752523
2.38964 2.77068 10.00304 0.307868 1.454945 0.450161
0.73117 10.00175 7.07065 -2.583497 -1.203022 2.521817
3.66833 5.33281 6.37441 -2.683547 -0.589390 -1.801731
3.82375 9.20918 2.21912 0.346310 -1.386932 0.609563
1.61678 7.00851 5.56014 0.272157 1.070808 -1.087431
4.22313 6.78148 1.33060 -0.715613 2.109712 1.559322
1.62207 9.36015 4.53572 -1.273462 -1.512083 -1.208715
2.11241 7.26567 2.93156 -1.270662 0.299533 0.617501
0.95238 4.90163 0.64915 -1.858490 0.062288 0.652556
3.17278 9.69053 -0.27803 -2.100091 0.787535 -1.303348
4.07186 9.46582 8.91156 -0.544419 2.447221 -1.313171
1.93127 7.34312 12.66099 1.114407 -1.937885 -0.381337
4.30873 7.06450 8.19844 -0.596459 1.227087 -0.165620
1.84253 9.70398 11.48259 -0.136487 -0.498492 -0.661770
2.31071 7.74218 9.86833 -0.557877 -0.533503 -0.335920
1.12197 5.30160 7.30761 -1.626705 -0.071372 1.010563
3.71180 0.37282 6.55384 2.072216 -0.792697 2.086403
8.94196 4.58446 2.06289 -0.158374 -0.965631 1.894478
7.37649 2.19018 5.70001 0.329241 1.105944 -0.441386
9.32695 2.25088 1.38217 0.604285 -3.401942 -1.837210
6.90305 4.56918 4.83415 -0.275573 0.633117 -0.148602
7.14937 2.86269 2.95349 1.770811 -0.529172 0.591254
6.22112 0.14130 0.57847 -2.938733 -0.823287 2.456737
8.92558 5.70676 13.19114 1.796933 -0.332464 1.780117
9.60661 4.72772 9.09459 -0.673417 0.618772 -0.149236
7.36481 2.50485 12.71735 -0.528734 -0.131069 -2.229335
9.64730 2.32894 8.12678 -0.431916 1.886043 2.281138
6.93727 4.86611 11.62176 -0.385873 -0.306759 0.485128
7.58892 2.97679 9.93066 0.898234 -0.033817 -0.445227
6.18762 0.52482 7.43885 -0.318541 0.189963 -0.480772
8.70214 5.37335 6.50873 1.068946 -0.455274 0.912024
9.01348 9.53068 2.13002 -0.398573 0.133430 -0.095021
7.01118 7.09656 5.49011 0.729262 -0.274546 1.030545
9.15971 6.94971 1.35248 0.159399 0.951043 0.146331
6.53364 9.53342 4.66774 -0.177214 -0.040493 0.179792
7.08550 7.84288 2.90210 -1.669485 -0.569213 -0.293639
6.00061 5.06157 0.39142 0.206270 0.050246 0.102295
8.57701 10.15521 13.25504 -0.055901 1.957302 0.945446
9.36210 9.74158 9.15783 -0.245858 -0.020557 -2.005897
7.25195 7.46021 12.43432 -0.102727 -0.674873 -0.023426
9.20194 7.17373 8.20446 1.366906 0.487131 -0.160154
6.73867 9.75875 11.44122 -0.264467 0.098261 -0.552836
7.40665 7.97209 9.64868 -2.589492 -0.280346 1.923159
6.18231 5.54417 7.39173 0.982217 -1.025067 -2.049829
8.26651 10.04585 6.69236 -2.316149 -1.272297 -2.694756
4.82566 2.59394 4.64364 -0.370567 1.969294 -1.763716
4.86139 2.74810 10.98609 3.941933 -0.373117 -2.399226
4.63671 7.23920 4.15078 1.871307 0.500494 0.403068
4.77911 7.70225 10.97949 1.049022 2.318685 0.433257
9.81576 2.50558 4.16485 -0.058316 -0.436411 -0.546022
10.13462 2.78245 11.09261 -2.944528 -0.020939 0.309993
9.46988 7.64269 4.11990 3.093198 -2.824135 -1.245742
9.83611 7.98548 11.09941 0.649603 -1.070527 0.209384
9.62218 1.36538 4.19442 0.699464 1.445219 -0.163720
4.05452 3.16319 5.21296 1.148479 0.123019 0.327136
10.34314 1.75139 10.79495 -0.183999 -0.787223 0.647419
4.39947 3.26835 11.68702 -2.318501 2.290414 3.851637
9.72003 6.46670 4.25787 -1.227712 1.974578 -0.410865
4.07253 7.46941 5.02811 -0.515138 -0.176224 0.881364
9.51132 7.13648 11.73760 0.739986 -0.496016 -0.866488
4.21863 8.44269 11.62144 0.738319 -0.169623 -0.027305
4.76603 1.60758 4.98365 -0.354381 -1.908769 0.212394
9.37548 2.84932 5.09691 -0.461790 0.314707 0.330679
4.71152 1.71715 11.13696 -0.162517 -1.594380 0.298200
9.31862 2.88927 11.91586 1.409864 -0.471446 -1.003178
4.93006 6.19778 4.04299 -0.289618 -0.682055 0.413399
9.07528 7.96212 5.05228 -0.467335 0.515156 0.892460
4.42389 6.79629 11.37748 0.079538 -1.769511 0.537904
9.31220 8.66923 11.76302 0.186712 1.232089 -0.055576
-----------------------------------------------------------------------------------
total drift: 0.012741 0.014196 0.025224
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -809.7400633001 eV
energy without entropy= -809.8060612130 energy(sigma->0) = -809.76206260
d Force =-0.9842902E+00[-0.162E+02, 0.142E+02] d Energy =-0.8638876E+00-0.120E+00
d Force = 0.1332110E+03[ 0.279E+03,-0.127E+02] d Ewald = 0.1531829E+03-0.200E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 927360 0
maximum distance moved by ions : 0.16E-01
--------------------------------------- Ionic step 1344 -------------------------------------------
RANDOM_SEED = 599167370 928050 0
--------------------------------------- Ionic step 1345 -------------------------------------------
RANDOM_SEED = 599167370 928740 0
--------------------------------------- Ionic step 1346 -------------------------------------------
RANDOM_SEED = 599167370 929430 0
--------------------------------------- Ionic step 1347 -------------------------------------------
RANDOM_SEED = 599167370 930120 0
--------------------------------------- Ionic step 1348 -------------------------------------------
RANDOM_SEED = 599167370 930810 0
--------------------------------------- Ionic step 1349 -------------------------------------------
RANDOM_SEED = 599167370 931500 0
--------------------------------------- Ionic step 1350 -------------------------------------------
RANDOM_SEED = 599167370 932190 0
--------------------------------------- Ionic step 1351 -------------------------------------------
RANDOM_SEED = 599167370 932880 0
--------------------------------------- Ionic step 1352 -------------------------------------------
RANDOM_SEED = 599167370 933570 0
--------------------------------------- Ionic step 1353 -------------------------------------------
--------------------------------------------
Iteration 1353( 1) number of electron 512.0000205 magnetization
--------------------------------------------
Iteration 1353( 2) number of electron 512.0000205 magnetization
--------------------------------------------
Iteration 1353( 3) number of electron 512.0000205 magnetization
--------------------------------------------
Iteration 1353( 4) number of electron 511.9999952 magnetization
--------------------------------------------
Iteration 1353( 5) number of electron 511.9999949 magnetization
--------------------------------------------
Iteration 1353( 6) number of electron 511.9999946 magnetization
--------------------------------------------
Iteration 1353( 7) number of electron 511.9999947 magnetization
--------------------------------------------
Iteration 1353( 8) number of electron 511.9999946 magnetization
--------------------------------------------
Iteration 1353( 9) number of electron 511.9999946 magnetization
--------------------------------------------
Iteration 1353( 10) number of electron 511.9999946 magnetization
--------------------------------------------
Iteration 1353( 11) number of electron 511.9999946 magnetization
--------------------------------------------
Iteration 1353( 12) number of electron 511.9999946 magnetization
--------------------------------------------
Iteration 1353( 13) number of electron 511.9999946 magnetization
--------------------------------------------
Iteration 1353( 14) number of electron 511.9999946 magnetization
--------------------------------------------
Iteration 1353( 15) number of electron 511.9999946 magnetization
--------------------------------------------
Iteration 1353( 16) number of electron 511.9999946 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -3.8271636 5.8208624 -18.5201554 5.4472153 -2.9534911 -8.1970910
in kB -4.4846442 6.8208467 -21.7017915 6.3830097 -3.4608807 -9.6052951
external PRESSURE = -6.4551963 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.48 kB
total pressure = 1.03 kB
Total+kin. 2.961 15.547 -15.428 7.090 -3.848 -10.383
energy-cutoff : 400.00
volume of cell : 1367.29
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62568 0.35564 1.23682 -0.412336 -0.779330 -0.197740
2.11495 0.48232 6.19494 1.172872 0.018023 0.131376
3.99391 2.89081 2.79172 0.748948 -0.245325 2.237866
1.39661 2.85137 4.45327 1.061596 1.851211 -0.280825
4.65520 0.67643 7.91858 -1.307091 -0.072678 -0.587142
2.45414 0.85809 13.19683 -1.289699 1.177269 -3.302370
3.93887 3.12093 9.49650 2.960208 0.843091 2.069180
1.68530 3.17810 11.45479 -1.807337 1.068744 0.758970
4.57194 5.22957 1.09565 -1.312386 1.158170 -3.555127
2.06893 5.54878 5.97772 -2.545084 1.550167 1.194261
3.69576 7.73909 2.63599 -0.269008 -3.872038 2.227102
1.19727 7.79515 4.17076 -0.983085 1.650063 -2.382684
4.58017 5.55478 7.74389 -0.505644 2.518495 -2.258911
2.24778 5.64369 13.01920 -0.479366 2.406413 1.740736
3.95408 8.00940 9.42110 -3.310176 0.365495 2.093102
1.47108 8.03890 11.17302 0.061157 0.789593 0.900759
9.68234 0.52715 1.08510 0.219697 -0.910120 -0.484868
7.30119 0.66097 6.31357 0.075540 -0.345049 -0.134707
8.81441 2.99135 2.77023 1.493400 -0.943748 -2.255361
6.54089 2.95086 4.64694 -0.026031 2.547145 -1.483698
9.78295 0.70869 8.04555 0.931299 -0.510758 0.549364
7.51631 0.97975 13.16095 0.233958 -2.392870 -1.369427
9.17870 3.19807 9.73334 1.320971 1.807735 -1.241279
6.68699 3.27287 11.30253 0.287324 1.510405 -0.273523
9.47282 5.40801 0.99934 0.389299 1.772393 -1.378141
7.15056 5.62279 6.17221 2.299513 -1.939163 0.403404
8.63541 7.95528 2.56758 -0.484524 -0.189917 -1.664713
6.31261 7.96274 4.37980 -0.281389 -4.290246 0.310715
9.71281 5.65961 7.81556 1.429085 0.478665 -0.318456
7.35891 5.90938 12.88330 0.690604 0.665018 -0.877549
8.99954 8.13345 9.51922 -1.763456 -1.981119 0.438335
6.48960 8.25384 11.06613 1.979368 -2.490216 0.935543
4.59548 4.33342 2.39219 -0.908654 0.171022 0.186662
1.79965 2.02192 5.79003 0.765248 0.104508 -0.018385
4.52113 1.86696 1.65730 -0.498018 1.844028 0.473504
1.56723 4.43939 4.94852 -0.157015 -0.800740 -1.399007
2.42040 2.72754 3.15354 -0.700872 -0.195260 -0.376458
0.97743 0.09085 0.51458 -1.470952 -0.640363 2.031752
3.80646 5.30134 13.53499 -0.358150 0.534789 0.970861
4.33453 4.64888 8.99229 -1.414788 -1.512731 1.387946
2.28878 2.47325 12.76566 0.803712 -1.209817 0.533148
4.31624 2.23423 8.21916 -0.218427 -0.137509 -0.127525
1.69232 4.81391 11.75917 0.522206 -1.036212 -0.352195
2.51537 2.91783 10.13209 -1.096930 -0.295892 -1.787922
0.61962 9.97894 7.08300 -0.695989 -0.139882 -0.038058
3.64498 5.40229 6.28808 1.521662 -0.647778 2.312081
3.74540 9.27262 2.25641 0.885731 1.327573 -1.085542
1.69235 7.14224 5.47929 1.865557 -3.645191 3.515957
4.16672 6.77648 1.41310 0.456255 -0.202694 -0.670290
1.55343 9.41122 4.44310 -0.941576 -0.375416 -0.001201
2.12471 7.26323 2.94671 0.344314 0.709369 -0.798575
0.86440 4.95073 0.59796 -0.431537 -0.172967 0.266928
3.52033 0.07826 0.07757 2.720047 -0.761867 1.005338
3.89402 9.54137 8.87084 0.678020 0.250471 0.776198
1.95443 7.25459 12.57332 1.165499 -0.985857 -0.413337
4.22146 7.12616 8.13897 0.992876 -1.630952 -1.001225
1.76990 9.68657 11.50855 0.084054 -0.439782 0.268723
2.29911 7.68585 9.79538 0.428439 0.128277 0.442747
1.07886 5.34798 7.29141 0.762146 0.353430 -0.055315
3.20754 9.97572 6.35163 -0.972339 0.178317 -0.300114
8.97612 4.52489 2.26086 0.544375 0.518012 -0.260519
7.34621 2.19184 5.76686 1.196392 -1.689247 1.645900
9.41884 2.05224 1.38777 -1.521572 3.043919 1.642509
6.81702 4.53987 5.00049 -0.499688 0.653913 0.717985
7.27481 2.94059 3.20195 -0.065578 -1.537073 -1.159717
6.11548 0.18233 0.65075 0.298626 -0.742614 0.051480
8.95259 5.85766 13.33862 -1.151347 -1.926126 -0.293782
9.66352 4.69191 9.09762 -1.103568 -0.994499 1.320273
7.24873 2.44377 12.56303 1.122415 -0.199928 1.443771
9.51494 2.23896 8.47271 0.308756 -0.668646 -1.331904
6.96091 4.87108 11.66679 0.095592 -0.044594 0.397475
7.60702 3.05703 9.98416 -0.784032 -0.250645 -0.347629
6.15519 0.60007 7.42338 0.574387 -0.414005 0.272293
8.80048 5.34259 6.53482 -2.522617 -0.791763 -0.647285
8.88889 9.55021 2.12467 -0.188894 -1.804343 1.290337
7.08217 7.09929 5.65969 -0.896370 2.784469 -1.940159
9.06027 7.03379 1.21482 0.484572 -0.095079 2.247876
6.45121 9.47829 4.66868 0.418414 3.410937 1.400101
7.02171 7.70353 2.93514 1.206693 0.119520 -0.747024
5.99880 5.07300 0.36882 0.075706 -0.125097 0.869415
8.56375 10.22732 13.31963 -1.879492 1.224330 -0.931124
9.26533 9.65665 9.11572 0.180930 0.823286 -0.366447
7.16728 7.44123 12.36915 -0.260385 -0.279948 -0.396569
9.27253 7.20529 8.12754 0.564839 0.659734 2.103112
6.73055 9.75892 11.44930 0.256940 3.332935 1.870283
7.28789 7.92139 9.68067 1.141776 0.159676 -0.094683
6.17436 5.47350 7.47370 0.040740 -0.536360 -0.548518
8.18469 9.86196 6.68122 0.059225 0.738968 -0.655847
4.80114 2.66982 4.46078 0.691705 4.937389 -0.232729
4.96607 2.79016 11.10869 0.002251 0.879159 -1.466564
4.68101 7.12602 4.19049 -0.036857 2.431731 -0.553698
4.78624 7.75811 11.07681 -1.099015 -1.187152 -0.546182
9.88073 2.51237 4.13735 0.275589 -0.266681 2.429456
10.17617 2.74136 11.16540 -0.341650 -1.716633 1.806487
9.57238 7.56835 4.04479 2.082749 -1.267152 0.166297
9.79583 7.90740 11.24523 1.978048 -0.082216 -3.996468
10.00915 1.40263 4.31060 -0.561250 0.686460 -0.516534
4.51575 3.46623 5.28369 -0.351955 -1.212817 -1.598878
10.28369 1.62443 11.06918 0.325338 0.406278 -0.603161
4.57339 3.30984 11.97852 -0.750204 0.627881 0.162412
9.61260 6.43638 4.21654 -0.381792 1.159902 -0.106194
4.09705 7.23129 5.10774 -0.039473 0.211355 -0.096063
9.79576 6.91904 11.62660 -0.600093 -1.034833 0.505490
4.35543 8.36204 11.89523 -0.351518 0.023607 -0.371234
4.47274 1.80180 4.76319 -1.649320 -4.992523 2.100971
9.49035 2.90256 5.16317 0.125314 -0.466681 -1.454970
4.88649 1.77737 11.44772 -0.053584 -1.167407 -0.196753
9.63860 2.61187 12.15690 0.232508 1.153159 -0.808087
5.13072 6.14107 4.20740 -0.499663 -0.846646 -0.665542
9.30599 8.04006 4.98259 -0.797777 0.098244 0.421574
4.66994 6.66843 11.42754 0.242607 1.266485 -0.712007
9.48035 8.65729 11.90873 -0.879642 0.932856 1.123561
-----------------------------------------------------------------------------------
total drift: -0.032101 -0.070113 0.033674
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.1810617684 eV
energy without entropy= -810.1921785063 energy(sigma->0) = -810.18476735
d Force = 0.4513146E+00[-0.164E+02, 0.173E+02] d Energy = 0.4409985E+00 0.103E-01
d Force =-0.1094245E+03[-0.143E+03,-0.759E+02] d Ewald =-0.1252272E+03 0.158E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 934260 0
maximum distance moved by ions : 0.16E-01
--------------------------------------- Ionic step 1354 -------------------------------------------
RANDOM_SEED = 599167370 934950 0
--------------------------------------- Ionic step 1355 -------------------------------------------
RANDOM_SEED = 599167370 935640 0
--------------------------------------- Ionic step 1356 -------------------------------------------
RANDOM_SEED = 599167370 936330 0
--------------------------------------- Ionic step 1357 -------------------------------------------
RANDOM_SEED = 599167370 937020 0
--------------------------------------- Ionic step 1358 -------------------------------------------
RANDOM_SEED = 599167370 937710 0
--------------------------------------- Ionic step 1359 -------------------------------------------
RANDOM_SEED = 599167370 938400 0
--------------------------------------- Ionic step 1360 -------------------------------------------
RANDOM_SEED = 599167370 939090 0
--------------------------------------- Ionic step 1361 -------------------------------------------
RANDOM_SEED = 599167370 939780 0
--------------------------------------- Ionic step 1362 -------------------------------------------
RANDOM_SEED = 599167370 940470 0
--------------------------------------- Ionic step 1363 -------------------------------------------
RANDOM_SEED = 599167370 941160 0
--------------------------------------- Ionic step 1364 -------------------------------------------
RANDOM_SEED = 599167370 941850 0
--------------------------------------- Ionic step 1365 -------------------------------------------
RANDOM_SEED = 599167370 942540 0
--------------------------------------- Ionic step 1366 -------------------------------------------
RANDOM_SEED = 599167370 943230 0
--------------------------------------- Ionic step 1367 -------------------------------------------
--------------------------------------------
Iteration 1367( 1) number of electron 511.9999946 magnetization
--------------------------------------------
Iteration 1367( 2) number of electron 511.9999946 magnetization
--------------------------------------------
Iteration 1367( 3) number of electron 511.9999946 magnetization
--------------------------------------------
Iteration 1367( 4) number of electron 511.9999882 magnetization
--------------------------------------------
Iteration 1367( 5) number of electron 511.9999885 magnetization
--------------------------------------------
Iteration 1367( 6) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 1367( 7) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 1367( 8) number of electron 511.9999885 magnetization
--------------------------------------------
Iteration 1367( 9) number of electron 511.9999886 magnetization
--------------------------------------------
Iteration 1367( 10) number of electron 511.9999885 magnetization
--------------------------------------------
Iteration 1367( 11) number of electron 511.9999885 magnetization
--------------------------------------------
Iteration 1367( 12) number of electron 511.9999885 magnetization
--------------------------------------------
Iteration 1367( 13) number of electron 511.9999885 magnetization
--------------------------------------------
Iteration 1367( 14) number of electron 511.9999885 magnetization
--------------------------------------------
Iteration 1367( 15) number of electron 511.9999885 magnetization
--------------------------------------------
Iteration 1367( 16) number of electron 511.9999885 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -4.4486130 -9.3812610 -16.3678136 -7.1891898 9.5184799 -10.4843764
in kB -5.1938455 -10.9528117 -19.1097530 -8.3935243 11.1130175 -12.2407212
external PRESSURE = -11.7521367 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.76 kB
total pressure = -5.00 kB
Total+kin. 1.563 -4.192 -12.359 -8.098 10.612 -12.588
energy-cutoff : 400.00
volume of cell : 1372.29
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66687 0.37551 1.28745 -4.135207 0.913231 1.424951
2.05701 0.49265 6.18514 1.289334 -1.481186 1.696483
4.07371 2.97740 2.86058 -2.280486 -1.329709 0.895530
1.47973 2.88104 4.45444 -0.785433 2.429050 1.423244
4.49794 0.64939 7.98357 1.014685 -0.431137 -1.781089
2.40998 0.90715 13.24382 1.223873 0.689986 -0.624628
4.00362 3.10422 9.59936 -0.909805 1.530057 -1.115118
1.66381 3.17352 11.41623 -1.524547 0.923744 -1.175907
4.47855 5.29031 0.97559 -0.016259 0.741405 -0.034228
2.06071 5.58579 6.09199 -1.123267 0.596348 0.084724
3.73420 7.66605 2.64335 -0.925455 -0.322953 -0.558763
1.24393 7.86211 4.19894 -0.458870 -2.484524 0.571615
4.48892 5.59256 7.73894 -0.135012 1.924837 0.584002
2.20082 5.74546 13.07447 0.299704 -0.533105 -0.985228
3.78054 7.97302 9.52871 0.030884 2.278120 -1.230067
1.50357 8.10646 11.26928 -1.311659 -2.300220 -1.235996
9.63168 0.51066 1.16251 0.753342 0.613631 -1.702744
7.33186 0.65537 6.31987 -2.426258 1.535865 0.443353
8.87712 2.97678 2.75999 0.767443 1.012670 0.213286
6.57976 3.10096 4.66926 0.140826 -1.239335 0.329883
9.80034 0.66490 8.13569 1.027151 -1.261669 -1.102802
7.45323 1.02366 13.22460 -1.118303 -0.229431 -0.924915
9.21821 3.10440 9.78219 0.054297 2.832606 -0.121951
6.79239 3.38114 11.30744 -1.191477 -0.167050 -1.787365
9.41278 5.50695 0.97825 -0.197860 -4.537001 -0.616095
7.23018 5.68544 6.33514 -1.768866 -1.556930 -1.514769
8.57714 7.93626 2.57370 2.436487 -0.505307 -1.383643
6.36041 7.86264 4.37807 0.549958 -1.055858 0.465764
9.77657 5.65373 7.89671 0.724617 0.972666 3.662544
7.27072 5.95868 12.93587 2.420528 -0.866558 -2.221155
8.90045 8.12091 9.49633 0.363036 -0.747395 2.220177
6.50129 8.30469 11.13926 -0.787968 -0.222526 1.658605
4.53274 4.43949 2.37629 -0.559668 1.098851 -0.419952
1.95108 1.99340 5.77178 -0.243027 2.557213 -0.649540
4.31366 2.01582 1.58126 1.333060 -2.188542 -0.255849
1.67421 4.52383 4.98902 -0.985320 -2.713441 -2.112772
2.38032 2.65950 3.14029 1.702814 0.771688 -0.717786
0.54877 9.79628 0.35494 -1.321685 0.740473 -0.426983
3.36205 4.78875 -0.09274 -0.655744 -0.195662 -0.234942
4.24626 4.59488 8.92268 -0.727854 -0.911382 2.211866
2.38050 2.51433 12.66021 1.010807 -3.689753 2.774596
4.21920 2.20945 8.28851 -0.112962 -0.712600 -0.588956
1.84066 4.76552 11.78987 -0.181285 0.324988 0.419625
2.40626 2.92193 9.98453 -0.107552 -0.034500 0.207878
0.63133 9.88570 7.11734 -0.925913 0.559357 0.123770
3.57001 5.25104 6.46255 1.313489 -0.131217 0.261520
3.89472 9.24392 2.37209 0.385899 2.364872 -2.419138
1.93683 7.11986 5.58136 -1.077309 0.818853 -1.253481
4.10977 6.87368 1.24100 0.266815 -0.487755 0.664111
1.38053 9.43712 4.44922 -0.308703 0.341541 -0.228356
2.12569 7.28411 2.95838 1.028008 0.576039 -0.610573
0.73377 5.03994 0.48352 0.454714 0.406426 -0.011318
3.09884 9.79619 -0.29666 0.643343 0.121618 0.904247
3.94550 9.63498 9.04590 -0.546468 -1.676973 0.284245
2.27019 7.22481 12.40368 -0.149375 -0.377228 1.365736
4.18888 7.17755 8.19319 0.248679 -1.583035 -0.804702
1.78816 9.61092 11.62000 -0.133629 3.075991 1.102245
2.22088 7.69276 9.86578 0.173341 0.222249 -0.433041
1.08266 5.41773 7.37791 0.617313 -0.224089 -0.183088
3.14321 9.91105 6.26253 0.120885 0.387781 1.752398
9.11266 4.53645 2.26904 0.103416 -0.560692 0.319128
7.35665 2.35116 5.93947 -0.037757 -2.758842 -0.369431
9.22378 2.01544 1.51914 0.247470 0.453264 -1.315418
6.85576 4.63674 5.03563 0.202655 2.161440 1.066921
7.31162 2.79213 3.22363 0.002433 -0.056425 0.006098
5.63994 9.83194 0.42005 2.462234 0.460272 -1.651450
8.73125 5.66676 13.53693 1.024604 -0.585343 -0.621622
9.64117 4.74511 9.27587 -0.317653 -1.766216 0.247098
7.27511 2.51266 12.56239 0.543742 -1.005187 2.334750
9.42166 2.16783 8.45674 0.987567 1.360692 0.248575
7.18338 4.92006 11.62387 -0.907126 1.074459 1.016758
7.57977 3.04769 9.89861 0.135651 -0.060252 0.785437
6.04184 0.61987 7.41751 1.782502 -0.742422 -0.964809
8.68990 5.22863 6.85565 -1.612229 -0.445015 -1.849003
8.89291 9.46536 2.11987 -0.491041 -1.242922 1.186592
7.12768 7.19189 5.72818 -0.201338 0.036213 -0.867077
8.94356 6.90292 1.34005 -0.527765 4.818196 1.266976
6.49848 9.43331 4.64615 0.208082 2.578310 1.747624
7.06256 7.73263 2.92480 -0.906656 -0.760885 -0.266368
5.99516 5.16877 0.40401 -2.605621 -0.704281 1.584362
8.47665 10.45534 13.33413 0.899192 -0.349864 0.183888
9.17888 9.68916 9.23426 -0.103378 0.822515 -1.346192
7.12592 7.44901 12.39422 0.071643 0.843335 -0.009037
9.43855 7.26404 8.25148 -0.163572 -1.221744 -0.610565
6.64912 9.87513 11.53866 -0.107656 0.069799 0.622624
7.22936 7.96690 9.79497 3.218898 -0.368525 -2.543391
6.05076 5.48925 7.45654 2.069210 0.036129 -0.989000
8.32025 9.98034 6.54539 -0.516990 -0.081222 0.310463
4.76698 2.64387 4.52286 1.191964 -2.557740 -1.176365
4.99964 2.82344 11.05517 0.830607 1.420591 2.464454
4.73404 7.20713 4.06762 -0.406519 -1.269298 -0.197524
4.82680 7.71299 10.96016 -0.618122 -0.820404 0.953720
9.97260 2.41873 4.13464 2.116229 0.295079 -1.488715
10.10816 2.61674 11.45710 0.771264 1.986045 -2.497525
9.63058 7.63160 3.97470 1.037337 -0.784055 2.803416
9.94978 7.79056 11.04760 -1.819261 0.080107 0.828675
0.26218 1.23060 3.95369 -1.501121 0.427769 0.094839
4.35787 3.28286 5.22209 -1.385201 1.811540 1.645149
10.13440 1.56099 11.30122 0.278343 -1.204048 0.242641
4.49925 3.34885 11.97331 0.473480 -0.868608 -1.328776
9.51900 6.55076 4.36961 -0.100811 1.378195 -0.491885
4.24246 7.60445 4.93635 -1.112625 -0.345265 0.854965
9.92060 6.68123 11.17310 -0.020502 0.362625 0.211491
4.33268 8.07281 11.85945 -0.480040 0.474680 0.275041
4.32852 1.61099 4.82836 1.374548 1.256405 -0.432647
9.32683 2.52147 4.95413 -0.497562 -0.386268 1.976365
5.06064 1.75830 11.31563 -0.201735 -0.112369 -0.080318
9.69885 2.88207 12.42754 -0.588038 0.249796 -0.104265
4.63094 6.08793 3.90578 0.453324 0.828159 1.094386
9.18136 8.34116 4.74914 0.320459 -0.888361 -0.304509
4.80797 6.62305 11.19316 0.244039 0.185191 -0.426170
9.30224 8.24086 11.88677 0.899442 -0.696667 -0.701756
-----------------------------------------------------------------------------------
total drift: -0.017873 -0.008028 0.018078
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.9863194666 eV
energy without entropy= -811.0700822983 energy(sigma->0) = -811.01424041
d Force = 0.8745149E+00[-0.153E+02, 0.171E+02] d Energy = 0.8052577E+00 0.693E-01
d Force =-0.9338368E+01[ 0.752E+01,-0.262E+02] d Ewald =-0.3648374E+02 0.271E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 943920 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 1368 -------------------------------------------
RANDOM_SEED = 599167370 944610 0
--------------------------------------- Ionic step 1369 -------------------------------------------
RANDOM_SEED = 599167370 945300 0
--------------------------------------- Ionic step 1370 -------------------------------------------
RANDOM_SEED = 599167370 945990 0
--------------------------------------- Ionic step 1371 -------------------------------------------
RANDOM_SEED = 599167370 946680 0
--------------------------------------- Ionic step 1372 -------------------------------------------
RANDOM_SEED = 599167370 947370 0
--------------------------------------- Ionic step 1373 -------------------------------------------
RANDOM_SEED = 599167370 948060 0
--------------------------------------- Ionic step 1374 -------------------------------------------
RANDOM_SEED = 599167370 948750 0
--------------------------------------- Ionic step 1375 -------------------------------------------
RANDOM_SEED = 599167370 949440 0
--------------------------------------- Ionic step 1376 -------------------------------------------
RANDOM_SEED = 599167370 950130 0
--------------------------------------- Ionic step 1377 -------------------------------------------
RANDOM_SEED = 599167370 950820 0
--------------------------------------- Ionic step 1378 -------------------------------------------
RANDOM_SEED = 599167370 951510 0
--------------------------------------- Ionic step 1379 -------------------------------------------
RANDOM_SEED = 599167370 952200 0
--------------------------------------- Ionic step 1380 -------------------------------------------
RANDOM_SEED = 599167370 952890 0
--------------------------------------- Ionic step 1381 -------------------------------------------
RANDOM_SEED = 599167370 953580 0
--------------------------------------- Ionic step 1382 -------------------------------------------
RANDOM_SEED = 599167370 954270 0
--------------------------------------- Ionic step 1383 -------------------------------------------
RANDOM_SEED = 599167370 954960 0
--------------------------------------- Ionic step 1384 -------------------------------------------
RANDOM_SEED = 599167370 955650 0
--------------------------------------- Ionic step 1385 -------------------------------------------
RANDOM_SEED = 599167370 956340 0
--------------------------------------- Ionic step 1386 -------------------------------------------
RANDOM_SEED = 599167370 957030 0
--------------------------------------- Ionic step 1387 -------------------------------------------
RANDOM_SEED = 599167370 957720 0
--------------------------------------- Ionic step 1388 -------------------------------------------
--------------------------------------------
Iteration 1388( 1) number of electron 511.9999885 magnetization
--------------------------------------------
Iteration 1388( 2) number of electron 511.9999885 magnetization
--------------------------------------------
Iteration 1388( 3) number of electron 511.9999885 magnetization
--------------------------------------------
Iteration 1388( 4) number of electron 512.0000044 magnetization
--------------------------------------------
Iteration 1388( 5) number of electron 512.0000044 magnetization
--------------------------------------------
Iteration 1388( 6) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 1388( 7) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 1388( 8) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 1388( 9) number of electron 512.0000044 magnetization
--------------------------------------------
Iteration 1388( 10) number of electron 512.0000044 magnetization
--------------------------------------------
Iteration 1388( 11) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 1388( 12) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 1388( 13) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 1388( 14) number of electron 512.0000044 magnetization
--------------------------------------------
Iteration 1388( 15) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 1388( 16) number of electron 512.0000043 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 9.8328586 -12.8015896 -25.1458896 -4.6758398 5.4678232 -18.0551243
in kB 11.4459367 -14.9016872 -29.2710667 -5.4429102 6.3648182 -21.0170630
external PRESSURE = -10.9089391 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.85 kB
total pressure = -4.06 kB
Total+kin. 17.487 -7.430 -22.240 -6.097 6.947 -19.848
energy-cutoff : 400.00
volume of cell : 1376.38
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66782 0.42884 1.29823 -0.977838 -2.768707 -1.253410
2.16951 0.58618 6.22574 -0.309886 -0.667370 0.530873
3.97789 2.94608 2.85733 0.815434 -0.021683 -1.044141
1.51215 2.89942 4.54926 0.099769 2.884095 -0.287620
4.63410 0.55381 7.92679 0.023942 0.849774 2.105726
2.47539 0.80754 13.23112 1.829314 1.684241 -1.076856
4.05465 3.17743 9.52576 -0.801300 -0.644419 -1.154866
1.72027 3.14595 11.38935 -0.721076 0.426489 -0.109300
4.39165 5.30133 1.00851 -3.835791 -0.314010 -0.999243
2.00641 5.60733 6.08910 0.346689 0.858557 -1.864279
3.69117 7.65771 2.70874 0.848208 0.448050 -2.342014
1.22558 7.92299 4.11485 -0.501941 -0.245933 1.839424
4.54433 5.66271 7.72573 1.306755 -0.121150 -0.884554
2.16236 5.75055 12.97112 0.262913 0.915028 3.351826
3.84632 8.01948 9.51451 2.117550 0.790819 -1.595176
1.52970 8.02792 11.24778 -2.447271 -0.201324 1.920286
9.63274 0.45670 1.07272 -1.014915 1.430621 0.837033
7.36938 0.73128 6.41689 -0.464122 -0.876133 -3.023324
9.00490 2.97785 2.69630 0.654985 1.336037 0.033224
6.67114 3.06004 4.66365 0.688357 0.396403 -2.468236
9.89976 0.61772 8.04920 0.402029 0.721645 0.203679
7.42318 1.01445 13.21062 -0.486448 0.534314 -1.065676
9.19470 3.15534 9.63883 -0.434466 -1.630012 2.680432
6.76152 3.33096 11.38161 -0.391080 0.750551 1.462949
9.45866 5.42031 0.93369 -3.087150 0.565882 0.464866
7.20372 5.68567 6.26971 -0.801565 0.389820 -1.940790
8.68477 7.82867 2.59264 0.348152 0.865356 0.500371
6.27795 7.90837 4.41901 1.188513 0.715500 -0.776042
9.74946 5.61422 7.95808 0.474878 0.528293 -0.212938
7.29257 5.91640 13.01449 1.099223 2.187187 0.105448
9.05550 8.12409 9.56793 -0.999441 -2.390903 1.011986
6.57245 8.23454 11.16893 0.387258 0.579773 0.757232
3.99524 4.52330 2.36911 1.219927 -0.973328 0.316776
1.98210 2.17466 5.93702 0.394154 -0.092605 0.364277
4.19218 1.89554 1.57691 0.300675 2.654979 1.284921
1.66746 4.59257 4.85868 -0.682383 -1.541665 0.298098
2.46364 2.72184 3.27436 -0.587281 -0.788836 -0.068468
0.92878 0.17775 0.47725 -0.642666 -0.614825 0.972229
3.24033 4.74790 -0.12155 0.509340 0.800767 0.107446
4.26367 4.64211 8.87807 -0.289606 -0.903735 1.720898
2.47730 2.40286 12.62937 -0.151728 -1.738005 0.573916
4.23825 2.05146 8.35232 0.268641 1.439101 -0.555868
1.82476 4.74007 11.79797 -0.403866 0.305119 -0.660948
2.49536 3.01874 9.96650 -0.627594 -0.074491 -0.027037
0.69397 9.81695 7.06027 -0.227298 0.910746 -0.485592
3.54587 5.33343 6.50837 0.393359 -0.100227 -0.470683
4.06293 9.17273 2.21281 -0.065163 1.197241 0.326177
1.89392 7.15486 5.45740 -0.267912 -0.391997 0.145903
4.21124 6.85195 1.32615 -0.779990 1.109513 1.587766
1.35472 9.59914 4.44320 -0.122265 -1.898971 -0.466470
2.05577 7.55179 2.78166 0.369715 0.011314 -0.152805
0.68457 5.25751 0.40047 3.425163 -1.184041 -1.580615
3.16642 9.71345 -0.31408 -0.933653 -0.136617 0.056035
3.95457 9.63508 9.07455 0.353806 -1.727822 -0.997628
2.06905 7.37379 12.67772 0.817644 -0.861097 -1.697068
4.36467 7.17358 8.16796 -1.142419 2.017969 1.265098
1.75777 9.58596 11.56684 -0.157718 1.566309 0.438194
2.32998 7.76933 9.91902 -0.264725 -1.261198 -1.660977
1.13488 5.43923 7.42122 -2.173814 -0.764249 0.806003
3.19555 9.88993 6.33438 -0.277888 -0.326997 -0.413082
9.29403 4.54010 2.26576 -0.040760 -0.227274 0.216597
7.55391 2.20623 5.71045 -0.134882 -0.983730 1.752714
9.24485 2.04901 1.37821 0.580376 -0.531971 0.213256
6.70961 4.59284 5.14621 0.210536 0.951071 -0.217820
7.46353 2.95943 3.16437 -1.378461 -0.345886 1.311440
6.14305 0.20214 0.69900 0.031590 -0.165383 0.288457
8.77108 5.51324 13.54064 0.037649 -0.041240 0.515437
9.54663 4.66774 9.30294 0.575128 2.016005 -1.871553
7.25319 2.61126 12.84455 -0.274953 -0.066344 -1.708351
9.49134 2.17366 8.38306 0.686736 0.004864 -0.364014
7.04596 4.95505 11.78917 -1.235192 -1.869036 -1.966171
7.55970 3.04329 10.01033 1.728362 -0.184061 -0.725233
6.15654 0.47874 7.40315 -0.422262 0.188309 1.177523
8.64785 5.23833 6.76754 2.153761 -0.145232 0.897673
8.92026 9.44892 2.16288 0.162701 -0.816191 -0.910264
7.06865 7.22962 5.68592 0.327806 -1.485874 0.473242
8.99619 6.96957 1.25993 0.260339 -0.065109 0.150265
6.51209 9.51029 4.73470 -0.214776 0.025506 -0.009958
7.14880 7.54002 3.03519 -1.184866 0.269463 0.517034
5.78028 5.19964 0.33877 2.800108 -0.714942 -0.952862
8.44794 10.44939 13.30244 1.302064 -1.011594 0.108467
9.40373 9.58565 9.08366 -0.055807 1.357060 0.248112
7.43910 7.54402 12.43410 -1.685396 -1.739868 0.428450
9.48616 7.17546 8.30472 -0.261690 -0.280541 0.129539
6.63286 9.89130 11.45506 -0.157725 -0.425882 0.868047
7.39726 7.93968 9.79144 0.991583 0.306708 -0.331596
6.14443 5.53232 7.41578 -1.454804 -0.314110 1.410540
8.27929 9.93783 6.63125 0.604205 -0.468826 0.099591
4.97522 2.49789 4.33893 -0.068216 -1.529342 -0.582809
5.02172 2.83832 10.96461 0.491401 -0.313411 4.750024
4.54445 7.26363 4.28059 1.155065 0.491584 -0.742496
4.85177 7.58309 10.97059 0.085498 0.560157 1.407686
10.13918 2.51678 4.06873 -2.164361 0.700074 2.227818
10.19196 2.71339 11.21452 -0.766947 7.708009 -1.661344
9.73462 7.43202 4.09688 -0.407393 -0.840201 0.050990
9.98278 7.58652 11.07480 2.152309 0.262455 -1.200387
10.20413 1.51005 3.73713 0.579245 -1.684526 0.320757
4.25572 2.80868 5.09805 0.156088 -0.206577 0.671243
10.43906 1.81566 11.26051 1.952615 -8.943940 -0.522251
4.49511 3.17205 11.99672 0.581974 -0.058729 -2.161968
9.72078 6.24654 4.16922 0.292544 2.181281 -0.030439
4.01410 7.72641 5.13414 -0.000938 -0.880450 -0.060162
0.01636 6.31985 10.98434 -0.494087 -0.004649 -0.214234
4.19941 7.91668 11.84896 0.961528 -0.394894 -0.607487
4.98851 1.33919 4.22247 -0.098635 1.494734 0.514638
9.60008 2.49882 5.11817 0.384112 -0.107680 -1.963334
4.93284 1.73494 11.22920 0.358056 0.703812 -0.775014
9.73734 2.75155 12.17004 -1.192473 0.999250 1.121791
4.75009 6.17133 4.20573 -0.629245 0.238785 0.827490
9.26968 7.86060 5.03545 0.085231 -0.473711 -0.817459
5.02196 6.49767 11.06811 -0.398738 -0.088694 -0.155423
9.51597 7.73937 12.00851 -0.848120 0.339152 1.101455
-----------------------------------------------------------------------------------
total drift: -0.007983 -0.002474 -0.018961
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.3648405741 eV
energy without entropy= -811.4093144631 energy(sigma->0) = -811.37966520
d Force = 0.5260443E+00[-0.144E+02, 0.155E+02] d Energy = 0.3785211E+00 0.148E+00
d Force =-0.6800394E+02[-0.193E+02,-0.117E+03] d Ewald =-0.9153997E+02 0.235E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 958410 0
maximum distance moved by ions : 0.22E-01
--------------------------------------- Ionic step 1389 -------------------------------------------
RANDOM_SEED = 599167370 959100 0
--------------------------------------- Ionic step 1390 -------------------------------------------
RANDOM_SEED = 599167370 959790 0
--------------------------------------- Ionic step 1391 -------------------------------------------
RANDOM_SEED = 599167370 960480 0
--------------------------------------- Ionic step 1392 -------------------------------------------
RANDOM_SEED = 599167370 961170 0
--------------------------------------- Ionic step 1393 -------------------------------------------
RANDOM_SEED = 599167370 961860 0
--------------------------------------- Ionic step 1394 -------------------------------------------
RANDOM_SEED = 599167370 962550 0
--------------------------------------- Ionic step 1395 -------------------------------------------
RANDOM_SEED = 599167370 963240 0
--------------------------------------- Ionic step 1396 -------------------------------------------
RANDOM_SEED = 599167370 963930 0
--------------------------------------- Ionic step 1397 -------------------------------------------
RANDOM_SEED = 599167370 964620 0
--------------------------------------- Ionic step 1398 -------------------------------------------
--------------------------------------------
Iteration 1398( 1) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 1398( 2) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 1398( 3) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 1398( 4) number of electron 511.9999916 magnetization
--------------------------------------------
Iteration 1398( 5) number of electron 511.9999913 magnetization
--------------------------------------------
Iteration 1398( 6) number of electron 511.9999913 magnetization
--------------------------------------------
Iteration 1398( 7) number of electron 511.9999914 magnetization
--------------------------------------------
Iteration 1398( 8) number of electron 511.9999914 magnetization
--------------------------------------------
Iteration 1398( 9) number of electron 511.9999913 magnetization
--------------------------------------------
Iteration 1398( 10) number of electron 511.9999914 magnetization
--------------------------------------------
Iteration 1398( 11) number of electron 511.9999914 magnetization
--------------------------------------------
Iteration 1398( 12) number of electron 511.9999914 magnetization
--------------------------------------------
Iteration 1398( 13) number of electron 511.9999914 magnetization
--------------------------------------------
Iteration 1398( 14) number of electron 511.9999914 magnetization
--------------------------------------------
Iteration 1398( 15) number of electron 511.9999914 magnetization
--------------------------------------------
Iteration 1398( 16) number of electron 511.9999914 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -17.5959881 -7.8621443 -23.8673737 -5.8723584 5.2286756 2.5384779
in kB -20.4739530 -9.1480610 -27.7710741 -6.8328297 6.0838674 2.9536663
external PRESSURE = -19.1310294 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.25 kB
total pressure = -11.88 kB
Total+kin. -14.247 -2.148 -19.255 -7.675 6.424 3.407
energy-cutoff : 400.00
volume of cell : 1376.96
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.54362 0.37940 1.21133 1.792063 2.349103 0.317299
2.15457 0.53732 6.16900 -0.180936 0.904215 0.284243
3.96206 2.91852 2.81801 0.423495 -0.750202 1.559456
1.46355 3.00463 4.63575 0.543664 -2.028155 -1.891187
4.62777 0.58170 7.90100 0.865568 2.287473 0.269276
2.44292 0.85554 13.17172 -0.635771 0.706590 -0.144325
4.02093 3.18410 9.50872 -0.070418 0.080775 1.068929
1.64149 3.16838 11.41990 0.111800 0.034989 0.379082
4.32362 5.27778 0.92880 2.541868 0.794396 1.519817
2.06813 5.63085 6.01192 -1.164855 0.821027 1.678624
3.71997 7.69939 2.71496 1.342092 0.105065 -1.739143
1.21113 7.96617 4.05168 -0.532680 -4.051207 -0.753410
4.63031 5.64698 7.72757 -1.203521 0.975531 0.575676
2.19419 5.81828 12.99346 -2.278185 -1.553460 -1.190327
3.84158 8.07547 9.41480 -1.158135 -2.075707 2.196719
1.42310 7.96227 11.28256 2.451253 1.708232 -2.111364
9.56968 0.51410 1.09236 1.130134 0.222138 -4.351960
7.35289 0.66339 6.35536 -1.338531 -0.968507 0.334519
8.99989 2.93417 2.68762 -0.474913 1.042171 0.643569
6.68666 3.05170 4.59117 -1.181584 -2.161751 -0.349629
9.90888 0.60296 7.95699 -0.183366 0.326127 1.118245
7.46859 1.10497 13.17439 -1.480686 -0.107874 -0.188615
9.25640 3.06721 9.64662 -0.312207 1.991618 -1.845072
6.72648 3.32914 11.40582 -0.139034 0.539753 -3.070101
9.49214 5.42463 0.92105 0.684483 -1.428862 0.029566
7.19452 5.70765 6.06233 -0.673003 -2.651751 3.052832
8.71476 7.85075 2.57965 -3.985458 1.268585 -1.350032
6.33763 7.96263 4.38562 -1.131429 -1.658068 0.407398
9.76204 5.64120 7.77026 -1.079057 1.586998 2.692119
7.31880 5.92581 12.92537 -0.707271 -1.631027 0.705691
9.06496 8.07513 9.53921 -0.765671 1.121433 0.448084
6.54305 8.25877 11.21008 -0.240487 -1.082443 -1.157103
4.23170 4.43341 2.37496 -0.346049 1.378060 -1.413780
1.95725 2.15360 5.97173 0.047354 0.209560 -0.523472
4.16217 2.02677 1.51402 1.089905 -2.744097 -1.128875
1.50718 4.60246 4.88398 0.408759 -0.127405 -0.214717
2.51753 2.47460 3.39350 -2.173761 1.441281 0.961926
0.93542 0.36889 0.53407 -0.967146 -1.438617 0.096582
3.57525 5.49512 13.62363 2.220278 -1.116120 0.305613
4.20744 4.73395 8.96242 -0.143461 -1.328336 1.124405
2.50768 2.42085 12.62473 -0.656942 -0.519078 0.202866
4.29254 2.19384 8.23689 0.341294 -0.946659 -0.508403
1.74478 4.81054 11.71960 0.204346 0.479284 1.255328
2.48118 2.94891 10.07956 0.707338 0.008842 -2.011214
0.73789 9.89347 7.04703 -0.542310 -0.427058 -0.228051
3.58840 5.36155 6.51548 -0.766325 -0.365266 -1.443836
4.12134 9.23716 2.20072 -0.540362 0.021466 0.646654
1.78700 7.14341 5.39583 0.506763 -0.367094 -0.073373
4.29278 6.83990 1.43275 -0.681695 -0.552018 0.015286
1.16930 9.48926 4.42568 1.018291 2.248581 1.041511
2.06450 7.57108 2.63644 -0.176718 0.660993 2.148288
0.83419 5.09387 0.41366 -2.275018 -0.366584 1.289718
3.02238 9.66641 -0.26028 -0.390218 -0.662717 -0.618010
3.99323 9.58871 8.94623 -0.743566 0.669939 0.202556
2.11674 7.37064 12.65417 -0.047291 0.572419 -1.310300
4.31714 7.18979 8.13248 -0.071029 0.394328 0.216015
1.81941 9.58329 11.50534 -1.029630 0.348052 0.959344
2.20649 7.69987 9.78936 1.036409 0.213020 0.916532
1.08060 5.37697 7.36614 1.765548 0.245724 -2.000036
3.21883 9.93924 6.25040 -0.113409 -0.447800 -0.288251
9.28972 4.50034 2.24035 0.050519 -0.754559 0.521661
7.54751 2.17757 5.74915 -0.904553 -0.067707 0.454064
9.28343 2.05349 1.35806 -0.762846 1.087041 0.278574
6.65562 4.57619 5.01240 0.817793 2.406201 0.339852
7.37496 2.84327 3.14226 1.996006 -0.026626 -0.745397
6.08426 0.34456 0.58159 -1.237337 -0.223176 1.130688
8.78292 5.57812 13.58194 -0.496274 -0.380566 -1.184316
9.50630 4.67715 9.04805 -0.092961 -1.520843 1.106539
7.27380 2.66520 12.72293 1.314727 -1.773945 1.697864
9.62946 2.18294 8.27756 -0.184491 0.186272 0.361083
6.99121 4.90965 11.66624 0.108044 1.024610 0.275999
7.66556 2.91012 10.03907 -0.514521 0.221021 0.708887
5.74672 10.05082 7.23196 0.913217 1.226018 -2.110625
8.64736 5.28885 6.68188 -0.498334 -0.057729 -2.019463
8.78753 9.42684 2.02374 0.222403 -1.720197 1.258765
7.06556 7.21815 5.67448 0.321183 1.113637 -1.166246
9.03793 6.87495 1.36753 0.171755 1.312399 -0.774563
6.43193 9.49536 4.66299 0.259245 3.199719 1.566926
7.04753 7.72205 3.00487 3.021735 -0.813850 -2.204977
5.83869 5.13266 0.29486 -0.412023 -0.310823 -0.072718
8.48869 10.40700 13.12920 2.669457 0.249472 2.795181
9.37718 9.64473 9.05391 -0.391078 -0.864171 0.647595
7.27456 7.41343 12.37534 0.328960 0.138485 1.251581
9.42368 7.26588 8.21000 0.560588 -2.477971 -1.014884
6.63979 9.77644 11.64399 -0.681072 1.673441 -0.482541
7.46323 7.94752 9.92443 0.794357 0.194570 -1.397511
6.15296 5.51232 7.37117 1.643428 -0.347086 -1.193116
8.27909 9.78925 6.55357 0.663988 0.559794 0.019522
4.91690 2.49233 4.35136 1.643413 -1.263305 0.646705
4.99625 2.82707 11.08654 -2.645958 0.483027 1.154191
4.62925 7.32317 4.31669 -0.486390 -0.701032 -1.106798
4.83601 7.62901 10.99649 0.305244 0.767102 -1.972109
10.12240 2.37876 4.06873 -0.604663 1.369534 1.326009
10.19083 2.63219 11.15965 -1.013363 -0.018466 1.285739
9.72727 7.44659 3.89444 3.401199 -1.301478 0.505694
9.97403 7.60353 11.07957 0.112953 -1.317637 -0.690922
0.40367 1.27586 3.76976 0.122617 -1.005656 -0.483844
4.39413 2.72843 5.28695 -0.303899 0.255354 -0.099064
10.11238 1.49365 11.09252 0.627981 1.102876 0.298859
4.12815 3.21372 11.94190 2.922718 -0.674573 -1.989509
9.89912 6.34606 3.99760 0.113821 0.241255 -0.984630
4.08670 7.88909 5.05132 -0.386527 0.092022 0.998326
10.05375 6.46127 11.07550 -0.159983 1.105128 -0.028721
4.40967 8.11287 11.89049 -0.637843 -1.058299 0.103511
4.96581 1.35356 4.36621 -0.087097 0.939572 -0.175310
9.56201 2.14561 5.01493 0.117082 0.207230 -0.766542
4.81922 1.71922 11.21342 0.557022 0.621979 -0.152810
9.45912 2.92751 12.00852 1.137552 -0.323738 -1.011008
4.66283 6.21907 4.57224 -0.371139 1.080502 -0.375520
9.30356 7.51915 4.82037 -1.474699 1.230201 2.857219
4.96978 6.52839 10.80271 -0.512797 0.518540 1.159847
9.42377 7.87920 11.95415 -0.731396 0.215475 0.698303
-----------------------------------------------------------------------------------
total drift: -0.021658 0.018948 0.005220
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.8546660568 eV
energy without entropy= -810.9156447508 energy(sigma->0) = -810.87499229
d Force =-0.5919969E+00[-0.159E+02, 0.147E+02] d Energy =-0.5101745E+00-0.818E-01
d Force = 0.3783926E+02[ 0.456E+02, 0.301E+02] d Ewald = 0.3729562E+02 0.544E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 965310 0
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 1399 -------------------------------------------
RANDOM_SEED = 599167370 966000 0
--------------------------------------- Ionic step 1400 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: -27.97827 -0.24266 -26.20146 -5.20785 -0.45288 -1.55978
in kB -32.56029 -0.28240 -30.49249 -6.06074 -0.52705 -1.81522
external pressure = -21.11 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 7.25 kB
total pressure = -13.86 kB
Total+kin. -25.888 6.963 -22.670 -5.232 -1.202 -1.768
volume of cell : 1376.71
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
4.54801 0.37593 1.19101 0.930280 2.473767 1.171706
2.16677 0.53467 6.16761 -0.361281 1.316959 -0.391710
3.97105 2.90630 2.83118 0.703435 0.471421 0.794102
1.45027 3.03898 4.63305 0.821551 -3.727630 -1.723984
4.64661 0.60809 7.91041 0.707182 2.240057 -1.569054
2.43525 0.86561 13.17746 -0.647692 1.074320 -0.923775
4.02079 3.18078 9.52340 -0.490809 0.161907 0.759109
1.61967 3.17240 11.40499 -0.451599 -0.155596 1.639272
4.33754 5.28732 0.94234 0.764089 -0.133406 0.385289
2.07261 5.62488 5.98999 -0.649551 1.452133 2.449237
3.70180 7.70118 2.70471 2.123786 0.902781 -1.177748
1.21458 7.92940 4.05285 -0.399126 -2.350863 -0.732801
4.62440 5.66479 7.73252 0.205658 -0.924623 -0.348741
2.16116 5.84582 12.99720 -0.321488 -3.071165 -0.961712
3.85141 8.07381 9.42832 -1.539290 -1.924133 0.460994
1.42430 7.96474 11.26963 2.149866 1.930251 -2.172471
9.58932 0.52892 1.12032 1.349248 1.571606 -5.363681
7.32617 0.64116 6.36786 -0.406098 -0.258982 -0.213611
8.98875 2.95786 2.70788 -0.092593 -0.612207 -0.051859
6.68339 3.01781 4.58709 -1.253091 -1.206015 -0.394914
9.89165 0.58920 7.95720 0.561934 0.950198 0.844242
7.45420 1.11311 13.18723 -0.038807 -1.066989 0.165638
9.27727 3.05610 9.64153 -1.146635 2.153638 -1.723252
6.74030 3.33976 11.39289 -0.563283 -0.711271 -2.792703
9.49888 5.42158 0.92850 -0.360440 -1.793990 -0.276478
7.19614 5.69375 6.05521 -2.453575 -1.829929 0.641216
8.71165 7.87268 2.56650 -3.405650 0.443510 0.678959
6.35070 7.97663 4.40041 -1.407464 -1.390905 -1.598505
9.74415 5.67848 7.72542 -0.939025 -0.102617 2.674287
7.29106 5.91502 12.89538 -0.546763 -2.058115 2.336744
9.06189 8.06299 9.53549 -0.358563 1.136318 0.051985
6.56114 8.25298 11.21245 -1.426101 0.279405 -0.604528
4.27644 4.45689 2.35570 -0.871778 -0.565892 -0.319393
1.94875 2.16538 5.97376 0.017551 0.015345 -0.674734
4.15212 2.00687 1.52227 1.169211 -2.311824 -1.045550
1.50374 4.60396 4.91427 0.042103 -0.214361 -1.195390
2.51998 2.47566 3.39161 -2.450863 1.729212 1.037977
0.97388 0.39940 0.55866 -1.817646 -1.710147 0.547038
3.59944 5.51919 13.56922 1.634267 -0.635354 0.637716
4.21003 4.73632 8.98562 0.050042 -1.050496 0.745418
2.47048 2.43329 12.61347 -0.382071 -1.035969 0.492013
4.28701 2.22360 8.20299 0.485474 -0.920472 0.239429
1.73184 4.79808 11.73219 0.025907 1.072331 1.122982
2.48237 2.89785 10.12151 1.428581 0.129866 -3.197598
0.75169 9.89255 7.04321 -1.504818 -0.466142 0.454028
3.58097 5.33883 6.51216 -0.317923 -0.299885 -0.966573
4.12202 9.26068 2.20157 -0.570797 -0.626173 0.528191
1.77103 7.12564 5.38763 0.880911 -0.377629 0.211917
4.29168 6.80746 1.46697 -0.617067 0.622958 0.046403
1.16536 9.47334 4.42732 1.146110 1.686309 1.059802
2.06844 7.58408 2.63353 -0.731537 0.391647 1.917107
0.84790 5.05304 0.43175 -2.650292 0.005382 1.400477
2.99567 9.67117 -0.24379 -0.131708 -0.893190 -0.901395
3.99412 9.58957 8.90906 -0.756702 -0.277444 1.429287
2.16992 7.37808 12.62478 -0.617219 1.074605 -1.465889
4.30717 7.17483 8.09749 -0.341497 1.972873 1.378845
1.82474 9.59123 11.47297 -1.138336 0.435706 1.482879
2.20378 7.71755 9.76853 1.092909 0.029061 1.063840
1.07889 5.37640 7.32507 0.681430 0.345856 -1.451388
3.23580 9.94537 6.22497 0.540769 -0.228708 0.611503
9.27138 4.49093 2.25477 0.335130 0.460838 -0.037487
7.51985 2.16272 5.76474 -0.797446 0.019515 0.467615
9.28147 2.08495 1.33762 -0.706962 0.889050 0.920713
6.63390 4.55820 4.97063 1.284685 2.887690 0.834944
7.37077 2.81628 3.11512 1.394088 -0.083370 0.041281
6.04945 0.34917 0.55876 -0.669927 -0.263001 1.044493
8.76881 5.56178 13.56184 -0.186499 0.027518 -0.629496
9.51023 4.66139 9.02806 -0.026858 -0.597369 0.388139
7.29566 2.61917 12.69707 0.770237 0.130624 0.866772
9.64221 2.21147 8.27868 0.010337 -1.259603 -0.259307
6.97353 4.91193 11.64033 0.214531 1.256811 0.256721
7.66204 2.88054 10.04755 -0.091198 0.462680 0.395609
5.78369 10.03704 7.23093 -0.402094 1.283037 -1.197706
8.59744 5.29274 6.63302 2.577041 -0.294280 -0.316434
8.78167 9.41883 2.00850 0.220802 -1.466863 1.602277
7.07968 7.23783 5.66086 0.393675 0.021977 -0.592654
9.04185 6.87612 1.37483 0.485633 0.931558 -0.963311
6.41192 9.53345 4.66116 0.260224 2.019146 0.992881
7.03246 7.72848 2.94594 2.288196 -0.353947 -0.394195
5.79313 5.09166 0.29343 1.637350 -0.118751 -1.444325
8.50914 10.43637 13.13577 1.910633 0.157105 2.773313
9.35058 9.64583 9.07502 -0.316348 -0.879895 0.213068
7.23412 7.41111 12.39276 0.473233 0.032321 1.351091
9.39965 7.26588 8.18372 0.393259 -2.017440 -0.854956
6.64629 9.78532 11.67014 -0.764735 0.393853 -1.100753
7.47483 7.96351 9.94205 0.612420 -0.088779 -1.683782
6.19349 5.48545 7.33799 -1.077104 -0.067783 0.216400
8.27611 9.77257 6.52668 0.947660 0.691154 0.477148
4.90970 2.52256 4.37192 2.093200 -1.232613 -0.688589
4.95559 2.83845 11.13226 1.294140 1.702341 -1.371551
4.58687 7.37238 4.33986 0.116156 -1.180782 -0.494838
4.82198 7.65093 10.96342 0.256054 1.382909 -0.155773
10.13147 2.36633 4.06817 -0.182230 0.258684 0.774451
10.15143 2.60551 11.16741 1.426139 3.214328 -0.500632
9.74677 7.43701 3.94064 0.560055 0.178704 2.672767
9.95848 7.57122 11.06961 -0.678746 1.145265 1.166284
0.40133 1.19270 3.81139 -0.265328 0.525942 -0.493735
4.28422 2.72642 5.22927 -0.149942 -0.017103 0.420877
10.08305 1.58374 11.20974 0.653562 -3.063368 -0.194362
4.34297 3.22027 11.93616 -0.250480 0.737984 0.364394
9.97825 6.35737 3.81085 -0.368568 0.208706 0.364636
4.09167 8.00130 5.12867 0.163623 -1.041144 -0.081049
9.99541 6.48791 11.22183 -0.205133 -0.220151 -0.148486
4.29142 7.97935 11.88233 -0.034009 -0.135044 -0.376354
5.04973 1.41300 4.22392 -0.553459 0.402405 0.456100
9.57062 2.08639 4.98566 -0.132394 0.443701 -0.333088
4.82329 1.80589 11.29312 0.178473 -1.917725 -0.020844
9.43777 2.82829 11.91914 -0.616294 1.000077 1.239269
4.69821 6.19008 4.51081 -0.739562 2.441261 -0.119342
9.39407 7.65465 5.06010 0.292288 -0.555183 -2.355515
4.89172 6.57833 10.97546 -0.086501 -0.948174 0.045619
9.32483 8.03327 11.90582 0.705877 -0.642115 -0.758492
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = -811.29013209 eV
ML energy without entropy= -811.29013209 ML energy(sigma->0) = -811.29013209
RANDOM_SEED = 599167370 966690 0
mean value of Nose-termostat : 1.000 mean value of : 550.993
mean temperature /<1/S> : 550.993
--------------------------------------- Ionic step 1401 -------------------------------------------
RANDOM_SEED = 599167370 967380 0
--------------------------------------- Ionic step 1402 -------------------------------------------
RANDOM_SEED = 599167370 968070 0
--------------------------------------- Ionic step 1403 -------------------------------------------
RANDOM_SEED = 599167370 968760 0
--------------------------------------- Ionic step 1404 -------------------------------------------
RANDOM_SEED = 599167370 969450 0
--------------------------------------- Ionic step 1405 -------------------------------------------
RANDOM_SEED = 599167370 970140 0
--------------------------------------- Ionic step 1406 -------------------------------------------
RANDOM_SEED = 599167370 970830 0
--------------------------------------- Ionic step 1407 -------------------------------------------
RANDOM_SEED = 599167370 971520 0
--------------------------------------- Ionic step 1408 -------------------------------------------
RANDOM_SEED = 599167370 972210 0
--------------------------------------- Ionic step 1409 -------------------------------------------
RANDOM_SEED = 599167370 972900 0
--------------------------------------- Ionic step 1410 -------------------------------------------
RANDOM_SEED = 599167370 973590 0
--------------------------------------- Ionic step 1411 -------------------------------------------
RANDOM_SEED = 599167370 974280 0
--------------------------------------- Ionic step 1412 -------------------------------------------
--------------------------------------------
Iteration 1412( 1) number of electron 511.9999914 magnetization
--------------------------------------------
Iteration 1412( 2) number of electron 511.9999914 magnetization
--------------------------------------------
Iteration 1412( 3) number of electron 511.9999914 magnetization
--------------------------------------------
Iteration 1412( 4) number of electron 511.9999914 magnetization
--------------------------------------------
Iteration 1412( 5) number of electron 511.9999916 magnetization
--------------------------------------------
Iteration 1412( 6) number of electron 511.9999916 magnetization
--------------------------------------------
Iteration 1412( 7) number of electron 511.9999914 magnetization
--------------------------------------------
Iteration 1412( 8) number of electron 511.9999916 magnetization
--------------------------------------------
Iteration 1412( 9) number of electron 511.9999914 magnetization
--------------------------------------------
Iteration 1412( 10) number of electron 511.9999915 magnetization
--------------------------------------------
Iteration 1412( 11) number of electron 511.9999915 magnetization
--------------------------------------------
Iteration 1412( 12) number of electron 511.9999915 magnetization
--------------------------------------------
Iteration 1412( 13) number of electron 511.9999915 magnetization
--------------------------------------------
Iteration 1412( 14) number of electron 511.9999915 magnetization
--------------------------------------------
Iteration 1412( 15) number of electron 511.9999915 magnetization
--------------------------------------------
Iteration 1412( 16) number of electron 511.9999915 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -11.6086889 -12.3268365 -31.5947902 -1.7422933 7.7608366 -11.4752039
in kB -13.5346578 -14.3719516 -36.8366040 -2.0313529 9.0484179 -13.3790267
external PRESSURE = -21.5810711 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.16 kB
total pressure = -15.42 kB
Total+kin. -6.811 -7.812 -31.646 -0.764 9.056 -13.452
energy-cutoff : 400.00
volume of cell : 1374.19
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.50177 0.34785 1.17226 -0.239425 2.396683 -1.194687
2.23989 0.65808 6.19028 1.041331 -2.780270 -0.640936
3.99400 2.86760 2.83191 -0.480579 0.298254 2.070396
1.44259 2.98257 4.51780 0.651056 -0.751982 0.550236
4.74505 0.73248 7.92626 -0.330534 0.042779 0.416045
2.41170 0.89773 13.15148 -0.309170 -1.334538 -0.000274
4.05588 3.17045 9.58654 0.619368 0.859707 -1.701108
1.59977 3.10835 11.40384 2.264199 2.766128 -2.658385
4.45456 5.25879 0.90694 -2.190255 0.225637 2.032033
2.06201 5.55613 5.98067 -0.501906 -0.668473 -0.223664
3.79451 7.78662 2.67107 -2.587989 -1.649427 -0.612599
1.21727 7.77052 4.09038 -0.781571 1.516302 0.233996
4.55810 5.67335 7.65120 0.758356 -1.853120 2.919479
2.09811 5.83474 13.04580 1.109431 -2.191114 1.192473
3.80499 8.01334 9.39941 0.068881 1.930973 -0.441466
1.51090 8.02191 11.11096 -1.708648 -0.163564 1.928147
9.66324 0.68642 1.02015 -0.609234 -2.565789 1.322984
7.34908 0.56727 6.40514 -1.313159 0.082250 -0.617304
8.96110 2.99174 2.73990 -0.420015 -1.183743 -0.351710
6.69046 2.93916 4.55390 -1.448233 1.453792 -0.164367
9.95151 0.60139 7.99049 0.147400 0.105983 -1.961039
7.50599 1.02655 13.24251 -2.439813 0.321069 -2.781250
9.28141 3.12650 9.49357 0.240060 -0.411093 2.261453
6.81336 3.32885 11.35007 1.676054 0.014410 -0.190679
9.39465 5.39114 0.95715 0.649216 -0.772946 -1.778859
7.07288 5.67040 6.02547 1.478482 -1.775272 0.907217
8.65466 7.83015 2.56640 1.323488 1.100063 -1.654441
6.24944 7.94908 4.27411 -1.138276 0.814717 1.804826
9.68913 5.66479 7.68159 -1.003502 -1.738927 -1.192764
7.30213 5.83988 12.81572 -0.149713 0.677785 0.820013
9.11412 7.98532 9.49024 -1.671013 1.735284 -0.578513
6.52229 8.28190 11.10593 0.769226 -3.609190 0.565210
4.29989 4.36975 2.38462 0.348918 2.211520 -2.362169
2.05555 2.21399 5.90485 -0.279383 1.266534 -1.058113
4.13763 1.95109 1.56945 0.708332 -3.432461 -2.563658
1.50536 4.58282 4.76039 0.562272 0.260163 0.870918
2.42228 2.66147 3.27880 0.030277 0.105543 -0.370510
0.92094 0.26263 0.48540 0.468966 -0.248151 0.359627
3.67866 5.42556 13.52580 -0.943693 0.935456 0.872699
4.29105 4.78643 9.03825 -0.786928 -1.230681 0.384623
2.33312 2.44282 12.64702 1.364263 -1.171718 1.201651
4.39213 2.31976 8.16387 0.570835 -0.238650 0.999940
1.74347 4.81439 11.79117 -0.344521 -1.614642 -0.424588
2.50731 2.69908 9.94307 -0.345101 1.532033 1.750033
0.71348 9.88515 6.92157 -0.704097 0.169942 1.834504
3.64269 5.21340 6.43569 -2.497904 -0.061702 -1.597765
4.12078 9.21599 2.13736 0.435529 2.446062 -0.083235
1.88101 7.02308 5.36528 0.988741 0.130400 0.518405
4.33831 6.82200 1.52137 0.385837 -2.378421 -1.925645
1.20651 9.39229 4.56110 1.102227 0.170134 -0.102540
2.11833 7.69498 2.71701 0.084365 -0.432540 0.532999
0.77470 4.96264 0.58138 0.112464 0.520683 -1.537070
2.98079 9.48822 -0.34948 0.110205 1.004608 0.470070
3.93118 9.58585 8.87156 -0.478741 -0.589929 1.239792
2.12272 7.33949 12.46270 0.330857 -0.775164 0.573286
4.23317 7.18988 8.05425 0.014963 0.322106 0.110842
1.58272 9.56025 11.56274 0.088462 2.263633 0.337014
2.18037 7.81445 9.71279 1.988492 -0.730532 -1.927932
0.95850 5.43238 7.16964 2.324583 -0.461820 -0.190000
3.38838 9.96773 6.28310 -2.478629 0.446450 -1.239687
9.14496 4.50078 2.27011 -0.094881 1.271828 0.356309
7.36601 2.11812 5.80280 0.360962 0.249255 0.771863
9.26037 2.18555 1.30750 0.031820 1.305491 1.177766
6.60839 4.65633 4.82721 0.647670 -1.675924 0.089235
7.37196 2.71139 3.09225 1.356566 0.141270 0.069496
5.92987 0.36680 0.44144 0.317655 -0.343062 1.289089
8.76815 5.47733 13.47175 0.373820 0.330996 0.565211
9.60215 4.61808 8.93448 -0.580122 0.363345 0.102720
7.43815 2.53492 12.63875 -0.113549 0.706404 0.082669
9.61749 2.16031 8.26553 0.150156 -0.189962 -0.704789
6.98379 4.96986 11.47847 0.516200 -0.424750 0.369780
7.80459 2.82494 10.12929 -1.026545 0.675903 -1.129509
5.83088 10.01841 7.33439 1.499506 1.039231 -1.850651
8.71277 5.40771 6.36090 -1.180250 -0.604616 0.870888
8.87442 9.44460 1.99701 0.207001 -0.817068 0.111727
7.06969 7.18498 5.49299 -0.771006 0.546926 0.057036
9.20619 6.94683 1.25671 -1.299094 1.039690 0.498563
6.23836 9.56458 4.64042 1.186679 -0.522209 1.379679
7.04535 7.70236 2.93140 1.560996 -0.376704 -1.914039
5.81295 5.01145 0.15687 1.480584 -0.538678 -0.073863
8.99981 0.77464 13.64702 0.602548 -1.219787 -0.049363
9.36575 9.56421 8.99973 0.302277 -1.257712 1.325571
7.16771 7.41215 12.46493 -0.096585 0.725013 -1.387965
9.33893 7.13002 8.12018 -0.368323 1.661550 1.529880
6.48916 9.74393 11.62357 1.045573 3.179374 1.209905
7.48576 8.01439 9.80122 -0.293632 -0.281987 0.341394
6.12292 5.31779 7.36170 0.909560 1.125759 -1.392616
8.36556 9.80020 6.48778 -0.177957 0.339554 0.090742
4.97933 2.36027 4.30652 -0.324068 5.758923 0.715372
5.09386 2.97771 11.15436 -2.773272 -1.413577 -0.867028
4.49714 7.42369 4.22882 1.220445 0.400628 1.252876
4.77051 7.71806 10.96088 -0.527276 0.452456 -0.622720
10.07940 2.41353 4.09635 0.386255 -0.191070 -1.881868
10.20587 2.68833 11.12126 0.336969 -0.498693 -1.298553
9.72867 7.24015 3.97530 -0.376121 -0.399635 -0.489683
10.03011 7.61742 10.99141 -0.326313 -1.506198 0.717421
0.27877 1.35646 3.46720 -0.075329 0.185606 0.811417
4.53260 2.89291 5.21281 -0.112525 -1.197781 -0.692865
10.36535 1.57881 11.32399 -0.708703 1.057969 -0.406130
4.37445 3.62049 11.69298 0.696261 0.377514 0.682655
9.80919 6.07584 4.04691 -0.131241 1.925011 -0.504453
3.99479 7.99443 5.05971 0.359245 -0.981000 -0.417110
9.97671 6.47457 11.13259 0.303833 1.356647 -0.130947
4.27909 8.23564 11.82680 0.170604 -0.295736 -0.573867
5.01665 1.37101 4.30369 -0.235097 -4.663124 0.676900
9.58854 1.92040 4.90536 -0.562035 -0.177507 0.768585
4.85027 1.95867 11.58517 0.328100 0.653674 -0.564162
9.71968 3.18589 11.93349 -1.158973 -0.004442 0.859793
4.52205 6.32803 4.20210 -0.384608 -0.203649 0.716089
9.06166 7.50392 4.80716 0.694810 0.202815 0.572569
4.60868 6.64863 11.08817 0.350277 -0.474288 0.321729
9.54292 8.05171 11.88964 -0.255005 -0.126293 -0.371010
-----------------------------------------------------------------------------------
total drift: 0.078967 -0.001394 0.015688
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.6376368266 eV
energy without entropy= -810.7243278577 energy(sigma->0) = -810.66653384
d Force =-0.9481165E-01[-0.148E+02, 0.146E+02] d Energy =-0.2170292E+00 0.122E+00
d Force = 0.6522669E+02[ 0.762E+02, 0.542E+02] d Ewald = 0.7671229E+02-0.115E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 974970 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 1413 -------------------------------------------
RANDOM_SEED = 599167370 975660 0
--------------------------------------- Ionic step 1414 -------------------------------------------
RANDOM_SEED = 599167370 976350 0
--------------------------------------- Ionic step 1415 -------------------------------------------
RANDOM_SEED = 599167370 977040 0
--------------------------------------- Ionic step 1416 -------------------------------------------
RANDOM_SEED = 599167370 977730 0
--------------------------------------- Ionic step 1417 -------------------------------------------
RANDOM_SEED = 599167370 978420 0
--------------------------------------- Ionic step 1418 -------------------------------------------
RANDOM_SEED = 599167370 979110 0
--------------------------------------- Ionic step 1419 -------------------------------------------
RANDOM_SEED = 599167370 979800 0
--------------------------------------- Ionic step 1420 -------------------------------------------
RANDOM_SEED = 599167370 980490 0
--------------------------------------- Ionic step 1421 -------------------------------------------
RANDOM_SEED = 599167370 981180 0
--------------------------------------- Ionic step 1422 -------------------------------------------
--------------------------------------------
Iteration 1422( 1) number of electron 511.9999915 magnetization
--------------------------------------------
Iteration 1422( 2) number of electron 511.9999915 magnetization
--------------------------------------------
Iteration 1422( 3) number of electron 511.9999915 magnetization
--------------------------------------------
Iteration 1422( 4) number of electron 511.9999834 magnetization
--------------------------------------------
Iteration 1422( 5) number of electron 511.9999836 magnetization
--------------------------------------------
Iteration 1422( 6) number of electron 511.9999834 magnetization
--------------------------------------------
Iteration 1422( 7) number of electron 511.9999832 magnetization
--------------------------------------------
Iteration 1422( 8) number of electron 511.9999833 magnetization
--------------------------------------------
Iteration 1422( 9) number of electron 511.9999833 magnetization
--------------------------------------------
Iteration 1422( 10) number of electron 511.9999833 magnetization
--------------------------------------------
Iteration 1422( 11) number of electron 511.9999833 magnetization
--------------------------------------------
Iteration 1422( 12) number of electron 511.9999833 magnetization
--------------------------------------------
Iteration 1422( 13) number of electron 511.9999833 magnetization
--------------------------------------------
Iteration 1422( 14) number of electron 511.9999833 magnetization
--------------------------------------------
Iteration 1422( 15) number of electron 511.9999833 magnetization
--------------------------------------------
Iteration 1422( 16) number of electron 511.9999833 magnetization
--------------------------------------------
Iteration 1422( 17) number of electron 511.9999833 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -3.5325972 -12.7355120 -24.4135199 2.2131605 11.6829243 1.4374633
in kB -4.1164120 -14.8402470 -28.4482214 2.5789185 13.6137033 1.6750257
external PRESSURE = -15.8016268 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.44 kB
total pressure = -8.36 kB
Total+kin. 2.545 -7.790 -19.827 2.343 12.495 1.128
energy-cutoff : 400.00
volume of cell : 1374.95
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.48705 0.42462 1.07971 -0.437336 -2.868696 0.688830
2.31151 0.55386 6.09923 -0.414319 4.376256 3.684819
4.00076 2.86876 2.82386 -0.493440 1.699272 -1.519517
1.41036 2.94532 4.55386 2.089289 -0.109228 -2.718588
4.81043 0.74187 7.94608 -0.559780 -0.678973 -0.129924
2.35972 0.87966 13.13894 -0.865182 0.746875 -0.080073
4.08082 3.20445 9.55539 -0.340395 -0.208713 -0.803520
1.78242 3.24454 11.31552 -2.036172 -1.622595 1.561042
4.44920 5.30377 0.93584 1.435562 -1.063589 -2.416095
2.10808 5.45333 5.92691 -0.988823 1.031332 1.489295
3.79368 7.71547 2.55482 0.618078 1.127213 0.779587
1.21157 7.75495 4.15498 2.191318 1.048338 0.794971
4.57118 5.59241 7.66540 -0.322939 -1.057178 0.970157
2.17516 5.75901 13.06899 -0.303897 -0.456112 -0.127212
3.87008 8.11077 9.29572 -2.678588 -1.993192 0.534772
1.42561 8.01057 11.17132 1.447660 0.212189 -2.547935
9.60329 0.62961 1.02527 -0.630546 0.999335 2.389695
7.36231 0.58800 6.33574 0.298331 2.224011 2.500845
8.91943 3.01583 2.69294 1.433735 0.440460 1.449671
6.66856 2.96894 4.55591 -1.028601 1.558783 -0.279986
10.01902 0.55293 7.87767 -0.855735 0.924676 0.625148
7.33811 1.03745 13.17906 3.787019 0.621350 -0.307169
9.29222 3.11098 9.52419 0.749039 0.801644 -1.661414
6.91347 3.31249 11.32803 -0.630640 0.233757 -0.723347
9.42061 5.36206 0.87989 0.419600 1.835007 3.948186
7.04577 5.66144 6.07185 2.950836 -2.021645 -3.374525
8.72929 7.86686 2.52793 -1.111815 2.676126 1.033031
6.20959 7.95983 4.31353 2.275192 -0.939237 -1.549224
9.70545 5.55601 7.53411 -0.187732 1.876349 4.135977
7.32998 5.90170 12.77487 -0.548729 -0.844000 1.776104
9.01200 8.02568 9.40862 0.687525 -1.864226 -0.438196
6.54028 8.13456 11.11192 -1.014209 4.080829 -1.592099
4.41568 4.47331 2.23373 -0.740897 -4.047010 3.469666
2.15291 2.30167 5.83320 0.323542 -3.372218 0.861819
4.16997 1.86074 1.52620 -0.710745 3.310701 0.392887
1.62428 4.51590 4.75947 -0.716272 0.566716 -0.547403
2.42401 2.72228 3.17840 -0.817383 0.149661 0.834859
0.80733 0.18360 0.43156 2.479795 0.212640 -0.723617
3.25613 4.84809 -0.04218 -1.010848 0.122338 -1.258514
4.18489 4.78867 9.07258 0.318760 -0.317795 -0.794303
2.44627 2.51304 12.72328 -0.220485 -1.321514 -1.277178
4.56776 2.30789 8.23582 -0.170537 0.895963 0.606233
1.76935 4.79277 11.77665 0.799317 1.032108 0.469191
2.46084 2.77260 9.89701 2.026424 1.165982 0.078147
0.82704 9.96410 6.98509 -0.237139 -0.189353 0.388623
3.60911 5.09558 6.41075 1.073392 -0.028613 0.743069
4.08282 9.32055 2.16738 -0.233021 -1.278414 -0.799113
2.02294 6.95447 5.38837 -0.458591 1.782522 -1.191612
4.45882 6.80867 1.35217 -1.320527 3.168744 0.973968
1.30904 9.42804 4.58863 -0.967183 -3.475902 -3.638941
2.19437 7.72190 2.83083 -1.320237 -0.906468 -0.368709
0.73348 5.02140 0.47267 0.634195 -0.142179 -0.801514
3.35245 10.08168 13.32777 0.100320 0.711685 0.998473
3.83257 9.70264 8.97130 0.887409 0.016683 -1.140730
2.17472 7.25820 12.42256 0.000144 -0.232604 0.468782
4.16001 7.13292 7.95238 0.862853 1.144927 0.600163
1.42633 9.61947 11.53335 0.850603 0.389836 0.121503
2.24060 7.68593 9.65205 0.460490 0.975650 2.030371
1.01421 5.49462 7.15291 1.057781 -1.330678 -0.417540
3.30957 10.00164 6.30916 2.256342 0.116977 0.843288
9.13576 4.58155 2.35145 0.426427 1.354130 -1.418878
7.25969 2.14928 5.81310 0.821679 -0.279421 0.953295
9.26255 2.27980 1.33949 0.963745 -3.129941 -1.974605
6.64845 4.60268 4.83855 0.464991 0.113867 0.865881
7.41342 2.71629 3.12497 -0.712747 -0.235279 0.521339
5.96625 0.38376 0.52456 -0.196082 -0.499289 0.929993
8.72952 5.53659 13.60569 -2.109924 -0.396799 -3.167831
9.53696 4.67426 8.97541 -0.182332 -0.452106 -1.640515
7.43367 2.64150 12.73164 -0.197207 -0.523959 -0.484990
9.61419 2.09851 8.22867 0.001163 1.145627 1.034358
7.07706 4.96802 11.41910 0.593907 0.731758 1.489095
7.76019 2.88358 10.01200 -0.680076 -0.265302 -0.297937
5.94598 10.10621 7.35544 -0.765103 0.266531 -1.129034
8.66136 5.37009 6.36365 -1.033216 -0.952974 -0.726088
9.14299 9.47021 2.08525 -1.002938 -0.617886 -0.174531
7.07240 7.11228 5.42779 -0.521839 1.060504 0.710229
9.18262 6.97603 1.31564 0.311782 -2.102675 -2.167081
6.26415 9.53318 4.76825 -0.576291 -1.831424 -1.843711
7.07737 7.68335 2.89145 0.817828 0.874301 0.426528
5.85695 5.10680 0.13692 0.370189 -0.406727 -1.012251
8.42729 10.36892 13.42136 -2.971701 -0.112206 -1.674352
9.36611 9.48648 8.94365 0.646204 2.485855 -1.558382
7.20529 7.48706 12.37667 1.309376 -2.093445 1.481220
9.36741 7.10671 8.10770 -0.343476 -0.680835 0.174622
6.53731 9.79014 11.60273 0.019815 -1.234876 -1.376258
7.41991 8.03079 9.74075 -1.034950 -0.586775 0.410203
6.20548 5.29770 7.32848 -3.361154 0.468376 2.419916
8.41059 9.92003 6.35983 0.412596 -0.662640 -0.024657
4.99784 2.40266 4.24137 -1.263334 -0.734501 1.542782
5.10970 3.00113 11.06318 -0.452146 -1.285891 1.547863
4.54421 7.35437 4.24797 -0.187309 -0.221418 -0.616737
4.76329 7.77352 10.88130 1.305891 -1.166654 -0.932256
10.07672 2.44772 4.04736 0.973837 0.273292 -2.031478
10.24385 2.85421 11.03840 2.047713 -1.513914 -0.843942
9.77733 7.35402 3.95368 -0.673561 -0.939966 -1.141873
9.93438 7.75151 10.95943 -0.294728 0.111027 -0.353791
0.40475 1.35955 3.63410 -0.566249 -0.086722 -0.069431
4.29722 2.37754 5.14640 0.933244 0.574412 -0.863067
0.24115 1.54949 10.80923 0.042089 0.363648 0.401478
4.71411 3.64001 11.84274 -0.410235 1.572785 0.169713
9.77485 6.28506 3.63337 0.783845 0.071150 -0.023245
4.15432 8.06554 4.97383 -0.818888 0.194381 0.196386
9.88841 6.71665 11.21257 -0.334174 -1.161694 0.475069
4.20716 8.34212 11.60099 -0.258931 0.363098 0.820092
5.18168 1.33248 4.13052 -0.034931 -0.518346 -0.376567
9.65222 2.04772 4.89674 -1.518978 -0.853053 2.062826
4.73777 2.15979 11.74082 0.688986 -0.272378 -1.420822
9.55044 2.73768 11.83986 -0.292996 0.402278 1.127396
4.44301 6.34227 4.71811 0.096682 0.616252 -0.903352
9.24842 7.16411 4.85948 -0.423350 0.752620 1.196878
4.77315 6.70120 11.17563 -0.748542 0.162839 -0.323481
9.39987 8.37024 11.67533 -0.216442 -0.022068 0.620649
-----------------------------------------------------------------------------------
total drift: -0.010029 0.024372 0.021845
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -809.8867200039 eV
energy without entropy= -809.9880724230 energy(sigma->0) = -809.92050414
d Force =-0.5693345E+00[-0.173E+02, 0.162E+02] d Energy =-0.7509168E+00 0.182E+00
d Force =-0.2441537E+02[-0.196E+02,-0.292E+02] d Ewald =-0.2867283E+02 0.426E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 981870 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 1423 -------------------------------------------
RANDOM_SEED = 599167370 982560 0
--------------------------------------- Ionic step 1424 -------------------------------------------
RANDOM_SEED = 599167370 983250 0
--------------------------------------- Ionic step 1425 -------------------------------------------
RANDOM_SEED = 599167370 983940 0
--------------------------------------- Ionic step 1426 -------------------------------------------
RANDOM_SEED = 599167370 984630 0
--------------------------------------- Ionic step 1427 -------------------------------------------
RANDOM_SEED = 599167370 985320 0
--------------------------------------- Ionic step 1428 -------------------------------------------
RANDOM_SEED = 599167370 986010 0
--------------------------------------- Ionic step 1429 -------------------------------------------
RANDOM_SEED = 599167370 986700 0
--------------------------------------- Ionic step 1430 -------------------------------------------
RANDOM_SEED = 599167370 987390 0
--------------------------------------- Ionic step 1431 -------------------------------------------
RANDOM_SEED = 599167370 988080 0
--------------------------------------- Ionic step 1432 -------------------------------------------
RANDOM_SEED = 599167370 988770 0
--------------------------------------- Ionic step 1433 -------------------------------------------
RANDOM_SEED = 599167370 989460 0
--------------------------------------- Ionic step 1434 -------------------------------------------
RANDOM_SEED = 599167370 990150 0
--------------------------------------- Ionic step 1435 -------------------------------------------
RANDOM_SEED = 599167370 990840 0
--------------------------------------- Ionic step 1436 -------------------------------------------
RANDOM_SEED = 599167370 991530 0
--------------------------------------- Ionic step 1437 -------------------------------------------
RANDOM_SEED = 599167370 992220 0
--------------------------------------- Ionic step 1438 -------------------------------------------
RANDOM_SEED = 599167370 992910 0
--------------------------------------- Ionic step 1439 -------------------------------------------
RANDOM_SEED = 599167370 993600 0
--------------------------------------- Ionic step 1440 -------------------------------------------
RANDOM_SEED = 599167370 994290 0
--------------------------------------- Ionic step 1441 -------------------------------------------
RANDOM_SEED = 599167370 994980 0
--------------------------------------- Ionic step 1442 -------------------------------------------
RANDOM_SEED = 599167370 995670 0
--------------------------------------- Ionic step 1443 -------------------------------------------
RANDOM_SEED = 599167370 996360 0
--------------------------------------- Ionic step 1444 -------------------------------------------
RANDOM_SEED = 599167370 997050 0
--------------------------------------- Ionic step 1445 -------------------------------------------
--------------------------------------------
Iteration 1445( 1) number of electron 511.9999833 magnetization
--------------------------------------------
Iteration 1445( 2) number of electron 511.9999833 magnetization
--------------------------------------------
Iteration 1445( 3) number of electron 511.9999833 magnetization
--------------------------------------------
Iteration 1445( 4) number of electron 512.0000291 magnetization
--------------------------------------------
Iteration 1445( 5) number of electron 512.0000289 magnetization
--------------------------------------------
Iteration 1445( 6) number of electron 512.0000290 magnetization
--------------------------------------------
Iteration 1445( 7) number of electron 512.0000291 magnetization
--------------------------------------------
Iteration 1445( 8) number of electron 512.0000291 magnetization
--------------------------------------------
Iteration 1445( 9) number of electron 512.0000291 magnetization
--------------------------------------------
Iteration 1445( 10) number of electron 512.0000290 magnetization
--------------------------------------------
Iteration 1445( 11) number of electron 512.0000291 magnetization
--------------------------------------------
Iteration 1445( 12) number of electron 512.0000290 magnetization
--------------------------------------------
Iteration 1445( 13) number of electron 512.0000291 magnetization
--------------------------------------------
Iteration 1445( 14) number of electron 512.0000291 magnetization
--------------------------------------------
Iteration 1445( 15) number of electron 512.0000291 magnetization
--------------------------------------------
Iteration 1445( 16) number of electron 512.0000291 magnetization
--------------------------------------------
Iteration 1445( 17) number of electron 512.0000291 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 1.1998633 -10.1327434 -12.9745793 -0.6572380 23.3509284 12.9326397
in kB 1.4007723 -11.8294032 -15.1470855 -0.7672881 27.2608845 15.0981234
external PRESSURE = -8.5252388 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.57 kB
total pressure = -1.96 kB
Total+kin. 7.247 -4.406 -8.717 -1.677 26.579 14.233
energy-cutoff : 400.00
volume of cell : 1372.38
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.44605 0.49982 1.04779 0.028139 -1.170707 0.298989
2.40572 0.57431 6.21826 -0.510880 -0.122170 -2.101613
3.96914 2.84550 2.71681 1.310916 2.272102 0.680663
1.48731 2.94028 4.42917 1.075208 -1.696125 -1.751563
4.78700 0.79213 7.96416 3.927406 0.007995 0.124769
2.22690 0.96242 13.08927 2.446630 -0.409085 0.739290
4.21365 3.23402 9.57880 -2.137841 -0.055213 0.333017
1.71383 3.31340 11.29307 2.468848 -0.549492 -0.845838
4.46952 5.22512 0.80643 -0.679356 0.057145 3.171619
2.06221 5.46264 6.01998 0.883131 0.428274 -0.960530
3.74671 7.65594 2.52857 1.846372 2.692547 -0.914348
1.31692 7.74385 4.13630 0.739740 0.458657 2.222408
4.53362 5.58977 7.69126 -1.483466 -3.489875 -1.149148
2.15049 5.77830 13.05616 -1.169097 1.303411 -0.134217
3.76148 7.91546 9.28829 -0.422478 3.775009 -0.485856
1.43142 8.11706 11.19725 0.099654 -4.276366 -1.578500
9.42573 0.57002 0.96243 2.952609 -0.754429 0.789103
7.41197 0.72192 6.26101 -0.257406 1.057267 4.257816
8.96804 3.01616 2.64038 -1.591374 -0.031061 -1.747324
6.55696 2.98953 4.46111 0.077950 1.200055 1.196062
10.02247 0.67941 7.80033 3.419116 0.396994 0.884084
7.39229 0.98596 13.02582 -0.972173 0.224411 0.900472
9.29937 3.13493 9.53010 -1.809145 0.039307 -2.073814
6.84459 3.34313 11.23679 1.585972 0.353403 2.427522
9.23539 5.52535 0.80061 3.513238 0.329013 2.191181
7.11278 5.62015 6.04066 -2.559109 -0.941147 0.361407
8.80149 7.95252 2.54425 -2.435842 0.445836 1.019674
6.34719 7.93438 4.40997 0.293040 1.828943 -2.902147
9.64366 5.56216 7.64361 2.838867 1.713222 0.834252
7.31762 5.92582 12.82301 -1.274776 0.698092 -2.514480
9.00102 8.14486 9.37648 -2.251812 -1.660830 -0.744382
6.45944 8.22797 10.98173 1.049952 1.284006 -0.647919
4.55516 4.41483 2.31617 -0.858980 -0.471010 -1.374880
2.10383 2.11068 5.72816 -0.056203 0.289504 -0.288870
4.08232 2.03127 1.37001 0.914843 -0.597999 -1.364978
1.64658 4.50213 4.76944 -0.738651 0.550746 -0.038945
2.40159 2.77799 3.00293 -2.006213 0.291591 1.847766
0.79854 0.33965 0.43567 -1.938095 -0.393244 0.202738
3.15833 4.74506 -0.04475 1.000568 0.449591 0.536188
4.16062 4.80288 9.09560 0.867105 0.200295 -0.477387
2.45584 2.42965 12.45891 -0.606785 -0.233002 0.530848
4.76612 2.39679 8.28917 -0.528242 -0.339556 0.325824
2.02183 4.81506 11.77461 -0.732701 0.473820 -0.490232
2.57340 2.98001 9.92156 0.809096 0.122726 -0.251404
0.99764 9.87503 7.08113 -2.575933 0.598652 1.130379
3.61814 5.15012 6.33313 0.847566 -0.379226 1.914458
3.94429 9.32901 2.09204 -0.094967 -1.340460 -0.239392
2.13015 7.00842 5.47997 -1.738870 0.473045 -1.340082
4.37005 6.83978 1.25388 -0.241925 -1.333879 -0.739320
1.53267 9.37711 4.51550 0.133656 -0.832431 0.250271
2.15745 7.46904 2.73739 -1.296388 -0.461928 0.565856
0.53815 5.25974 0.22828 0.327426 -0.825070 0.836697
2.87101 9.75711 -0.37185 -1.108173 -0.620387 -0.958202
3.87365 9.56931 8.78663 -0.341099 -1.957309 1.806847
2.11784 7.31173 12.46559 0.492667 -0.239666 -0.389443
4.14896 7.06366 7.96643 -0.609382 2.957248 0.893844
1.54478 9.59486 11.53663 0.416852 5.189388 1.462588
2.20920 7.90001 9.74764 -0.628112 -1.135839 0.369451
1.07482 5.17600 7.23793 -2.276537 0.431973 0.694007
3.96377 0.46527 6.66290 -1.440590 -0.330111 -2.068929
9.08227 4.57021 2.12544 0.228711 0.193630 -0.182465
7.21210 2.30087 5.89639 0.035785 0.782748 -1.528204
9.12929 2.08519 1.26242 -0.288772 2.061789 0.876424
6.56529 4.73841 4.79257 0.538580 -2.516915 -0.702297
7.40423 2.73353 3.08016 -0.069840 0.386051 0.700035
5.89344 0.39916 0.33593 -0.242238 -0.438519 0.079245
8.75138 5.60516 13.40534 -1.238639 -0.494383 -1.153356
9.58638 4.57731 8.86268 -0.393097 -0.196924 1.639371
7.57022 2.51554 12.60889 -0.399825 2.128420 -2.034139
9.65688 2.16792 8.28241 0.254841 0.080863 -0.282159
7.08669 4.96434 11.55194 -0.080733 -1.392363 -1.152050
7.67745 2.98826 9.90777 1.049781 -0.095597 -0.762222
5.93944 10.10035 7.28664 0.578378 0.863940 -1.568259
8.54127 5.20497 6.56929 0.764081 -0.643728 -1.025002
9.07911 9.51382 2.06828 0.148645 -0.744563 0.070045
7.11352 7.18305 5.61980 0.164516 0.057122 0.356878
9.04824 7.06841 1.26140 -0.158092 -1.305896 -1.932722
6.44557 9.58595 4.71226 -0.601186 -2.350835 -1.561844
7.15636 7.89233 2.93357 1.073896 -0.452094 0.770502
5.81042 4.91108 -0.01503 -0.647236 0.429747 1.041432
7.87694 9.63195 -0.33626 0.299052 -0.922159 -0.843061
9.51960 9.51984 8.78005 -0.673959 0.757496 0.274014
7.21816 7.45515 12.19478 -0.059608 -1.044421 1.654906
9.41015 7.10444 8.15650 -0.085051 -0.671393 0.177685
6.62048 9.88204 11.32859 -0.233965 -1.619867 -0.246465
7.28416 7.95455 9.59993 2.010013 0.344105 -0.541586
6.02124 5.33195 7.25610 2.179348 0.302623 -0.367544
8.57848 10.11501 6.26216 -2.925546 -0.691748 -2.084979
4.91690 2.20563 4.17057 0.971295 0.352092 -1.071728
5.12911 2.84663 11.13523 -1.135895 0.349573 0.932427
4.68748 7.28146 4.06807 0.298303 0.998006 -0.225689
4.72750 7.79366 10.81408 0.066477 -3.016172 0.604937
10.01218 2.41380 3.93418 1.606049 -1.424742 2.034725
10.28312 2.88146 10.93423 -0.141371 -2.596480 3.495555
9.73011 7.26369 3.97177 1.864150 0.675221 0.077078
9.81420 8.03599 10.94877 0.693377 -1.774415 2.563669
10.10359 1.26308 3.65611 0.250763 2.065311 0.586094
4.30173 2.32175 5.01309 -0.919703 0.536687 1.487122
0.37306 1.55751 11.27499 -0.500653 1.221613 -1.303553
4.53015 3.23434 12.01224 0.573900 0.365040 -0.716194
9.84764 6.19637 4.28494 -0.258923 0.312018 -1.229327
4.09337 7.51781 4.93708 -0.468980 -0.140652 0.496253
9.57170 7.10168 11.54950 0.196933 0.653064 -0.914409
4.22206 8.35742 11.58760 -0.492990 0.264604 0.373795
5.05495 1.11252 4.12346 0.181794 0.196694 -0.364750
9.65246 2.40029 5.01092 -0.540910 0.132656 -1.104780
5.06835 1.79258 11.44231 0.069004 -0.352436 -0.766342
9.65273 2.95575 11.85171 0.083396 0.744103 -0.212553
4.89310 6.22769 4.02515 -0.179147 -1.089891 0.131895
9.13923 7.63035 4.78585 -0.040928 0.842145 1.115406
4.60807 6.65192 11.12193 0.295108 1.906233 -0.398564
9.56123 8.81608 11.69528 -0.670826 -0.002419 -0.478344
-----------------------------------------------------------------------------------
total drift: 0.022026 -0.028367 0.011252
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.4637761795 eV
energy without entropy= -810.5706170921 energy(sigma->0) = -810.49938982
d Force = 0.5550336E+00[-0.158E+02, 0.169E+02] d Energy = 0.5770562E+00-0.220E-01
d Force =-0.5374597E+02[ 0.110E+02,-0.118E+03] d Ewald =-0.3939328E+02-0.144E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 997740 0
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 1446 -------------------------------------------
RANDOM_SEED = 599167370 998430 0
--------------------------------------- Ionic step 1447 -------------------------------------------
RANDOM_SEED = 599167370 999120 0
--------------------------------------- Ionic step 1448 -------------------------------------------
RANDOM_SEED = 599167370 999810 0
--------------------------------------- Ionic step 1449 -------------------------------------------
RANDOM_SEED = 599167370 500 1
--------------------------------------- Ionic step 1450 -------------------------------------------
RANDOM_SEED = 599167370 1190 1
--------------------------------------- Ionic step 1451 -------------------------------------------
RANDOM_SEED = 599167370 1880 1
--------------------------------------- Ionic step 1452 -------------------------------------------
RANDOM_SEED = 599167370 2570 1
--------------------------------------- Ionic step 1453 -------------------------------------------
RANDOM_SEED = 599167370 3260 1
--------------------------------------- Ionic step 1454 -------------------------------------------
RANDOM_SEED = 599167370 3950 1
--------------------------------------- Ionic step 1455 -------------------------------------------
RANDOM_SEED = 599167370 4640 1
--------------------------------------- Ionic step 1456 -------------------------------------------
--------------------------------------------
Iteration 1456( 1) number of electron 512.0000291 magnetization
--------------------------------------------
Iteration 1456( 2) number of electron 512.0000291 magnetization
--------------------------------------------
Iteration 1456( 3) number of electron 512.0000291 magnetization
--------------------------------------------
Iteration 1456( 4) number of electron 512.0000335 magnetization
--------------------------------------------
Iteration 1456( 5) number of electron 512.0000333 magnetization
--------------------------------------------
Iteration 1456( 6) number of electron 512.0000332 magnetization
--------------------------------------------
Iteration 1456( 7) number of electron 512.0000333 magnetization
--------------------------------------------
Iteration 1456( 8) number of electron 512.0000331 magnetization
--------------------------------------------
Iteration 1456( 9) number of electron 512.0000333 magnetization
--------------------------------------------
Iteration 1456( 10) number of electron 512.0000333 magnetization
--------------------------------------------
Iteration 1456( 11) number of electron 512.0000332 magnetization
--------------------------------------------
Iteration 1456( 12) number of electron 512.0000332 magnetization
--------------------------------------------
Iteration 1456( 13) number of electron 512.0000332 magnetization
--------------------------------------------
Iteration 1456( 14) number of electron 512.0000332 magnetization
--------------------------------------------
Iteration 1456( 15) number of electron 512.0000332 magnetization
--------------------------------------------
Iteration 1456( 16) number of electron 512.0000332 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 14.2546188 -12.5773404 -27.3902373 -3.8033606 10.4703610 -12.0353057
in kB 16.6477639 -14.6888946 -31.9886635 -4.4418901 12.2281838 -14.0558601
external PRESSURE = -10.0099314 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.65 kB
total pressure = -3.36 kB
Total+kin. 24.553 -9.261 -25.380 -4.306 13.174 -13.489
energy-cutoff : 400.00
volume of cell : 1371.86
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.38270 0.39040 1.00558 -2.800318 2.235368 1.090728
2.25089 0.60681 6.14678 3.564713 -0.819533 1.323283
3.94100 2.89774 2.76327 0.038270 -1.366599 -0.804539
1.44402 2.95109 4.38804 1.021440 0.596451 0.386224
4.91735 0.77394 7.99795 -2.823674 -0.246608 -2.855441
2.22165 1.01994 13.19982 0.941000 -0.362429 -0.792869
4.20403 3.26542 9.60430 3.451014 -0.805629 -1.134440
1.90167 3.25649 11.23848 -0.695598 -0.401931 0.324436
4.44150 5.24884 0.94966 -0.191618 -0.281431 0.041547
1.96677 5.46971 6.01418 1.043440 1.674470 -1.413159
3.78340 7.78691 2.45015 1.198467 -1.737956 1.675340
1.44993 7.77034 4.19832 -1.489151 0.525229 -0.011661
4.44158 5.53495 7.60319 3.658618 0.776383 3.067701
2.09515 5.85879 13.02127 1.876639 -0.876514 0.257875
3.71431 7.98795 9.30294 2.012375 -0.215716 -0.010727
1.38807 8.09425 11.14825 0.648374 3.998010 0.598156
9.44212 0.52464 0.96614 -1.101306 0.250395 0.566320
7.32813 0.81179 6.28424 0.520462 0.460318 0.246498
8.95162 2.97856 2.52280 -1.266567 1.538648 0.569757
6.60106 3.02584 4.51143 -2.653937 0.621792 -3.026550
10.06446 0.73299 7.75094 -2.392035 -3.201360 -0.511462
7.29623 0.98824 12.93453 0.765388 0.932168 2.478473
9.35198 3.06989 9.55937 0.181413 0.160737 -0.639682
6.80776 3.37924 11.19751 0.653401 -0.062673 -0.033638
9.28813 5.51940 0.72009 -2.352539 -1.981452 0.852639
7.12524 5.54830 6.10056 0.799112 0.255167 -2.817668
8.75007 7.91862 2.49944 1.254815 1.382328 1.350380
6.29319 7.97755 4.33105 2.790836 0.147705 1.667570
9.68491 5.53282 7.69986 0.269726 1.408710 -0.439545
7.24921 5.93279 12.77036 -1.573515 -3.226032 -0.397935
8.93223 8.10068 9.33665 2.284723 1.626251 -1.071027
6.60235 8.21398 10.97575 -2.604954 -0.574959 -1.295572
4.46304 4.34657 2.30400 0.148007 1.223619 -0.121525
2.03400 2.11824 5.73121 -0.609790 2.245992 -1.292775
4.04990 1.96564 1.39238 0.635202 -0.673819 -0.032092
1.56413 4.58993 4.68274 -0.131875 -0.324535 1.164720
2.33662 2.82617 3.00816 -1.021036 -0.030428 0.991668
0.67091 0.19284 0.40537 1.208627 0.594941 -0.614626
3.13045 4.82790 0.08360 -1.495252 0.812713 -1.426001
4.43924 4.81721 9.17012 -0.844042 0.185752 -1.800782
2.51911 2.48698 12.53294 -0.040848 -0.118092 1.324015
4.79913 2.37160 8.28522 -0.574813 0.268941 1.358764
1.94579 4.86806 11.68138 -0.047868 -0.092376 0.348844
2.70623 2.87183 9.83255 -3.158969 0.327501 0.899555
0.87091 9.89823 7.05009 0.154274 -0.012524 0.071746
3.61269 5.23023 6.29640 -1.995051 -1.248222 -0.428761
3.90621 9.35987 2.10904 0.147312 -0.466319 -0.281314
1.93057 7.11246 5.58596 0.896597 -2.784534 1.236203
4.49289 6.83052 1.30164 -1.062637 0.885599 0.092163
1.52314 9.33979 4.61495 -0.071468 0.005371 -1.978808
2.20663 7.41163 2.78552 0.387189 0.265012 -0.106226
0.58336 5.25188 0.33442 2.041155 -0.456619 -1.183996
2.76510 9.58013 -0.34649 1.026706 0.184915 1.576632
3.92395 9.50715 8.78891 0.456756 0.968453 0.625040
2.19291 7.36523 12.38041 -0.324211 -1.049409 0.248784
4.15924 7.08816 8.00643 -0.578126 -0.017278 0.212039
1.61777 9.78578 11.62950 -1.383777 -3.574797 -3.140036
2.17107 7.94731 9.69962 -2.021283 -0.815036 1.023283
1.08176 5.20297 7.32631 -0.299748 0.159977 0.071179
3.86624 0.44753 6.58881 0.478230 0.561032 1.651700
9.00923 4.65319 2.10232 0.649843 -1.961691 -0.071896
7.13433 2.39558 5.84432 1.278333 -1.867333 2.075267
9.10367 2.11089 1.16060 0.189687 0.108075 -0.102491
6.54067 4.63710 4.79108 0.941804 0.673991 0.918025
7.38724 2.76063 3.09012 1.112250 0.113836 0.100207
5.72885 0.26276 0.27600 4.064774 -0.173395 -2.939051
8.67605 5.44317 13.29296 1.733798 1.139448 1.501260
9.56327 4.54192 8.91725 0.113025 0.431364 1.017133
7.52553 2.57953 12.43657 0.017445 -2.182728 1.547227
9.81649 2.16164 8.24152 -0.502191 3.957155 1.982877
7.07563 4.99206 11.36714 -0.781970 0.748730 1.389954
7.77700 3.03665 9.90921 -1.198505 -0.832283 -0.315489
6.41177 0.43943 7.55074 0.368023 -0.011654 0.542521
8.74644 5.10268 6.41022 -1.615658 0.897047 0.390674
9.13593 9.54645 2.07384 -0.923478 -2.078951 0.540144
7.00819 7.13432 5.66443 0.111080 0.194246 -1.274437
8.96297 7.00722 1.16872 -0.380198 1.136968 -0.502950
6.47899 9.56314 4.76623 -1.027764 -1.232694 -1.741276
7.19660 7.76434 2.96571 -0.136662 0.181872 0.086701
5.78894 4.97408 0.11906 1.119261 0.134934 -1.343019
7.80685 9.57076 -0.26470 -1.711547 0.806909 -1.958814
9.32477 9.55995 8.73001 -0.219621 -0.057065 0.204453
7.18547 7.44182 12.31246 -0.025056 1.784978 -0.689577
9.38149 7.09264 8.22960 1.010217 -3.587998 -2.500130
6.60070 9.84514 11.23799 0.345130 -0.043768 0.925988
7.38716 8.03281 9.53322 -3.093914 -0.446947 1.563473
6.08812 5.37331 7.26231 -2.116261 -0.575885 1.837972
8.87280 0.52995 6.56463 2.235295 -0.212710 1.110291
4.89621 2.20553 4.15300 2.136855 1.979476 -1.991823
5.03505 2.81588 11.23833 -0.415976 2.788028 -0.725113
4.71234 7.26813 4.06179 -0.615793 2.596671 -3.203171
4.75989 7.66127 10.81644 2.275679 -1.716067 -0.561605
10.04035 2.36775 3.93723 -0.985104 1.323512 -0.634665
0.20773 2.58569 11.17568 -0.630286 0.725490 0.232326
9.93576 7.38004 3.91698 -2.624442 -0.029270 -1.039938
9.75157 8.00701 10.91662 1.385664 -2.358512 0.711770
0.24259 1.18472 3.87447 -0.119744 -0.907882 -0.454831
4.47270 1.89167 5.02249 -1.792505 -0.038937 2.933246
10.33840 1.71884 11.24903 0.588206 -0.924292 -0.391746
4.42666 3.58502 11.95260 1.568767 -2.103443 -0.959348
-0.12357 6.15043 3.73957 0.193744 -0.744515 -0.159881
4.05960 7.44572 4.82674 -1.636042 0.544871 2.485601
9.52792 7.06011 11.47404 0.097197 0.354434 -0.540735
4.41736 8.17901 11.65122 -1.268898 1.586447 1.631569
5.02727 1.22503 3.75358 0.949772 -1.071058 -0.693244
9.35973 2.27904 4.79050 0.259372 0.164907 0.228693
4.88684 1.72603 11.36235 -0.121853 0.512176 0.417400
10.01512 3.11135 12.04805 -0.568306 0.564035 -0.659923
4.90452 6.25748 4.00426 0.294863 -2.678061 -0.301241
9.31660 7.25539 4.85597 0.730830 0.650937 -0.613831
4.73439 6.61282 11.27689 -0.057194 0.777447 -1.192770
9.16423 8.72941 11.40908 -0.177895 1.470449 1.405436
-----------------------------------------------------------------------------------
total drift: -0.027674 -0.033566 -0.052383
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -809.3877311867 eV
energy without entropy= -809.4683492726 energy(sigma->0) = -809.41460388
d Force =-0.7699897E+00[-0.181E+02, 0.166E+02] d Energy =-0.1076045E+01 0.306E+00
d Force = 0.5778134E+02[ 0.444E+02, 0.711E+02] d Ewald = 0.6225080E+02-0.447E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 5330 1
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 1457 -------------------------------------------
RANDOM_SEED = 599167370 6020 1
--------------------------------------- Ionic step 1458 -------------------------------------------
RANDOM_SEED = 599167370 6710 1
--------------------------------------- Ionic step 1459 -------------------------------------------
RANDOM_SEED = 599167370 7400 1
--------------------------------------- Ionic step 1460 -------------------------------------------
RANDOM_SEED = 599167370 8090 1
--------------------------------------- Ionic step 1461 -------------------------------------------
RANDOM_SEED = 599167370 8780 1
--------------------------------------- Ionic step 1462 -------------------------------------------
RANDOM_SEED = 599167370 9470 1
--------------------------------------- Ionic step 1463 -------------------------------------------
RANDOM_SEED = 599167370 10160 1
--------------------------------------- Ionic step 1464 -------------------------------------------
RANDOM_SEED = 599167370 10850 1
--------------------------------------- Ionic step 1465 -------------------------------------------
RANDOM_SEED = 599167370 11540 1
--------------------------------------- Ionic step 1466 -------------------------------------------
--------------------------------------------
Iteration 1466( 1) number of electron 512.0000332 magnetization
--------------------------------------------
Iteration 1466( 2) number of electron 512.0000332 magnetization
--------------------------------------------
Iteration 1466( 3) number of electron 512.0000332 magnetization
--------------------------------------------
Iteration 1466( 4) number of electron 512.0000113 magnetization
--------------------------------------------
Iteration 1466( 5) number of electron 512.0000117 magnetization
--------------------------------------------
Iteration 1466( 6) number of electron 512.0000117 magnetization
--------------------------------------------
Iteration 1466( 7) number of electron 512.0000117 magnetization
--------------------------------------------
Iteration 1466( 8) number of electron 512.0000116 magnetization
--------------------------------------------
Iteration 1466( 9) number of electron 512.0000117 magnetization
--------------------------------------------
Iteration 1466( 10) number of electron 512.0000116 magnetization
--------------------------------------------
Iteration 1466( 11) number of electron 512.0000117 magnetization
--------------------------------------------
Iteration 1466( 12) number of electron 512.0000117 magnetization
--------------------------------------------
Iteration 1466( 13) number of electron 512.0000117 magnetization
--------------------------------------------
Iteration 1466( 14) number of electron 512.0000117 magnetization
--------------------------------------------
Iteration 1466( 15) number of electron 512.0000117 magnetization
--------------------------------------------
Iteration 1466( 16) number of electron 512.0000117 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -5.0354686 -28.3094443 -33.9032968 -2.8939834 -2.9675062 16.5921565
in kB -5.8906535 -33.1173008 -39.6611698 -3.3854751 -3.4714844 19.4100396
external PRESSURE = -26.2230414 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.79 kB
total pressure = -18.43 kB
Total+kin. 2.977 -26.906 -31.364 -3.164 -2.426 19.621
energy-cutoff : 400.00
volume of cell : 1369.58
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.37441 0.39648 0.96359 0.771216 0.448860 0.805303
2.33875 0.62003 6.23905 -1.658352 0.529703 -0.631877
3.91557 2.81540 2.75771 -0.460935 1.404182 -0.015245
1.41052 3.02607 4.52361 -0.767866 -0.846977 -1.783354
4.80910 0.77972 7.88660 2.661313 -0.275463 3.179798
2.24044 1.01141 13.19366 -0.389786 -1.920689 -0.955826
4.30359 3.27123 9.50685 -2.881967 1.101262 -1.026242
1.88626 3.17400 11.28439 0.950184 2.072622 0.541957
4.47747 5.32228 0.98914 -1.245010 -0.926851 -0.599371
1.99339 5.55649 5.98276 -1.521375 -3.478868 2.076159
3.82435 7.79748 2.52881 0.459106 -1.521976 -1.139556
1.51834 7.82332 4.22860 -2.304158 -0.589257 -1.529605
4.53966 5.57362 7.63013 0.417605 1.815604 -1.147684
2.23182 5.83746 12.99813 -2.412396 -0.329698 -1.092037
3.73964 8.00672 9.30259 -1.903636 1.420844 -0.282622
1.32403 8.16944 11.16470 1.762440 -0.731346 -0.560303
9.39786 0.50938 0.95608 0.409815 0.369158 1.203073
7.28658 0.80540 6.24262 0.518588 -0.592865 -2.123048
8.92335 3.00329 2.56929 -0.343173 -0.823475 -2.305848
6.46326 3.06116 4.50289 3.101304 1.747778 -1.809168
9.98971 0.66127 7.71754 -0.591593 1.187722 1.719944
7.31848 0.98230 12.91022 0.688422 0.411781 -0.702057
9.34342 3.06090 9.53651 0.338733 0.257043 -1.205759
6.82742 3.39222 11.16725 1.214492 0.132785 -0.799594
9.32630 5.37961 0.76247 -0.653530 2.098923 -1.592590
7.21915 5.53065 6.04881 -1.061384 1.063589 -0.495038
8.86078 7.91194 2.55896 -2.888635 0.815184 -3.645258
6.38302 7.97978 4.30147 0.708920 -2.359243 -0.363861
9.69822 5.54053 7.66906 1.033527 -0.656893 0.537874
7.21794 5.80539 12.74906 -0.014417 1.064006 1.132367
8.89910 8.07313 9.29857 -1.110196 -0.519181 -1.064405
6.48637 8.19038 10.97735 -0.420460 -1.350288 -0.136156
4.42479 4.35229 2.28229 -0.129080 -0.518297 1.293669
1.99944 2.16529 5.76382 0.654968 -0.615257 0.798796
4.07795 1.98450 1.37309 0.373987 -1.777865 -0.717380
1.43122 4.63981 4.69785 0.510504 0.900558 1.855667
2.30289 2.85339 3.14766 1.293000 -0.327823 -0.079239
0.63124 0.09316 0.36138 0.907113 0.738607 -0.294864
3.08046 4.86706 0.18173 1.885082 0.522929 -0.416378
4.44222 4.87804 9.04947 -1.042480 -2.363428 1.476934
2.62067 2.55739 12.72286 -1.063658 -1.111089 -0.870418
4.83273 2.35353 8.30772 -0.108658 -0.429705 -0.788630
1.87412 4.86890 11.63354 0.907895 -1.228185 0.893544
2.69148 2.82264 9.83379 0.186268 1.092801 1.138423
0.88593 9.94942 7.15548 0.197034 -0.479181 -0.945473
3.50006 5.14879 6.39158 1.693131 -0.345031 0.645301
3.99263 9.31658 2.07724 0.195481 1.444980 -0.717817
1.82862 7.04434 5.61211 0.978385 2.256918 -0.518337
4.54112 6.91979 1.23437 -1.375260 0.620377 1.544721
1.65992 9.36259 4.64558 0.400833 1.332572 -0.031137
2.22553 7.42965 2.78022 0.464817 0.334614 0.622006
0.67671 5.20047 0.32387 -1.036444 -0.349301 0.341684
2.69025 9.45865 -0.19251 0.751797 0.934966 0.230484
3.95520 9.54086 8.79126 0.222484 1.151311 -0.016751
2.17784 7.33729 12.33456 -0.006252 -0.419890 0.153406
4.13641 7.16245 7.95836 0.242757 -1.250749 -0.301551
1.54687 9.71273 11.56983 -0.013884 1.961456 0.474828
2.05553 7.99302 9.66943 1.242124 -0.701012 0.437071
1.11270 5.30290 7.38980 0.036275 -0.232508 -1.207782
3.85356 0.53357 6.70432 -1.131972 -0.443584 -2.318670
8.95654 4.55890 2.09916 1.107438 0.578209 -0.140191
7.19302 2.38712 5.83744 -0.382915 -0.007786 -0.662498
9.16848 2.12161 1.11552 -0.210134 0.289371 1.377254
6.68835 4.77774 4.71661 -0.939988 -3.683687 -0.480212
7.40944 2.80256 3.03640 -2.807245 -0.250063 2.507253
5.81008 0.24525 0.18120 -2.205718 0.169504 1.017976
8.70703 5.38677 13.26619 0.458142 0.838108 1.123993
9.48978 4.62582 9.01538 0.040199 0.145166 -0.420698
7.44309 2.57462 12.43889 0.179647 -1.128271 0.698144
9.99861 2.19241 8.26542 -1.015485 0.912568 0.483492
6.97488 5.02281 11.36802 -0.240292 -1.179843 -0.318585
7.68999 2.95429 9.83860 1.264374 -0.299194 -0.177554
6.35439 0.44011 7.44929 -1.349855 -0.272688 1.139079
8.78125 5.15019 6.34935 -0.429616 -0.119326 0.846932
9.07974 9.56015 2.18741 -0.635155 -0.881796 -1.904291
7.10638 7.05200 5.46699 0.162156 1.091929 0.804677
8.92054 7.01609 1.09486 0.901251 -0.961174 0.906557
6.41694 9.53726 4.61415 0.474129 2.531683 1.723172
7.23677 7.72877 2.92299 0.727057 0.345188 0.055000
5.76545 4.94107 0.13283 1.194199 -0.413062 -1.209412
7.82220 9.66292 -0.39476 -0.051475 -0.068825 -0.156565
9.02729 9.56358 8.68801 0.831690 -0.024303 0.019712
7.09684 7.38432 12.33184 -0.194591 0.639074 -0.958925
9.36395 7.06749 8.04831 -0.606399 1.034641 1.143614
6.60237 9.78144 11.25113 0.202417 1.398445 1.212627
7.23344 7.98948 9.52229 0.899548 -0.905216 0.707132
6.13943 5.30601 7.29705 0.078732 0.381448 -0.942185
8.81868 0.56318 6.62269 0.983114 -0.746643 -0.810755
4.93710 2.16118 4.20293 0.039795 -0.310174 -2.718482
5.11305 2.95268 10.98822 0.351334 0.708159 3.645361
4.69511 7.33094 4.03342 1.193835 -1.552562 -1.105533
4.72140 7.67097 10.78471 1.043155 -1.274847 -1.556241
10.00109 2.40527 3.84735 -0.623529 -0.281496 2.434807
0.26042 2.42678 11.14485 -1.131420 -0.943493 -1.083561
-0.23605 7.27913 3.97440 1.691172 -2.054902 1.787201
9.73156 7.90847 10.92606 -0.295230 -1.981529 -0.200275
0.14879 1.23060 3.71676 0.188801 -0.113069 -0.223399
4.32115 1.95700 5.02534 -0.864414 0.129879 1.411798
0.59818 1.37235 10.86955 -0.721531 0.770223 0.373473
4.62791 3.48666 11.90729 0.548208 -0.855830 -1.386435
-0.11373 6.13493 3.84377 -0.206795 1.340577 0.284651
4.16837 7.21469 4.93999 -0.898851 0.447351 1.267521
9.43171 6.89467 11.36873 0.767281 0.995892 -0.601980
4.17826 7.93358 11.62927 -1.109483 0.796174 1.857466
5.27175 1.12860 3.84903 -0.072440 1.079096 0.304820
9.19311 2.14437 4.65216 1.680163 0.745538 -0.742919
5.09063 1.88530 11.19022 -0.333484 -0.506982 0.013538
9.72984 2.57013 11.83415 0.552902 0.057626 0.443736
4.85785 6.22391 3.76334 0.171207 1.011297 0.327174
9.44033 7.56714 4.80115 -0.058898 -0.012475 -0.149108
4.59274 6.57242 10.71988 0.594333 -0.166108 0.408482
9.25509 8.60683 11.57745 -0.574518 0.858921 0.763309
-----------------------------------------------------------------------------------
total drift: 0.009861 0.017881 0.012223
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.8106416330 eV
energy without entropy= -810.9352777372 energy(sigma->0) = -810.85218700
d Force = 0.9460040E+00[-0.132E+02, 0.151E+02] d Energy = 0.1422910E+01-0.477E+00
d Force = 0.1136410E+03[ 0.104E+03, 0.123E+03] d Ewald = 0.1291690E+03-0.155E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 12230 1
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 1467 -------------------------------------------
RANDOM_SEED = 599167370 12920 1
--------------------------------------- Ionic step 1468 -------------------------------------------
RANDOM_SEED = 599167370 13610 1
--------------------------------------- Ionic step 1469 -------------------------------------------
RANDOM_SEED = 599167370 14300 1
--------------------------------------- Ionic step 1470 -------------------------------------------
RANDOM_SEED = 599167370 14990 1
--------------------------------------- Ionic step 1471 -------------------------------------------
RANDOM_SEED = 599167370 15680 1
--------------------------------------- Ionic step 1472 -------------------------------------------
RANDOM_SEED = 599167370 16370 1
--------------------------------------- Ionic step 1473 -------------------------------------------
RANDOM_SEED = 599167370 17060 1
--------------------------------------- Ionic step 1474 -------------------------------------------
RANDOM_SEED = 599167370 17750 1
--------------------------------------- Ionic step 1475 -------------------------------------------
RANDOM_SEED = 599167370 18440 1
--------------------------------------- Ionic step 1476 -------------------------------------------
--------------------------------------------
Iteration 1476( 1) number of electron 512.0000117 magnetization
--------------------------------------------
Iteration 1476( 2) number of electron 512.0000117 magnetization
--------------------------------------------
Iteration 1476( 3) number of electron 512.0000117 magnetization
--------------------------------------------
Iteration 1476( 4) number of electron 511.9999853 magnetization
--------------------------------------------
Iteration 1476( 5) number of electron 511.9999851 magnetization
--------------------------------------------
Iteration 1476( 6) number of electron 511.9999849 magnetization
--------------------------------------------
Iteration 1476( 7) number of electron 511.9999850 magnetization
--------------------------------------------
Iteration 1476( 8) number of electron 511.9999850 magnetization
--------------------------------------------
Iteration 1476( 9) number of electron 511.9999850 magnetization
--------------------------------------------
Iteration 1476( 10) number of electron 511.9999850 magnetization
--------------------------------------------
Iteration 1476( 11) number of electron 511.9999850 magnetization
--------------------------------------------
Iteration 1476( 12) number of electron 511.9999850 magnetization
--------------------------------------------
Iteration 1476( 13) number of electron 511.9999850 magnetization
--------------------------------------------
Iteration 1476( 14) number of electron 511.9999850 magnetization
--------------------------------------------
Iteration 1476( 15) number of electron 511.9999850 magnetization
--------------------------------------------
Iteration 1476( 16) number of electron 511.9999850 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 9.3055239 -26.8557219 -29.3082416 3.2794677 15.6241983 1.3598419
in kB 10.9043405 -31.4699029 -34.3437991 3.8429252 18.3086497 1.5934814
external PRESSURE = -18.3031205 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.06 kB
total pressure = -11.24 kB
Total+kin. 18.335 -25.421 -26.630 4.127 18.845 1.824
energy-cutoff : 400.00
volume of cell : 1367.26
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.44169 0.38734 1.00596 -0.457017 -3.193081 -1.028053
2.26846 0.68522 6.28020 0.318347 1.379577 -2.066479
3.94149 2.79995 2.77380 0.159371 0.421384 -1.093397
1.35966 2.95948 4.48173 1.290149 2.797761 1.659753
4.85690 0.71866 7.87765 0.555552 1.275971 0.558149
2.21081 0.89514 13.10592 1.310701 -0.050073 2.128165
4.23996 3.25984 9.41914 0.598349 -1.135540 2.861061
1.88470 3.21893 11.36400 -0.038240 -1.969366 -0.862571
4.46937 5.36078 1.02649 -0.117904 0.356081 0.692688
1.97880 5.57913 6.05717 2.287299 -1.204030 1.249130
3.85635 7.75292 2.64221 1.312882 2.655639 -0.316517
1.44349 7.88584 4.26156 3.469230 0.089960 -0.012803
4.61376 5.63895 7.59094 -2.721440 -3.088314 -0.065258
2.15782 5.85154 12.99193 0.604288 -0.968139 0.245697
3.77283 8.00619 9.26938 -0.799212 0.133866 0.791157
1.34835 8.16988 11.13981 -0.311510 -1.544536 -0.708924
9.39262 0.47712 0.94677 0.385418 0.430360 -1.073258
7.34016 0.71900 6.10162 0.885459 2.985005 1.731971
8.79864 2.94873 2.56267 1.077775 1.378640 2.409538
6.43961 3.08843 4.42779 -0.233875 -0.197798 3.386346
9.99559 0.71282 7.82906 -1.925618 -0.588269 -0.626195
7.36270 1.01447 12.81405 -1.705108 -0.650606 2.762139
9.34627 3.11823 9.47260 1.068538 0.365239 0.031889
6.91651 3.43156 11.04356 -1.621931 -1.622593 2.215707
9.31844 5.40832 0.74774 1.340792 -0.176000 1.797053
7.20820 5.56121 5.99383 -0.913846 -0.752598 0.032521
8.87588 7.86683 2.41222 0.950184 1.511955 2.806158
6.52271 7.92017 4.26486 -2.280755 2.016365 0.058147
9.67941 5.56861 7.67323 0.800198 0.987533 -0.876794
7.24992 5.84965 12.78813 -0.846937 1.612788 -1.277847
8.80988 8.12711 9.25421 -1.220789 -1.032568 1.057796
6.33364 8.17408 11.01691 2.751195 1.713648 -1.458166
4.44331 4.43381 2.48902 -0.494496 -0.144203 -2.178096
1.95019 2.30282 5.86217 0.529807 -2.745780 0.772105
4.19560 1.87463 1.36844 -0.887169 4.592893 1.671460
1.42959 4.58818 4.96675 -0.921610 -1.642515 -2.543294
2.37588 2.81486 3.26206 0.778895 -0.091895 -1.866083
0.64857 0.09606 0.37122 -0.290511 0.589259 0.178426
3.22807 4.97397 0.03810 -0.962452 0.338581 -0.490302
4.24825 4.78862 8.97858 0.525969 1.533946 -0.881134
2.59223 2.43456 12.68723 -1.091447 -0.224924 -0.624088
4.81818 2.29059 8.26524 -0.309595 0.616310 0.323060
1.87819 4.76248 11.75089 0.242648 1.993518 1.200672
2.76288 2.94041 10.00897 -1.473324 -0.177214 -0.328553
0.84299 9.99339 7.18306 0.221062 -1.112604 0.112871
3.56785 5.01167 6.40269 -0.231928 1.759182 0.497998
4.12011 9.42711 2.14537 -0.555791 -3.032915 1.902268
1.90434 7.14726 5.69328 0.674121 0.171303 -0.719774
4.50184 7.06823 1.30621 -0.110834 -3.473587 -0.208912
1.77407 9.45203 4.63035 -0.910300 0.466487 0.076416
2.28556 7.39546 2.84742 -0.909695 0.807575 1.406735
0.66221 5.11977 0.34871 0.195383 -0.016495 0.159127
2.63512 9.46657 -0.07548 1.076023 0.791213 -0.285009
4.01811 9.58056 8.85017 -0.040247 -1.064520 0.785848
2.18664 7.30874 12.29389 -0.598773 0.171929 0.273027
4.13020 7.12814 7.86906 -0.106568 2.042462 1.620691
1.45695 9.74627 11.50677 0.026851 -0.336114 -0.748215
2.15817 7.91169 9.71197 0.245259 -0.028548 -0.315394
1.05719 5.29567 7.34066 -0.648447 0.250196 1.494940
3.80367 0.60270 6.70866 -0.580812 -0.760708 -0.719001
9.06363 4.58650 2.17092 -0.010968 -0.995573 -0.759444
7.16718 2.36348 5.76157 0.140658 -1.120350 -0.245879
9.22254 2.08810 1.27735 -0.515153 -0.781977 -0.937279
6.76890 4.69254 4.64829 -0.497653 0.512468 1.278052
7.28870 2.79827 3.16093 1.837476 -0.927709 -3.803411
5.78193 0.11129 0.15841 0.982246 0.851991 -1.236287
8.75748 5.46058 13.32304 -2.189212 -0.019600 -1.356133
9.44229 4.67358 8.96198 0.150122 -0.530778 0.888485
7.44560 2.56346 12.44002 0.585140 1.453582 -1.056059
10.05065 2.19405 8.34475 -0.628317 2.208386 -0.764332
6.81503 5.02007 11.43148 1.691819 0.196565 0.155892
7.76029 2.95535 9.74696 -0.581108 0.029411 -0.000496
6.32240 0.44106 7.33884 1.265925 -0.909306 -0.117906
8.74486 5.19508 6.38923 -0.852317 -0.295750 -0.000333
8.93703 9.49014 2.10079 0.225177 -0.416006 -0.954569
7.11889 7.11588 5.50024 1.172536 -0.606458 1.920805
9.04932 6.96883 1.13146 0.332133 -0.689065 -1.508512
6.43348 9.59885 4.56036 0.615310 -2.218036 -1.144789
7.38398 7.70788 2.95221 -1.060220 -0.699853 -0.487632
5.76102 4.97284 0.10520 0.395980 0.127878 0.951831
8.21465 10.22919 13.28481 0.634944 0.473548 1.052966
8.95714 9.71534 8.86451 0.794062 -1.153686 -0.550625
7.09659 7.47131 12.27385 0.549798 -2.247747 1.251037
9.26316 7.10355 8.02914 -0.076067 1.084634 0.694963
6.62518 9.80756 11.29000 -0.563729 -1.383776 -1.704282
7.15725 7.91805 9.53071 0.053447 -0.138780 1.120997
6.12595 5.24442 7.28746 2.367540 0.880813 -1.915682
8.93360 0.50850 6.57772 -0.621985 -0.248967 -0.029168
4.86379 2.18789 4.21627 -0.680294 0.346571 1.219712
5.15820 2.95619 11.07409 1.284759 0.269135 -3.542436
4.80379 7.29019 4.18321 1.760399 -2.225912 -2.250592
4.63505 7.67186 10.94873 0.338445 -0.068037 -2.529374
9.98126 2.34814 3.98182 -1.777958 1.150979 -1.195730
0.19451 2.38671 11.04272 2.573812 0.564733 -0.642604
-0.13770 7.29196 4.07349 -3.890834 -2.073650 -2.110143
9.69695 7.70412 10.88101 1.787357 -0.375351 -1.619371
0.18125 1.26760 3.76647 0.349298 -1.346605 -0.467534
4.15045 2.19450 5.13269 1.357731 0.239320 -1.395601
0.58017 1.39154 10.64398 -0.720806 0.890264 1.040635
4.74180 3.46183 11.87098 -1.055033 1.944046 1.672566
-0.12636 6.13629 3.93800 0.374356 1.493850 0.447109
4.36795 7.27207 5.15645 -0.690054 0.399095 0.717188
9.78411 6.54008 10.82794 -0.436858 1.766555 0.684007
4.12408 8.20032 11.72110 -0.621550 0.272336 0.742839
5.26602 1.15573 4.09728 -0.417471 0.403907 -0.143026
9.65818 2.11575 4.99521 -0.954527 0.178799 0.003479
5.06802 1.97950 11.46040 -0.145979 -1.916091 -0.287470
10.03304 2.56158 11.87225 -1.199942 -0.471303 1.250367
5.20504 6.13895 4.03960 -1.393098 2.162972 -0.008211
9.56669 7.62992 4.87892 -0.603742 0.080103 -0.101268
4.79027 6.62264 11.17406 -0.683822 -0.644858 0.084134
9.18193 8.20740 11.71378 -0.065149 -0.661462 0.067565
-----------------------------------------------------------------------------------
total drift: 0.050189 0.026346 -0.044954
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -809.5921001130 eV
energy without entropy= -809.6049269796 energy(sigma->0) = -809.59637574
d Force =-0.1327765E+01[-0.169E+02, 0.143E+02] d Energy =-0.1218542E+01-0.109E+00
d Force =-0.6570061E+02[-0.848E+02,-0.466E+02] d Ewald =-0.5275319E+02-0.129E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 19130 1
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 1477 -------------------------------------------
RANDOM_SEED = 599167370 19820 1
--------------------------------------- Ionic step 1478 -------------------------------------------
RANDOM_SEED = 599167370 20510 1
--------------------------------------- Ionic step 1479 -------------------------------------------
RANDOM_SEED = 599167370 21200 1
--------------------------------------- Ionic step 1480 -------------------------------------------
RANDOM_SEED = 599167370 21890 1
--------------------------------------- Ionic step 1481 -------------------------------------------
RANDOM_SEED = 599167370 22580 1
--------------------------------------- Ionic step 1482 -------------------------------------------
RANDOM_SEED = 599167370 23270 1
--------------------------------------- Ionic step 1483 -------------------------------------------
RANDOM_SEED = 599167370 23960 1
--------------------------------------- Ionic step 1484 -------------------------------------------
RANDOM_SEED = 599167370 24650 1
--------------------------------------- Ionic step 1485 -------------------------------------------
RANDOM_SEED = 599167370 25340 1
--------------------------------------- Ionic step 1486 -------------------------------------------
--------------------------------------------
Iteration 1486( 1) number of electron 511.9999850 magnetization
--------------------------------------------
Iteration 1486( 2) number of electron 511.9999850 magnetization
--------------------------------------------
Iteration 1486( 3) number of electron 511.9999850 magnetization
--------------------------------------------
Iteration 1486( 4) number of electron 512.0000282 magnetization
--------------------------------------------
Iteration 1486( 5) number of electron 512.0000281 magnetization
--------------------------------------------
Iteration 1486( 6) number of electron 512.0000281 magnetization
--------------------------------------------
Iteration 1486( 7) number of electron 512.0000280 magnetization
--------------------------------------------
Iteration 1486( 8) number of electron 512.0000280 magnetization
--------------------------------------------
Iteration 1486( 9) number of electron 512.0000280 magnetization
--------------------------------------------
Iteration 1486( 10) number of electron 512.0000281 magnetization
--------------------------------------------
Iteration 1486( 11) number of electron 512.0000280 magnetization
--------------------------------------------
Iteration 1486( 12) number of electron 512.0000280 magnetization
--------------------------------------------
Iteration 1486( 13) number of electron 512.0000280 magnetization
--------------------------------------------
Iteration 1486( 14) number of electron 512.0000280 magnetization
--------------------------------------------
Iteration 1486( 15) number of electron 512.0000280 magnetization
--------------------------------------------
Iteration 1486( 16) number of electron 512.0000280 magnetization
--------------------------------------------
Iteration 1486( 17) number of electron 512.0000280 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 8.5600098 -17.5911840 -14.1807410 -10.3025485 -4.6442850 15.1638634
in kB 10.0548542 -20.6631530 -16.6571404 -12.1016945 -5.4553219 17.8119465
external PRESSURE = -9.0884797 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.37 kB
total pressure = -2.72 kB
Total+kin. 15.621 -13.088 -10.688 -11.866 -7.044 18.025
energy-cutoff : 400.00
volume of cell : 1363.98
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.44092 0.26530 1.13091 -0.417488 3.889457 0.498420
2.21926 0.65593 6.22593 2.643875 -2.752265 2.678700
4.03995 2.90924 2.72993 -2.203053 0.347044 -0.015821
1.35098 2.87985 4.48769 1.009570 1.121702 -0.140710
4.94232 0.73268 7.85204 -0.308531 -0.268232 -1.266371
2.23747 0.85176 13.12352 -0.567672 -0.506189 -2.244117
4.23150 3.16713 9.48933 -1.251584 2.928524 -2.135846
1.87490 3.19095 11.35593 -0.257390 0.403228 -1.163868
4.48269 5.37279 0.99907 -0.996326 0.618928 -2.721097
2.03895 5.53910 6.09849 -4.073160 -0.479952 -0.598323
3.94386 7.77351 2.68744 -0.311015 -1.112610 0.498918
1.51064 7.91736 4.23957 -1.058601 -1.773633 1.257576
4.53056 5.65993 7.59379 1.162108 -1.287384 1.531551
2.15762 5.84759 12.99463 -0.384724 0.492619 1.589262
3.77800 8.07723 9.28632 0.576247 0.225274 1.890023
1.35695 8.12023 11.09563 2.006811 0.819154 0.437536
9.32232 0.45013 0.90045 2.836234 2.511242 -0.594255
7.40071 0.81555 6.07168 0.373619 -1.987113 1.661751
8.83136 2.96309 2.63187 -1.104691 -1.133930 -1.834696
6.44746 3.12234 4.45787 -1.012492 -1.748094 -0.976594
10.01612 0.75223 7.83068 -1.152947 -0.470999 -0.669014
7.21318 1.02601 12.88328 1.154264 -1.394022 -1.331959
9.44187 3.15895 9.48207 -1.507763 1.325977 0.790163
6.93025 3.44467 11.11560 0.181484 -0.018242 -3.366295
9.38249 5.31532 0.83001 -2.582729 0.619121 0.230883
7.22006 5.56951 6.03166 0.151348 1.056654 -0.723182
8.81909 7.86125 2.43632 0.329987 -2.300068 -1.209754
6.53019 7.94074 4.23567 -0.849484 -0.713036 3.174234
9.66112 5.65559 7.72867 1.366551 0.509509 2.016494
7.24022 5.97632 12.75762 -2.072538 -0.809432 -0.234897
8.81095 8.10972 9.34506 -0.796016 0.581245 -1.675143
6.36403 8.23111 10.95443 1.385530 -0.158947 0.874623
4.44334 4.45837 2.26201 -0.799613 -1.927956 2.365775
1.93780 2.12263 5.88096 -1.581877 3.509423 -1.861589
4.30336 1.98134 1.42091 0.053618 -2.183078 -0.160556
1.29422 4.46763 4.95420 1.020648 1.243896 0.909770
2.41479 2.85463 3.17898 -1.001254 -0.165150 0.375481
0.69915 0.22877 0.39300 -1.947972 -0.403805 1.111697
3.28664 5.17007 -0.12657 0.190196 -0.436640 1.007786
4.10800 4.70306 8.84484 1.107115 0.150599 0.258804
2.54069 2.30355 12.50600 1.163464 0.535328 1.282063
4.74275 2.23421 8.30469 0.685115 1.233864 0.223832
1.90229 4.79346 11.83782 -0.206222 -2.066714 -1.510051
2.67912 2.97034 9.92110 -1.325974 -0.322540 1.031237
0.80064 9.73924 7.14844 0.607177 1.030458 -0.143696
3.51756 5.17963 6.44454 1.773335 -0.910687 -1.080923
4.22562 9.34176 2.32364 -0.988739 0.163003 -0.947557
2.06026 7.13696 5.65234 -0.726682 -0.469244 -1.168266
4.50348 6.92209 1.43131 -0.142291 0.473357 -0.327531
1.64253 9.50725 4.63101 -0.075373 -1.259758 -1.714803
2.33780 7.30647 2.93256 0.628752 1.764414 0.121871
0.63863 5.05581 0.39608 3.782215 -0.919254 -1.466817
2.75410 9.62836 -0.11575 0.193301 -1.239676 0.571533
4.10209 9.62504 8.87364 -0.299175 -0.851375 0.556566
2.12604 7.33713 12.36765 -1.077038 0.945801 -0.435705
4.06976 7.17795 7.99256 1.015050 -0.704521 -0.981742
1.35868 9.78429 11.40070 0.894424 -1.439272 1.716626
2.26020 7.87653 9.77833 -0.771562 0.136720 -0.838359
1.09503 5.30095 7.46951 -0.203386 0.726531 -0.592970
3.84639 0.74415 6.63642 -1.040816 -1.883024 -0.120838
9.10026 4.51768 2.26145 0.371818 0.829544 -1.326534
7.07525 2.37771 5.76377 1.336432 -1.001433 0.517932
9.23997 2.07396 1.25283 -1.131172 -0.180364 0.574794
6.67859 4.66045 4.76166 0.514432 1.910126 0.507064
7.20647 2.83005 3.02842 1.188177 -0.258266 -0.275136
5.71712 0.13896 0.20713 1.209079 0.038750 -0.961701
8.67634 5.57408 13.32057 1.012700 -0.389269 1.093585
9.33271 4.74382 9.08516 1.817524 1.533424 -1.195666
7.43746 2.54332 12.32298 0.662023 -1.262738 2.449658
10.07585 2.36083 8.21487 -0.152947 -1.226230 -0.823113
6.92809 5.04435 11.39899 0.765066 0.510434 1.076500
7.80348 3.05599 9.70606 -0.839905 -0.813890 1.749455
5.95951 10.07292 7.05280 -0.014797 0.659166 -0.142760
8.72911 5.18014 6.53600 -1.590672 -0.621676 -1.676469
8.89563 9.35654 1.96447 0.238424 1.758223 -0.035229
7.23126 7.16707 5.59549 -0.063168 -0.073844 -1.301125
9.26721 6.90255 1.10804 -1.297861 1.727219 1.909943
6.48081 9.54703 4.58063 0.779038 0.528872 -0.157260
7.23961 7.66591 2.85520 1.152335 -0.681807 -1.367139
5.77350 4.96288 0.18096 2.571781 0.522740 -1.728087
7.76199 9.67587 -0.38201 -1.088178 0.241383 -0.985079
8.98986 9.74320 8.90662 0.339370 -0.974011 -0.082878
7.11280 7.51380 12.25307 0.146269 -0.480675 0.829745
9.25750 7.23727 8.05511 0.467883 -1.171923 -0.743624
6.67236 9.82971 11.21720 -0.777036 0.730803 0.979901
7.22598 7.73902 9.64994 0.382262 0.797027 -0.340256
6.14569 5.33780 7.19584 -2.432157 0.682478 1.256453
8.98398 0.42825 6.54027 -1.238546 1.298636 0.067860
4.77115 2.33035 4.25737 1.893920 0.438975 0.098775
5.20058 3.02257 10.91062 0.132350 1.253357 1.937148
4.83370 7.29205 4.19237 -0.657118 0.847639 -0.209164
4.68840 7.64297 10.89501 0.156888 -0.871205 -2.618819
9.82048 2.26317 3.93563 0.815196 2.329374 1.731610
0.22324 2.41093 11.18118 -0.973504 -0.352381 -2.172343
9.89824 7.49645 3.82136 1.265226 -0.881754 -1.257053
9.87675 7.65720 10.68595 -0.579295 -0.522507 1.671177
10.05196 1.26888 3.68716 0.015063 -1.731340 -0.122056
4.18765 2.43137 5.17340 -0.122100 0.152055 -0.154364
0.22452 1.37107 10.64885 0.622929 1.163130 1.521360
4.73136 3.61367 11.73746 0.070666 -0.215024 -0.351916
9.92762 6.39017 3.60540 0.432736 0.410451 0.630761
4.32631 7.89478 5.00274 0.173809 -1.261361 -0.144271
9.76895 6.61507 11.06203 0.000025 0.338444 -0.558470
4.07864 7.99446 11.67654 -0.721485 0.561526 1.239405
4.96520 1.25256 4.05799 0.108837 0.416765 0.342743
9.17153 2.37098 4.84344 0.911461 -0.323576 -0.239334
4.91139 2.02617 11.11740 0.172551 -1.761432 0.703971
9.75043 2.50016 11.89145 0.064945 0.222149 0.005767
4.69283 6.18073 4.08382 0.199500 0.793109 0.988471
9.32676 7.60511 4.69603 -0.678326 0.282214 1.702731
4.68948 6.52391 10.93181 0.105096 0.555139 0.050884
9.52371 8.26284 11.51454 -0.892234 0.249817 0.904811
-----------------------------------------------------------------------------------
total drift: 0.041173 -0.007505 -0.017517
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.2468984022 eV
energy without entropy= -810.3080046411 energy(sigma->0) = -810.26726715
d Force = 0.4686856E+00[-0.167E+02, 0.177E+02] d Energy = 0.6547983E+00-0.186E+00
d Force =-0.2560255E+02[-0.324E+02,-0.188E+02] d Ewald =-0.9602999E+01-0.160E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 26030 1
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 1487 -------------------------------------------
RANDOM_SEED = 599167370 26720 1
--------------------------------------- Ionic step 1488 -------------------------------------------
RANDOM_SEED = 599167370 27410 1
--------------------------------------- Ionic step 1489 -------------------------------------------
RANDOM_SEED = 599167370 28100 1
--------------------------------------- Ionic step 1490 -------------------------------------------
RANDOM_SEED = 599167370 28790 1
--------------------------------------- Ionic step 1491 -------------------------------------------
RANDOM_SEED = 599167370 29480 1
--------------------------------------- Ionic step 1492 -------------------------------------------
RANDOM_SEED = 599167370 30170 1
--------------------------------------- Ionic step 1493 -------------------------------------------
RANDOM_SEED = 599167370 30860 1
--------------------------------------- Ionic step 1494 -------------------------------------------
RANDOM_SEED = 599167370 31550 1
--------------------------------------- Ionic step 1495 -------------------------------------------
RANDOM_SEED = 599167370 32240 1
--------------------------------------- Ionic step 1496 -------------------------------------------
RANDOM_SEED = 599167370 32930 1
--------------------------------------- Ionic step 1497 -------------------------------------------
RANDOM_SEED = 599167370 33620 1
--------------------------------------- Ionic step 1498 -------------------------------------------
RANDOM_SEED = 599167370 34310 1
--------------------------------------- Ionic step 1499 -------------------------------------------
RANDOM_SEED = 599167370 35000 1
--------------------------------------- Ionic step 1500 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: -12.82722 -7.11180 -23.48918 0.37366 -0.64582 0.42773
in kB -15.10061 -8.37223 -27.65219 0.43988 -0.76028 0.50354
external pressure = -17.04 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 6.19 kB
total pressure = -10.86 kB
Total+kin. -9.857 -1.273 -21.438 0.962 -1.393 0.651
volume of cell : 1360.97
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
4.43319 0.30106 1.17251 0.590100 2.027662 0.024955
2.35471 0.57261 6.21752 0.062157 -2.715674 0.286686
3.90531 2.95468 2.73627 1.742841 -1.386072 0.136170
1.37070 2.98796 4.47490 1.945404 -1.278200 -0.409754
4.96389 0.81604 7.82450 0.415323 1.034956 1.432288
2.23006 0.83331 13.16598 2.810469 0.271200 -1.393737
4.04239 3.30471 9.51546 1.988178 -0.272156 -0.342620
1.85792 3.22693 11.37093 -0.466788 -0.047551 2.676693
4.50074 5.34246 0.95545 -2.260887 2.362261 0.240713
1.92866 5.52976 6.07572 2.894463 0.170487 1.796731
4.00048 7.75346 2.85801 -1.795371 -0.403834 -1.420398
1.46683 7.86343 4.29351 -0.411255 -2.668738 0.237561
4.47831 5.65158 7.58448 0.635230 0.017512 -2.114814
2.11634 5.85924 13.01565 0.214558 -1.447303 2.164726
3.77488 8.05331 9.22442 -0.743371 0.300437 2.657016
1.44251 8.08224 11.07351 -1.824445 0.440823 1.288256
9.35755 0.59025 0.91181 -1.321610 -2.636322 -0.389645
7.44928 0.70876 6.14276 -0.662597 0.321657 -1.374585
8.79590 2.88625 2.69355 2.792177 0.655599 -3.032458
6.60492 3.08973 4.50290 -1.451409 -0.525942 0.646821
9.98487 0.80248 7.73781 1.920433 -2.013230 1.583896
7.21892 1.05189 12.87283 0.853518 -0.183227 0.783239
9.37668 3.25984 9.44964 1.339691 -1.107720 1.399448
6.93617 3.43722 11.15440 -2.927833 -2.184210 0.230846
9.28844 5.34756 0.91785 2.573733 -0.684501 -2.229386
7.20179 5.57036 5.99881 0.692086 0.511639 -0.603269
8.84377 7.85987 2.50537 -1.487503 -0.338149 0.942665
6.58683 7.91929 4.32430 -1.559611 -0.561283 -0.833100
9.71533 5.72859 7.72707 -1.532416 -0.009293 -0.373951
7.16399 6.01647 12.68772 1.686176 -2.911398 1.821707
8.71758 8.10412 9.24386 3.269801 1.285811 1.274089
6.47634 8.29567 11.04914 -3.358000 -0.836791 -1.239479
4.31136 4.46479 2.28050 0.227483 -0.519425 0.627123
1.89501 1.97734 5.76491 -0.577312 4.117112 -1.518669
4.22347 1.96113 1.45629 0.099473 -1.304566 0.220643
1.27981 4.49078 5.08852 -0.605108 -1.068592 -1.368491
2.32981 2.93642 3.05721 -1.851823 0.070981 2.265056
0.65520 0.30075 0.42494 0.116920 -0.572497 -0.185379
3.29086 5.06241 -0.12957 0.473564 0.582373 0.788833
4.17202 4.86183 8.92805 0.004741 -1.610580 1.373014
2.62758 2.39130 12.64613 -1.059583 -0.993848 -0.795286
4.67466 2.35978 8.28233 0.009676 0.565948 0.812939
2.07121 4.80424 11.81695 -0.663851 -1.350806 -1.910522
2.47613 3.05438 9.88530 0.402620 -0.286644 -0.774952
0.85941 9.66110 7.14102 -0.533699 2.170285 0.069617
3.57402 5.13584 6.27804 -0.739447 -0.206719 1.338779
4.22431 9.29699 2.35166 -0.219543 0.509426 0.275958
2.14746 7.02197 5.57895 -1.247138 1.522957 -0.830584
4.43695 6.95364 1.50930 0.386281 -2.123647 -0.798398
1.57489 9.41927 4.58620 0.790994 1.535370 1.176895
2.33359 7.44335 2.99216 0.851042 0.470053 -0.391737
0.69550 4.74103 0.44575 -0.850383 1.730173 -0.031131
2.77468 9.49153 0.03040 -2.121878 -0.040802 -0.513074
4.07186 9.55860 8.73218 -0.202849 0.081744 1.456744
2.04223 7.34535 12.39911 0.098915 -0.918895 0.728965
4.04913 7.19244 7.92065 0.738462 -1.162895 -1.167768
1.61011 9.59208 11.60267 -0.035147 2.590881 0.964321
2.18005 7.88673 9.69175 1.167349 -0.247526 -1.677586
1.11687 5.47363 7.49781 0.467911 0.105388 -0.683549
3.95552 0.66480 6.64143 -2.793083 -1.392893 -2.720107
9.11793 4.48395 2.27443 -0.671332 -0.497371 0.222623
7.32084 2.29115 5.77229 -0.546203 0.626685 -0.684496
9.16496 2.13057 1.19694 -1.217397 1.582680 2.045931
6.78016 4.69503 4.65804 0.622611 0.530163 1.158496
7.27625 2.72882 3.09504 -0.089234 -0.675827 -0.948144
5.70352 0.11515 0.18153 0.082644 0.796937 -0.180320
8.67602 5.71492 13.33199 -0.920351 -0.041585 -0.267946
9.50794 4.80808 9.02895 0.104713 0.453294 0.616681
7.57086 2.61280 12.44390 -0.987444 -0.579232 0.542288
10.00569 2.36588 8.20505 -0.462258 -0.121375 -0.344856
6.93036 5.01444 11.39235 0.441361 1.724309 0.885019
7.82191 2.99913 9.89328 0.017969 -0.072556 -1.506039
5.99821 10.14162 7.13667 -0.408439 0.115682 0.245367
8.64427 5.14589 6.61661 0.332323 -0.366176 -0.555034
8.90264 9.42058 2.06380 0.274185 0.764432 -0.570144
7.25899 7.14008 5.56978 0.851207 -0.200605 0.143099
9.32654 6.93218 1.25473 -0.260659 0.310351 0.345414
6.78608 9.50375 4.58762 -0.236913 1.165373 0.519633
7.13568 7.55491 2.81538 2.446998 0.271655 0.236899
5.86601 5.07475 0.20918 0.535685 -0.506222 -0.455106
7.71474 9.65527 -0.32507 1.899834 0.994696 0.951166
9.10036 9.68236 8.87168 -0.684118 0.280506 -0.917518
6.95801 7.52030 12.35638 0.733614 1.223115 0.520198
9.17599 7.25430 7.94352 0.280281 -0.530046 0.042832
6.59786 9.86788 11.30640 0.179703 0.955837 -0.464014
7.23660 7.69620 9.72774 -0.460097 0.758967 -0.504288
6.06506 5.52155 7.09752 -2.224834 -0.450649 1.774419
8.96026 0.53029 6.53904 1.459380 -0.381527 0.354505
4.90473 2.48270 4.30443 -1.678809 1.599809 0.846296
5.04506 2.82213 11.04792 1.050840 0.082523 0.810873
4.80297 7.34347 4.40687 1.159591 2.257194 0.701666
4.67061 7.68980 10.83667 2.308182 -2.360183 -0.853303
9.96346 2.35065 3.98438 -1.070898 -1.092178 0.239572
10.28971 2.76422 11.08234 -3.006130 2.516973 -0.331136
9.85221 7.41166 4.06512 -0.735465 0.098105 -0.686398
9.81611 7.79097 10.80579 -1.681555 2.958205 -0.432068
0.09386 1.06964 4.07467 -0.681094 1.513582 0.181276
4.26584 3.05473 5.07296 0.835575 -0.503997 -0.481140
10.09959 1.69955 11.08805 0.340753 -0.771074 0.107627
4.56097 3.12175 12.08351 0.810913 -0.453946 -1.897642
9.71947 6.25488 4.08049 0.420114 1.781038 0.348234
4.39470 7.79842 5.36052 0.138475 -0.424236 -1.064285
9.78849 6.76384 10.91472 -0.280440 -2.655545 0.673733
4.13588 7.90424 11.74645 -0.539747 0.436110 0.360346
4.93897 1.47594 4.74709 -0.466921 -0.182596 -0.871302
9.40087 2.53474 4.93761 0.429351 -0.468687 -0.332665
5.05681 1.65599 10.97915 -0.079686 1.635959 0.174887
9.44088 3.22498 11.79909 2.487822 -0.833126 -0.850808
5.00087 6.30939 4.52949 -0.483689 -1.424279 0.044735
9.44709 7.94877 4.97885 -0.036667 -0.851595 -0.707991
4.85044 6.47845 10.94911 -0.548702 2.534770 -0.571053
9.22671 8.29714 11.68518 1.257132 -0.965142 -1.215081
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = -810.63986672 eV
ML energy without entropy= -810.63986672 ML energy(sigma->0) = -810.63986672
RANDOM_SEED = 599167370 35690 1
mean value of Nose-termostat : 1.000 mean value of : 549.406
mean temperature /<1/S> : 549.406
--------------------------------------- Ionic step 1501 -------------------------------------------
RANDOM_SEED = 599167370 36380 1
--------------------------------------- Ionic step 1502 -------------------------------------------
RANDOM_SEED = 599167370 37070 1
--------------------------------------- Ionic step 1503 -------------------------------------------
RANDOM_SEED = 599167370 37760 1
--------------------------------------- Ionic step 1504 -------------------------------------------
--------------------------------------------
Iteration 1504( 1) number of electron 512.0000280 magnetization
--------------------------------------------
Iteration 1504( 2) number of electron 512.0000280 magnetization
--------------------------------------------
Iteration 1504( 3) number of electron 512.0000280 magnetization
--------------------------------------------
Iteration 1504( 4) number of electron 512.0000005 magnetization
--------------------------------------------
Iteration 1504( 5) number of electron 512.0000004 magnetization
--------------------------------------------
Iteration 1504( 6) number of electron 512.0000005 magnetization
--------------------------------------------
Iteration 1504( 7) number of electron 512.0000005 magnetization
--------------------------------------------
Iteration 1504( 8) number of electron 512.0000005 magnetization
--------------------------------------------
Iteration 1504( 9) number of electron 512.0000005 magnetization
--------------------------------------------
Iteration 1504( 10) number of electron 512.0000005 magnetization
--------------------------------------------
Iteration 1504( 11) number of electron 512.0000005 magnetization
--------------------------------------------
Iteration 1504( 12) number of electron 512.0000005 magnetization
--------------------------------------------
Iteration 1504( 13) number of electron 512.0000005 magnetization
--------------------------------------------
Iteration 1504( 14) number of electron 512.0000005 magnetization
--------------------------------------------
Iteration 1504( 15) number of electron 512.0000005 magnetization
--------------------------------------------
Iteration 1504( 16) number of electron 512.0000005 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 3.8243302 -12.9325328 -24.7679293 -0.4574951 -2.0925994 16.0723129
in kB 4.5051023 -15.2346635 -29.1768886 -0.5389341 -2.4651047 18.9333584
external PRESSURE = -13.3021499 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.38 kB
total pressure = -6.92 kB
Total+kin. 10.499 -8.027 -23.235 -0.697 -2.067 19.028
energy-cutoff : 400.00
volume of cell : 1360.07
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.38808 0.29644 1.18155 2.004086 2.002598 -1.755642
2.35446 0.54932 6.17109 -1.522222 1.075768 2.363361
3.90882 2.99472 2.74318 0.949786 -1.211463 -0.245682
1.37626 2.98072 4.47850 0.848915 -2.379472 -0.458773
4.91464 0.81866 7.82128 -0.275026 1.966252 1.344592
2.30170 0.86300 13.17490 -0.674206 -0.889636 -0.813224
4.09977 3.37117 9.55375 0.104532 -2.426504 -0.001393
1.84978 3.26899 11.44219 -0.759847 -2.148975 -2.250758
4.46781 5.41122 0.93507 0.714618 1.222201 0.544034
1.92970 5.53955 6.09626 1.939846 -1.242953 1.082679
4.00334 7.77788 2.85496 -1.413274 -1.739093 -1.157260
1.42529 7.83873 4.30162 -0.028834 1.797802 0.544410
4.43686 5.64750 7.54252 3.116222 0.006972 1.235805
2.15191 5.81323 13.03484 -1.777734 0.013583 2.151386
3.73408 8.02520 9.22455 2.385810 0.946825 1.672010
1.42226 8.08462 11.06421 -1.032609 0.113870 1.679361
9.32953 0.59029 0.91141 2.241847 0.978227 1.453153
7.44635 0.71317 6.16253 0.393909 0.793899 -1.304280
8.81555 2.86603 2.68998 2.588403 1.931265 -2.221990
6.63097 3.10540 4.48427 -1.354070 -1.360870 0.558002
9.99365 0.77433 7.73627 3.025794 0.996801 0.219894
7.23653 1.08492 12.87537 1.811210 -1.555917 0.695232
9.40825 3.28969 9.44692 0.303287 -1.726366 2.315296
6.85775 3.42119 11.20829 0.233003 -0.346331 -3.047773
9.31993 5.36209 0.88047 2.028997 -1.146635 0.407419
7.23587 5.59985 5.97682 -0.955620 -0.062235 0.462336
8.83798 7.90035 2.54622 -1.330419 -1.668736 -0.573112
6.58028 7.95632 4.34914 0.391073 -2.507323 -0.612454
9.72174 5.71796 7.71359 -2.342921 0.337480 0.668640
7.20300 6.05950 12.71372 0.723827 -3.368374 0.685900
8.71932 8.11835 9.22658 2.282412 1.257861 0.529561
6.46281 8.28772 11.01941 -3.105091 0.961547 0.528983
4.24981 4.54528 2.26908 0.154002 -1.766005 1.011478
1.86327 2.03039 5.75558 0.648903 1.319885 0.171592
4.20107 1.90426 1.44897 -0.331322 0.967132 1.388470
1.26571 4.44620 5.10182 0.085437 1.912125 0.182675
2.31010 2.92218 3.09603 -0.311174 0.158920 1.039364
0.66194 0.26431 0.43065 0.642342 0.151137 -0.379563
3.27956 5.09605 -0.06662 -0.350660 -0.035869 -0.473180
4.19664 4.84951 8.96640 0.496312 1.492034 -0.796072
2.59381 2.38214 12.59528 0.196174 -1.090378 0.826060
4.65628 2.40571 8.31280 0.495744 -1.285420 -0.400697
2.06170 4.79588 11.82131 -0.096679 0.217039 -1.099778
2.51953 3.04896 9.88658 0.052770 0.261692 1.235855
0.87807 9.67129 7.17598 -0.203879 2.035151 -0.659927
3.58075 5.08536 6.32458 -2.571237 -0.238259 -0.702555
4.14867 9.29469 2.32825 0.392068 0.353517 1.404571
2.08421 7.04804 5.59300 -0.654967 0.389246 -0.104786
4.45094 6.96698 1.47584 0.003147 -0.502212 0.271437
1.67810 9.53961 4.59311 -0.457737 -4.143222 -2.250852
2.34960 7.44370 3.04801 0.856584 0.258407 -0.786882
0.65378 4.68790 0.47003 1.286793 1.734428 -1.419764
2.75420 9.43766 0.06794 -1.480644 0.028265 -0.565963
4.05609 9.57721 8.77485 -0.291896 -0.693000 1.335007
2.00780 7.31682 12.43040 -0.232823 -0.821906 -0.164298
4.02799 7.19621 7.87912 0.400204 -0.988012 -0.819513
1.59538 9.59443 11.65527 0.108142 1.430632 0.011271
2.21966 7.86803 9.67104 -1.750660 -0.208271 0.264337
1.12497 5.50345 7.53746 1.348129 -0.017929 -1.488621
3.90598 0.59530 6.60809 -0.239994 -0.633080 -0.996959
9.13884 4.43934 2.21725 -0.769648 0.348407 0.527775
7.35300 2.29342 5.71110 -0.169488 -0.437815 0.683225
9.10890 2.21677 1.19535 -0.303539 -2.243673 0.458768
6.80545 4.68983 4.66957 0.531957 1.075144 0.841059
7.31945 2.67648 3.12464 -0.719986 -0.547426 -1.384512
5.69245 0.15836 0.12754 -1.000994 0.543682 1.235695
8.66282 5.67660 13.37142 -1.042097 0.365886 -1.156234
9.51150 4.78171 9.00987 0.545289 3.078166 -0.544478
7.54187 2.62723 12.43094 -0.075712 -0.836294 1.556268
10.00338 2.37830 8.24002 0.028266 -1.646000 -1.313428
6.94350 5.07164 11.36282 0.180317 0.075159 1.192667
7.88182 3.01532 9.85484 -3.190090 0.096596 1.129458
5.96555 10.15580 7.15638 -0.160000 0.245666 -0.151280
8.63194 5.15850 6.62825 1.157407 -0.646891 -0.580121
8.91466 9.45908 2.10187 0.248849 0.412876 -0.161329
7.31678 7.16462 5.63012 0.205152 1.251375 -1.482439
9.37093 6.92935 1.28200 -0.571595 1.231126 1.055139
6.77551 9.52775 4.58347 -0.388783 1.213477 0.830509
7.18205 7.53650 2.82626 1.298683 0.789548 1.173297
5.86117 5.05781 0.18002 -0.834564 -0.122717 0.531977
7.81974 9.66862 -0.25670 -3.001307 0.280649 -2.346805
9.10837 9.71208 8.79067 -1.586810 -2.270461 2.276449
6.95063 7.56282 12.37220 1.017877 1.051764 0.341662
9.20510 7.27615 7.91264 0.181087 -0.716332 0.597197
6.59930 9.90061 11.31287 0.335773 -0.098937 -0.473473
7.19840 7.73028 9.71552 1.147342 0.592804 -1.773036
6.08209 5.53240 7.10340 -2.535091 -0.386038 1.141306
8.98636 0.44354 6.55863 -0.720012 0.062580 -0.834904
4.92752 2.50776 4.30853 -2.034766 1.786909 1.134424
5.06839 2.77521 11.05546 0.060851 2.827990 0.678034
4.86040 7.32586 4.41636 -0.443386 1.627474 -0.075605
4.72350 7.62903 10.84526 -0.997489 1.380305 0.043775
9.94380 2.35513 4.01696 -0.608903 -1.025489 -0.382610
10.25991 2.86571 11.05837 -0.280011 -0.039863 0.409101
9.79807 7.45400 4.07528 1.599071 2.107474 -1.755844
9.76401 7.80410 10.77455 0.129292 1.443801 -1.023740
10.09335 1.24444 3.89052 0.250376 0.836323 -0.095762
4.46385 3.15595 5.18145 0.217034 -0.961772 -1.317115
10.06050 1.78131 10.86224 0.928138 0.072076 0.499536
4.51393 3.10063 12.01227 0.925017 -0.102103 -1.103360
9.92378 6.44944 4.30900 0.163658 -2.871152 -0.970281
4.41797 7.89052 5.27701 -0.035799 -0.268860 -0.494964
9.59311 6.78083 10.98660 0.044175 -1.529515 0.424883
4.04417 7.95767 11.74707 1.290474 -0.443900 -1.484607
4.75853 1.47361 4.68241 0.189378 0.403948 -0.627312
9.47342 2.37987 5.00309 -0.299989 0.338699 0.045510
4.83733 1.72718 11.00393 0.513671 -0.980204 -0.106641
9.69630 3.04391 12.02487 0.267630 0.297213 -1.139707
4.69435 6.26672 4.62081 0.309657 -0.131635 -0.176939
9.46120 7.61914 5.05107 -1.262045 1.777563 1.635336
4.91375 6.55789 10.97898 -0.328707 -0.248265 -0.206576
9.32786 8.36655 11.61722 -0.077645 0.031629 -0.012212
-----------------------------------------------------------------------------------
total drift: 0.036749 -0.000923 0.000151
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.9211111813 eV
energy without entropy= -810.9340149451 energy(sigma->0) = -810.92541244
d Force = 0.7951026E+00[-0.138E+02, 0.153E+02] d Energy = 0.6742128E+00 0.121E+00
d Force = 0.2536696E+02[ 0.703E+01, 0.437E+02] d Ewald = 0.4108242E+02-0.157E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 38450 1
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 1505 -------------------------------------------
RANDOM_SEED = 599167370 39140 1
--------------------------------------- Ionic step 1506 -------------------------------------------
RANDOM_SEED = 599167370 39830 1
--------------------------------------- Ionic step 1507 -------------------------------------------
RANDOM_SEED = 599167370 40520 1
--------------------------------------- Ionic step 1508 -------------------------------------------
RANDOM_SEED = 599167370 41210 1
--------------------------------------- Ionic step 1509 -------------------------------------------
RANDOM_SEED = 599167370 41900 1
--------------------------------------- Ionic step 1510 -------------------------------------------
RANDOM_SEED = 599167370 42590 1
--------------------------------------- Ionic step 1511 -------------------------------------------
RANDOM_SEED = 599167370 43280 1
--------------------------------------- Ionic step 1512 -------------------------------------------
RANDOM_SEED = 599167370 43970 1
--------------------------------------- Ionic step 1513 -------------------------------------------
RANDOM_SEED = 599167370 44660 1
--------------------------------------- Ionic step 1514 -------------------------------------------
RANDOM_SEED = 599167370 45350 1
--------------------------------------- Ionic step 1515 -------------------------------------------
RANDOM_SEED = 599167370 46040 1
--------------------------------------- Ionic step 1516 -------------------------------------------
RANDOM_SEED = 599167370 46730 1
--------------------------------------- Ionic step 1517 -------------------------------------------
RANDOM_SEED = 599167370 47420 1
--------------------------------------- Ionic step 1518 -------------------------------------------
RANDOM_SEED = 599167370 48110 1
--------------------------------------- Ionic step 1519 -------------------------------------------
RANDOM_SEED = 599167370 48800 1
--------------------------------------- Ionic step 1520 -------------------------------------------
RANDOM_SEED = 599167370 49490 1
--------------------------------------- Ionic step 1521 -------------------------------------------
RANDOM_SEED = 599167370 50180 1
--------------------------------------- Ionic step 1522 -------------------------------------------
RANDOM_SEED = 599167370 50870 1
--------------------------------------- Ionic step 1523 -------------------------------------------
RANDOM_SEED = 599167370 51560 1
--------------------------------------- Ionic step 1524 -------------------------------------------
RANDOM_SEED = 599167370 52250 1
--------------------------------------- Ionic step 1525 -------------------------------------------
RANDOM_SEED = 599167370 52940 1
--------------------------------------- Ionic step 1526 -------------------------------------------
RANDOM_SEED = 599167370 53630 1
--------------------------------------- Ionic step 1527 -------------------------------------------
RANDOM_SEED = 599167370 54320 1
--------------------------------------- Ionic step 1528 -------------------------------------------
RANDOM_SEED = 599167370 55010 1
--------------------------------------- Ionic step 1529 -------------------------------------------
RANDOM_SEED = 599167370 55700 1
--------------------------------------- Ionic step 1530 -------------------------------------------
RANDOM_SEED = 599167370 56390 1
--------------------------------------- Ionic step 1531 -------------------------------------------
RANDOM_SEED = 599167370 57080 1
--------------------------------------- Ionic step 1532 -------------------------------------------
RANDOM_SEED = 599167370 57770 1
--------------------------------------- Ionic step 1533 -------------------------------------------
RANDOM_SEED = 599167370 58460 1
--------------------------------------- Ionic step 1534 -------------------------------------------
RANDOM_SEED = 599167370 59150 1
--------------------------------------- Ionic step 1535 -------------------------------------------
RANDOM_SEED = 599167370 59840 1
--------------------------------------- Ionic step 1536 -------------------------------------------
RANDOM_SEED = 599167370 60530 1
--------------------------------------- Ionic step 1537 -------------------------------------------
RANDOM_SEED = 599167370 61220 1
--------------------------------------- Ionic step 1538 -------------------------------------------
RANDOM_SEED = 599167370 61910 1
--------------------------------------- Ionic step 1539 -------------------------------------------
RANDOM_SEED = 599167370 62600 1
--------------------------------------- Ionic step 1540 -------------------------------------------
RANDOM_SEED = 599167370 63290 1
--------------------------------------- Ionic step 1541 -------------------------------------------
--------------------------------------------
Iteration 1541( 1) number of electron 512.0000005 magnetization
--------------------------------------------
Iteration 1541( 2) number of electron 512.0000005 magnetization
--------------------------------------------
Iteration 1541( 3) number of electron 512.0000005 magnetization
--------------------------------------------
Iteration 1541( 4) number of electron 511.9999883 magnetization
--------------------------------------------
Iteration 1541( 5) number of electron 511.9999884 magnetization
--------------------------------------------
Iteration 1541( 6) number of electron 511.9999884 magnetization
--------------------------------------------
Iteration 1541( 7) number of electron 511.9999884 magnetization
--------------------------------------------
Iteration 1541( 8) number of electron 511.9999883 magnetization
--------------------------------------------
Iteration 1541( 9) number of electron 511.9999884 magnetization
--------------------------------------------
Iteration 1541( 10) number of electron 511.9999884 magnetization
--------------------------------------------
Iteration 1541( 11) number of electron 511.9999884 magnetization
--------------------------------------------
Iteration 1541( 12) number of electron 511.9999884 magnetization
--------------------------------------------
Iteration 1541( 13) number of electron 511.9999884 magnetization
--------------------------------------------
Iteration 1541( 14) number of electron 511.9999884 magnetization
--------------------------------------------
Iteration 1541( 15) number of electron 511.9999884 magnetization
--------------------------------------------
Iteration 1541( 16) number of electron 511.9999884 magnetization
--------------------------------------------
Iteration 1541( 17) number of electron 511.9999884 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 7.1948032 -12.5352634 -5.5403219 1.2232086 -3.9813404 2.8730866
in kB 8.5207696 -14.8454500 -6.5613757 1.4486398 -4.7150816 3.4025821
external PRESSURE = -4.2953520 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.18 kB
total pressure = 1.89 kB
Total+kin. 15.248 -9.987 0.400 0.970 -4.257 3.082
energy-cutoff : 400.00
volume of cell : 1352.85
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.34420 0.39324 1.18919 2.395945 2.382500 -2.120544
2.42721 0.66209 6.05658 0.289316 0.449295 2.013003
3.95620 2.99201 2.81901 -1.716406 -1.040601 0.837217
1.45788 2.99248 4.51337 0.856300 0.261028 -1.502062
4.83058 0.79167 7.81574 1.372776 0.782624 -2.511513
2.25520 0.86982 13.10634 1.790525 0.293589 -0.162699
4.09103 3.24368 9.52614 0.463154 -0.595535 -0.018868
1.88915 3.21455 11.44875 0.711478 -0.477776 -0.818514
4.47644 5.38167 1.12336 0.385686 -0.179130 -1.053835
1.99915 5.59736 6.16119 1.237649 -2.228627 -2.332922
4.08618 7.77458 2.82112 2.610895 1.218340 0.433126
1.53155 7.88753 4.28465 0.455597 0.070742 1.066596
4.42978 5.73878 7.72193 1.888919 -1.229559 -1.755953
2.19507 5.74154 12.99892 -0.015632 2.342969 0.400710
3.68613 8.11166 9.39376 0.052547 -1.197385 0.146106
1.27595 8.10689 11.22248 1.609532 -1.144705 1.050353
9.36604 0.63878 0.90722 1.488557 0.933917 0.242570
7.46323 0.71914 6.17928 -1.565573 0.695458 -0.372627
8.96832 3.04111 2.70682 -1.178358 -0.803579 -2.037260
6.63564 3.13143 4.38493 -1.530003 0.841057 2.792230
10.10030 0.85631 7.80782 0.678497 1.222554 -0.168194
7.22979 1.05614 12.90072 0.172664 -0.751536 -1.056055
9.35761 3.24339 9.57070 0.981593 0.448904 0.044928
6.83464 3.48439 11.16181 1.656895 -1.055659 0.213425
9.43611 5.35220 0.88195 1.425390 -0.081271 0.710139
7.27143 5.68352 6.18224 -0.971346 -0.694661 -1.302549
8.98398 7.77215 2.51375 -1.797814 2.668520 0.601432
6.67836 7.89180 4.34635 -0.372662 1.111876 0.129467
9.72326 5.75283 7.79868 0.343196 -0.482360 2.102911
7.28801 5.88644 12.85068 -2.110154 3.087609 0.379986
8.95125 8.11992 9.35653 -2.665892 2.834343 3.953318
6.41594 8.23187 11.12266 0.437445 2.278684 -2.668005
4.31651 4.49616 2.40723 0.189042 -0.378407 1.382882
2.25932 2.23360 5.74402 -0.526955 0.884291 -0.764987
4.13365 1.93659 1.60529 0.434826 0.506716 -0.457719
1.24913 4.58828 4.93118 1.422229 0.717912 1.735336
2.29297 2.86023 3.06115 0.388531 0.516377 1.337137
0.65876 0.55055 0.32886 -1.955523 -0.315929 1.338800
3.20530 5.02541 0.22835 -0.051242 0.113925 -1.426196
4.18171 4.81104 9.01639 0.235715 -0.932378 0.630430
2.73630 2.40124 12.65173 -0.980218 -0.404916 -0.894369
4.49669 2.32353 8.16644 -0.145945 1.413233 1.538396
2.13459 4.83023 11.68077 -0.006240 -0.811772 -0.334317
2.57375 2.85790 9.99192 0.138033 0.187591 -0.394780
1.41464 0.35892 7.29636 -0.487935 0.045351 0.556902
3.59507 5.08280 6.41840 -1.314151 0.816147 0.666803
4.27120 9.36996 2.35538 0.443718 -2.992713 3.827949
2.09824 7.11231 5.66905 -0.325069 1.047743 -1.224860
4.60849 6.88949 1.55307 -0.512343 1.985510 0.751449
1.47361 9.49770 4.73402 0.158031 -1.958504 -2.196038
2.54201 7.52380 3.04031 -2.885689 0.010710 0.557910
0.71995 4.72790 0.39809 -0.862495 -0.092227 0.728812
2.69310 9.48406 0.28359 -2.290363 -0.757585 -1.678486
3.97355 9.60004 8.88078 -0.821793 -0.774830 2.623009
2.00262 7.33926 12.51325 0.504676 -1.738835 0.323592
3.91395 7.20208 8.05794 -0.231297 0.318861 -0.528168
1.37000 9.62302 11.76125 0.321392 1.250819 -0.177486
2.12488 7.93522 9.84541 0.262366 0.259249 -0.133805
1.12303 5.53446 7.47648 -1.349394 -0.102201 0.955814
3.99531 0.37498 6.45968 -0.740808 -0.040057 -0.154905
9.08414 4.56266 2.26890 0.759588 2.483986 -0.999059
7.29107 2.27172 5.62561 0.156743 -0.837920 0.371077
9.13929 2.25822 1.28167 -0.152928 -2.047028 -0.110684
6.94162 4.69856 4.82867 0.183610 1.342392 1.333528
7.36902 2.86860 3.01425 0.175914 -0.654272 -0.825548
5.69489 0.25229 0.25327 -0.916969 0.401833 0.686012
8.79968 5.73273 13.29420 -0.412458 -1.038309 -0.485302
9.62185 4.78352 9.11059 0.562331 1.283924 0.456165
7.44543 2.60287 12.49700 -0.358665 1.904906 -1.386245
9.85620 2.43763 8.24383 0.400659 -1.303960 0.006438
7.09014 5.13351 11.43532 -0.536740 -1.958692 -0.091966
7.74163 3.09320 9.76316 -1.431312 0.204390 1.789707
6.40949 0.51188 7.48660 0.858640 0.178360 -1.542794
8.65101 5.08618 6.83910 -1.044456 0.055502 -1.910543
9.11828 9.37617 2.08344 0.201343 0.408193 -0.228688
7.45756 7.25039 5.64924 0.719670 -1.555245 -0.214963
9.34894 6.93841 1.20616 0.470650 -0.366494 -0.239671
6.78992 9.51580 4.70523 -0.131061 0.227533 0.886277
7.30372 7.78668 2.78231 0.636640 -1.263011 1.876334
5.92104 5.09491 0.48387 1.575995 -1.015102 -2.134909
8.21459 10.31323 13.35158 0.225131 -0.101107 0.777215
9.51316 9.65780 8.99793 -0.618622 -1.048711 0.906790
7.01924 7.53150 12.41214 0.980008 -2.486683 1.680795
9.15181 7.26657 8.10468 1.503338 -2.962971 -3.308569
6.46850 9.88651 11.45265 -0.201690 -0.856275 -0.240107
7.24660 8.07957 9.66418 2.128463 0.197144 0.606741
6.06718 5.73636 7.28893 -1.193193 -0.399634 0.224148
8.96219 0.56507 6.70627 0.432077 -0.679975 -0.163634
4.80868 2.74558 4.43745 0.618626 0.873088 -1.189858
5.08124 2.97183 11.16796 -0.067687 -0.914904 -1.304037
4.90700 7.43216 4.55113 -0.408637 0.410111 -3.376047
4.83300 7.46360 10.65862 1.292865 -1.830526 -0.058630
10.02292 2.47905 3.98541 0.343678 -0.093216 1.120760
10.32923 2.88291 11.16520 -0.469003 2.002308 -0.045243
-0.12523 7.20067 4.10241 -0.264826 -1.111341 -1.230616
9.83141 7.63293 10.92483 -1.957277 -1.288195 -0.049734
9.95517 1.40138 3.85867 0.494196 -0.525258 0.177742
4.23615 3.41455 5.13162 0.746303 -0.693891 -0.090375
10.37641 1.82450 11.37378 -0.569828 -0.479523 0.404555
4.57767 3.41462 12.03942 0.037183 0.439529 -0.285573
-0.02411 6.08961 4.10267 0.287698 0.285416 -0.254862
4.36505 8.18031 5.13227 0.107541 -0.170961 0.612390
9.69183 6.49864 11.21604 0.479253 2.163825 -0.708634
4.37814 7.30654 11.61462 -0.918347 -0.135852 0.826520
4.80268 1.69666 4.67703 -0.399919 -0.593722 0.522991
9.44656 2.70462 4.86339 -0.633468 0.014756 1.060403
5.05872 1.86129 11.48040 0.108116 1.254899 -0.917269
9.93060 3.55155 11.99600 -0.388639 -1.218337 -0.440935
4.54889 6.39581 4.63614 0.434974 0.119005 0.569431
9.62931 7.56556 4.94543 -0.873819 0.686091 0.751434
5.30100 6.37376 10.40257 -1.290947 2.298442 0.219264
9.26070 8.22849 11.66878 -0.037209 -0.324759 0.122877
-----------------------------------------------------------------------------------
total drift: 0.035346 0.015464 -0.019875
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.3600142115 eV
energy without entropy= -811.4291572756 energy(sigma->0) = -811.38306190
d Force = 0.4389555E+00[-0.131E+02, 0.139E+02] d Energy = 0.4389030E+00 0.525E-04
d Force = 0.5567689E+02[ 0.114E+03,-0.250E+01] d Ewald = 0.7800985E+02-0.223E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 63980 1
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 1542 -------------------------------------------
RANDOM_SEED = 599167370 64670 1
--------------------------------------- Ionic step 1543 -------------------------------------------
RANDOM_SEED = 599167370 65360 1
--------------------------------------- Ionic step 1544 -------------------------------------------
RANDOM_SEED = 599167370 66050 1
--------------------------------------- Ionic step 1545 -------------------------------------------
RANDOM_SEED = 599167370 66740 1
--------------------------------------- Ionic step 1546 -------------------------------------------
RANDOM_SEED = 599167370 67430 1
--------------------------------------- Ionic step 1547 -------------------------------------------
RANDOM_SEED = 599167370 68120 1
--------------------------------------- Ionic step 1548 -------------------------------------------
RANDOM_SEED = 599167370 68810 1
--------------------------------------- Ionic step 1549 -------------------------------------------
RANDOM_SEED = 599167370 69500 1
--------------------------------------- Ionic step 1550 -------------------------------------------
--------------------------------------------
Iteration 1550( 1) number of electron 511.9999884 magnetization
--------------------------------------------
Iteration 1550( 2) number of electron 511.9999884 magnetization
--------------------------------------------
Iteration 1550( 3) number of electron 511.9999884 magnetization
--------------------------------------------
Iteration 1550( 4) number of electron 512.0000031 magnetization
--------------------------------------------
Iteration 1550( 5) number of electron 512.0000031 magnetization
--------------------------------------------
Iteration 1550( 6) number of electron 512.0000029 magnetization
--------------------------------------------
Iteration 1550( 7) number of electron 512.0000030 magnetization
--------------------------------------------
Iteration 1550( 8) number of electron 512.0000029 magnetization
--------------------------------------------
Iteration 1550( 9) number of electron 512.0000030 magnetization
--------------------------------------------
Iteration 1550( 10) number of electron 512.0000030 magnetization
--------------------------------------------
Iteration 1550( 11) number of electron 512.0000030 magnetization
--------------------------------------------
Iteration 1550( 12) number of electron 512.0000030 magnetization
--------------------------------------------
Iteration 1550( 13) number of electron 512.0000030 magnetization
--------------------------------------------
Iteration 1550( 14) number of electron 512.0000030 magnetization
--------------------------------------------
Iteration 1550( 15) number of electron 512.0000030 magnetization
--------------------------------------------
Iteration 1550( 16) number of electron 512.0000030 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 7.1121914 -11.9190457 -7.2528632 -8.0798281 -8.7285823 -6.5508154
in kB 8.4149887 -14.1023533 -8.5814286 -9.5598753 -10.3274670 -7.7507810
external PRESSURE = -4.7562644 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.81 kB
total pressure = 2.05 kB
Total+kin. 16.040 -8.184 -1.703 -10.419 -9.632 -7.822
energy-cutoff : 400.00
volume of cell : 1354.13
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.31238 0.43595 1.21807 1.088817 -0.083516 -0.341951
2.45946 0.72414 6.08235 -1.317955 -0.914434 0.859064
3.96448 2.96992 2.84167 -0.204682 0.811260 0.953993
1.52331 3.05454 4.36785 -2.597947 -0.145901 3.773637
4.88442 0.80520 7.78981 -1.653576 -1.106376 -1.959659
2.23321 0.91876 13.06397 0.453565 -1.915559 -0.778073
4.07326 3.15618 9.43146 0.182839 0.654793 1.466745
1.88606 3.25594 11.46104 0.523115 0.755998 -2.016049
4.48949 5.42828 1.09751 1.713495 -1.524018 0.204175
2.10033 5.49597 6.06883 -1.127207 2.003833 0.690351
4.06200 7.80694 2.93772 -2.837220 -1.988332 -1.359322
1.42714 7.88824 4.29103 -0.202502 0.118456 0.631474
4.47217 5.70709 7.76667 -2.229434 1.226811 0.096403
2.21819 5.80606 12.99566 -0.290220 -0.742962 0.155575
3.68891 8.15621 9.46571 -0.029902 -0.473610 -2.307438
1.32164 8.06175 11.18836 -1.173704 1.895531 2.533144
9.45402 0.65983 0.94397 0.115708 -0.123102 -0.567605
7.41229 0.72061 6.16478 1.577198 0.560774 0.872291
8.93184 3.05470 2.65289 -0.804154 -0.285866 1.677107
6.58790 3.17130 4.44796 2.419756 -0.904989 2.423134
10.13883 0.89754 7.82287 -0.280665 -1.117605 0.681302
7.23461 1.08194 12.88364 -0.678477 1.655625 1.127206
9.39887 3.24226 9.61431 -0.201777 1.743504 -1.146613
6.87200 3.43569 11.17262 -1.011343 1.569542 -1.883885
9.48512 5.33225 0.88378 -0.073173 1.020583 0.258171
7.25123 5.66271 6.23951 0.343751 0.301553 -0.928867
8.94632 7.87206 2.46237 -0.384928 -1.034447 -0.197493
6.74537 7.91208 4.41355 -1.715402 1.106838 -1.687893
9.84253 5.68841 7.84722 -0.656898 1.280361 0.586828
7.34982 5.99388 12.84553 -1.730695 -1.207502 -1.471587
8.87109 8.19433 9.35197 3.015350 -0.323400 -0.466156
6.37206 8.32097 11.11023 0.520044 0.744474 0.876400
4.41135 4.44264 2.39976 0.187933 1.088453 0.003573
2.26245 2.33842 5.76453 -0.205133 -0.418616 -1.600218
4.06848 2.01068 1.58646 0.728000 -1.960472 -1.198358
1.35971 4.65217 4.89475 0.619048 -1.454562 -0.417726
2.30153 2.94401 3.01147 1.285912 0.048767 -0.618143
0.70249 0.53990 0.41882 -1.383525 0.010224 0.753160
3.22577 4.96706 0.18330 1.758539 0.564894 -0.194706
4.18538 4.74138 9.05007 0.850781 0.864628 -0.583900
2.65019 2.38313 12.58523 0.479329 0.800475 -0.148628
4.48974 2.31679 8.08528 -0.137984 1.471212 0.765830
2.18546 4.86647 11.67009 -0.372712 -0.897506 0.252221
2.55678 2.93463 9.97282 -0.485570 -0.460539 -0.221732
1.42283 0.40974 7.39166 1.843393 0.353117 -1.618423
3.58867 5.05835 6.53973 0.028899 -0.062620 -0.652985
4.16891 9.30475 2.48214 0.271464 2.925283 -0.667701
2.08932 7.06695 5.53598 0.183673 -1.242763 1.046007
4.47930 6.95351 1.57192 0.011895 0.226316 0.284073
1.48474 9.48243 4.76290 0.271922 0.429892 -0.021168
2.37088 7.57323 3.02930 1.673246 0.046064 -0.649704
0.76331 4.86996 0.46017 0.431422 -1.007113 0.137729
2.62215 9.52395 0.28346 0.844797 -0.149000 0.051473
3.88081 9.69032 8.92290 0.092048 -0.975864 2.086968
2.05637 7.27200 12.42820 0.281014 1.183439 0.031401
3.81706 7.25334 8.04199 1.386684 -1.416342 0.748532
1.28322 9.68760 11.73928 0.820555 -0.839194 -0.039732
2.15616 7.97829 9.87242 0.123402 -0.097499 -1.237831
1.19554 5.46460 7.47442 -0.489304 -0.560427 -0.659838
3.56613 10.03817 6.33340 -0.753550 0.925844 0.588799
9.18504 4.66055 2.35350 0.057657 -1.112849 -1.059552
7.39985 2.28310 5.78417 -1.540428 1.756887 -2.458617
9.12967 2.21706 1.27560 -0.324526 0.097870 0.445578
6.81932 4.72399 4.94713 -0.008110 -0.091226 0.327585
7.27683 2.90033 2.99694 1.332102 0.164431 0.203110
5.66820 0.34661 0.30510 0.286196 0.203356 0.027055
8.90707 5.78489 13.17026 -0.284495 -1.098682 0.571592
9.57174 4.87049 9.20447 0.725799 -1.101984 0.835892
7.42621 2.66734 12.43386 0.488102 -1.276818 2.003371
9.86613 2.38431 8.31185 0.080905 1.654772 0.728364
7.06807 5.10565 11.39407 -0.085462 -0.436625 1.677994
7.76776 3.02536 9.85286 0.440747 -0.030769 0.048839
6.39325 0.51729 7.46460 1.980714 -0.540888 -1.008631
8.62135 5.17254 6.93220 -0.972410 -1.254823 -1.938932
9.27941 9.41877 2.15169 -1.015217 1.400277 -1.204794
7.52767 7.16935 5.57830 0.408062 -1.253934 1.265231
9.37805 6.87500 1.25853 -0.680446 2.138439 -0.100462
6.66619 9.53967 4.73797 0.764465 0.318615 1.185556
7.33584 7.74770 2.88297 0.662546 -0.090378 0.064845
6.05931 5.03583 0.50926 -1.266193 0.492357 -0.668825
8.22299 10.44697 13.36824 1.078741 -0.715132 1.417310
9.56286 9.67666 9.06711 -1.047912 -0.365375 -0.298754
6.97628 7.51028 12.42300 0.225447 0.979901 -0.423605
9.26472 7.22328 8.00935 -0.176230 1.535140 2.078978
6.43082 9.99116 11.49444 -0.616725 -2.880562 -1.650269
7.31200 8.26589 9.76115 -1.056310 -0.277327 -0.096497
5.96337 5.83022 7.22518 1.254845 -0.281885 0.295929
8.95887 0.60237 6.78080 -1.314111 -1.343084 -1.273465
4.93093 2.58656 4.41730 -3.058128 0.108689 -0.827925
5.03991 3.02462 11.04245 0.646872 -2.067970 0.884324
4.96437 7.45567 4.40828 0.644753 -0.472443 2.848328
4.77273 7.46669 10.76244 0.686420 0.926985 -1.274648
10.03652 2.40179 4.07983 1.870399 1.000609 -3.922241
10.36025 2.99705 11.13906 -0.815315 -2.367338 -0.627090
9.93033 7.47978 3.86831 0.458740 3.306742 0.844949
9.82426 7.71777 10.90532 -0.425223 -2.280687 -1.731611
0.17386 1.16537 3.82863 -0.244669 0.258505 0.374294
4.34385 3.05529 5.23757 0.322608 -0.012023 -0.192920
10.27349 1.85053 11.20081 0.539931 1.028699 0.030807
4.74694 3.86334 11.71396 -0.627877 -0.364572 -0.255116
9.97831 6.48196 4.06741 -0.055271 -3.047060 0.624381
4.63415 8.10194 5.30111 -0.126129 -0.602643 -1.188973
9.76387 6.55792 10.98661 -0.014074 1.847582 0.310774
4.29010 6.75835 11.40596 -0.506840 0.412684 1.344170
4.70575 1.52216 4.51542 0.744405 -0.365345 0.250819
9.54385 2.28945 4.97418 -1.243085 -0.127228 2.268905
4.77673 1.97582 11.65917 0.841125 2.707475 -1.718416
9.63666 3.27165 11.86041 -0.557635 0.771540 1.465846
4.89957 6.42130 4.83441 -0.283068 0.443305 -0.780070
9.29859 7.96716 4.62243 0.413474 -0.140717 0.664698
5.09828 6.67294 10.10011 1.089461 -0.500445 -0.553528
9.33990 8.27361 11.67485 -0.786104 0.015107 1.208885
-----------------------------------------------------------------------------------
total drift: 0.010483 0.023561 0.016852
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.5537328562 eV
energy without entropy= -810.6370594105 energy(sigma->0) = -810.58150837
d Force =-0.6793293E+00[-0.139E+02, 0.125E+02] d Energy =-0.8062814E+00 0.127E+00
d Force =-0.1029191E+01[-0.362E+01, 0.156E+01] d Ewald =-0.8876452E+01 0.785E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 70190 1
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 1551 -------------------------------------------
RANDOM_SEED = 599167370 70880 1
--------------------------------------- Ionic step 1552 -------------------------------------------
RANDOM_SEED = 599167370 71570 1
--------------------------------------- Ionic step 1553 -------------------------------------------
RANDOM_SEED = 599167370 72260 1
--------------------------------------- Ionic step 1554 -------------------------------------------
RANDOM_SEED = 599167370 72950 1
--------------------------------------- Ionic step 1555 -------------------------------------------
RANDOM_SEED = 599167370 73640 1
--------------------------------------- Ionic step 1556 -------------------------------------------
RANDOM_SEED = 599167370 74330 1
--------------------------------------- Ionic step 1557 -------------------------------------------
RANDOM_SEED = 599167370 75020 1
--------------------------------------- Ionic step 1558 -------------------------------------------
RANDOM_SEED = 599167370 75710 1
--------------------------------------- Ionic step 1559 -------------------------------------------
RANDOM_SEED = 599167370 76400 1
--------------------------------------- Ionic step 1560 -------------------------------------------
--------------------------------------------
Iteration 1560( 1) number of electron 512.0000030 magnetization
--------------------------------------------
Iteration 1560( 2) number of electron 512.0000030 magnetization
--------------------------------------------
Iteration 1560( 3) number of electron 512.0000030 magnetization
--------------------------------------------
Iteration 1560( 4) number of electron 512.0000025 magnetization
--------------------------------------------
Iteration 1560( 5) number of electron 512.0000023 magnetization
--------------------------------------------
Iteration 1560( 6) number of electron 512.0000024 magnetization
--------------------------------------------
Iteration 1560( 7) number of electron 512.0000023 magnetization
--------------------------------------------
Iteration 1560( 8) number of electron 512.0000023 magnetization
--------------------------------------------
Iteration 1560( 9) number of electron 512.0000023 magnetization
--------------------------------------------
Iteration 1560( 10) number of electron 512.0000023 magnetization
--------------------------------------------
Iteration 1560( 11) number of electron 512.0000023 magnetization
--------------------------------------------
Iteration 1560( 12) number of electron 512.0000023 magnetization
--------------------------------------------
Iteration 1560( 13) number of electron 512.0000023 magnetization
--------------------------------------------
Iteration 1560( 14) number of electron 512.0000023 magnetization
--------------------------------------------
Iteration 1560( 15) number of electron 512.0000023 magnetization
--------------------------------------------
Iteration 1560( 16) number of electron 512.0000023 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -0.5523451 2.0776791 -9.3205937 -2.9423829 -4.7194331 -4.9945245
in kB -0.6527394 2.4553184 -11.0147061 -3.4771908 -5.5772380 -5.9023300
external PRESSURE = -3.0707090 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.41 kB
total pressure = 4.34 kB
Total+kin. 7.680 10.278 -4.935 -3.163 -6.019 -5.043
energy-cutoff : 400.00
volume of cell : 1355.76
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36150 0.41606 1.11830 -2.475084 0.214310 2.050892
2.46977 0.75054 6.07870 -0.294115 -1.774983 -1.073867
4.05431 2.97552 2.88935 -1.261593 -1.384530 -2.370104
1.44752 3.06541 4.39124 2.007320 -0.094556 -0.599148
4.86908 0.80500 7.73502 0.139468 0.027881 0.755725
2.31205 0.88575 12.96997 -1.058808 -0.478698 1.855346
4.13630 3.23325 9.44614 -0.048853 -1.830106 -1.311352
1.86355 3.34149 11.36613 1.287768 -3.815277 -1.410024
4.62028 5.37937 1.08948 -0.130894 0.015445 1.039730
2.13775 5.50470 6.02294 -2.164515 -0.619338 2.054107
3.94602 7.86383 2.90721 0.979448 -2.111308 -0.142022
1.39149 7.89586 4.32949 1.638320 0.049766 -0.524716
4.42978 5.71244 7.78221 -0.839338 -0.704878 -1.651798
2.24122 5.79714 13.01146 2.166660 1.239042 0.801271
3.66606 8.10041 9.44304 2.063055 1.410022 0.409506
1.32828 8.07229 11.25189 -2.215494 1.541250 -0.736746
9.52787 0.68328 0.88567 -0.118233 0.475342 0.441504
7.54341 0.81618 6.13444 0.245189 -0.630024 3.006351
8.90207 3.02909 2.67306 1.490047 -0.066014 -0.047186
6.68426 3.16947 4.57739 -2.725436 0.284276 -1.084580
10.21794 0.89112 7.86264 -0.235467 0.631814 0.110390
7.25603 1.07084 12.88638 -0.275877 0.386773 -0.327327
9.39139 3.38245 9.58688 -0.387769 -2.791802 1.553905
6.93817 3.47438 11.20948 -0.491396 1.351298 -1.160461
9.55192 5.35990 0.90889 -1.339827 0.435516 -1.284039
7.23150 5.65596 6.23777 0.728895 -0.208078 0.788127
9.01116 7.88031 2.44506 1.265979 1.507713 2.446160
6.69587 7.95010 4.44664 0.004867 0.353620 -1.460737
9.89733 5.68474 7.88993 -1.712283 1.204699 -0.962511
7.34961 5.99271 12.81195 0.864758 -0.961775 1.373445
8.93730 8.17875 9.31479 0.452386 1.392697 3.108419
6.43168 8.38847 11.10142 0.547386 -2.206095 -2.383093
4.56079 4.45983 2.45325 -0.217655 0.150106 -0.221532
2.25061 2.27813 5.64835 -0.669512 0.649163 -0.612173
4.08433 1.94138 1.54576 0.273699 1.053316 0.602782
1.49060 4.64365 4.83371 -0.721128 -0.879848 -0.063535
2.40772 2.92967 3.03144 -0.882805 0.510013 1.549956
0.80211 0.56594 0.50821 0.790574 0.007784 -1.986223
3.43089 5.00538 0.03798 -0.847834 0.420962 -0.587823
4.22014 4.77614 9.05539 0.269206 1.469435 -0.155052
2.60028 2.41868 12.56212 0.557276 0.492363 -1.226360
4.58469 2.41546 8.05155 -0.324829 -0.872120 0.563650
2.20835 4.81742 11.73045 -0.138696 2.538672 0.094388
2.56685 3.00726 9.87083 -0.029229 -0.147320 0.755215
1.55110 0.48749 7.40720 -1.073660 -0.090658 0.052110
3.54619 4.96596 6.49864 2.234840 0.815914 1.595679
4.16359 9.40299 2.47878 0.689501 0.095794 -0.088522
2.20511 6.95516 5.43824 -0.315898 2.007164 0.199180
4.37191 6.93559 1.58311 0.916961 -0.645150 -0.346391
1.72248 9.46578 4.70212 -0.944864 0.680645 1.173288
2.34243 7.65763 2.96061 -1.639536 -0.266772 1.087714
0.83205 4.80708 0.52215 0.196628 -0.071496 0.107384
2.69645 9.37492 0.20227 0.531052 0.986149 -0.469521
4.00228 9.71350 9.07043 0.192532 -0.344124 -1.137541
2.05660 7.39523 12.52640 0.670228 -2.294350 0.719049
3.97854 7.22016 8.14467 -0.293781 -0.682703 -1.634165
1.26623 9.68613 11.70320 0.688698 -0.146349 0.084473
2.11661 8.03026 9.80583 -0.903163 -0.470703 0.981651
1.21377 5.44205 7.51706 0.292944 -0.356577 -1.661813
4.03599 0.35410 6.36129 -0.254814 0.510906 1.532393
9.24030 4.56662 2.28823 0.083100 1.032040 -0.609689
7.36173 2.33072 5.73883 1.145112 1.124150 0.534136
9.06205 2.18991 1.30726 0.055177 -0.572967 -0.164980
6.67372 4.75666 4.99920 0.654110 -0.805961 0.135540
7.39773 2.89434 3.14477 -0.949811 0.227373 0.381448
5.61537 0.46638 0.22904 3.230164 -0.526104 -1.914301
8.90689 5.56093 13.17998 0.527183 0.938367 1.790906
9.52801 4.93780 9.28205 0.859021 0.855993 -0.432117
7.50787 2.58393 12.38925 0.181908 -0.263932 1.807595
9.82222 2.39425 8.36022 0.744128 0.839042 -0.039766
7.09574 5.10895 11.52774 -0.599533 -2.246260 -1.932893
7.82571 2.95971 9.96467 1.104231 0.935523 -1.502067
6.40676 0.55070 7.28993 0.268728 -0.176739 0.564516
8.74333 5.08283 6.83649 -1.603614 0.776513 -0.718495
9.38894 9.41992 2.03018 -1.091424 -0.692409 1.147598
7.54307 7.09681 5.52964 0.255955 -0.071892 1.478528
9.38740 6.97160 1.20688 0.220527 -1.502301 -1.271071
6.71679 9.61442 4.85589 0.166202 -2.985898 -2.052959
7.51979 7.72071 2.97393 -3.150934 0.423649 1.091395
6.09587 4.89621 0.47090 -0.778693 1.616208 -0.271415
7.84501 9.84681 -0.08255 -0.027065 -0.890311 -0.294724
9.55117 9.67724 9.07477 0.069501 0.241382 -0.633610
7.07590 7.50087 12.35049 0.013442 1.261384 0.353668
9.43279 7.24931 8.15490 0.320122 -1.414016 -1.954261
6.42383 9.94462 11.46286 0.035847 0.647416 1.165955
7.37408 8.32467 9.69984 -1.104981 -0.364605 0.359820
5.95131 5.79307 7.30814 2.510222 -0.255756 -0.757536
9.04498 0.61730 6.76170 -0.171192 -0.701162 -0.956103
4.97362 2.45914 4.32954 0.784027 -1.539484 2.332850
5.20992 3.09598 10.87021 -1.446380 -1.534374 2.397214
4.97336 7.26187 4.50922 -0.103675 0.952676 -3.568150
4.87323 7.40443 10.70109 0.714614 1.152674 -0.790645
10.07924 2.48335 3.98362 0.110787 0.412883 -0.599693
0.18116 2.76766 11.26138 -0.798627 -0.981129 -1.003005
9.91195 7.48723 4.04244 0.458199 1.988647 -0.604669
9.77426 7.67391 10.86864 2.098368 1.180859 0.234511
0.28939 1.32023 3.68376 -0.282693 -0.601286 0.564725
4.37897 2.63873 5.25179 0.139411 0.874555 -0.380969
10.31478 1.89940 11.27664 0.387433 0.598000 -0.367316
4.63695 3.97558 11.26636 0.392695 -0.332839 0.876638
-0.10355 6.21551 4.17317 0.237985 -2.064678 -0.040070
4.55894 7.92342 5.18398 -1.245172 1.591754 2.158210
9.97134 6.63517 10.88844 -0.243107 -1.651126 0.121296
4.49507 7.35753 11.69054 -0.981942 -0.386407 1.222051
5.06217 1.32575 4.59174 0.055754 1.460171 -1.408201
9.62055 2.39574 4.96621 -0.172221 -0.502559 0.123909
4.93693 2.16624 11.58679 0.325488 1.968851 -1.616710
9.95751 3.37972 12.02295 -1.074801 0.789783 1.021052
4.69420 6.24659 4.81467 0.548784 0.060470 -0.440876
9.27669 7.65325 4.93144 0.466080 0.271000 -0.369626
5.21170 6.38245 10.38459 -0.196117 0.793700 0.336177
9.27798 7.95434 11.78888 -0.320121 0.075706 0.305330
-----------------------------------------------------------------------------------
total drift: -0.024497 -0.009213 -0.017424
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.5998556383 eV
energy without entropy= -810.6759625172 energy(sigma->0) = -810.62522460
d Force =-0.1726087E+00[-0.132E+02, 0.129E+02] d Energy = 0.4612278E-01-0.219E+00
d Force =-0.4554373E+02[-0.404E+02,-0.507E+02] d Ewald =-0.5274374E+02 0.720E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 77090 1
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 1561 -------------------------------------------
RANDOM_SEED = 599167370 77780 1
--------------------------------------- Ionic step 1562 -------------------------------------------
RANDOM_SEED = 599167370 78470 1
--------------------------------------- Ionic step 1563 -------------------------------------------
RANDOM_SEED = 599167370 79160 1
--------------------------------------- Ionic step 1564 -------------------------------------------
RANDOM_SEED = 599167370 79850 1
--------------------------------------- Ionic step 1565 -------------------------------------------
RANDOM_SEED = 599167370 80540 1
--------------------------------------- Ionic step 1566 -------------------------------------------
RANDOM_SEED = 599167370 81230 1
--------------------------------------- Ionic step 1567 -------------------------------------------
RANDOM_SEED = 599167370 81920 1
--------------------------------------- Ionic step 1568 -------------------------------------------
RANDOM_SEED = 599167370 82610 1
--------------------------------------- Ionic step 1569 -------------------------------------------
RANDOM_SEED = 599167370 83300 1
--------------------------------------- Ionic step 1570 -------------------------------------------
RANDOM_SEED = 599167370 83990 1
--------------------------------------- Ionic step 1571 -------------------------------------------
RANDOM_SEED = 599167370 84680 1
--------------------------------------- Ionic step 1572 -------------------------------------------
RANDOM_SEED = 599167370 85370 1
--------------------------------------- Ionic step 1573 -------------------------------------------
RANDOM_SEED = 599167370 86060 1
--------------------------------------- Ionic step 1574 -------------------------------------------
RANDOM_SEED = 599167370 86750 1
--------------------------------------- Ionic step 1575 -------------------------------------------
RANDOM_SEED = 599167370 87440 1
--------------------------------------- Ionic step 1576 -------------------------------------------
RANDOM_SEED = 599167370 88130 1
--------------------------------------- Ionic step 1577 -------------------------------------------
RANDOM_SEED = 599167370 88820 1
--------------------------------------- Ionic step 1578 -------------------------------------------
--------------------------------------------
Iteration 1578( 1) number of electron 512.0000023 magnetization
--------------------------------------------
Iteration 1578( 2) number of electron 512.0000023 magnetization
--------------------------------------------
Iteration 1578( 3) number of electron 512.0000023 magnetization
--------------------------------------------
Iteration 1578( 4) number of electron 512.0000034 magnetization
--------------------------------------------
Iteration 1578( 5) number of electron 512.0000032 magnetization
--------------------------------------------
Iteration 1578( 6) number of electron 512.0000031 magnetization
--------------------------------------------
Iteration 1578( 7) number of electron 512.0000031 magnetization
--------------------------------------------
Iteration 1578( 8) number of electron 512.0000032 magnetization
--------------------------------------------
Iteration 1578( 9) number of electron 512.0000031 magnetization
--------------------------------------------
Iteration 1578( 10) number of electron 512.0000031 magnetization
--------------------------------------------
Iteration 1578( 11) number of electron 512.0000031 magnetization
--------------------------------------------
Iteration 1578( 12) number of electron 512.0000031 magnetization
--------------------------------------------
Iteration 1578( 13) number of electron 512.0000031 magnetization
--------------------------------------------
Iteration 1578( 14) number of electron 512.0000031 magnetization
--------------------------------------------
Iteration 1578( 15) number of electron 512.0000031 magnetization
--------------------------------------------
Iteration 1578( 16) number of electron 512.0000031 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 5.5582661 2.0784649 -9.3124132 -2.9797747 -11.6831122 -5.0305013
in kB 6.5726806 2.4577964 -11.0119804 -3.5236002 -13.8153452 -5.9485958
external PRESSURE = -0.6605012 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.10 kB
total pressure = 6.44 kB
Total+kin. 15.514 9.580 -5.773 -3.024 -13.269 -6.125
energy-cutoff : 400.00
volume of cell : 1354.90
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.44661 0.44768 1.04712 -1.699564 -2.007549 1.605362
2.44830 0.63570 6.09717 -0.382577 -1.510418 -0.870891
4.05858 2.89215 2.82283 -0.126029 -0.316627 0.150288
1.55044 2.93427 4.39449 -0.553215 -0.636572 -0.258733
4.92137 0.85796 7.72588 -0.800230 -1.666096 1.392223
2.33281 0.87609 12.96445 -1.479597 2.029257 -0.697968
4.17130 3.24474 9.38991 0.756572 0.467395 0.625955
1.90735 3.42627 11.19115 1.400442 -2.172282 0.743648
4.60033 5.29479 1.12084 -0.555053 1.147711 0.915563
1.96857 5.40289 6.12830 2.760257 0.112921 -2.405397
3.86481 7.79244 2.75048 0.927093 1.271065 0.630479
1.45935 7.79809 4.39518 -0.282727 0.334341 -1.388327
4.48536 5.74633 7.67455 -0.040360 -0.315694 -1.361417
2.39724 5.86295 12.96647 1.503452 -1.857161 -1.031477
3.68556 8.10425 9.40606 -0.332652 1.314943 1.176964
1.41116 8.08608 11.35401 -0.941232 -1.238920 -2.825937
9.44085 0.64372 0.83501 2.100212 -2.401350 1.531077
7.63588 0.74577 6.14102 -0.945257 0.194136 1.809011
8.89851 3.02067 2.69726 2.196964 -0.658259 -1.358864
6.61411 3.12381 4.64471 0.941812 0.173798 -1.544240
10.24158 1.01004 7.79314 0.156866 0.360240 -0.429136
7.41459 0.98321 12.81316 -0.641244 -0.179360 -0.423729
9.39278 3.40953 9.59916 0.139148 -0.245644 -1.252475
6.85341 3.47803 11.20433 0.724098 -0.163362 -0.787276
9.69957 5.39002 0.86284 -0.690334 -1.169611 1.241864
7.18834 5.66900 6.26055 1.438329 0.503038 -0.613448
9.00170 7.82304 2.56963 2.208050 1.188601 -0.375020
6.64852 7.95401 4.43821 0.340910 1.260227 -1.671899
9.72927 5.74004 7.79978 -1.008583 -0.004381 -0.507067
7.40016 5.95007 12.79712 1.106071 -0.212190 -1.447001
9.15734 8.24805 9.37614 -0.947199 -1.368734 -0.698620
6.54558 8.23422 10.93167 0.506447 -0.289419 0.937912
4.45342 4.46365 2.55536 0.137443 0.104668 -2.071383
2.35952 2.10104 5.54719 -0.530749 2.055227 -0.611299
4.15426 1.91908 1.51278 0.417026 2.363857 -0.042390
1.45958 4.47681 4.84730 0.008978 0.940962 1.484909
2.45754 2.80787 3.07995 0.129563 0.393155 -0.684896
0.64737 0.45700 0.26842 0.370857 0.080765 -0.121852
3.98278 5.67722 13.39415 -1.984428 -1.269375 -0.017266
4.28281 4.77123 8.91134 -0.081679 0.881927 0.575182
2.62808 2.38377 12.37274 -0.422844 0.878220 -0.620385
4.56819 2.37824 8.08985 0.270310 0.212722 -0.062916
2.19214 4.97349 11.54513 0.218211 0.781577 1.527752
2.63572 3.00733 9.77592 -1.527359 -0.074551 0.393981
1.52740 0.58368 7.37117 -1.958170 -0.198866 1.816310
3.64430 5.07532 6.33678 -0.932419 0.863146 1.811306
4.01191 9.37647 2.43006 1.213415 0.634110 -0.973099
2.09140 6.91523 5.55385 0.753287 -0.412749 0.947558
4.28321 6.82170 1.58115 0.731240 -0.677186 -1.483427
1.40370 9.31347 4.95728 0.542493 0.814798 0.008116
2.29027 7.73037 2.96760 -1.853581 -0.883143 1.313063
1.01986 4.94576 0.57673 -0.336455 -0.574957 -0.152501
2.75538 9.48806 0.14962 1.416460 0.144352 0.946928
4.01401 9.68654 9.01757 0.379836 0.209660 -0.808384
2.29856 7.35871 12.48710 -0.308869 1.007257 0.459893
3.97892 7.26605 8.05231 0.450110 -1.299971 -0.787464
1.58382 9.64538 11.66999 -0.699035 0.216048 -0.542231
2.09467 7.89139 9.82352 0.602403 0.099438 0.483091
1.02414 5.45571 7.38801 -0.541528 -1.130215 0.718846
3.96764 0.39565 6.49102 1.327223 -0.714236 -0.019080
9.28821 4.55698 2.21954 0.574933 -0.728908 0.304628
7.52778 2.28731 5.71093 0.071678 0.965338 -0.591240
9.05030 2.14006 1.21553 -0.722921 0.962106 1.679882
6.67177 4.67753 5.11056 -0.310678 -0.138412 -0.868894
7.35637 3.00412 3.09719 -1.186144 0.003431 1.803193
5.72031 0.30192 0.17617 2.853494 -0.189327 -1.106836
8.92748 5.50463 13.33133 -0.959135 0.550125 -1.177282
9.56275 5.00859 9.22483 0.333709 -0.575036 0.081021
7.51928 2.61695 12.46427 -0.021611 -1.132690 -0.113346
10.08935 2.57797 8.27777 -1.183549 -0.168610 0.570868
7.06748 5.08773 11.42155 0.176543 -0.379324 1.153871
7.78707 3.15678 9.84850 0.038683 -0.448817 0.148705
6.47214 0.71361 7.37445 1.386906 -0.916485 -1.051277
8.57230 4.98598 6.82131 1.197428 1.542734 0.314534
9.22428 9.34984 2.07725 0.006190 1.837714 -0.780074
7.42305 7.21409 5.65214 -0.108075 -1.756251 0.708541
9.52497 6.89531 1.30570 -0.675195 1.625609 0.253562
6.89422 9.57821 4.80507 -0.939266 -1.121287 -0.288833
7.47561 7.85073 2.99073 -2.429833 -1.267112 0.927096
5.99866 5.14732 0.38039 0.838458 -0.726912 1.347751
8.34976 10.05989 13.37132 -1.731301 1.621663 -0.291984
9.57960 9.79603 9.00491 -0.351082 -1.396961 1.858994
7.21603 7.45728 12.25923 0.206460 0.195814 0.095780
9.47001 7.32655 7.98133 -0.349648 0.882789 1.062621
6.66127 9.77021 11.48617 -0.143593 0.937743 -0.854595
7.49915 7.97938 9.61285 0.250661 0.952168 0.051008
6.11295 5.72877 7.41319 -1.752259 0.424447 0.853283
8.63902 10.15242 6.69107 0.513059 0.868923 0.061463
4.97264 2.43770 4.35503 1.189165 0.334421 -1.799653
5.09533 3.04885 10.98769 -0.793998 0.564235 0.389449
4.91919 7.38137 4.16828 -0.791603 0.704311 2.879711
4.77221 7.71804 10.88168 0.006470 1.490476 0.555055
10.20224 2.30677 3.93353 0.482860 -0.272053 -2.374892
0.18903 2.95723 11.19583 -1.466201 -0.741211 2.601400
-0.19584 7.20624 4.17217 -1.237380 -3.123721 -2.573077
9.92358 7.48129 10.89927 2.103814 0.302854 -0.194986
0.37957 1.09354 3.64543 -0.662173 1.074493 0.115921
4.27722 2.63154 5.09875 -1.144053 0.373209 1.843022
0.33421 1.86721 11.52566 -0.760310 1.087008 -0.558099
4.39443 3.53133 11.79195 1.551221 -0.644546 -1.170729
9.91559 6.24486 3.84695 0.777901 2.121692 0.844814
4.34273 7.70899 5.13890 0.858884 -0.194499 -1.359738
10.01666 6.33736 10.71105 0.031531 1.906107 0.305018
4.40579 8.08523 11.91047 0.169546 0.454166 -1.497745
5.17614 1.39213 4.31234 -0.084891 -1.339901 0.028074
9.96278 1.99888 4.91038 -1.349008 -0.237385 1.441898
5.00197 1.98006 11.15069 -0.017458 -0.657012 0.322340
9.90961 3.72999 11.98419 0.888710 -1.036814 -1.638647
4.84229 6.29778 4.28216 0.344252 -0.411352 -0.083953
9.47600 7.65504 4.89007 -0.893244 0.371128 1.569297
4.73358 6.70883 11.18025 0.128491 -2.032335 -0.302325
9.33308 7.66001 11.78703 -0.499465 0.111744 0.186908
-----------------------------------------------------------------------------------
total drift: -0.010418 0.020169 -0.018717
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.3496845935 eV
energy without entropy= -811.3909458510 energy(sigma->0) = -811.36343835
d Force = 0.8399515E+00[-0.154E+02, 0.171E+02] d Energy = 0.7498290E+00 0.901E-01
d Force =-0.2758444E+02[ 0.760E+01,-0.628E+02] d Ewald =-0.2336727E+02-0.422E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 89510 1
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 1579 -------------------------------------------
RANDOM_SEED = 599167370 90200 1
--------------------------------------- Ionic step 1580 -------------------------------------------
RANDOM_SEED = 599167370 90890 1
--------------------------------------- Ionic step 1581 -------------------------------------------
RANDOM_SEED = 599167370 91580 1
--------------------------------------- Ionic step 1582 -------------------------------------------
RANDOM_SEED = 599167370 92270 1
--------------------------------------- Ionic step 1583 -------------------------------------------
RANDOM_SEED = 599167370 92960 1
--------------------------------------- Ionic step 1584 -------------------------------------------
RANDOM_SEED = 599167370 93650 1
--------------------------------------- Ionic step 1585 -------------------------------------------
RANDOM_SEED = 599167370 94340 1
--------------------------------------- Ionic step 1586 -------------------------------------------
RANDOM_SEED = 599167370 95030 1
--------------------------------------- Ionic step 1587 -------------------------------------------
RANDOM_SEED = 599167370 95720 1
--------------------------------------- Ionic step 1588 -------------------------------------------
--------------------------------------------
Iteration 1588( 1) number of electron 512.0000031 magnetization
--------------------------------------------
Iteration 1588( 2) number of electron 512.0000031 magnetization
--------------------------------------------
Iteration 1588( 3) number of electron 512.0000031 magnetization
--------------------------------------------
Iteration 1588( 4) number of electron 511.9999942 magnetization
--------------------------------------------
Iteration 1588( 5) number of electron 511.9999943 magnetization
--------------------------------------------
Iteration 1588( 6) number of electron 511.9999941 magnetization
--------------------------------------------
Iteration 1588( 7) number of electron 511.9999942 magnetization
--------------------------------------------
Iteration 1588( 8) number of electron 511.9999941 magnetization
--------------------------------------------
Iteration 1588( 9) number of electron 511.9999942 magnetization
--------------------------------------------
Iteration 1588( 10) number of electron 511.9999941 magnetization
--------------------------------------------
Iteration 1588( 11) number of electron 511.9999941 magnetization
--------------------------------------------
Iteration 1588( 12) number of electron 511.9999941 magnetization
--------------------------------------------
Iteration 1588( 13) number of electron 511.9999941 magnetization
--------------------------------------------
Iteration 1588( 14) number of electron 511.9999941 magnetization
--------------------------------------------
Iteration 1588( 15) number of electron 511.9999941 magnetization
--------------------------------------------
Iteration 1588( 16) number of electron 511.9999941 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 6.4122231 22.1414477 19.0670146 -8.5734231 -7.1657604 2.3991556
in kB 7.5817240 26.1797419 22.5445747 -10.1370971 -8.4726961 2.8367285
external PRESSURE = 18.7686802 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.77 kB
total pressure = 26.53 kB
Total+kin. 14.620 35.210 29.772 -9.173 -9.227 2.688
energy-cutoff : 400.00
volume of cell : 1355.04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.44352 0.47463 1.03875 -0.480463 -0.558028 -1.194529
2.43306 0.57011 6.01808 0.603362 -0.094099 1.649509
4.05973 2.89432 2.78470 -2.236622 -1.092587 0.871576
1.53450 2.89916 4.34279 -1.535632 -0.212419 0.003082
5.01259 0.77593 7.72018 -1.792207 1.543949 -1.478348
2.29466 0.94783 12.91104 -1.434739 0.114750 -1.453369
4.14354 3.22217 9.38059 -0.400442 0.823965 -0.626128
2.01332 3.35243 11.21966 -2.779666 0.580347 -2.120251
4.54401 5.38555 1.10614 1.417563 -2.363332 -1.619238
2.03191 5.41070 6.11013 -1.625617 0.519017 0.007759
3.90229 7.85295 2.73289 -0.750636 -0.627496 2.233385
1.40858 7.73942 4.37052 -1.104967 0.172587 0.304360
4.43095 5.78279 7.68253 3.107211 -0.267782 2.875840
2.34775 5.73728 12.93724 -2.137767 3.907739 -2.899118
3.71996 8.13860 9.34676 0.479156 1.371995 1.239971
1.45262 8.13022 11.25322 1.035164 -0.449132 0.047534
9.42867 0.57693 0.84848 1.508499 -0.427098 0.799712
7.59698 0.73206 6.16688 -0.513100 -0.108769 -1.158998
8.88209 3.03676 2.63260 1.715703 0.171632 0.770692
6.62171 3.12384 4.56685 -0.397368 0.171497 0.131657
10.20982 1.01344 7.84778 0.054589 0.791482 -0.362658
7.44068 0.92484 12.78244 -3.604959 1.239216 -0.234515
9.43255 3.41374 9.62047 0.345781 1.278468 0.540544
6.88563 3.38427 11.12109 -0.593081 0.211112 1.723246
9.68222 5.39368 0.85303 0.057730 0.051527 0.221458
7.16899 5.69791 6.23783 -0.741161 -0.321504 1.182675
9.02205 7.79327 2.54610 -0.272102 2.679756 1.991622
6.65626 8.00951 4.30565 0.461729 -1.623039 1.356769
9.63636 5.72581 7.72394 2.562096 -0.032577 1.690181
7.41965 5.91896 12.74527 -0.920817 1.709425 -0.961244
9.25037 8.17537 9.35346 -0.562190 0.462357 0.090214
6.63697 8.23096 10.89169 -0.245116 -0.445294 1.633055
4.41762 4.39452 2.44624 0.712780 3.063235 -1.910640
2.36640 2.05529 5.46175 -0.046084 0.887102 -0.599176
4.17865 1.98040 1.45667 0.742701 1.014750 -0.271817
1.46135 4.40715 4.98122 0.522242 -0.100174 -0.696713
2.38667 2.80990 2.93755 0.018697 0.398104 0.843559
0.65421 0.41824 0.29820 -0.612858 0.259608 0.185562
3.77277 5.52497 13.43643 5.124486 -0.531619 2.920288
4.38225 4.82593 9.03073 -0.803126 -0.216828 -0.555808
2.65719 2.41534 12.29003 1.217695 -1.081388 2.160429
4.59012 2.31165 8.08133 0.211423 0.980369 0.475955
2.08689 4.94282 11.55778 0.612775 -0.363579 -0.004621
2.49214 2.98060 9.68749 1.675776 0.438200 0.127610
1.37934 0.56488 7.23552 -1.002297 0.263846 1.973718
3.59287 5.23510 6.48809 -0.846270 -1.882728 -1.099360
3.95505 9.40167 2.37548 0.818225 0.488157 0.448938
2.12804 6.93577 5.58080 0.049185 -0.163048 -0.368715
4.39840 6.89935 1.53299 -0.275769 0.646486 -0.326192
1.31779 9.22162 5.02077 0.568922 0.330228 -1.314756
2.25587 7.69607 2.99419 0.910320 -0.697044 -0.310307
0.97724 4.98834 0.55879 -1.581195 -0.801624 0.658138
2.78748 9.62610 0.03318 1.976050 -0.330745 1.658229
4.13048 9.69339 8.92103 -1.082582 -2.081651 2.741254
2.25805 7.37740 12.44746 0.283230 -1.788046 0.907325
4.08822 7.30700 8.05185 -0.452610 -0.769299 -1.390672
1.61016 9.68896 11.59937 -0.503426 1.115523 0.058426
2.15000 7.91329 9.77019 0.863840 0.318254 -0.341367
0.90725 5.36022 7.27850 0.269807 -0.501781 0.253617
4.01452 0.35776 6.48001 -0.647733 -0.483008 -0.722984
9.54504 4.47952 2.20087 -1.082018 0.452162 -0.593943
7.45409 2.22877 5.61113 0.134283 0.093366 0.077326
9.06545 2.10047 1.34450 -0.701006 -1.489515 -2.113747
6.89396 4.62572 5.13104 -2.110287 -1.583007 -2.318256
7.31532 3.08277 3.10259 0.928931 -0.000463 -1.018118
5.80575 0.26585 0.26676 1.553028 -0.538638 -0.628442
8.94281 5.63680 13.16744 1.899095 -0.243179 1.563846
9.56737 5.01988 9.22956 -0.088363 0.063551 -1.016393
7.41121 2.53899 12.49142 0.465287 0.342356 -1.200347
9.93329 2.62576 8.28653 0.490547 -2.092826 -0.330894
7.00075 5.02206 11.47857 -0.123800 -1.687484 -0.365833
7.80179 3.13694 9.84393 1.298913 -0.586271 -0.874192
6.55430 0.61363 7.39151 0.186804 -0.740833 -0.344781
8.55953 5.07078 6.75652 0.472921 0.372787 0.465194
9.14459 9.43212 2.17422 0.384914 -0.774629 -0.351064
7.30154 7.11340 5.58027 0.368943 1.920247 -1.402098
9.61195 6.95270 1.34905 -0.334790 -1.083362 -1.653311
6.99207 9.48526 4.79862 -0.367013 2.028862 1.243656
7.41845 7.82326 2.89059 -0.681763 -1.278445 -0.441429
6.10326 5.19513 0.44843 -2.477005 -0.368466 1.833285
8.28455 10.04659 13.32764 2.913935 0.891599 2.406234
9.61484 9.79039 9.12499 -0.101474 -0.419782 -0.198213
7.29718 7.47653 12.23629 -0.143017 -0.909986 -0.292704
9.56930 7.33574 7.97052 -0.674176 0.500091 0.283894
6.81012 9.74130 11.46614 -1.011930 0.773004 -1.852958
7.60994 8.00739 9.62146 0.308311 0.136780 -0.601254
6.04223 5.79829 7.39537 -0.056381 -0.364877 -0.467080
9.01768 0.59982 6.80209 2.122295 -0.427290 0.688438
4.89912 2.43244 4.36165 3.109137 -0.207707 -4.405689
5.10501 2.95187 10.92367 -0.905569 0.041696 2.249779
4.93824 7.42201 4.28083 0.223613 5.714200 -3.877211
4.82609 7.80078 10.77558 -0.282029 0.846018 0.061426
10.10221 2.31199 3.86953 2.186416 1.110116 -2.538786
0.23402 2.97262 11.32330 -3.111948 -0.674998 0.420247
9.92285 7.36161 4.09402 1.392001 0.479343 -1.299111
10.15072 7.57771 10.85096 -1.718967 -2.229229 -1.115259
0.32411 1.25134 3.45298 -0.701493 0.210238 0.270581
4.43425 2.68604 5.18980 -2.816947 1.437868 3.931240
10.36301 2.03772 11.21949 0.189114 1.215771 0.596425
4.77118 3.65299 11.83916 0.136391 -1.053598 -1.921363
-0.15061 6.09836 4.37699 -0.487744 -0.993415 -0.180734
4.36846 7.65322 5.08283 -1.648409 1.044655 2.982333
0.13471 6.27412 10.67568 -0.025978 1.471530 0.386614
4.28141 8.45607 11.50993 0.734265 -0.272221 0.044812
4.87704 1.35503 4.31403 0.507771 -0.763152 0.188120
9.39501 1.89173 4.48871 -0.736943 -1.046694 2.579249
4.73238 1.94281 11.31303 1.090953 0.852250 -0.450051
9.94214 3.74615 12.11302 1.243425 -1.556286 -2.126500
4.96130 6.46391 4.18873 0.387652 -6.581252 -0.350083
9.54603 7.75637 5.00813 -0.797747 0.415860 0.832928
4.60737 6.79845 11.11252 0.184506 -0.691874 0.204753
9.38692 7.38017 11.61443 0.343305 0.672095 0.216868
-----------------------------------------------------------------------------------
total drift: 0.014095 0.015935 -0.046231
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.0708393098 eV
energy without entropy= -810.1462960182 energy(sigma->0) = -810.09599155
d Force =-0.1372732E+01[-0.140E+02, 0.113E+02] d Energy =-0.1278845E+01-0.939E-01
d Force =-0.9213463E+02[-0.965E+02,-0.877E+02] d Ewald =-0.9448339E+02 0.235E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 96410 1
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 1589 -------------------------------------------
RANDOM_SEED = 599167370 97100 1
--------------------------------------- Ionic step 1590 -------------------------------------------
RANDOM_SEED = 599167370 97790 1
--------------------------------------- Ionic step 1591 -------------------------------------------
RANDOM_SEED = 599167370 98480 1
--------------------------------------- Ionic step 1592 -------------------------------------------
RANDOM_SEED = 599167370 99170 1
--------------------------------------- Ionic step 1593 -------------------------------------------
RANDOM_SEED = 599167370 99860 1
--------------------------------------- Ionic step 1594 -------------------------------------------
RANDOM_SEED = 599167370 100550 1
--------------------------------------- Ionic step 1595 -------------------------------------------
RANDOM_SEED = 599167370 101240 1
--------------------------------------- Ionic step 1596 -------------------------------------------
RANDOM_SEED = 599167370 101930 1
--------------------------------------- Ionic step 1597 -------------------------------------------
RANDOM_SEED = 599167370 102620 1
--------------------------------------- Ionic step 1598 -------------------------------------------
--------------------------------------------
Iteration 1598( 1) number of electron 511.9999941 magnetization
--------------------------------------------
Iteration 1598( 2) number of electron 511.9999941 magnetization
--------------------------------------------
Iteration 1598( 3) number of electron 511.9999941 magnetization
--------------------------------------------
Iteration 1598( 4) number of electron 512.0000148 magnetization
--------------------------------------------
Iteration 1598( 5) number of electron 512.0000148 magnetization
--------------------------------------------
Iteration 1598( 6) number of electron 512.0000148 magnetization
--------------------------------------------
Iteration 1598( 7) number of electron 512.0000149 magnetization
--------------------------------------------
Iteration 1598( 8) number of electron 512.0000148 magnetization
--------------------------------------------
Iteration 1598( 9) number of electron 512.0000149 magnetization
--------------------------------------------
Iteration 1598( 10) number of electron 512.0000148 magnetization
--------------------------------------------
Iteration 1598( 11) number of electron 512.0000148 magnetization
--------------------------------------------
Iteration 1598( 12) number of electron 512.0000148 magnetization
--------------------------------------------
Iteration 1598( 13) number of electron 512.0000148 magnetization
--------------------------------------------
Iteration 1598( 14) number of electron 512.0000148 magnetization
--------------------------------------------
Iteration 1598( 15) number of electron 512.0000148 magnetization
--------------------------------------------
Iteration 1598( 16) number of electron 512.0000148 magnetization
--------------------------------------------
Iteration 1598( 17) number of electron 512.0000148 magnetization
--------------------------------------------
Iteration 1598( 18) number of electron 512.0000148 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -12.6646533 -5.5301054 -1.2594658 4.8408903 -20.3810398 -3.4424949
in kB -14.9274012 -6.5181494 -1.4844901 5.7057947 -24.0224466 -4.0575530
external PRESSURE = -7.6433469 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.15 kB
total pressure = -0.49 kB
Total+kin. -8.412 1.296 5.641 6.999 -23.507 -4.283
energy-cutoff : 400.00
volume of cell : 1359.31
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.43655 0.51085 1.00345 0.371201 -0.828227 0.526796
2.37432 0.49496 6.06778 1.021977 1.815497 -0.672659
3.92565 2.89423 2.78091 1.685755 0.258255 -1.576871
1.43199 2.88625 4.32689 0.990019 -0.913841 1.064971
4.92229 0.76778 7.69201 1.367219 -0.522195 2.173277
2.25322 1.03147 12.92270 2.635199 -2.394936 -1.853416
4.17000 3.26806 9.34328 0.841366 -1.585537 0.676147
1.86599 3.26991 11.17784 0.764134 0.461045 1.243851
4.63966 5.37183 1.11391 0.708357 0.414058 -0.227670
2.01737 5.37348 6.11962 -0.634654 0.330449 -0.430579
3.87517 7.83550 2.75388 0.043969 1.941653 -1.120133
1.36959 7.67428 4.34619 0.297998 1.082752 0.388540
4.53800 5.75240 7.80406 -1.618064 1.282684 -3.753877
2.37061 5.85027 12.96849 1.043404 -2.191178 -1.221698
3.84771 8.09062 9.39666 -1.280031 0.720065 -1.964392
1.50943 8.12071 11.14289 0.571895 1.030206 1.423754
9.51685 0.53016 0.92540 1.023846 1.164552 -1.994653
7.53342 0.75170 6.15938 3.495864 0.442302 -1.880224
8.86229 3.11511 2.62127 1.060044 -4.104229 0.669256
6.58604 3.17203 4.49830 0.404748 -0.939263 -0.478043
10.20339 1.02079 7.86969 1.301123 0.659823 -1.483624
7.39877 0.95118 12.82034 1.440897 -1.992361 -1.551918
9.44768 3.42914 9.60256 -0.568697 -0.015647 -1.716814
6.93516 3.33929 11.16051 -1.556702 0.322535 -0.272537
9.63703 5.41018 0.86467 2.020652 2.535126 0.745383
7.10869 5.64959 6.20700 4.754131 0.800928 -1.592368
9.04482 7.92435 2.59005 -1.019578 -2.279111 0.316562
6.71935 7.95306 4.19206 -1.633521 -0.164337 1.413355
9.73619 5.77332 7.73411 0.082006 0.936561 -0.155566
7.41917 5.93237 12.68637 -0.069690 0.726965 1.480049
9.36362 8.22866 9.27305 -0.844707 -2.242753 0.166612
6.68954 8.25164 10.83464 1.126610 1.795364 0.736810
4.46899 4.37056 2.33990 0.029651 0.689016 1.094355
2.43568 2.01002 5.34301 -1.315231 -1.174829 1.091322
4.21166 2.08640 1.35271 0.023676 -0.792082 0.266591
1.52498 4.41587 4.87209 -0.209926 0.676483 0.808462
2.35712 2.88539 3.03908 -0.047696 0.066181 -2.171577
0.62424 0.38709 0.24353 -0.580057 0.437983 1.546244
3.54023 4.92051 0.04147 -2.143222 0.393479 -1.771948
4.41578 4.87563 9.07854 -0.494150 -1.342167 1.504443
2.78199 2.43488 12.32669 -1.825488 0.720973 -0.243617
4.66576 2.32883 8.03201 -0.635378 1.418957 0.685795
2.14181 4.85606 11.58952 -0.091528 0.380367 0.875229
2.56770 2.99918 9.73850 0.616541 0.185250 -1.098272
1.43263 0.57498 7.36579 -0.919743 0.144859 0.830911
3.55579 5.10482 6.55985 1.040004 -0.260484 1.568687
4.08219 9.44697 2.39434 -0.184032 -0.308776 -0.187396
2.15726 6.90321 5.53243 -0.223969 -1.033702 0.318212
4.38434 6.93712 1.49479 -0.036747 -0.412931 -0.179681
1.37651 9.21361 4.91969 -0.001586 0.278060 -0.003678
2.27227 7.70345 2.96980 -1.314372 -0.912368 0.402073
0.87614 4.92245 0.47897 -0.851852 -0.110002 0.689092
2.81509 9.59051 0.01921 0.045584 0.664582 0.897111
4.15174 9.67998 9.06743 0.089686 0.036806 -0.573289
2.24811 7.35945 12.46307 0.151989 0.960573 -0.831859
4.08801 7.32362 7.91890 0.229837 -0.430475 1.625053
1.60934 9.76413 11.56976 -0.621799 -1.447687 -0.489513
2.20832 7.84610 9.67029 1.585888 0.527735 0.756244
0.88083 5.25241 7.29653 2.450207 -0.455792 -0.708315
3.52973 9.98576 6.48736 -1.798280 -0.357197 -1.350928
9.46875 4.52934 2.22366 -0.287939 1.076415 -0.865177
7.41575 2.27479 5.56592 -0.151663 -1.107610 0.676727
9.06405 1.97243 1.35520 -0.810490 3.224333 1.025082
6.91990 4.62470 5.03388 -1.348029 0.409034 -0.883407
7.29133 3.06828 3.03384 0.925121 0.229176 -0.927241
5.88107 0.17482 0.30545 -0.675690 -0.214817 0.523140
8.96642 5.77538 13.20129 -0.570252 -1.098170 -0.418204
9.47973 5.03858 9.14884 0.468848 -1.202867 1.188808
7.39948 2.51793 12.51188 0.612932 1.332267 -0.903361
9.96752 2.59022 8.25082 0.112427 0.134540 1.234523
6.97444 4.94049 11.52213 0.579723 -0.342210 -0.288505
7.86358 3.07449 9.82067 -0.569097 -0.058077 0.675214
6.57411 0.53984 7.38588 -2.791247 -0.407095 0.922468
8.67893 5.22408 6.68151 -2.491161 0.309389 -0.500846
9.14900 9.45665 2.21540 0.842069 -0.085083 1.559060
7.21024 7.11699 5.53646 0.513347 0.422607 -0.800475
9.61259 7.03085 1.36921 0.037621 -1.756624 -1.121913
7.03450 9.49413 4.80120 -0.601130 -0.228529 -0.218514
7.36047 7.63680 2.70323 1.293958 0.490230 1.212570
6.15169 5.20499 0.49212 -0.026824 0.265911 -0.564992
8.45432 10.18762 13.32199 -2.842465 -0.116095 -0.927501
9.67918 9.78181 9.10112 0.115387 0.819270 0.620919
7.45772 7.41683 12.05480 -1.096549 0.571738 -0.053651
9.71157 7.41364 7.87375 -0.481011 0.036646 0.694785
6.73069 9.89058 11.31966 0.024743 -0.776542 0.701430
7.74076 8.03536 9.56868 -1.132030 0.361878 0.068189
6.06309 5.79438 7.31443 -1.501152 -0.693489 2.252481
9.12330 0.67211 6.74341 -1.826845 -0.579782 -0.906057
4.92875 2.54560 4.26363 0.434636 -1.872950 -0.407282
5.13082 2.96808 10.91148 -0.677645 3.555396 -1.378484
4.88992 7.45421 4.14551 1.057961 2.099864 2.470208
4.90446 7.69856 10.79012 1.333998 -0.630914 1.823457
10.08491 2.32939 3.90482 -0.348478 0.069876 -1.473248
10.34337 2.96756 11.11669 1.342061 2.360833 1.709821
9.90773 7.31183 4.11757 1.896323 0.400168 -4.362818
10.21487 7.47214 10.74288 -1.463564 0.993234 0.510654
10.11071 1.22986 3.64909 0.302637 1.028075 0.288803
4.28261 2.84917 5.03646 -0.841740 0.520419 1.476220
10.26099 1.93895 11.49600 -0.317814 0.117313 -0.360274
4.32302 3.53622 11.52824 2.237840 -0.566682 -0.088768
9.92475 6.27889 3.79020 -0.392104 -0.784884 0.868744
4.58458 7.89013 5.16219 -0.126982 -0.045229 -1.260433
0.01614 6.16319 10.88512 -0.041632 1.023131 -0.043394
4.44115 8.10917 11.73991 0.401218 0.245701 -0.804028
5.08438 1.44038 4.46530 -0.402257 0.769319 -0.416549
9.88615 2.37404 4.94579 -1.425382 0.021914 1.425573
5.09775 1.99687 11.19381 -0.741121 -3.507961 0.841614
10.13223 3.73134 12.00573 -0.226227 -1.484075 -1.468704
4.70959 6.43700 4.34883 0.350100 -1.936946 0.157845
9.37599 7.66682 4.90107 -1.487668 0.405974 3.159171
5.11585 6.67341 11.16155 -0.738884 -0.276667 -0.826464
9.46624 7.80423 11.52387 0.831513 -0.577731 -0.245738
-----------------------------------------------------------------------------------
total drift: 0.074163 0.033642 -0.000447
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.6509061819 eV
energy without entropy= -810.7302655360 energy(sigma->0) = -810.67735930
d Force = 0.1913273E+00[-0.149E+02, 0.153E+02] d Energy = 0.5800669E+00-0.389E+00
d Force = 0.1520197E+03[ 0.183E+03, 0.121E+03] d Ewald = 0.1377764E+03 0.142E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 103310 1
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 1599 -------------------------------------------
RANDOM_SEED = 599167370 104000 1
--------------------------------------- Ionic step 1600 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: -11.08095 -19.03816 -7.00542 0.51993 -13.57931 -4.80636
in kB -13.05396 -22.42798 -8.25276 0.61251 -15.99717 -5.66215
external pressure = -14.58 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 6.23 kB
total pressure = -8.35 kB
Total+kin. -7.405 -15.711 -1.919 1.136 -16.024 -5.383
volume of cell : 1360.02
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
4.44561 0.52123 1.00945 0.549023 -1.723151 0.309917
2.34606 0.48564 6.07218 2.332574 1.981663 -0.700319
3.90895 2.88512 2.76786 2.388950 0.655486 -1.219714
1.43119 2.87321 4.31324 1.092985 -0.069415 1.829450
4.91121 0.76236 7.69388 0.629778 -0.488981 1.796830
2.27277 1.03186 12.91318 2.174591 -1.748274 -2.048374
4.19539 3.26033 9.34985 -0.344795 -1.261883 0.462880
1.85597 3.25804 11.17870 0.357625 1.397854 1.705691
4.67109 5.36386 1.10897 -0.762389 -0.177551 -0.096493
2.00897 5.36240 6.12307 -0.436156 0.544204 -1.209288
3.86890 7.82817 2.73453 0.355956 2.109443 -0.038801
1.34877 7.69408 4.33060 1.414935 0.959944 1.451394
4.55624 5.77529 7.78404 -3.056381 -0.016056 -1.979019
2.36651 5.82656 12.95443 1.301555 -0.087664 -1.578388
3.87484 8.08994 9.39489 -1.998640 0.914608 -1.467052
1.53104 8.12760 11.13932 1.527092 0.768975 1.727318
9.54830 0.54393 0.92431 -0.141920 -0.443490 -2.601304
7.53753 0.74315 6.15705 2.915682 0.710994 -2.213472
8.83727 3.12151 2.62486 3.368237 -3.846909 0.127071
6.57071 3.15100 4.46744 1.012230 0.270724 0.080434
10.21368 1.00969 7.85772 0.926627 0.600802 -1.841421
7.41976 0.94308 12.80938 0.825151 -0.726349 -1.475831
9.45286 3.43069 9.60794 -0.798269 0.724470 -2.902258
6.93142 3.33695 11.15112 -0.521360 1.190521 -0.162104
9.63988 5.42075 0.87689 1.589609 2.569512 -0.590886
7.11709 5.65563 6.15805 3.786609 0.730976 1.064039
9.02714 7.89978 2.59625 -0.960419 -1.339786 0.355640
6.72859 7.94174 4.18651 -2.254367 0.080245 1.489225
9.76397 5.77872 7.72190 -0.600856 1.098912 0.618224
7.41280 5.92632 12.68668 0.198798 2.998831 0.568012
9.37719 8.26256 9.25819 -0.738959 -4.848583 0.573113
6.69372 8.26620 10.79794 0.782745 1.758631 0.823333
4.46720 4.36324 2.35686 0.294326 0.996153 0.306829
2.42016 1.98460 5.32744 -1.145641 -0.949266 1.240599
4.22429 2.09295 1.33556 -0.035757 -0.574981 0.435947
1.55999 4.43032 4.82675 -0.402272 0.438272 1.256636
2.36614 2.91120 3.04923 -0.471890 -0.271794 -2.704395
0.64784 0.37917 0.23553 -1.330240 0.545676 1.835942
3.53981 4.93520 0.02737 -1.411715 0.334139 -1.144685
4.44032 4.85778 9.09288 -0.447711 -0.030601 0.027529
2.76811 2.47062 12.33013 -1.580680 -0.059226 0.351759
4.64204 2.33727 8.01906 -0.507083 0.942752 0.698112
2.14398 4.86735 11.60124 -0.306580 -0.413558 0.193857
2.55007 2.99523 9.77794 2.081345 0.032432 -2.373291
1.44150 0.57662 7.38166 -1.095347 0.026619 1.005766
3.53898 5.10539 6.56419 1.641196 -0.237681 1.873388
4.09668 9.46006 2.41806 -0.422213 -0.179732 -0.948283
2.17940 6.88901 5.52329 -1.055548 -0.164301 -0.475050
4.39090 6.89941 1.53143 0.011930 -0.102069 -0.526323
1.37226 9.24651 4.90279 -0.312494 -0.663389 -0.503389
2.26637 7.71047 2.96044 -1.360849 -0.795475 0.390074
0.88011 4.90665 0.46812 -1.618107 0.174976 1.124851
2.80132 9.59237 0.01628 1.240513 0.774440 1.596593
4.15419 9.68395 9.07209 0.110034 0.165436 -0.511773
2.28754 7.39940 12.44402 0.361943 -0.741085 0.055220
4.07859 7.33835 7.93434 0.557106 -0.931936 0.914297
1.62316 9.76587 11.58257 -0.735463 -1.352257 -0.940122
2.21926 7.82536 9.66474 1.682354 0.809565 0.648872
0.89175 5.24224 7.30703 2.751809 -0.747232 -0.898828
3.53275 9.93892 6.48372 -2.188996 0.074163 -1.146324
9.46194 4.54354 2.22289 -0.424269 0.575760 -0.525021
7.41495 2.29602 5.55601 -0.140346 -1.850476 0.996531
9.05459 1.98035 1.34433 -0.628553 2.865599 0.978084
6.88895 4.63977 5.01669 -1.473867 -1.005394 -1.821507
7.32371 3.05533 3.02817 -0.819466 0.298915 -0.533591
5.90080 0.15762 0.31554 -0.898867 0.072875 0.476157
8.92905 5.78545 13.20107 1.142043 -0.923178 0.658693
9.47981 5.07336 9.15116 0.443487 -2.072415 1.273157
7.42516 2.55156 12.49875 0.512483 0.039947 -0.276363
9.99904 2.56142 8.24705 -0.356805 0.953689 1.666382
6.98783 4.98629 11.52738 -0.104392 -2.858892 -1.810814
7.86338 3.05232 9.81058 -0.262481 0.187714 0.686933
6.53442 0.53001 7.37205 -1.586327 -0.280509 0.322899
8.68684 5.27155 6.68915 -3.085407 -0.220718 -1.281011
9.17877 9.44310 2.22693 0.548151 0.304612 0.784672
7.21043 7.11811 5.53433 0.630325 0.949446 -0.994012
9.60651 7.05339 1.36847 0.281947 -2.402100 -1.650803
7.03548 9.49290 4.76213 -0.509175 0.161908 0.313999
7.35201 7.59397 2.70799 1.454331 0.536785 1.000082
6.15545 5.25996 0.46850 -0.261084 -0.039681 0.142544
8.42938 10.14351 13.27380 -0.263999 0.932344 1.194307
9.66680 9.78316 9.09277 0.419186 2.088285 0.360243
7.46382 7.41352 11.94235 -0.610012 -0.894480 1.769005
9.70831 7.40818 7.83277 -0.412207 1.068243 1.508444
6.74718 9.91080 11.32221 -0.397707 -1.247624 -0.056240
7.75723 8.04637 9.55971 -0.717731 0.575779 -0.601239
6.04850 5.77895 7.31356 0.911294 -0.679067 0.471162
9.13708 0.65850 6.70653 -1.684725 -0.530229 -0.404759
4.92932 2.54523 4.24059 -1.531802 1.429939 1.609236
5.17636 2.99192 10.88056 -1.772836 -3.823166 0.691279
4.89089 7.49111 4.15766 0.594889 -0.386355 1.012042
4.91826 7.64900 10.77667 1.909985 0.074670 -0.907667
10.09559 2.34217 3.94441 -1.351970 3.108901 -0.417447
10.33449 2.98365 11.08858 1.663252 2.033531 1.864730
9.91875 7.31851 4.09834 -1.201949 1.973049 0.406741
0.00418 7.28522 10.94065 -3.576708 -0.294057 -1.295427
10.14376 1.32301 3.74581 0.187173 -2.067639 -0.142921
4.36758 2.96488 5.16663 0.525459 -0.787333 -1.343403
10.19676 1.91969 11.32444 -0.094205 0.178995 0.188853
4.41510 3.42702 11.57212 1.114288 0.254374 0.270131
10.05034 6.28293 3.81174 -0.660157 -0.913786 0.799130
4.53514 7.96597 5.07168 -0.355350 0.466947 0.216140
10.14625 6.33562 10.75096 1.062110 1.401245 -0.373828
4.49503 8.03776 11.66705 -0.567446 0.815034 1.264547
5.12407 1.52657 4.43841 -0.372089 -1.815767 0.263661
9.82897 2.50530 4.99170 -0.884855 -0.196808 0.227533
5.00552 1.76211 11.24552 0.536388 2.997222 -1.310604
10.15649 3.74814 11.97585 -0.519562 -1.590837 -1.215795
4.66486 6.42734 4.39359 0.705904 0.097792 -0.157777
9.29742 7.68013 5.04746 1.603742 -1.357698 -1.568848
5.04975 6.60098 10.96090 -0.190407 -1.177399 -0.102130
9.48758 7.68843 11.47865 0.250103 0.583260 0.732234
-----------------------------------------------------------------------------------
total drift: -0.000000 0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = -810.09590121 eV
ML energy without entropy= -810.09590121 ML energy(sigma->0) = -810.09590121
RANDOM_SEED = 599167370 104690 1
mean value of Nose-termostat : 1.000 mean value of : 536.963
mean temperature /<1/S> : 536.963
--------------------------------------- Ionic step 1601 -------------------------------------------
RANDOM_SEED = 599167370 105380 1
--------------------------------------- Ionic step 1602 -------------------------------------------
RANDOM_SEED = 599167370 106070 1
--------------------------------------- Ionic step 1603 -------------------------------------------
RANDOM_SEED = 599167370 106760 1
--------------------------------------- Ionic step 1604 -------------------------------------------
RANDOM_SEED = 599167370 107450 1
--------------------------------------- Ionic step 1605 -------------------------------------------
RANDOM_SEED = 599167370 108140 1
--------------------------------------- Ionic step 1606 -------------------------------------------
RANDOM_SEED = 599167370 108830 1
--------------------------------------- Ionic step 1607 -------------------------------------------
RANDOM_SEED = 599167370 109520 1
--------------------------------------- Ionic step 1608 -------------------------------------------
RANDOM_SEED = 599167370 110210 1
--------------------------------------- Ionic step 1609 -------------------------------------------
RANDOM_SEED = 599167370 110900 1
--------------------------------------- Ionic step 1610 -------------------------------------------
RANDOM_SEED = 599167370 111590 1
--------------------------------------- Ionic step 1611 -------------------------------------------
RANDOM_SEED = 599167370 112280 1
--------------------------------------- Ionic step 1612 -------------------------------------------
RANDOM_SEED = 599167370 112970 1
--------------------------------------- Ionic step 1613 -------------------------------------------
RANDOM_SEED = 599167370 113660 1
--------------------------------------- Ionic step 1614 -------------------------------------------
RANDOM_SEED = 599167370 114350 1
--------------------------------------- Ionic step 1615 -------------------------------------------
RANDOM_SEED = 599167370 115040 1
--------------------------------------- Ionic step 1616 -------------------------------------------
RANDOM_SEED = 599167370 115730 1
--------------------------------------- Ionic step 1617 -------------------------------------------
RANDOM_SEED = 599167370 116420 1
--------------------------------------- Ionic step 1618 -------------------------------------------
RANDOM_SEED = 599167370 117110 1
--------------------------------------- Ionic step 1619 -------------------------------------------
RANDOM_SEED = 599167370 117800 1
--------------------------------------- Ionic step 1620 -------------------------------------------
RANDOM_SEED = 599167370 118490 1
--------------------------------------- Ionic step 1621 -------------------------------------------
RANDOM_SEED = 599167370 119180 1
--------------------------------------- Ionic step 1622 -------------------------------------------
RANDOM_SEED = 599167370 119870 1
--------------------------------------- Ionic step 1623 -------------------------------------------
RANDOM_SEED = 599167370 120560 1
--------------------------------------- Ionic step 1624 -------------------------------------------
RANDOM_SEED = 599167370 121250 1
--------------------------------------- Ionic step 1625 -------------------------------------------
RANDOM_SEED = 599167370 121940 1
--------------------------------------- Ionic step 1626 -------------------------------------------
RANDOM_SEED = 599167370 122630 1
--------------------------------------- Ionic step 1627 -------------------------------------------
RANDOM_SEED = 599167370 123320 1
--------------------------------------- Ionic step 1628 -------------------------------------------
RANDOM_SEED = 599167370 124010 1
--------------------------------------- Ionic step 1629 -------------------------------------------
RANDOM_SEED = 599167370 124700 1
--------------------------------------- Ionic step 1630 -------------------------------------------
RANDOM_SEED = 599167370 125390 1
--------------------------------------- Ionic step 1631 -------------------------------------------
RANDOM_SEED = 599167370 126080 1
--------------------------------------- Ionic step 1632 -------------------------------------------
RANDOM_SEED = 599167370 126770 1
--------------------------------------- Ionic step 1633 -------------------------------------------
RANDOM_SEED = 599167370 127460 1
--------------------------------------- Ionic step 1634 -------------------------------------------
RANDOM_SEED = 599167370 128150 1
--------------------------------------- Ionic step 1635 -------------------------------------------
RANDOM_SEED = 599167370 128840 1
--------------------------------------- Ionic step 1636 -------------------------------------------
--------------------------------------------
Iteration 1636( 1) number of electron 512.0000148 magnetization
--------------------------------------------
Iteration 1636( 2) number of electron 512.0000148 magnetization
--------------------------------------------
Iteration 1636( 3) number of electron 512.0000148 magnetization
--------------------------------------------
Iteration 1636( 4) number of electron 512.0000035 magnetization
--------------------------------------------
Iteration 1636( 5) number of electron 512.0000035 magnetization
--------------------------------------------
Iteration 1636( 6) number of electron 512.0000035 magnetization
--------------------------------------------
Iteration 1636( 7) number of electron 512.0000036 magnetization
--------------------------------------------
Iteration 1636( 8) number of electron 512.0000035 magnetization
--------------------------------------------
Iteration 1636( 9) number of electron 512.0000036 magnetization
--------------------------------------------
Iteration 1636( 10) number of electron 512.0000036 magnetization
--------------------------------------------
Iteration 1636( 11) number of electron 512.0000036 magnetization
--------------------------------------------
Iteration 1636( 12) number of electron 512.0000036 magnetization
--------------------------------------------
Iteration 1636( 13) number of electron 512.0000036 magnetization
--------------------------------------------
Iteration 1636( 14) number of electron 512.0000036 magnetization
--------------------------------------------
Iteration 1636( 15) number of electron 512.0000036 magnetization
--------------------------------------------
Iteration 1636( 16) number of electron 512.0000036 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -15.0581213 -7.4705171 2.0106266 -3.7641843 -10.8519345 15.5902251
in kB -17.7441801 -8.8031035 2.3692810 -4.4356372 -12.7876962 18.3712003
external PRESSURE = -8.0593342 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.27 kB
total pressure = -1.79 kB
Total+kin. -11.515 -3.098 9.242 -4.338 -12.183 19.113
energy-cutoff : 400.00
volume of cell : 1359.64
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.44629 0.56826 1.02374 4.580715 0.408572 0.472459
2.28971 0.55620 6.05323 1.254300 0.015297 0.216317
4.09795 2.95058 2.67720 -1.542949 1.932858 0.864905
1.51028 2.88483 4.27680 -0.613650 0.625156 -0.136109
4.94253 0.78015 7.61760 -0.270226 0.078474 -1.468684
2.31303 0.82517 12.93156 2.138540 3.359327 -0.563567
4.36306 3.14652 9.29933 -2.713557 -0.787040 -0.110632
1.86797 3.25386 11.21348 1.210588 -0.852010 -0.479911
4.53576 5.42697 1.03780 1.661810 0.266119 -0.534184
1.99399 5.40167 6.06805 3.613025 1.730738 -0.815799
3.86584 7.98607 2.79501 -0.483264 -2.804085 -2.018541
1.38446 7.78434 4.41477 0.264704 0.643068 -2.731801
4.58628 5.64348 7.58673 -0.897792 0.648634 1.604185
2.31838 5.80809 12.77674 0.973303 0.041991 0.479480
3.86299 8.08294 9.18639 -1.159755 0.967424 -0.655932
1.43514 8.19942 11.15276 1.424471 -2.937832 -0.574574
9.58983 0.62596 0.78160 0.105486 -0.022596 -0.205509
7.45046 0.78952 5.88493 1.551842 -0.482459 0.124161
9.07632 3.06688 2.50781 -1.002972 1.883028 -0.726181
6.58418 3.14637 4.33495 -0.717826 -0.879644 -4.063672
10.14367 0.93454 7.64690 -2.192057 2.282062 -0.900142
7.41082 1.05489 12.65512 -1.104244 -2.590561 0.257920
9.35074 3.41911 9.37602 4.116868 -0.379809 -0.574581
6.91158 3.45288 11.06549 -0.353297 1.655162 1.950028
9.63604 5.65934 0.73863 -0.317195 -2.869453 -0.891435
7.14135 5.66156 5.95864 2.312172 -0.258706 -0.991024
9.11091 7.93316 2.57665 -1.522709 -0.710182 0.262824
6.68476 8.02013 4.25650 -1.768778 1.282158 -1.096268
9.76896 5.83618 7.52337 -0.100209 -1.893705 0.374326
7.40405 6.00979 12.64442 1.093924 -0.556680 0.881205
9.22302 8.27954 9.18787 -0.604289 -0.075800 1.204001
6.74334 8.29498 10.80156 0.765000 1.732668 0.812695
4.48192 4.52095 2.37238 -0.051683 -0.549058 0.650044
2.16381 2.01876 5.43449 1.378648 0.054516 0.755849
4.62989 2.15734 1.40466 -0.666222 -1.607765 -1.787583
1.51778 4.39757 4.95280 -0.495394 -0.712598 -1.400940
2.43436 2.91112 2.93034 0.027359 -0.296524 -0.387153
0.73864 0.14956 0.30671 -3.519014 0.215698 2.605821
3.41833 4.91653 -0.00692 -0.924029 -0.098650 -0.795519
4.42577 4.70782 8.97318 0.580224 2.415085 -1.237733
2.57762 2.44251 12.49952 -0.604630 -1.051565 -0.219559
4.80344 2.37213 7.86962 -0.270559 0.675111 1.237414
2.13144 4.83520 11.48566 -0.187236 0.263780 0.446936
2.75177 2.87751 9.84457 0.378779 0.012661 -0.563477
1.22098 0.48810 7.21509 0.769288 -0.223699 1.011882
3.58670 5.02201 6.51189 -1.745392 -0.696168 -1.139223
4.07724 9.48562 2.39570 0.805462 2.438784 -0.282637
2.26147 6.94339 5.42263 0.365251 -2.056462 1.677422
4.29420 6.95863 1.48556 -0.048925 1.016233 0.934266
1.20000 9.32939 4.92541 0.362183 -1.218143 -0.915053
2.24188 7.84523 2.92386 -1.317146 -0.519869 1.906545
0.78684 5.24854 0.32212 -0.129176 -0.598164 1.045515
2.81540 9.64474 0.25988 -2.368519 -0.805149 -1.542480
4.05754 9.71744 8.87776 0.175608 -1.491460 1.950937
2.36865 7.31181 12.23372 -0.288094 1.171784 -0.533526
4.01704 7.23314 7.70025 0.702160 -0.444738 2.596094
1.66559 9.68669 11.63007 -0.241427 0.777177 -0.987575
2.27620 8.03207 9.74437 0.935448 -0.339918 -0.877158
0.98924 5.49462 7.25959 -0.664868 -0.458701 0.809624
3.37777 9.98726 6.53321 -1.893333 0.272658 -1.760026
9.24047 4.67398 2.00035 0.965322 -0.482541 0.322036
7.27167 2.33465 5.45803 1.833913 -1.536028 3.028222
9.31647 2.24433 1.14190 0.749408 -2.637767 -1.348145
6.68021 4.68483 4.72876 -0.250197 1.943795 0.762280
7.51720 2.93597 2.92536 -1.744279 0.122392 1.238822
5.77547 0.12738 0.11451 0.992063 0.928643 -0.556474
9.02165 5.78593 12.98274 -1.300805 -0.277660 0.471072
9.70556 4.98111 8.95700 -0.264034 0.504250 -1.145204
7.58562 2.60857 12.38013 -0.557313 2.498763 -1.518844
9.89911 2.52022 8.06385 -0.771425 0.105738 0.535458
6.84508 5.16154 11.41526 0.067982 -3.671729 -1.452188
7.82424 3.45752 9.74444 -1.513497 -0.989958 -0.438134
5.92228 10.10169 7.00366 -0.021563 0.049085 0.201377
8.71680 5.13746 6.36002 -0.418154 1.911670 1.327666
9.09462 9.52471 2.19623 0.478670 0.382324 -0.285360
7.17806 7.24340 5.54607 1.246924 -1.325631 1.558061
9.41444 7.14966 1.19960 0.240015 1.093837 -0.309797
6.85144 9.65353 4.48319 0.322314 -0.130419 0.716644
7.54087 7.54938 2.98710 0.338643 0.271858 -0.850939
6.05205 5.15432 0.31274 -1.670821 0.663741 1.834566
8.39217 10.26630 13.19377 0.556018 0.726010 1.517134
9.68244 9.90733 9.03416 -1.238495 -2.668800 0.644141
7.44037 7.50454 12.11442 -1.133448 2.688771 -1.471231
9.76317 7.41767 7.87938 -1.325364 0.754336 0.055235
6.79470 9.99035 11.18638 -0.010326 -1.674014 -0.000548
7.54020 8.00450 9.36734 1.595645 0.890908 0.342217
6.15283 5.63355 7.18744 -0.871301 -0.595113 1.125263
8.95655 0.54927 6.53130 0.069937 0.007744 0.481716
4.89202 2.32813 4.15470 1.509686 1.252874 -0.730973
5.26208 2.73191 10.78312 -0.064226 -1.187929 1.799336
4.87081 7.69697 4.22787 0.196548 -0.428367 0.819628
5.05647 7.77038 10.54045 -2.174696 -0.506855 0.794041
10.04538 2.54047 3.94639 1.599617 -0.480450 -2.406162
10.40666 2.95408 10.91365 -1.073904 1.395511 -0.551194
10.06071 7.17261 3.97365 0.009290 0.814948 0.435147
10.08196 7.63899 10.71253 -0.065086 -2.174693 0.030270
9.71799 1.53436 4.20599 0.634736 -0.502391 -0.298972
4.30446 2.44883 5.01858 -0.709146 0.718354 1.371439
10.43280 1.89809 11.09493 -0.243204 -1.085263 -0.252779
4.59998 3.11807 11.62209 0.615689 -0.105711 -0.671541
-0.10640 5.84178 4.08370 -0.626118 1.637187 0.281928
4.47356 8.30894 5.06215 0.073154 -0.106740 -0.094216
0.02861 6.29364 10.57607 -0.510264 2.568166 1.112897
4.36670 7.99601 11.40348 0.644984 0.693521 -0.198539
4.90610 1.26576 4.00925 0.695428 -0.892487 -0.171130
9.59262 3.09878 4.67059 -1.155600 1.986915 2.557034
5.19703 1.59591 10.96357 0.428480 1.357961 -0.444406
9.84477 3.35495 11.79928 0.623230 0.070578 -0.376709
4.66723 6.66063 4.51174 0.151095 -0.297523 0.160622
9.49698 7.53934 4.91123 0.658428 -1.003859 -0.991314
4.98706 6.71834 10.74199 0.506941 -1.407296 -0.230243
9.44551 7.51180 11.68816 1.207032 0.534399 -1.889962
-----------------------------------------------------------------------------------
total drift: 0.064668 0.002083 0.003913
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.2962286872 eV
energy without entropy= -810.4169293044 energy(sigma->0) = -810.33646223
d Force = 0.2381622E+00[-0.156E+02, 0.161E+02] d Energy =-0.3546775E+00 0.593E+00
d Force =-0.3677345E+02[ 0.634E+02,-0.137E+03] d Ewald =-0.3876312E+02 0.199E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 129530 1
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 1637 -------------------------------------------
RANDOM_SEED = 599167370 130220 1
--------------------------------------- Ionic step 1638 -------------------------------------------
RANDOM_SEED = 599167370 130910 1
--------------------------------------- Ionic step 1639 -------------------------------------------
RANDOM_SEED = 599167370 131600 1
--------------------------------------- Ionic step 1640 -------------------------------------------
RANDOM_SEED = 599167370 132290 1
--------------------------------------- Ionic step 1641 -------------------------------------------
RANDOM_SEED = 599167370 132980 1
--------------------------------------- Ionic step 1642 -------------------------------------------
RANDOM_SEED = 599167370 133670 1
--------------------------------------- Ionic step 1643 -------------------------------------------
RANDOM_SEED = 599167370 134360 1
--------------------------------------- Ionic step 1644 -------------------------------------------
RANDOM_SEED = 599167370 135050 1
--------------------------------------- Ionic step 1645 -------------------------------------------
RANDOM_SEED = 599167370 135740 1
--------------------------------------- Ionic step 1646 -------------------------------------------
RANDOM_SEED = 599167370 136430 1
--------------------------------------- Ionic step 1647 -------------------------------------------
RANDOM_SEED = 599167370 137120 1
--------------------------------------- Ionic step 1648 -------------------------------------------
RANDOM_SEED = 599167370 137810 1
--------------------------------------- Ionic step 1649 -------------------------------------------
RANDOM_SEED = 599167370 138500 1
--------------------------------------- Ionic step 1650 -------------------------------------------
RANDOM_SEED = 599167370 139190 1
--------------------------------------- Ionic step 1651 -------------------------------------------
RANDOM_SEED = 599167370 139880 1
--------------------------------------- Ionic step 1652 -------------------------------------------
RANDOM_SEED = 599167370 140570 1
--------------------------------------- Ionic step 1653 -------------------------------------------
RANDOM_SEED = 599167370 141260 1
--------------------------------------- Ionic step 1654 -------------------------------------------
RANDOM_SEED = 599167370 141950 1
--------------------------------------- Ionic step 1655 -------------------------------------------
RANDOM_SEED = 599167370 142640 1
--------------------------------------- Ionic step 1656 -------------------------------------------
RANDOM_SEED = 599167370 143330 1
--------------------------------------- Ionic step 1657 -------------------------------------------
RANDOM_SEED = 599167370 144020 1
--------------------------------------- Ionic step 1658 -------------------------------------------
RANDOM_SEED = 599167370 144710 1
--------------------------------------- Ionic step 1659 -------------------------------------------
RANDOM_SEED = 599167370 145400 1
--------------------------------------- Ionic step 1660 -------------------------------------------
RANDOM_SEED = 599167370 146090 1
--------------------------------------- Ionic step 1661 -------------------------------------------
RANDOM_SEED = 599167370 146780 1
--------------------------------------- Ionic step 1662 -------------------------------------------
RANDOM_SEED = 599167370 147470 1
--------------------------------------- Ionic step 1663 -------------------------------------------
RANDOM_SEED = 599167370 148160 1
--------------------------------------- Ionic step 1664 -------------------------------------------
RANDOM_SEED = 599167370 148850 1
--------------------------------------- Ionic step 1665 -------------------------------------------
RANDOM_SEED = 599167370 149540 1
--------------------------------------- Ionic step 1666 -------------------------------------------
RANDOM_SEED = 599167370 150230 1
--------------------------------------- Ionic step 1667 -------------------------------------------
RANDOM_SEED = 599167370 150920 1
--------------------------------------- Ionic step 1668 -------------------------------------------
RANDOM_SEED = 599167370 151610 1
--------------------------------------- Ionic step 1669 -------------------------------------------
RANDOM_SEED = 599167370 152300 1
--------------------------------------- Ionic step 1670 -------------------------------------------
RANDOM_SEED = 599167370 152990 1
--------------------------------------- Ionic step 1671 -------------------------------------------
RANDOM_SEED = 599167370 153680 1
--------------------------------------- Ionic step 1672 -------------------------------------------
RANDOM_SEED = 599167370 154370 1
--------------------------------------- Ionic step 1673 -------------------------------------------
RANDOM_SEED = 599167370 155060 1
--------------------------------------- Ionic step 1674 -------------------------------------------
RANDOM_SEED = 599167370 155750 1
--------------------------------------- Ionic step 1675 -------------------------------------------
RANDOM_SEED = 599167370 156440 1
--------------------------------------- Ionic step 1676 -------------------------------------------
RANDOM_SEED = 599167370 157130 1
--------------------------------------- Ionic step 1677 -------------------------------------------
RANDOM_SEED = 599167370 157820 1
--------------------------------------- Ionic step 1678 -------------------------------------------
--------------------------------------------
Iteration 1678( 1) number of electron 512.0000036 magnetization
--------------------------------------------
Iteration 1678( 2) number of electron 512.0000036 magnetization
--------------------------------------------
Iteration 1678( 3) number of electron 512.0000036 magnetization
--------------------------------------------
Iteration 1678( 4) number of electron 512.0000024 magnetization
--------------------------------------------
Iteration 1678( 5) number of electron 512.0000022 magnetization
--------------------------------------------
Iteration 1678( 6) number of electron 512.0000020 magnetization
--------------------------------------------
Iteration 1678( 7) number of electron 512.0000021 magnetization
--------------------------------------------
Iteration 1678( 8) number of electron 512.0000021 magnetization
--------------------------------------------
Iteration 1678( 9) number of electron 512.0000021 magnetization
--------------------------------------------
Iteration 1678( 10) number of electron 512.0000021 magnetization
--------------------------------------------
Iteration 1678( 11) number of electron 512.0000021 magnetization
--------------------------------------------
Iteration 1678( 12) number of electron 512.0000021 magnetization
--------------------------------------------
Iteration 1678( 13) number of electron 512.0000021 magnetization
--------------------------------------------
Iteration 1678( 14) number of electron 512.0000021 magnetization
--------------------------------------------
Iteration 1678( 15) number of electron 512.0000021 magnetization
--------------------------------------------
Iteration 1678( 16) number of electron 512.0000021 magnetization
--------------------------------------------
Iteration 1678( 17) number of electron 512.0000021 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -8.7156521 2.3968358 2.0468762 -2.0796172 -12.1835261 2.5805605
in kB -10.3584771 2.8486186 2.4326946 -2.4716071 -14.4800153 3.0669739
external PRESSURE = -1.6923880 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.85 kB
total pressure = 5.16 kB
Total+kin. -4.467 10.565 9.386 -1.359 -14.848 4.057
energy-cutoff : 400.00
volume of cell : 1348.08
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.56850 0.60634 1.01306 1.566823 -2.479945 -0.710864
2.36592 0.67647 5.94791 -2.079962 1.788172 2.035977
4.16291 3.12432 2.62126 0.942327 -1.225702 -0.322204
1.64294 3.11024 4.15922 -1.090353 -2.423783 1.853865
4.91307 0.81110 7.40396 -2.473458 1.682724 -0.423179
2.26278 0.95167 12.83283 3.861760 -1.037621 -1.349830
4.32942 3.14821 9.30883 -2.224824 0.058095 1.868296
1.89708 3.13860 11.12717 -2.330658 -0.052720 -3.538752
4.55189 5.58488 0.85228 0.926680 -0.995007 0.428744
2.15516 5.42049 6.01514 0.896605 -2.548803 1.197715
3.80559 7.85602 2.55422 1.163431 -0.307607 1.375678
1.41467 7.80865 4.38430 -0.216463 0.051883 0.394033
4.66442 5.52886 7.76650 0.016765 -1.544121 -3.008336
2.47068 5.66897 12.60982 -5.015708 3.134143 0.385142
3.94699 8.16783 9.09063 0.602010 -0.512185 0.178324
1.59346 8.08840 10.98985 0.223162 1.985052 -2.022070
9.67119 0.62704 0.83189 -1.240215 -0.384038 -0.056840
7.65416 0.72273 5.95029 -2.236169 1.985844 -1.664118
9.09505 3.15126 2.44631 0.081380 -1.228459 0.560625
6.75909 3.16455 4.44807 1.086202 0.657626 -0.580331
10.15518 0.94526 7.58066 1.433787 1.247025 0.435187
7.51994 0.98553 12.52001 -1.961688 0.578589 0.003828
9.38445 3.36033 9.21118 -1.097209 0.054213 1.914316
6.92968 3.38329 11.00487 -0.309017 1.019210 -2.253740
9.70803 5.52903 0.70986 0.047293 0.038118 -1.550954
7.22476 5.65256 6.04995 -1.104455 0.161639 -0.033470
8.93017 7.90579 2.43829 -0.002940 -1.334334 0.175377
6.56716 8.03150 4.20779 -0.360380 -2.185038 0.699092
9.88367 5.64308 7.46641 1.022498 1.390697 0.476570
7.43268 6.01844 12.64971 1.481337 -1.046812 -2.580173
9.10166 8.07624 8.95946 1.854156 0.016925 0.631414
6.68619 8.21221 10.79608 -0.187732 0.471776 -0.468709
4.36217 4.66115 2.18445 0.222055 0.644085 -0.295791
2.38168 2.17806 5.36096 -0.274825 0.882229 -0.373400
4.64959 2.16212 1.29176 -0.954699 2.131633 1.866469
1.68669 4.62677 4.65855 0.122794 0.746985 0.350649
2.56805 2.86461 2.89325 0.784996 -0.022679 -1.799244
0.83613 0.17347 0.50252 -1.327322 0.174278 1.035049
3.90512 5.42937 13.13829 2.711634 -0.074482 0.993778
4.54003 4.78918 9.16966 -0.592563 -1.335830 0.592125
2.60795 2.49763 12.37460 -0.083067 -1.720044 2.030550
4.61374 2.34559 7.97930 0.661887 -1.131772 -2.564341
2.03650 4.70237 11.41627 0.105486 2.185514 0.033033
2.69333 2.92377 9.72727 1.232968 -0.249603 -0.672910
1.38953 0.73640 7.32831 0.304950 -0.625061 -1.040835
3.66719 4.92639 6.48964 0.180146 0.552660 1.390096
4.13554 9.36836 2.26541 0.287158 3.582485 -0.917130
2.29450 6.90908 5.58541 -1.500482 4.250694 -1.912528
4.23142 7.09931 1.19576 -1.004737 -0.047408 -0.558815
1.28254 9.47199 4.73274 -0.319437 -3.222092 -1.280465
2.27224 7.65615 2.98608 -1.307771 -0.207049 0.355392
0.87069 4.93201 0.36153 1.297419 0.752146 -0.480931
2.91065 9.72249 0.03499 -1.505350 0.259542 -0.475646
4.22142 9.68224 8.55483 -0.003867 -2.698030 3.688579
2.37901 7.39819 12.22804 0.086427 -3.202727 0.297166
4.38334 7.05708 7.90986 -1.002206 2.971697 0.881008
1.62428 9.74782 11.39743 -0.223287 -0.425773 0.446174
2.35905 8.14805 9.46787 -0.485899 -0.911349 1.200461
1.09991 5.14973 7.23656 -0.011826 0.162755 -0.598364
3.31627 9.85952 6.28980 1.812576 0.859318 -0.050750
9.35311 4.67177 2.01305 0.279781 0.552381 0.825172
7.52407 2.36594 5.64723 0.276401 -0.688347 -0.232516
9.41167 2.18817 1.14677 -0.256131 0.077480 -0.181182
6.80857 4.77963 4.71619 0.114969 0.316387 0.915820
7.58571 2.99733 3.03812 -0.058971 -0.317205 -0.671317
5.89129 0.30544 0.08131 0.409635 -0.085349 0.633499
8.96616 5.48754 13.00245 -0.996908 0.821486 -0.134370
9.73996 4.89608 8.90654 -0.204224 1.872090 -0.711594
7.70157 2.58986 12.15872 0.473989 -0.794755 0.458286
9.89046 2.54868 7.94458 -0.160316 -2.027639 -1.308019
6.82527 4.99819 11.41337 0.678571 0.497261 1.475054
7.72105 3.30114 9.47878 0.511771 -0.310169 1.528284
6.32477 0.52224 6.86075 2.881202 -0.505690 -0.517172
8.80631 5.28681 6.33632 -1.216359 -0.744831 -0.346423
9.02425 9.47600 2.07967 0.273453 0.522289 0.346858
7.05058 7.25770 5.66631 0.324192 -0.301751 -0.781542
9.40445 7.12590 1.01717 0.077743 -0.530063 0.808257
6.82960 9.58413 4.49525 0.635827 1.210907 0.470736
7.34405 7.57460 2.84369 1.437250 0.151512 -0.337787
6.14545 5.67965 0.48579 -1.368889 -1.284566 0.726106
8.45435 10.32223 13.05037 1.486627 -0.263468 0.788519
9.32537 9.64161 8.65404 0.676105 1.523812 0.133741
7.54475 7.53648 12.04735 -0.549992 -0.214319 -1.026306
9.66233 7.30848 7.55863 -0.627722 -0.577727 1.984251
6.66482 9.81475 11.12428 0.733203 0.613444 0.050441
7.52596 8.09855 9.36313 -0.705822 -1.318817 0.278561
6.20490 5.24460 7.32493 1.581033 0.510983 -1.480783
9.13970 0.52712 6.41502 0.054886 -0.895423 -0.691960
5.09018 2.62030 4.19182 0.433560 -1.525706 -4.227364
5.23910 2.66948 10.80102 0.470927 -0.386147 -0.012431
4.89691 7.38137 3.95551 -0.413355 -1.056532 -0.684312
4.86729 7.75893 10.67886 0.141031 2.747023 0.128640
10.22569 2.61304 3.77295 1.636189 -1.128783 -0.906334
10.40005 2.78906 10.63125 0.590690 -0.134783 0.425577
9.98553 7.31355 3.89449 0.805127 -0.536410 -0.207330
10.15295 7.78114 10.54227 0.012861 1.737983 -1.311260
10.33434 1.46849 3.76580 -0.221433 1.368368 -0.048852
4.41503 2.90060 4.90110 -1.811647 0.328191 2.593357
10.25357 1.71165 10.54227 0.662033 -0.682087 -0.309218
4.61874 3.21837 11.45532 -0.615040 1.734189 1.268377
10.11663 6.19721 3.72381 -0.144074 0.975192 0.080762
4.35212 7.47992 4.88507 -0.294995 -0.128562 0.448649
9.92451 6.85919 10.97685 -0.377910 -1.653623 0.922704
4.30287 8.55074 11.38709 1.393596 -2.018329 -0.825020
5.08937 1.52557 3.89149 -0.095913 0.556574 1.039074
9.75216 2.87636 4.68116 -0.603633 0.298643 1.472140
4.94063 1.73419 11.30545 0.807411 -0.521436 -0.879107
9.84517 2.88591 11.54658 -0.333649 0.854478 0.926390
5.01627 6.27718 3.71541 0.151523 0.792512 0.757401
9.46567 7.37590 4.86926 -0.081578 0.255032 -0.271230
4.77941 6.71880 10.93098 -0.591593 -0.630586 0.361071
9.82240 8.60187 11.21309 -0.691438 -0.390333 0.073455
-----------------------------------------------------------------------------------
total drift: 0.078143 -0.037541 0.007744
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.8099997378 eV
energy without entropy= -810.9103436389 energy(sigma->0) = -810.84344770
d Force = 0.1746898E+01[-0.172E+02, 0.207E+02] d Energy = 0.5137711E+00 0.123E+01
d Force = 0.1284672E+03[ 0.211E+03, 0.464E+02] d Ewald = 0.1752999E+03-0.468E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 158510 1
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 1679 -------------------------------------------
RANDOM_SEED = 599167370 159200 1
--------------------------------------- Ionic step 1680 -------------------------------------------
RANDOM_SEED = 599167370 159890 1
--------------------------------------- Ionic step 1681 -------------------------------------------
RANDOM_SEED = 599167370 160580 1
--------------------------------------- Ionic step 1682 -------------------------------------------
RANDOM_SEED = 599167370 161270 1
--------------------------------------- Ionic step 1683 -------------------------------------------
RANDOM_SEED = 599167370 161960 1
--------------------------------------- Ionic step 1684 -------------------------------------------
RANDOM_SEED = 599167370 162650 1
--------------------------------------- Ionic step 1685 -------------------------------------------
RANDOM_SEED = 599167370 163340 1
--------------------------------------- Ionic step 1686 -------------------------------------------
RANDOM_SEED = 599167370 164030 1
--------------------------------------- Ionic step 1687 -------------------------------------------
RANDOM_SEED = 599167370 164720 1
--------------------------------------- Ionic step 1688 -------------------------------------------
RANDOM_SEED = 599167370 165410 1
--------------------------------------- Ionic step 1689 -------------------------------------------
RANDOM_SEED = 599167370 166100 1
--------------------------------------- Ionic step 1690 -------------------------------------------
RANDOM_SEED = 599167370 166790 1
--------------------------------------- Ionic step 1691 -------------------------------------------
RANDOM_SEED = 599167370 167480 1
--------------------------------------- Ionic step 1692 -------------------------------------------
RANDOM_SEED = 599167370 168170 1
--------------------------------------- Ionic step 1693 -------------------------------------------
RANDOM_SEED = 599167370 168860 1
--------------------------------------- Ionic step 1694 -------------------------------------------
RANDOM_SEED = 599167370 169550 1
--------------------------------------- Ionic step 1695 -------------------------------------------
RANDOM_SEED = 599167370 170240 1
--------------------------------------- Ionic step 1696 -------------------------------------------
RANDOM_SEED = 599167370 170930 1
--------------------------------------- Ionic step 1697 -------------------------------------------
RANDOM_SEED = 599167370 171620 1
--------------------------------------- Ionic step 1698 -------------------------------------------
RANDOM_SEED = 599167370 172310 1
--------------------------------------- Ionic step 1699 -------------------------------------------
RANDOM_SEED = 599167370 173000 1
--------------------------------------- Ionic step 1700 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: -0.14608 10.71100 18.44566 -1.56539 -6.12920 17.24990
in kB -0.17449 12.79403 22.03289 -1.86981 -7.32118 20.60458
external pressure = 11.55 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 6.42 kB
total pressure = 17.97 kB
Total+kin. 6.903 18.009 29.004 -2.649 -7.577 19.061
volume of cell : 1341.32
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
4.65359 0.56632 0.94351 -0.596911 2.574308 -2.413081
2.40537 0.63766 5.84775 0.587486 2.463244 1.726476
4.28761 3.14856 2.58269 -1.784391 -1.564538 -0.678385
1.78931 3.00096 4.20784 -2.576507 0.487785 0.018856
4.90170 0.80339 7.47030 -0.514641 -1.270169 3.832919
2.33015 0.82169 12.70364 -0.011443 1.022640 2.067612
4.21264 3.12469 9.33566 0.056958 0.165056 0.375135
1.80307 3.22946 11.03793 -0.571702 1.182526 -2.768098
4.56186 5.49039 0.73755 -0.224690 -1.038243 0.071892
2.21811 5.48472 5.81331 0.303948 1.134418 1.161162
3.84859 7.88134 2.40383 -2.252434 -2.053941 -1.995346
1.43714 7.81017 4.17695 0.598769 0.846621 -1.652239
4.76749 5.55482 7.63674 0.418383 0.299463 -1.060346
2.38314 5.77637 12.56389 -2.233792 0.787483 -0.407071
3.95961 8.02012 9.18769 -1.739852 1.726310 -1.495960
1.43929 8.09100 10.83154 1.363282 -0.415359 -0.478770
9.65132 0.53782 0.80095 -1.581492 0.998825 1.626257
7.49924 0.86474 5.81259 2.724125 -1.931129 1.190628
9.25718 3.02019 2.41470 0.243804 -0.917582 1.311180
6.87762 3.22654 4.37448 0.484526 -0.761991 -3.142163
10.08884 0.89667 7.46194 -0.430244 -1.631275 -1.130659
7.58832 1.03793 12.48160 0.909634 0.166822 -0.262885
9.39224 3.34558 9.20373 -1.115724 -0.636379 -0.591102
6.87389 3.40460 10.91375 2.262800 0.119967 -0.537814
9.68565 5.53092 0.79284 2.693227 -0.188292 -0.181508
7.27147 5.68476 5.86142 0.726147 0.629227 1.149319
9.04155 7.89887 2.42692 -0.207266 0.111255 -0.869700
6.52442 7.95131 4.01487 2.511469 0.515787 2.698116
9.88164 5.74744 7.39137 1.390560 1.197153 -0.487468
7.54950 6.00437 12.54432 -4.321525 -2.713251 1.624107
9.11760 8.13656 8.97535 0.164786 -0.871481 1.466792
6.70262 8.15350 10.64161 -0.291045 0.565094 1.275293
4.57783 4.62625 2.11766 -0.752023 1.236035 0.388218
2.46980 2.22167 5.42442 0.860745 -0.154388 0.225466
4.60146 2.22256 1.24433 -0.263655 -1.743394 0.501635
1.62965 4.62521 4.58771 0.683530 -1.049109 -0.364046
2.62854 2.97685 2.85942 1.494938 -0.229535 -1.231266
0.29095 9.69443 0.26665 3.845712 0.728138 -1.783017
3.86111 5.38519 12.96886 2.040436 -0.078450 1.066721
4.40096 4.73687 9.00419 0.035369 -0.240479 -0.698588
2.41289 2.40450 12.21764 0.770315 -1.850336 3.209148
4.61265 2.28050 8.00877 0.301372 1.235347 -0.821076
1.90873 4.87090 11.28741 -0.036660 -1.762867 -0.139859
2.69462 2.68889 9.74582 -0.184446 1.227283 -0.482296
1.30233 0.74591 7.00690 -1.402542 -0.846392 1.958377
3.75774 5.16836 6.36607 -0.599365 -0.317490 -0.004756
4.11132 9.41705 2.06543 0.938324 0.111741 1.982634
2.21049 7.08139 5.38674 0.712207 -0.982126 0.075280
4.00737 6.98118 0.96121 0.311390 1.368145 1.512239
1.46407 9.38248 4.56750 0.062826 -0.247545 -1.495495
2.22170 7.71693 2.69222 0.080435 -0.230059 1.346003
0.99272 5.08759 0.44116 -1.701506 0.101860 0.631119
2.97572 9.63096 -0.15980 -0.369850 0.894286 -0.121972
4.12432 9.67417 8.75159 0.386517 -1.433174 -0.993989
2.30742 7.26158 11.91178 0.332404 -0.175920 1.745413
4.51485 7.13481 7.90897 -0.361784 0.330203 0.294210
1.61120 9.65826 11.23478 -0.120216 -0.153617 -0.977509
2.31699 7.69404 9.46989 0.714489 1.065947 -0.473038
1.07294 5.40202 6.93768 -0.537668 -0.501910 1.509272
3.94575 0.35568 6.31142 -1.934788 -0.923805 -1.319195
9.35253 4.58929 2.08814 1.032415 1.643596 -0.931026
7.67296 2.47336 5.57740 -0.641797 -0.706977 0.317048
9.21056 2.12653 1.06183 1.275460 -1.280539 -1.001935
6.78042 4.78900 4.61886 0.386871 1.119537 0.116525
7.76771 2.84790 3.00149 -1.806653 0.280195 1.495595
6.01030 0.42774 0.10282 -0.026963 -0.748392 0.554934
9.00784 5.68650 12.99032 1.386854 -1.238769 -0.363367
9.67440 4.87263 8.73249 0.278630 0.554280 -0.089992
7.74779 2.62790 12.05671 0.330565 -1.705171 0.505885
9.67644 2.35523 7.93288 0.121723 1.280137 -0.027836
6.81977 4.90976 11.55555 0.644581 0.277655 -0.914303
7.76841 3.19243 9.48867 -0.561742 0.838398 1.043303
6.32733 0.50790 6.86459 1.526108 0.404475 0.315939
8.83669 5.44713 6.23377 -0.802026 -1.384092 -0.847237
9.00974 9.45094 2.03588 -0.006488 1.366949 -0.073806
7.21432 7.22937 5.47835 -1.710859 1.631394 -1.969720
9.44926 7.11422 1.06167 0.370327 -0.839007 0.005523
6.76756 9.58033 4.39884 -0.979842 -0.842743 -1.728051
7.58462 7.41761 2.89825 -1.974588 0.151851 -0.453964
6.13639 5.36571 0.50018 2.120594 0.749864 -2.196615
8.50722 10.14023 12.95727 -1.768344 0.470987 -1.043004
9.31566 9.69306 8.64113 0.730036 1.322512 -0.653381
7.49424 7.41220 11.91634 -0.689760 2.453954 -1.385422
9.65524 7.36112 7.67137 0.291293 -1.132032 0.029776
6.90596 9.72671 11.06614 -0.489218 0.056962 -0.980509
7.51671 7.76219 9.29891 0.644352 0.413573 -0.698470
6.36767 5.38192 7.18078 -1.767381 -0.515950 0.601622
8.57353 10.01296 6.10864 -0.598629 1.501153 0.763140
5.15956 2.68929 4.09426 1.009324 0.685204 1.031674
5.28389 2.66932 10.74958 -1.294837 -2.120346 -1.668897
4.85059 7.32087 3.75387 0.421119 1.585526 1.740564
4.94725 7.58511 10.59971 1.321293 -1.102676 1.030229
0.13201 2.17026 3.94286 2.133187 -0.500937 -4.543721
10.39957 2.83305 10.60307 0.414537 1.416354 0.309092
10.01643 7.64039 3.84917 -0.154378 -1.147686 1.960533
10.05145 7.75006 10.59669 -2.208680 -1.597720 -1.099280
0.28988 1.08064 3.54579 0.217997 1.718030 0.579630
4.69233 2.87073 5.07562 -0.480586 0.255662 -0.351173
0.21581 1.56338 10.67682 -0.474448 -0.186443 0.914525
4.71868 2.72559 11.65443 -0.431576 0.325682 0.905227
9.91854 6.60646 4.16339 -0.104337 -0.876319 -0.300267
4.36468 7.50142 4.73315 -0.152031 0.538565 -0.298394
10.08385 6.61224 10.72299 0.068197 1.082657 -0.452632
4.42787 7.72890 11.57333 0.370126 0.053977 -0.486290
5.40741 1.66604 4.11345 -0.358047 -2.276756 -0.302588
9.72280 2.18845 4.44020 -1.924184 -0.089553 3.283117
5.23849 1.54212 10.45953 0.681062 1.310897 0.694597
10.00928 3.33241 11.52572 -0.462408 -1.207485 -0.117392
5.04659 6.30225 3.87650 0.137052 -2.267596 -0.598109
9.37644 8.06493 4.66019 0.712085 0.427970 -0.179886
5.12521 6.46590 10.44243 -0.473976 0.932524 0.442498
9.22862 8.00524 11.30924 1.425235 0.537927 0.133509
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = -810.88479789 eV
ML energy without entropy= -810.88479789 ML energy(sigma->0) = -810.88479789
RANDOM_SEED = 599167370 173690 1
mean value of Nose-termostat : 1.000 mean value of : 552.046
mean temperature /<1/S> : 552.046
--------------------------------------- Ionic step 1701 -------------------------------------------
RANDOM_SEED = 599167370 174380 1
--------------------------------------- Ionic step 1702 -------------------------------------------
RANDOM_SEED = 599167370 175070 1
--------------------------------------- Ionic step 1703 -------------------------------------------
RANDOM_SEED = 599167370 175760 1
--------------------------------------- Ionic step 1704 -------------------------------------------
RANDOM_SEED = 599167370 176450 1
--------------------------------------- Ionic step 1705 -------------------------------------------
RANDOM_SEED = 599167370 177140 1
--------------------------------------- Ionic step 1706 -------------------------------------------
RANDOM_SEED = 599167370 177830 1
--------------------------------------- Ionic step 1707 -------------------------------------------
RANDOM_SEED = 599167370 178520 1
--------------------------------------- Ionic step 1708 -------------------------------------------
RANDOM_SEED = 599167370 179210 1
--------------------------------------- Ionic step 1709 -------------------------------------------
RANDOM_SEED = 599167370 179900 1
--------------------------------------- Ionic step 1710 -------------------------------------------
RANDOM_SEED = 599167370 180590 1
--------------------------------------- Ionic step 1711 -------------------------------------------
RANDOM_SEED = 599167370 181280 1
--------------------------------------- Ionic step 1712 -------------------------------------------
RANDOM_SEED = 599167370 181970 1
--------------------------------------- Ionic step 1713 -------------------------------------------
RANDOM_SEED = 599167370 182660 1
--------------------------------------- Ionic step 1714 -------------------------------------------
RANDOM_SEED = 599167370 183350 1
--------------------------------------- Ionic step 1715 -------------------------------------------
RANDOM_SEED = 599167370 184040 1
--------------------------------------- Ionic step 1716 -------------------------------------------
RANDOM_SEED = 599167370 184730 1
--------------------------------------- Ionic step 1717 -------------------------------------------
--------------------------------------------
Iteration 1717( 1) number of electron 512.0000021 magnetization
--------------------------------------------
Iteration 1717( 2) number of electron 512.0000021 magnetization
--------------------------------------------
Iteration 1717( 3) number of electron 512.0000021 magnetization
--------------------------------------------
Iteration 1717( 4) number of electron 511.9999735 magnetization
--------------------------------------------
Iteration 1717( 5) number of electron 511.9999735 magnetization
--------------------------------------------
Iteration 1717( 6) number of electron 511.9999734 magnetization
--------------------------------------------
Iteration 1717( 7) number of electron 511.9999735 magnetization
--------------------------------------------
Iteration 1717( 8) number of electron 511.9999734 magnetization
--------------------------------------------
Iteration 1717( 9) number of electron 511.9999735 magnetization
--------------------------------------------
Iteration 1717( 10) number of electron 511.9999735 magnetization
--------------------------------------------
Iteration 1717( 11) number of electron 511.9999735 magnetization
--------------------------------------------
Iteration 1717( 12) number of electron 511.9999735 magnetization
--------------------------------------------
Iteration 1717( 13) number of electron 511.9999735 magnetization
--------------------------------------------
Iteration 1717( 14) number of electron 511.9999735 magnetization
--------------------------------------------
Iteration 1717( 15) number of electron 511.9999735 magnetization
--------------------------------------------
Iteration 1717( 16) number of electron 511.9999735 magnetization
--------------------------------------------
Iteration 1717( 17) number of electron 511.9999735 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -3.0645299 1.0442684 -2.4373361 -4.4011943 2.6362532 -3.6616379
in kB -3.6621595 1.2479165 -2.9126535 -5.2594937 3.1503624 -4.3757126
external PRESSURE = -1.7756322 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 8.25 kB
total pressure = 6.48 kB
Total+kin. 6.338 9.333 3.754 -5.463 3.309 -4.014
energy-cutoff : 400.00
volume of cell : 1340.72
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.50023 0.55783 0.86475 3.570529 1.079703 1.360279
2.28717 0.65319 6.10178 3.062955 2.100633 -3.270669
4.17886 3.12739 2.51723 -0.890015 -0.669234 1.405236
1.63026 3.05593 4.22488 2.064405 0.276249 0.326721
4.94421 0.70983 7.63415 0.401999 -0.736629 1.798212
2.29798 0.83587 12.66309 1.730664 -1.118862 -1.058761
4.18085 3.24059 9.23351 -0.077644 -1.876041 1.020548
1.80556 3.14572 11.01082 -2.342119 1.579625 -0.252229
4.65074 5.46472 0.70574 -1.521573 -1.188575 -0.581830
2.18907 5.59148 5.80849 -0.257531 -0.397913 -0.017526
3.91834 7.81224 2.34696 -2.382939 0.007114 -1.722491
1.51682 7.94320 4.10463 -1.817532 1.379852 -3.802110
4.65972 5.63876 7.53723 0.176599 0.749433 0.292050
2.23700 5.82721 12.45417 1.593673 0.552364 1.363116
3.98752 8.01607 9.20873 0.047995 1.011376 0.118126
1.51318 8.14999 10.67352 0.503097 -0.349890 3.702775
9.70878 0.45717 0.79190 -2.852840 0.811829 2.011720
7.55159 0.76476 5.84705 -1.550785 -0.473598 -0.864594
9.22156 3.08634 2.33591 0.701169 -1.972866 0.974595
6.85795 3.19899 4.23783 -0.207793 0.623026 -1.554688
10.03445 0.83307 7.55017 -0.741897 1.617189 0.488822
7.50254 1.02354 12.44070 -0.324082 -1.381671 1.143516
9.31487 3.30128 9.18591 0.282691 -0.119337 1.260671
6.99531 3.49231 10.85951 -2.797834 0.139470 0.432238
9.75633 5.55012 0.70407 -2.362670 0.381948 0.421482
7.26399 5.72347 5.94725 2.045881 -0.285403 -0.192275
8.92232 7.82688 2.46755 3.870144 1.314083 -0.564606
6.57118 7.86559 4.08353 -0.859538 0.605568 -0.325697
10.00245 5.67215 7.42470 0.869636 -1.682241 -1.974864
7.57626 6.00146 12.47066 -2.815941 0.244248 1.523366
9.22014 8.03924 9.06766 -0.497987 1.553181 3.161251
6.72714 8.16463 10.65936 0.412138 -0.124859 -0.046263
4.63206 4.66143 2.12044 -1.023137 -1.142895 0.670516
2.26780 2.25082 5.58427 -0.267933 -0.177610 -0.402315
4.33265 2.15641 1.24033 0.064375 -1.391060 -1.195503
1.90157 4.68438 4.49598 -0.863654 -0.296375 0.653431
2.53477 2.96890 2.84039 0.645503 -0.319782 0.377114
0.38691 9.64096 0.19934 2.002322 0.227529 -1.021292
3.76880 5.39435 13.00030 1.209247 0.628035 0.625418
4.28432 4.81581 8.88769 0.268244 0.173888 -0.496530
2.51260 2.39727 12.23890 0.008821 -0.722630 1.337684
4.65863 2.26860 7.96275 -0.378179 1.216655 0.564707
1.87518 4.79531 11.24644 0.005552 0.213188 0.346741
2.56117 2.93455 9.61783 1.504543 -0.343722 -1.325750
1.24381 0.48918 7.23336 -0.653835 -0.546500 1.200944
3.68244 5.22402 6.31898 0.842087 0.214981 -0.141170
4.16894 9.38978 2.02635 -0.136093 0.560355 -0.437965
2.11526 7.14923 5.28371 1.988432 -2.521427 3.906629
4.15030 6.96325 0.93484 0.063887 1.430822 1.011196
1.67012 9.56556 4.44956 -0.808440 -1.051894 0.303361
2.24555 7.68412 2.64138 1.197610 0.057850 0.563612
0.86066 5.04314 0.33909 3.173254 -0.396522 -1.605478
3.39966 10.13589 12.96026 -3.033083 -0.042016 -1.138768
4.30905 9.58877 8.92601 0.023229 1.527143 -2.523736
2.25494 7.46577 12.10368 -0.347314 -0.980705 -1.286136
4.49768 7.22606 7.91664 0.045848 -1.227443 -1.288495
1.49456 9.75770 10.95600 0.628988 0.908526 1.794150
2.36587 7.74971 9.40555 0.921608 -0.167563 -1.326486
1.28682 5.13292 7.12077 -1.867190 1.361512 -0.424121
3.35018 9.92607 6.35063 -0.470768 0.015368 0.109200
9.41774 4.60444 1.96414 0.329101 1.499448 -0.172830
7.55572 2.32080 5.41720 0.098262 0.393348 0.200600
9.42754 2.06026 1.09857 0.794150 -0.697326 -1.211475
6.98601 4.84704 4.62315 -0.648529 -1.921998 -0.741177
7.70953 2.87423 2.82152 -2.006047 0.509178 1.500966
6.04925 0.50217 0.23849 -0.692481 -0.552603 -0.259773
9.03503 5.65489 12.87134 2.319555 -0.391995 1.040664
9.68477 4.79741 8.69770 0.326006 -0.454968 1.369353
7.66737 2.54109 11.99032 0.494987 1.372981 -0.327585
9.57612 2.39873 7.86391 0.895611 -1.379841 0.311332
7.05315 5.10732 11.23633 -0.211290 -1.389586 0.150666
7.67941 3.38285 9.42835 1.289204 -0.651146 -0.962068
6.48691 0.54387 7.06469 -0.958148 -0.228988 0.310528
8.89282 5.37344 6.23816 -0.746433 0.394839 0.556433
8.94097 9.43561 2.02987 0.374614 -0.220132 -0.704224
7.15263 7.29221 5.50366 0.004327 -0.313891 0.235027
9.62261 7.09784 1.16728 -0.792109 -0.517196 -0.611287
6.65515 9.51607 4.30920 0.485691 0.147166 0.765646
7.45319 7.37922 2.79307 -1.843267 -0.376992 0.462683
6.26437 5.41679 0.49974 0.706466 -0.456207 -2.811415
8.46857 10.24845 12.83835 0.104021 -0.151978 -0.240747
9.50320 9.60799 8.61882 -0.565943 -0.630902 0.771738
7.49210 7.49192 11.93749 -0.102952 1.336802 -0.312454
9.77813 7.14794 7.92511 0.877592 0.593516 -1.827675
6.69068 9.74106 10.94253 0.542364 2.069826 0.692940
7.61151 7.84442 9.31343 -0.033671 -0.012808 -0.271758
6.21771 5.40053 7.13409 0.157770 -0.248694 0.115643
9.03861 0.50822 6.34344 0.621139 -1.617803 -0.341750
5.13570 2.48500 4.06006 1.193678 2.477574 -2.576334
5.25586 2.76232 10.71261 0.801057 1.615041 -1.924443
4.79733 7.36834 3.82086 2.598782 -0.655324 -0.609744
5.01804 7.65610 10.62481 -1.605264 -0.813989 3.388190
0.01500 2.34875 3.90870 -1.067543 0.538122 -0.005143
10.29926 2.78933 10.80760 -1.692633 -1.045201 1.258306
-0.19555 7.25743 4.04283 -0.467343 1.136774 -2.092212
10.20164 7.62733 10.69191 -1.559997 1.467138 -2.959492
0.26090 1.30082 3.69658 -0.190808 -0.227960 0.212118
4.56155 2.96336 4.81362 -0.713054 -0.472165 1.581853
10.28956 1.59479 10.83256 -0.006588 2.212229 -0.224489
4.72233 2.91355 11.60921 -0.703965 0.156453 1.361016
10.06289 6.37015 3.97301 0.203876 -0.456492 0.268422
4.45226 8.12327 4.44590 -1.463092 1.177784 2.064152
0.00358 6.39377 10.90227 -0.052821 -1.752854 -0.028280
4.52831 8.05712 11.67381 1.076014 -0.468793 -2.392269
5.40811 1.44218 3.99768 -0.809304 -0.720333 0.354870
9.61022 2.60139 4.59546 0.730102 -0.216484 -0.076589
5.45967 1.71767 10.55583 -0.053997 -0.907520 0.064227
9.64895 3.06025 11.91182 2.110836 -0.378634 -3.324216
4.66423 6.35115 4.15773 -0.334509 -0.288993 0.283529
9.66089 7.92899 4.68630 -0.949774 0.476077 1.940302
5.04328 6.58125 10.86260 -0.216593 -0.250781 -0.343794
9.72135 7.99168 11.57296 -0.359076 0.472650 0.676275
-----------------------------------------------------------------------------------
total drift: 0.064755 0.033844 0.011333
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.1087916321 eV
energy without entropy= -811.1877197908 energy(sigma->0) = -811.13510102
d Force = 0.8872673E+00[-0.149E+02, 0.167E+02] d Energy = 0.2987919E+00 0.588E+00
d Force = 0.9524137E+02[ 0.169E+03, 0.219E+02] d Ewald = 0.1222614E+03-0.270E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 185420 1
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 1718 -------------------------------------------
RANDOM_SEED = 599167370 186110 1
--------------------------------------- Ionic step 1719 -------------------------------------------
RANDOM_SEED = 599167370 186800 1
--------------------------------------- Ionic step 1720 -------------------------------------------
RANDOM_SEED = 599167370 187490 1
--------------------------------------- Ionic step 1721 -------------------------------------------
RANDOM_SEED = 599167370 188180 1
--------------------------------------- Ionic step 1722 -------------------------------------------
RANDOM_SEED = 599167370 188870 1
--------------------------------------- Ionic step 1723 -------------------------------------------
RANDOM_SEED = 599167370 189560 1
--------------------------------------- Ionic step 1724 -------------------------------------------
RANDOM_SEED = 599167370 190250 1
--------------------------------------- Ionic step 1725 -------------------------------------------
RANDOM_SEED = 599167370 190940 1
--------------------------------------- Ionic step 1726 -------------------------------------------
RANDOM_SEED = 599167370 191630 1
--------------------------------------- Ionic step 1727 -------------------------------------------
RANDOM_SEED = 599167370 192320 1
--------------------------------------- Ionic step 1728 -------------------------------------------
RANDOM_SEED = 599167370 193010 1
--------------------------------------- Ionic step 1729 -------------------------------------------
RANDOM_SEED = 599167370 193700 1
--------------------------------------- Ionic step 1730 -------------------------------------------
RANDOM_SEED = 599167370 194390 1
--------------------------------------- Ionic step 1731 -------------------------------------------
RANDOM_SEED = 599167370 195080 1
--------------------------------------- Ionic step 1732 -------------------------------------------
RANDOM_SEED = 599167370 195770 1
--------------------------------------- Ionic step 1733 -------------------------------------------
--------------------------------------------
Iteration 1733( 1) number of electron 511.9999735 magnetization
--------------------------------------------
Iteration 1733( 2) number of electron 511.9999735 magnetization
--------------------------------------------
Iteration 1733( 3) number of electron 511.9999735 magnetization
--------------------------------------------
Iteration 1733( 4) number of electron 511.9999945 magnetization
--------------------------------------------
Iteration 1733( 5) number of electron 511.9999946 magnetization
--------------------------------------------
Iteration 1733( 6) number of electron 511.9999947 magnetization
--------------------------------------------
Iteration 1733( 7) number of electron 511.9999948 magnetization
--------------------------------------------
Iteration 1733( 8) number of electron 511.9999948 magnetization
--------------------------------------------
Iteration 1733( 9) number of electron 511.9999947 magnetization
--------------------------------------------
Iteration 1733( 10) number of electron 511.9999947 magnetization
--------------------------------------------
Iteration 1733( 11) number of electron 511.9999947 magnetization
--------------------------------------------
Iteration 1733( 12) number of electron 511.9999947 magnetization
--------------------------------------------
Iteration 1733( 13) number of electron 511.9999947 magnetization
--------------------------------------------
Iteration 1733( 14) number of electron 511.9999947 magnetization
--------------------------------------------
Iteration 1733( 15) number of electron 511.9999947 magnetization
--------------------------------------------
Iteration 1733( 16) number of electron 511.9999947 magnetization
--------------------------------------------
Iteration 1733( 17) number of electron 511.9999947 magnetization
--------------------------------------------
Iteration 1733( 18) number of electron 511.9999947 magnetization
--------------------------------------------
Iteration 1733( 19) number of electron 511.9999947 magnetization
--------------------------------------------
Iteration 1733( 20) number of electron 511.9999947 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -7.2376500 -24.9249232 -22.2199024 -0.5573896 1.5463435 5.0797981
in kB -8.6542533 -29.8034030 -26.5689366 -0.6664858 1.8490047 6.0740516
external PRESSURE = -21.6755310 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.75 kB
total pressure = -13.93 kB
Total+kin. -1.474 -21.603 -18.698 -0.289 2.623 5.905
energy-cutoff : 400.00
volume of cell : 1339.92
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57975 0.64707 0.86119 0.794060 0.358013 2.457174
2.40102 0.73951 6.04793 -0.992773 -0.403393 0.060155
4.02106 3.06625 2.60812 -0.172953 0.137541 -0.239913
1.59492 3.03213 4.17321 2.791965 1.612750 -0.618830
4.95748 0.73335 7.68170 1.599954 -0.484129 -0.828813
2.35389 0.82754 12.58127 -0.180088 2.572216 1.746196
4.12929 3.26122 9.25789 0.417613 -3.265648 0.554369
1.79105 3.18206 10.90414 -0.262194 1.213053 0.367734
4.65827 5.36371 0.86598 -2.120252 1.398446 -1.098848
2.32494 5.55328 5.95438 -2.327464 0.082132 -1.429531
3.89466 7.90091 2.36416 0.569132 1.224226 -0.862181
1.46823 7.87872 4.14589 1.605965 0.264690 -0.082566
4.84160 5.60819 7.53626 -1.913081 -0.309831 -0.088129
2.31183 5.86682 12.42410 2.472103 -2.696002 2.855634
4.02986 8.08511 9.10218 2.709937 -1.297496 1.267902
1.55798 8.12872 10.68288 0.099518 -1.349103 0.246760
9.73585 0.53253 0.80543 -1.467884 0.287439 0.311686
7.58350 0.75713 5.91103 0.270320 -1.001843 -0.521398
9.22661 3.06322 2.40979 1.680918 -1.427482 -1.156139
6.81463 3.24614 4.13757 -1.349154 -1.357614 1.772372
10.07088 0.70666 7.62357 1.654278 2.655716 -1.067901
7.52870 1.13406 12.50161 -1.512016 -0.284448 -1.482953
9.34458 3.17611 9.28605 -0.779157 1.131616 -2.930962
6.81651 3.46826 10.76659 2.088983 0.238498 0.949315
9.81784 5.48424 0.73431 -1.994218 -0.123047 -0.005486
7.35286 5.62779 5.90028 0.708030 1.962512 1.318430
8.95290 7.83122 2.33689 0.928786 -0.769641 0.991292
6.52334 7.90005 4.06306 0.630246 -1.190278 -0.853945
9.99100 5.62240 7.49027 1.579885 0.153212 2.187467
7.57110 6.03682 12.34075 -1.191885 -2.045483 2.902014
9.18685 8.06568 9.20824 0.676810 0.161066 -1.644286
6.77805 8.14238 10.62112 -2.719388 2.325519 -0.803918
4.25771 4.69642 2.32902 0.820529 -0.455946 -1.104537
2.31745 2.22504 5.41482 0.223786 0.361206 0.214962
4.34359 2.22557 1.25830 0.735527 -0.808254 -1.073075
1.92875 4.67814 4.53999 -0.385077 -0.467232 1.021126
2.43647 2.73705 2.72297 -1.333100 0.515612 2.033409
0.37086 9.69396 0.10028 2.770831 -0.328915 -1.747807
3.87303 5.52701 13.03367 -1.244442 0.257860 -0.066253
4.41992 4.73972 8.85232 0.660874 2.421592 -0.280904
2.48917 2.52668 12.26899 -0.696810 -2.418334 -0.744273
4.68140 2.23023 8.08871 -0.147935 2.024380 -0.050049
1.92535 4.83713 11.26408 0.047892 -1.264060 -1.492887
2.52429 2.90349 9.42294 0.072323 0.480849 1.404742
1.36733 0.67752 7.31799 -0.654806 -1.017005 -0.398431
3.78852 5.02878 6.39758 0.352699 0.878350 -0.284045
4.18999 9.52196 2.03927 -0.889556 -0.698818 -0.737108
2.05669 7.21473 5.59617 0.719728 -2.189149 -0.700613
4.46657 7.01932 1.07869 -0.234106 -0.309279 0.839447
1.60052 9.47314 4.50478 -0.384808 -0.017212 0.020535
2.32019 7.65456 2.69456 -1.318703 -0.179379 1.052794
0.90143 5.05278 0.24106 1.662454 -0.134135 -0.068640
3.35387 10.22846 12.98643 -0.843624 -0.364661 -0.859040
4.40034 9.65095 8.82541 -0.395125 -1.242872 0.428099
2.18410 7.37587 12.04090 0.375913 2.636248 -1.644633
4.42523 7.17017 7.77293 0.753585 -0.075283 0.279007
1.54175 9.73279 10.94212 0.718150 0.579979 0.500674
2.47696 7.82932 9.32245 -2.646832 0.129366 1.325907
1.26444 5.18233 7.18232 -0.810385 0.285279 -0.438325
3.40272 9.97994 6.30586 0.205376 0.057133 -0.078614
9.69719 4.56616 2.10440 -0.199802 1.933311 -1.197483
7.56631 2.31643 5.30982 0.051178 -1.530964 0.828837
9.72665 2.13534 1.08043 -1.269882 0.573919 0.994299
7.12359 4.76651 4.62998 -0.813575 -1.475390 -2.302878
7.65076 3.06223 2.77904 -0.279005 -0.509486 -1.079648
6.09447 0.49887 0.34553 0.745645 -0.237954 -1.462916
9.05305 5.58706 12.92885 -1.070288 0.285549 -0.211230
9.61047 4.75186 8.83423 0.586122 0.047452 -0.503691
7.61269 2.69960 12.01062 -0.375450 -0.560616 0.210574
9.72019 2.28613 7.95831 -0.359239 -0.415585 0.145607
7.06281 5.09529 11.11699 0.022953 -0.467165 -0.615285
7.72565 3.12141 9.46184 -0.731477 -0.201922 -0.046458
6.49226 0.39737 7.10493 -0.352011 1.170864 -0.274218
8.90856 5.37873 6.35248 -1.052691 -0.003086 -1.049506
8.91259 9.37065 1.88356 0.417351 1.457859 -0.129397
7.04226 7.18345 5.45368 0.544729 -1.168953 0.545076
9.49214 7.07621 0.96546 0.074949 -0.625853 0.949301
6.72499 9.42539 4.39915 0.841033 3.044798 0.442696
7.44115 7.37299 2.71931 -1.231590 0.359004 1.319898
6.08531 5.07221 0.20894 1.958762 0.512933 -0.773330
8.95190 0.69714 13.04265 1.131117 -0.341031 0.550540
9.44153 9.63147 8.72195 0.092438 -1.390506 1.480072
7.45473 7.61714 11.96150 1.543112 -1.569350 1.470222
9.87150 7.17932 8.00845 -0.200928 -0.076526 -0.214686
6.72440 9.81966 10.89961 0.150240 0.071799 1.097754
7.55186 7.92855 9.19069 0.022150 -0.578428 0.766855
6.30316 5.17514 7.06712 0.796914 0.490433 0.279463
8.65156 9.89312 6.14857 -1.630275 0.908283 -0.585645
4.97636 2.67141 4.13292 2.094621 -2.296765 -1.680071
5.15069 2.82067 10.77719 -1.401168 2.896118 -1.027521
4.74694 7.56342 3.90411 1.476043 -0.368103 0.118720
5.03106 7.43415 10.71192 -0.251198 2.665776 -1.422431
10.29141 2.52342 3.78207 -0.074711 -1.540345 -1.553132
10.33006 2.82207 10.67975 -0.083480 -3.043596 4.902381
-0.19949 7.24965 3.97561 -0.876979 -0.096437 -1.279058
10.11722 7.69382 10.73622 0.947271 -0.722249 -3.014450
0.18168 1.25835 3.92755 -0.317433 0.694937 -0.052928
4.36593 3.04333 4.88729 -0.721818 1.371834 1.895140
10.23947 1.51291 10.94120 0.329179 3.820491 -0.938148
4.71108 3.29981 11.65460 -0.251559 0.074258 0.353922
-0.04622 6.17502 3.90081 0.201138 -0.665025 -0.585406
4.34852 7.92900 4.84509 -0.418042 0.217623 0.174950
10.16511 6.63730 10.98114 -0.110997 -0.515797 -0.390169
4.74551 8.09630 11.60438 -0.221895 -1.105420 -0.804247
4.90208 1.51622 4.36038 0.504639 1.812123 -0.779796
9.68357 2.72457 4.58011 -1.457285 0.368834 2.831075
5.08250 1.79008 10.87663 0.196520 -2.241918 0.260539
9.84261 3.28513 11.70389 1.034201 -0.904757 -2.326918
4.87245 6.49978 3.97586 -0.608086 -1.301159 0.177294
9.76065 7.38944 4.84998 -0.938744 0.799597 0.407813
4.93409 6.35533 10.88400 -0.026303 0.320039 0.048541
9.80030 8.15294 11.59249 -0.916966 1.649223 2.401735
-----------------------------------------------------------------------------------
total drift: -0.050216 0.023196 -0.023175
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.9633105385 eV
energy without entropy= -811.0680758572 energy(sigma->0) = -810.99823231
d Force =-0.4413152E+00[-0.141E+02, 0.133E+02] d Energy =-0.1454811E+00-0.296E+00
d Force = 0.1388500E+03[ 0.181E+03, 0.963E+02] d Ewald = 0.1456428E+03-0.679E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 196460 1
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 1734 -------------------------------------------
RANDOM_SEED = 599167370 197150 1
--------------------------------------- Ionic step 1735 -------------------------------------------
RANDOM_SEED = 599167370 197840 1
--------------------------------------- Ionic step 1736 -------------------------------------------
RANDOM_SEED = 599167370 198530 1
--------------------------------------- Ionic step 1737 -------------------------------------------
RANDOM_SEED = 599167370 199220 1
--------------------------------------- Ionic step 1738 -------------------------------------------
RANDOM_SEED = 599167370 199910 1
--------------------------------------- Ionic step 1739 -------------------------------------------
RANDOM_SEED = 599167370 200600 1
--------------------------------------- Ionic step 1740 -------------------------------------------
RANDOM_SEED = 599167370 201290 1
--------------------------------------- Ionic step 1741 -------------------------------------------
RANDOM_SEED = 599167370 201980 1
--------------------------------------- Ionic step 1742 -------------------------------------------
RANDOM_SEED = 599167370 202670 1
--------------------------------------- Ionic step 1743 -------------------------------------------
RANDOM_SEED = 599167370 203360 1
--------------------------------------- Ionic step 1744 -------------------------------------------
--------------------------------------------
Iteration 1744( 1) number of electron 511.9999947 magnetization
--------------------------------------------
Iteration 1744( 2) number of electron 511.9999947 magnetization
--------------------------------------------
Iteration 1744( 3) number of electron 511.9999947 magnetization
--------------------------------------------
Iteration 1744( 4) number of electron 512.0000190 magnetization
--------------------------------------------
Iteration 1744( 5) number of electron 512.0000189 magnetization
--------------------------------------------
Iteration 1744( 6) number of electron 512.0000188 magnetization
--------------------------------------------
Iteration 1744( 7) number of electron 512.0000186 magnetization
--------------------------------------------
Iteration 1744( 8) number of electron 512.0000187 magnetization
--------------------------------------------
Iteration 1744( 9) number of electron 512.0000187 magnetization
--------------------------------------------
Iteration 1744( 10) number of electron 512.0000187 magnetization
--------------------------------------------
Iteration 1744( 11) number of electron 512.0000187 magnetization
--------------------------------------------
Iteration 1744( 12) number of electron 512.0000187 magnetization
--------------------------------------------
Iteration 1744( 13) number of electron 512.0000187 magnetization
--------------------------------------------
Iteration 1744( 14) number of electron 512.0000187 magnetization
--------------------------------------------
Iteration 1744( 15) number of electron 512.0000187 magnetization
--------------------------------------------
Iteration 1744( 16) number of electron 512.0000187 magnetization
--------------------------------------------
Iteration 1744( 17) number of electron 512.0000187 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -37.4342550 -3.0078947 -10.9418312 -0.2557379 1.2459216 -1.7221704
in kB -44.8055423 -3.6001879 -13.0964188 -0.3060960 1.4912597 -2.0612880
external PRESSURE = -20.5007163 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.49 kB
total pressure = -13.01 kB
Total+kin. -37.276 4.599 -6.341 -1.510 2.003 -1.761
energy-cutoff : 400.00
volume of cell : 1338.59
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59808 0.69812 0.89475 2.864124 -0.733035 -0.960747
2.38200 0.73617 6.01408 1.370303 0.514147 -0.290077
3.99808 3.07966 2.61581 0.812234 -0.245901 -2.144626
1.59634 3.07947 4.06769 -0.373845 0.886052 3.276552
5.08754 0.84324 7.68938 -0.162057 -1.084770 -1.849724
2.40414 0.99022 12.62053 -0.053156 -2.105550 1.092491
4.10792 3.18862 9.20571 1.183541 1.198220 0.487845
1.71204 3.25845 10.76848 -1.501361 -1.119031 2.758836
4.58967 5.41965 0.84342 1.826065 -0.839004 0.718771
2.26924 5.55394 5.94679 -0.172171 -2.633238 -0.831535
3.85067 7.97155 2.38708 0.510378 -2.964447 0.405036
1.50226 7.79303 4.16679 -1.903360 1.215802 0.301716
4.83044 5.59936 7.56144 0.044342 -1.223686 -2.491260
2.35068 5.80073 12.43904 0.173710 -0.431215 1.337592
4.01175 8.05905 9.08447 0.048951 1.399213 -0.568474
1.54514 8.09815 10.71935 -0.265584 1.769723 1.158223
9.74157 0.53514 0.79497 1.961596 -0.359401 0.278004
7.62954 0.84077 5.89695 0.877923 -2.299117 1.838221
9.27073 3.11133 2.42827 -1.635701 -0.921116 0.867469
6.78818 3.09620 4.17630 2.714638 1.089027 -1.254528
10.11144 0.72022 7.61143 -0.105184 -1.601405 -0.202812
7.55874 1.11914 12.42004 1.127260 0.567236 2.172018
9.24399 3.14898 9.16788 0.042228 -0.808232 1.539507
6.76953 3.41124 10.74534 -0.434688 -0.759694 2.914160
9.76460 5.44723 0.70416 0.430861 1.601739 0.653510
7.37198 5.56291 5.90615 0.069870 -1.939784 0.449398
9.02514 7.82744 2.32970 -0.586909 0.186932 0.079777
6.54454 7.86323 4.12250 1.542852 0.845906 -0.042824
9.94590 5.60798 7.56124 -0.125863 0.446228 -1.672016
7.44788 5.91898 12.45084 -1.022347 -0.642992 -1.480781
9.15826 7.99512 9.18585 -0.966826 0.679652 -0.632866
6.69097 8.26334 10.65745 0.860567 -0.363118 0.604019
4.27997 4.62596 2.25253 0.303356 0.768006 -0.394887
2.37622 2.22129 5.27283 0.033771 -0.383700 0.995916
4.31173 2.29542 1.06920 0.241501 -0.341696 2.428505
1.91828 4.73074 4.50545 -0.582027 -1.482968 0.522527
2.38952 2.74629 2.72286 0.679286 0.098511 -0.750250
0.46499 9.64545 0.01988 -0.995780 1.285391 1.736636
3.81169 5.49397 13.17021 -1.236318 -0.282855 -2.159856
4.55289 4.72615 8.85105 -1.196260 -0.001893 1.175798
2.34595 2.50549 12.19884 -0.030184 2.053380 -1.752482
4.79365 2.40349 7.95538 -0.216593 0.104925 0.393276
1.79985 4.82965 11.22242 0.924070 0.788790 0.155728
2.49686 2.95971 9.38247 0.280164 0.018250 -0.433292
1.38352 0.61562 7.28510 -0.919741 -0.102280 0.372934
3.86160 5.07933 6.25007 -1.073971 1.188481 1.449809
4.11888 9.48106 1.99613 -0.203818 2.133002 -0.716655
2.12960 7.08699 5.54600 0.082802 1.647359 -1.081630
4.58099 6.98649 1.16855 -1.438683 1.861282 1.074949
1.41799 9.46411 4.51878 0.727975 -1.809919 -0.083666
2.21975 7.64131 2.69969 1.754512 0.114087 -0.238539
1.00234 5.11809 0.34806 -0.936122 -0.167807 -0.541266
3.43858 10.26395 12.92548 -1.087744 0.264673 -0.572908
4.25668 9.68478 8.72073 0.133763 -1.300674 0.796962
2.37435 7.34251 11.94866 -0.360891 0.136915 -0.485760
4.56615 7.14510 7.84234 -0.456095 1.091371 0.117240
1.51834 9.76160 11.07647 1.124062 -1.887125 -1.640482
2.41159 7.80280 9.35742 -0.271988 0.140005 -0.198673
1.13190 5.27516 7.13002 1.789436 -0.453919 -0.793810
3.91740 0.35191 6.60965 -0.725533 0.511351 -1.033141
9.77432 4.68841 2.18837 -1.003921 -1.190873 -1.226318
7.51843 2.32851 5.44998 -0.126042 1.645274 -1.059880
9.57628 2.13862 1.10267 0.333308 0.776163 0.930009
7.14509 4.62169 4.62132 -0.887089 0.220300 -0.446375
7.57127 3.00209 2.67831 1.006555 -0.281651 0.840281
6.18297 0.40860 0.28735 -2.073102 -0.091872 0.745992
8.92402 5.71619 12.98169 2.143527 -1.887405 0.384745
9.68882 4.69492 8.84307 -0.717820 -0.683057 0.633457
7.54547 2.70866 12.10318 -0.594829 0.321022 -1.360979
9.63631 2.19276 7.95053 -0.212534 1.337313 -0.610421
7.00819 4.98385 11.09071 0.355673 1.437806 0.926573
7.60922 2.90132 9.50268 1.702063 0.439096 -2.083404
6.62496 0.58567 7.13737 -2.017683 0.163000 1.335245
8.89924 5.23971 6.34054 0.664876 0.312649 0.918821
9.02567 9.39206 1.89587 0.056963 1.039114 -0.306605
7.09319 7.03538 5.48136 -0.370579 3.133535 -1.345277
9.46697 7.05063 0.99500 0.435510 -1.281280 -0.608575
6.80153 9.55645 4.43864 -1.197155 -3.416579 -2.459490
7.49358 7.39910 2.81538 -0.814842 0.724401 0.718296
6.15053 5.02652 0.31264 -2.351798 0.285912 0.754774
9.09104 0.70323 12.97892 -2.288888 -0.176120 -1.308022
9.40742 9.50083 8.68690 0.786439 2.056388 -1.334726
7.49548 7.46447 11.97909 -1.774168 1.488631 -1.816132
9.83076 7.15847 7.99116 -0.207654 -0.816801 -0.587032
6.79271 9.89710 10.84936 -0.001789 -0.654183 -0.120484
7.50798 7.90460 9.25542 -0.051850 -0.572841 0.929452
6.34603 5.22575 7.13135 0.258552 0.106092 0.052913
8.62962 9.98935 6.08974 1.061663 0.246737 0.578173
5.06747 2.69400 4.10322 -1.374234 -1.980961 -2.127607
4.95227 2.86893 10.81167 1.998631 -0.380290 -3.046289
4.75563 7.49737 3.95860 -0.328206 -1.533951 -0.225359
4.95291 7.72600 10.57085 0.131102 0.173433 1.960085
10.15878 2.51559 3.98803 1.777943 -0.477012 -3.277609
10.28960 2.68402 10.63319 0.274792 -2.045454 0.358135
10.04079 7.41915 3.75426 1.068781 0.670410 0.122660
10.06647 7.76461 10.69663 1.322285 -1.094027 0.052727
10.30890 1.39578 3.94371 -0.151323 0.872986 -0.044104
4.67093 3.10895 4.99156 -0.956651 0.543449 1.164794
10.52573 1.38195 10.80745 -1.120064 3.913234 -0.576445
4.67722 3.38108 11.67130 -1.274477 0.573805 1.861254
9.79661 6.38801 3.88146 0.216699 -1.208475 0.219057
4.36451 8.01665 4.85113 -0.274521 -0.145255 -0.064451
10.05533 6.75794 11.09349 0.002208 -1.085798 -0.582681
4.36397 8.09283 11.50640 1.107765 -0.637725 -1.324429
4.88292 1.59039 4.11413 0.456918 0.286189 0.524049
9.77216 2.76511 4.91533 -1.139503 0.767542 1.856580
4.85527 1.78661 10.74904 0.277583 -0.547221 1.076952
9.67066 3.13607 11.46911 1.022337 -0.708939 -0.158449
4.54318 6.32403 4.07261 0.602759 2.309329 -0.116889
9.41431 7.90742 4.46878 -0.251484 0.647993 1.392815
5.15955 6.64994 10.64310 -0.626194 -0.399172 0.171082
9.62152 8.17766 11.56739 -0.328015 1.505584 0.850174
-----------------------------------------------------------------------------------
total drift: 0.043859 0.016524 -0.005076
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.1415191562 eV
energy without entropy= -811.2127567114 energy(sigma->0) = -811.16526501
d Force = 0.1250206E+00[-0.146E+02, 0.148E+02] d Energy = 0.1782086E+00-0.532E-01
d Force = 0.5891086E+01[-0.229E+02, 0.346E+02] d Ewald = 0.1063186E+02-0.474E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 204050 1
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 1745 -------------------------------------------
RANDOM_SEED = 599167370 204740 1
--------------------------------------- Ionic step 1746 -------------------------------------------
RANDOM_SEED = 599167370 205430 1
--------------------------------------- Ionic step 1747 -------------------------------------------
RANDOM_SEED = 599167370 206120 1
--------------------------------------- Ionic step 1748 -------------------------------------------
RANDOM_SEED = 599167370 206810 1
--------------------------------------- Ionic step 1749 -------------------------------------------
RANDOM_SEED = 599167370 207500 1
--------------------------------------- Ionic step 1750 -------------------------------------------
RANDOM_SEED = 599167370 208190 1
--------------------------------------- Ionic step 1751 -------------------------------------------
RANDOM_SEED = 599167370 208880 1
--------------------------------------- Ionic step 1752 -------------------------------------------
RANDOM_SEED = 599167370 209570 1
--------------------------------------- Ionic step 1753 -------------------------------------------
RANDOM_SEED = 599167370 210260 1
--------------------------------------- Ionic step 1754 -------------------------------------------
RANDOM_SEED = 599167370 210950 1
--------------------------------------- Ionic step 1755 -------------------------------------------
RANDOM_SEED = 599167370 211640 1
--------------------------------------- Ionic step 1756 -------------------------------------------
RANDOM_SEED = 599167370 212330 1
--------------------------------------- Ionic step 1757 -------------------------------------------
RANDOM_SEED = 599167370 213020 1
--------------------------------------- Ionic step 1758 -------------------------------------------
RANDOM_SEED = 599167370 213710 1
--------------------------------------- Ionic step 1759 -------------------------------------------
RANDOM_SEED = 599167370 214400 1
--------------------------------------- Ionic step 1760 -------------------------------------------
RANDOM_SEED = 599167370 215090 1
--------------------------------------- Ionic step 1761 -------------------------------------------
RANDOM_SEED = 599167370 215780 1
--------------------------------------- Ionic step 1762 -------------------------------------------
RANDOM_SEED = 599167370 216470 1
--------------------------------------- Ionic step 1763 -------------------------------------------
RANDOM_SEED = 599167370 217160 1
--------------------------------------- Ionic step 1764 -------------------------------------------
RANDOM_SEED = 599167370 217850 1
--------------------------------------- Ionic step 1765 -------------------------------------------
RANDOM_SEED = 599167370 218540 1
--------------------------------------- Ionic step 1766 -------------------------------------------
RANDOM_SEED = 599167370 219230 1
--------------------------------------- Ionic step 1767 -------------------------------------------
RANDOM_SEED = 599167370 219920 1
--------------------------------------- Ionic step 1768 -------------------------------------------
RANDOM_SEED = 599167370 220610 1
--------------------------------------- Ionic step 1769 -------------------------------------------
RANDOM_SEED = 599167370 221300 1
--------------------------------------- Ionic step 1770 -------------------------------------------
RANDOM_SEED = 599167370 221990 1
--------------------------------------- Ionic step 1771 -------------------------------------------
RANDOM_SEED = 599167370 222680 1
--------------------------------------- Ionic step 1772 -------------------------------------------
RANDOM_SEED = 599167370 223370 1
--------------------------------------- Ionic step 1773 -------------------------------------------
RANDOM_SEED = 599167370 224060 1
--------------------------------------- Ionic step 1774 -------------------------------------------
RANDOM_SEED = 599167370 224750 1
--------------------------------------- Ionic step 1775 -------------------------------------------
RANDOM_SEED = 599167370 225440 1
--------------------------------------- Ionic step 1776 -------------------------------------------
RANDOM_SEED = 599167370 226130 1
--------------------------------------- Ionic step 1777 -------------------------------------------
RANDOM_SEED = 599167370 226820 1
--------------------------------------- Ionic step 1778 -------------------------------------------
RANDOM_SEED = 599167370 227510 1
--------------------------------------- Ionic step 1779 -------------------------------------------
RANDOM_SEED = 599167370 228200 1
--------------------------------------- Ionic step 1780 -------------------------------------------
RANDOM_SEED = 599167370 228890 1
--------------------------------------- Ionic step 1781 -------------------------------------------
RANDOM_SEED = 599167370 229580 1
--------------------------------------- Ionic step 1782 -------------------------------------------
RANDOM_SEED = 599167370 230270 1
--------------------------------------- Ionic step 1783 -------------------------------------------
RANDOM_SEED = 599167370 230960 1
--------------------------------------- Ionic step 1784 -------------------------------------------
RANDOM_SEED = 599167370 231650 1
--------------------------------------- Ionic step 1785 -------------------------------------------
RANDOM_SEED = 599167370 232340 1
--------------------------------------- Ionic step 1786 -------------------------------------------
RANDOM_SEED = 599167370 233030 1
--------------------------------------- Ionic step 1787 -------------------------------------------
RANDOM_SEED = 599167370 233720 1
--------------------------------------- Ionic step 1788 -------------------------------------------
RANDOM_SEED = 599167370 234410 1
--------------------------------------- Ionic step 1789 -------------------------------------------
RANDOM_SEED = 599167370 235100 1
--------------------------------------- Ionic step 1790 -------------------------------------------
RANDOM_SEED = 599167370 235790 1
--------------------------------------- Ionic step 1791 -------------------------------------------
RANDOM_SEED = 599167370 236480 1
--------------------------------------- Ionic step 1792 -------------------------------------------
RANDOM_SEED = 599167370 237170 1
--------------------------------------- Ionic step 1793 -------------------------------------------
RANDOM_SEED = 599167370 237860 1
--------------------------------------- Ionic step 1794 -------------------------------------------
RANDOM_SEED = 599167370 238550 1
--------------------------------------- Ionic step 1795 -------------------------------------------
RANDOM_SEED = 599167370 239240 1
--------------------------------------- Ionic step 1796 -------------------------------------------
RANDOM_SEED = 599167370 239930 1
--------------------------------------- Ionic step 1797 -------------------------------------------
RANDOM_SEED = 599167370 240620 1
--------------------------------------- Ionic step 1798 -------------------------------------------
RANDOM_SEED = 599167370 241310 1
--------------------------------------- Ionic step 1799 -------------------------------------------
RANDOM_SEED = 599167370 242000 1
--------------------------------------- Ionic step 1800 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: -11.28051 5.64687 -20.62100 2.79761 -1.52820 1.30890
in kB -13.55111 6.78350 -24.77170 3.36073 -1.83581 1.57236
external pressure = -10.51 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 7.43 kB
total pressure = -3.08 kB
Total+kin. -5.937 14.597 -17.906 3.227 -0.980 0.845
volume of cell : 1333.72
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
4.58512 0.58624 0.96054 1.975738 -0.143951 1.221744
2.36213 0.69447 6.00855 0.364884 1.441444 -0.338037
4.01153 3.03640 2.60350 -0.997120 1.332615 -1.039623
1.52133 2.98190 4.13191 2.780004 1.001909 0.950112
4.90847 0.97760 7.71496 -1.429693 0.381862 -1.831952
2.36820 0.94338 12.55364 0.277253 1.672694 1.925612
4.15496 3.32025 9.40170 -1.260545 0.732832 -1.353372
1.69805 3.27653 10.82496 -0.964088 -0.335113 -1.218550
4.46319 5.56221 0.87900 1.090046 -1.685081 -1.112590
2.08881 5.45383 5.79251 -0.330714 -1.218734 0.688213
3.83898 7.86400 2.43205 0.659682 2.671675 -0.020168
1.48381 7.74793 4.06720 -0.698575 0.158906 1.391534
4.62369 5.60617 7.39625 -0.508801 1.382373 2.486673
2.24296 5.83357 12.43062 1.555306 -1.266749 -1.130061
3.83738 8.17152 8.88839 2.032435 -0.795197 0.787009
1.56041 8.14777 10.66273 -0.496565 -2.834732 -0.115512
9.87464 0.64470 1.12442 -1.470957 0.314376 -2.801549
7.51196 0.89656 6.12408 -0.385703 -0.078968 -0.686967
9.11426 3.07679 2.54607 0.912395 0.079011 0.489180
6.70747 3.12379 4.17578 -1.620388 2.493282 3.040098
10.04665 0.79743 7.73156 1.074613 2.362486 -1.093644
7.58458 1.06554 12.60996 -0.709433 -1.774588 0.329647
9.20324 3.28357 9.27036 -1.665072 0.206060 -0.637628
6.87777 3.38788 10.91278 -1.232382 -1.454467 -0.009405
9.61947 5.50138 0.77566 -0.184405 -3.991782 -0.591009
7.22308 5.74016 5.89244 -1.163942 -1.817347 0.210711
9.01201 7.86657 2.50439 -0.445155 1.345167 0.468987
6.50532 8.08877 4.23086 0.543167 -1.772464 -1.279038
9.78333 5.67689 7.52479 1.067610 0.325102 -1.679279
7.39330 6.03859 12.35046 -0.845093 -1.832733 1.733187
9.26918 8.07301 8.98476 -0.225963 1.337026 2.108892
6.71706 8.25508 10.58130 -0.056366 -0.301129 -2.354017
4.00741 4.67009 2.16463 0.969162 -0.672648 0.555181
2.28283 2.31420 5.54396 -1.374393 -0.706543 -1.917890
4.52487 2.14331 1.37322 0.539463 0.240794 -1.018551
1.57307 4.63439 4.51239 0.716340 -1.529775 -1.673018
2.38332 2.66875 2.68933 -0.587446 0.432302 2.295027
1.05973 0.24501 0.53217 -0.403123 -0.767474 -0.435475
3.78626 5.62270 13.03114 -1.645634 0.012480 -1.041112
4.31879 4.89319 8.91948 0.132406 1.070652 -1.496091
2.23754 2.50551 12.11066 0.584023 -1.119511 1.083174
4.66076 2.54449 8.08180 0.309997 -1.168173 -0.645155
2.06872 4.80243 11.02555 0.205178 4.076384 2.894946
2.52560 2.93315 9.48692 1.287046 -0.457378 -0.573325
1.32804 0.52977 7.29230 0.174859 -0.123090 -0.839904
3.64891 5.04846 6.19218 -0.211101 0.233235 0.557521
3.82178 9.49719 2.02276 0.162880 -1.315989 0.345468
2.03630 7.00749 5.47894 0.359243 1.683394 -1.595551
4.55359 7.12513 1.20589 -0.691729 -0.006516 -0.764411
1.48024 9.33978 4.47721 0.878296 0.973624 0.171407
2.28611 7.43266 2.64542 -1.076700 -0.127928 1.211017
0.81712 4.98356 0.24520 -0.194213 -0.416750 -0.152130
3.85645 0.77693 13.17663 -1.075726 -0.898545 -1.731645
3.88125 9.75039 8.60144 0.646254 1.359384 -0.754764
2.24034 7.40136 12.01372 -0.295273 0.544925 -1.102603
4.24939 7.33852 7.57589 0.964952 -2.904556 -0.997922
1.57248 9.70261 10.96660 0.469275 1.442442 0.112503
2.33673 7.77026 9.23580 -2.072368 0.028127 1.673900
0.90148 5.10907 6.84739 0.197814 -0.053355 1.399395
3.99671 0.60800 6.27168 0.537246 -0.398046 2.341153
9.32027 4.62737 2.14875 0.204836 1.136328 -0.849634
7.34570 2.37349 5.46288 1.095592 -0.376331 0.814605
9.64854 2.26691 1.23153 -0.290853 -0.624622 0.577910
6.80716 4.79421 4.61739 0.131883 -0.931644 -0.336245
7.52372 2.90189 2.88270 1.569280 -0.797153 -2.748183
6.07860 0.19472 0.38904 -0.368131 0.347985 -0.022573
8.88152 5.72969 12.89511 0.792205 -0.400644 0.774612
9.37426 4.87688 8.83323 0.417655 -0.840345 1.558885
7.59008 2.60784 12.19922 -0.233128 0.922350 -0.868686
9.60235 2.37200 7.99389 0.614163 -0.644396 -0.234163
7.06405 4.93735 11.19179 0.322528 2.075651 0.208538
7.51515 2.99345 9.45344 1.995525 0.497459 0.687318
6.49929 0.91527 7.40649 0.217989 -1.218574 -0.231903
8.63340 5.31992 6.48267 0.336585 -0.481882 -1.239698
9.20977 9.56999 2.16165 -0.273374 -2.369830 0.750000
7.10268 7.29524 5.56410 0.001896 1.192048 -0.944705
9.60075 6.98520 1.15488 -1.259878 5.099711 2.695244
6.53133 9.65269 4.51220 0.542919 1.246496 1.151192
7.36002 7.66567 2.85132 1.724612 0.364721 -0.134161
5.96309 5.29896 0.26341 0.699594 -0.171673 -0.500404
8.65216 0.17736 0.00945 1.815429 -0.216722 0.701047
9.49045 9.69192 8.73954 -0.524565 -1.097088 1.024395
7.47713 7.51783 11.78873 -0.485023 0.244684 0.874138
9.75327 7.30994 7.64340 0.357443 -0.314231 0.681936
6.75873 9.83204 10.90927 0.998461 1.797331 1.070923
7.71396 7.74514 9.27803 -2.150406 0.854844 0.498932
6.21990 5.42325 7.16217 -1.051064 0.057806 -0.429082
8.54552 10.04407 6.22547 -1.100205 0.143248 -0.773070
4.96328 2.65547 4.09120 -0.254587 2.626413 -0.464668
5.05719 2.98651 10.92657 1.093105 -1.521663 -0.444269
4.84820 7.49568 3.87829 -2.261375 0.187059 3.086404
4.92203 7.84186 10.39233 -0.579758 1.065677 0.441438
10.12287 2.69012 4.07675 -2.610463 0.046749 1.435823
10.25354 2.91366 10.68710 0.777107 -1.324943 2.766768
9.98791 7.58988 4.09517 -1.096579 -2.345013 -1.293344
10.12435 7.75950 10.62625 0.020423 -2.120604 -0.455945
10.09573 1.60388 4.37833 -0.381977 0.727515 -0.364270
4.50490 3.40617 4.81239 0.171220 -1.610702 0.164935
10.50007 1.80640 10.97330 -1.003969 1.267836 -1.235034
4.59251 3.65319 11.61096 -0.471017 0.532393 1.333384
9.78554 6.48587 4.32822 0.438512 0.887502 -0.454270
4.19613 7.85110 4.83753 1.331019 -0.681012 -1.727847
10.14518 6.58018 10.53707 -0.047010 1.771306 0.747548
4.34190 8.31431 11.26891 1.019127 -0.385495 -0.889473
4.87769 1.59016 4.09252 -0.430164 -0.946887 1.073325
9.62567 3.33748 4.97386 1.079724 -1.450473 -1.745139
4.92676 1.90239 11.22489 -0.063059 1.022342 -0.231313
9.95525 3.22531 11.74064 -0.410858 0.181087 -1.094036
4.86550 6.38610 3.97540 -0.040946 0.353591 -0.077817
9.54264 8.06050 4.98325 0.083734 0.474479 -0.234277
4.80383 6.79058 10.56001 -0.125370 -1.234556 0.122485
9.61283 8.07150 11.61127 0.512292 -0.385375 -1.657924
-----------------------------------------------------------------------------------
total drift: -0.000000 0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = -811.47997895 eV
ML energy without entropy= -811.47997895 ML energy(sigma->0) = -811.47997895
RANDOM_SEED = 599167370 242690 1
mean value of Nose-termostat : 1.000 mean value of : 552.458
mean temperature /<1/S> : 552.458
--------------------------------------- Ionic step 1801 -------------------------------------------
RANDOM_SEED = 599167370 243380 1
--------------------------------------- Ionic step 1802 -------------------------------------------
RANDOM_SEED = 599167370 244070 1
--------------------------------------- Ionic step 1803 -------------------------------------------
RANDOM_SEED = 599167370 244760 1
--------------------------------------- Ionic step 1804 -------------------------------------------
--------------------------------------------
Iteration 1804( 1) number of electron 512.0000187 magnetization
--------------------------------------------
Iteration 1804( 2) number of electron 512.0000187 magnetization
--------------------------------------------
Iteration 1804( 3) number of electron 512.0000187 magnetization
--------------------------------------------
Iteration 1804( 4) number of electron 511.9999972 magnetization
--------------------------------------------
Iteration 1804( 5) number of electron 511.9999976 magnetization
--------------------------------------------
Iteration 1804( 6) number of electron 511.9999978 magnetization
--------------------------------------------
Iteration 1804( 7) number of electron 511.9999978 magnetization
--------------------------------------------
Iteration 1804( 8) number of electron 511.9999978 magnetization
--------------------------------------------
Iteration 1804( 9) number of electron 511.9999978 magnetization
--------------------------------------------
Iteration 1804( 10) number of electron 511.9999978 magnetization
--------------------------------------------
Iteration 1804( 11) number of electron 511.9999978 magnetization
--------------------------------------------
Iteration 1804( 12) number of electron 511.9999978 magnetization
--------------------------------------------
Iteration 1804( 13) number of electron 511.9999978 magnetization
--------------------------------------------
Iteration 1804( 14) number of electron 511.9999978 magnetization
--------------------------------------------
Iteration 1804( 15) number of electron 511.9999978 magnetization
--------------------------------------------
Iteration 1804( 16) number of electron 511.9999978 magnetization
--------------------------------------------
Iteration 1804( 17) number of electron 511.9999978 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -1.0108741 14.2021937 -8.8954189 -2.8724993 -6.8152566 -2.2153495
in kB -1.2153460 17.0749053 -10.6947165 -3.4535266 -8.1937948 -2.6634535
external PRESSURE = 1.7216143 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.14 kB
total pressure = 8.87 kB
Total+kin. 4.436 26.195 -4.032 -3.247 -6.879 -2.770
energy-cutoff : 400.00
volume of cell : 1332.62
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.55955 0.54819 0.97216 1.439371 0.953137 -1.287368
2.39372 0.71120 5.99577 0.511010 1.175714 0.166182
4.00694 3.04906 2.58353 -1.916076 -2.427038 0.471033
1.48661 2.97776 4.13780 2.728161 0.741811 1.432248
4.86459 0.98466 7.72172 1.125322 -1.614907 -2.088699
2.33793 0.96108 12.61939 -0.975699 -1.360908 -2.041266
4.08368 3.35798 9.42913 1.616437 0.801675 -3.496471
1.66235 3.28463 10.81121 -0.038524 -0.060581 0.925710
4.46634 5.53940 0.87391 -0.498427 -2.922775 -1.117423
2.05543 5.45655 5.77443 0.420509 0.316881 2.479920
3.80244 7.94915 2.46922 1.198962 -0.883469 -0.357002
1.42653 7.72699 4.05219 1.588509 2.819852 0.170145
4.57847 5.59987 7.41018 1.324379 1.340837 -0.039343
2.28259 5.83814 12.43220 -1.380919 -0.616833 -0.957403
3.84632 8.14721 8.90222 0.297716 -1.113493 -0.581245
1.53449 8.11865 10.65792 -0.501542 0.599340 1.813087
9.86113 0.58680 1.14622 -2.033410 1.005265 -1.864204
7.49707 0.92088 6.08572 -1.483259 -0.058587 0.797560
9.12205 3.05752 2.55059 0.472697 0.216254 -0.566155
6.75021 3.10995 4.18842 -3.630263 4.033345 -0.335333
10.04152 0.77847 7.71510 1.251289 2.003588 -1.078617
7.59860 1.06987 12.63451 -0.967635 -1.545448 0.101761
9.16614 3.27309 9.22510 1.166344 1.817941 -1.019907
6.91718 3.37089 10.89225 -2.314862 0.775228 -0.526300
9.60925 5.46515 0.77573 -0.088713 0.360102 -1.318417
7.19878 5.73826 5.91564 -0.889388 -1.686733 -0.770852
8.99220 7.86471 2.48038 -0.567226 -0.982303 2.853874
6.55569 8.07797 4.18155 -0.904005 0.447181 3.072422
9.79600 5.67991 7.49466 -1.302213 0.352481 0.004050
7.39052 5.99343 12.32610 -0.723453 0.560136 4.018037
9.24827 8.15493 8.99755 0.104579 -3.685195 0.424293
6.68644 8.24532 10.52205 1.853697 -0.710523 -0.047216
4.03405 4.54254 2.12181 0.799510 3.119517 -0.764751
2.27052 2.30251 5.53344 -1.406536 -0.005419 -1.784943
4.47791 2.12032 1.34648 0.360541 -0.059061 -0.814524
1.53843 4.65799 4.54125 -0.326697 -2.995755 -2.966299
2.31330 2.67507 2.74543 1.038463 0.549668 0.941260
0.99505 0.28406 0.49503 -0.280928 -1.634122 1.429388
3.74878 5.63866 12.97983 1.320300 -0.206855 1.030254
4.28305 4.93047 8.83684 -0.495628 -1.039553 1.207831
2.18225 2.43496 12.15150 -0.075907 3.612466 -1.843875
4.70636 2.50207 8.07653 -1.122598 2.091225 1.858768
2.10883 4.89187 11.02638 -0.864396 -0.112661 1.842426
2.51760 2.97924 9.46646 -0.309168 -0.656357 -0.078280
1.37273 0.51566 7.28821 -1.259023 -0.171269 -0.080277
3.59266 5.01526 6.22708 -0.360163 0.577406 0.086975
3.74303 9.52164 2.00814 0.044110 -1.358407 0.848739
1.96404 7.03251 5.41150 1.338130 -0.367893 0.328852
4.47436 7.06023 1.21405 -1.039945 2.616677 1.035760
1.50963 9.38218 4.49067 0.573484 -0.967876 -1.162804
2.26407 7.35509 2.62670 -0.554160 0.797287 1.717684
0.80219 4.98472 0.26346 1.196712 -0.073522 -1.090881
3.79894 0.75113 13.12834 2.558476 -0.946517 0.788449
3.93129 9.73238 8.63084 0.383219 1.060948 -1.045866
2.24769 7.38452 11.95776 -0.219151 0.634034 -0.262355
4.30181 7.27486 7.53074 -0.366179 -0.494517 1.289401
1.49816 9.74399 10.93656 0.629671 -0.018338 1.166420
2.26744 7.84226 9.28575 1.574455 -0.460360 -1.624170
0.93631 5.13841 6.93984 1.506564 -0.311301 0.066440
4.03232 0.60104 6.28028 -0.217947 -0.294554 2.109212
9.32351 4.60641 2.07330 -0.308544 -0.424227 1.364628
7.30574 2.40508 5.43567 2.300151 -1.777233 3.184053
9.66728 2.23938 1.22523 -0.511823 -1.017251 1.514428
6.79083 4.77646 4.59636 0.443293 -0.223839 0.126803
7.51606 2.86684 2.82343 0.976792 -0.539085 -1.366185
6.10204 0.19983 0.43166 -1.142075 0.214830 0.219938
8.89723 5.75086 12.86473 0.729753 -0.692021 0.961399
9.35854 4.89462 8.84809 0.617609 -0.665516 0.396460
7.50359 2.62496 12.20692 0.519514 -0.047678 -0.238114
9.60299 2.36025 7.95926 0.680967 -0.811459 -0.296168
7.10352 4.97579 11.19327 -0.369826 -1.457959 -2.008531
7.57160 3.03490 9.40804 -0.761874 -0.152261 1.693782
6.51235 0.83169 7.40091 -0.763561 -0.554830 -0.394533
8.61308 5.29524 6.46068 1.520516 -0.646507 -0.749864
9.20465 9.41142 2.16496 0.127296 2.471924 -1.297535
7.16407 7.29941 5.55929 -0.376753 1.322529 -1.503667
9.55412 7.03481 1.20195 -0.634218 0.338192 0.307990
6.55894 9.70813 4.49016 0.135320 -1.232248 -0.417050
7.32788 7.70500 2.88076 3.451275 -0.590666 -2.926141
5.91846 5.22947 0.28669 2.362378 -0.265452 -1.680215
9.02817 0.75138 13.29082 1.100715 -0.415516 0.903903
9.44005 9.69686 8.78448 0.102246 2.200772 -0.937380
7.49025 7.52082 11.88137 -1.882314 1.383104 -1.896234
9.70946 7.30905 7.60832 0.098590 0.996574 1.727580
6.77600 9.82874 10.93819 0.790005 0.995293 0.506217
7.67904 7.74441 9.16919 -2.353266 1.187476 1.983161
6.22722 5.41426 7.17544 -2.442247 -0.009121 -0.163944
8.48433 10.07884 6.19513 1.223275 -0.139624 0.273364
4.92629 2.64351 4.09823 0.937270 1.790081 -0.275468
5.04872 3.07163 10.91975 0.274043 -1.828547 0.853079
4.87709 7.52160 3.94639 -2.026079 -2.356314 -1.600649
4.89184 7.84970 10.40246 0.540315 -0.595252 -0.210884
10.08056 2.63866 4.08000 -0.437647 -0.434561 -1.319599
10.20983 2.87786 10.66678 -0.257007 -0.329822 -0.574381
10.02600 7.61676 4.10835 -3.663065 0.545280 -2.611808
10.17174 7.69476 10.54428 -0.175376 1.592197 -2.646158
9.98812 1.60510 4.39910 -0.069881 -0.500429 -0.226116
4.46821 3.13404 4.97248 0.114634 -0.243990 -0.019812
10.11669 1.73519 10.61769 0.462026 1.248959 0.915870
4.52185 3.63103 11.73804 0.719617 -0.379627 -0.207149
10.01218 6.58205 4.20883 -0.476925 -2.532065 0.508472
4.22836 7.65807 4.77864 -0.400317 0.536164 1.352544
10.02573 6.70394 10.70201 0.342478 -3.970314 -0.480433
4.44557 8.23847 11.32264 -0.117529 0.505094 0.005265
5.01946 1.59857 4.24800 -0.463361 -1.423810 0.197355
9.76190 3.21118 4.90203 -1.109831 1.028446 1.424894
4.93993 1.91965 11.15246 -0.000486 1.865611 -0.339697
9.79197 3.37646 11.54569 -0.396383 -0.521395 0.475579
4.82059 6.33513 3.83754 0.490959 1.986486 0.120464
9.54084 8.05795 4.99573 0.237844 0.022085 -0.303245
4.80626 6.78376 10.56705 0.044278 -0.915027 -0.023472
9.63682 7.86228 11.40493 -1.570775 1.969518 2.244623
-----------------------------------------------------------------------------------
total drift: -0.059426 0.043831 0.013352
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.1072926141 eV
energy without entropy= -811.1768078262 energy(sigma->0) = -811.13046435
d Force = 0.4318149E-01[-0.161E+02, 0.162E+02] d Energy =-0.3422654E-01 0.774E-01
d Force =-0.4482917E+02[ 0.333E+01,-0.930E+02] d Ewald =-0.2563647E+02-0.192E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 245450 1
maximum distance moved by ions : 0.18E-01
--------------------------------------- Ionic step 1805 -------------------------------------------
RANDOM_SEED = 599167370 246140 1
--------------------------------------- Ionic step 1806 -------------------------------------------
RANDOM_SEED = 599167370 246830 1
--------------------------------------- Ionic step 1807 -------------------------------------------
RANDOM_SEED = 599167370 247520 1
--------------------------------------- Ionic step 1808 -------------------------------------------
RANDOM_SEED = 599167370 248210 1
--------------------------------------- Ionic step 1809 -------------------------------------------
RANDOM_SEED = 599167370 248900 1
--------------------------------------- Ionic step 1810 -------------------------------------------
RANDOM_SEED = 599167370 249590 1
--------------------------------------- Ionic step 1811 -------------------------------------------
RANDOM_SEED = 599167370 250280 1
--------------------------------------- Ionic step 1812 -------------------------------------------
RANDOM_SEED = 599167370 250970 1
--------------------------------------- Ionic step 1813 -------------------------------------------
RANDOM_SEED = 599167370 251660 1
--------------------------------------- Ionic step 1814 -------------------------------------------
RANDOM_SEED = 599167370 252350 1
--------------------------------------- Ionic step 1815 -------------------------------------------
RANDOM_SEED = 599167370 253040 1
--------------------------------------- Ionic step 1816 -------------------------------------------
RANDOM_SEED = 599167370 253730 1
--------------------------------------- Ionic step 1817 -------------------------------------------
RANDOM_SEED = 599167370 254420 1
--------------------------------------- Ionic step 1818 -------------------------------------------
RANDOM_SEED = 599167370 255110 1
--------------------------------------- Ionic step 1819 -------------------------------------------
RANDOM_SEED = 599167370 255800 1
--------------------------------------- Ionic step 1820 -------------------------------------------
RANDOM_SEED = 599167370 256490 1
--------------------------------------- Ionic step 1821 -------------------------------------------
RANDOM_SEED = 599167370 257180 1
--------------------------------------- Ionic step 1822 -------------------------------------------
RANDOM_SEED = 599167370 257870 1
--------------------------------------- Ionic step 1823 -------------------------------------------
RANDOM_SEED = 599167370 258560 1
--------------------------------------- Ionic step 1824 -------------------------------------------
RANDOM_SEED = 599167370 259250 1
--------------------------------------- Ionic step 1825 -------------------------------------------
RANDOM_SEED = 599167370 259940 1
--------------------------------------- Ionic step 1826 -------------------------------------------
RANDOM_SEED = 599167370 260630 1
--------------------------------------- Ionic step 1827 -------------------------------------------
RANDOM_SEED = 599167370 261320 1
--------------------------------------- Ionic step 1828 -------------------------------------------
RANDOM_SEED = 599167370 262010 1
--------------------------------------- Ionic step 1829 -------------------------------------------
RANDOM_SEED = 599167370 262700 1
--------------------------------------- Ionic step 1830 -------------------------------------------
RANDOM_SEED = 599167370 263390 1
--------------------------------------- Ionic step 1831 -------------------------------------------
--------------------------------------------
Iteration 1831( 1) number of electron 511.9999978 magnetization
--------------------------------------------
Iteration 1831( 2) number of electron 511.9999978 magnetization
--------------------------------------------
Iteration 1831( 3) number of electron 511.9999978 magnetization
--------------------------------------------
Iteration 1831( 4) number of electron 511.9999998 magnetization
--------------------------------------------
Iteration 1831( 5) number of electron 511.9999996 magnetization
--------------------------------------------
Iteration 1831( 6) number of electron 511.9999994 magnetization
--------------------------------------------
Iteration 1831( 7) number of electron 511.9999994 magnetization
--------------------------------------------
Iteration 1831( 8) number of electron 511.9999995 magnetization
--------------------------------------------
Iteration 1831( 9) number of electron 511.9999995 magnetization
--------------------------------------------
Iteration 1831( 10) number of electron 511.9999994 magnetization
--------------------------------------------
Iteration 1831( 11) number of electron 511.9999995 magnetization
--------------------------------------------
Iteration 1831( 12) number of electron 511.9999995 magnetization
--------------------------------------------
Iteration 1831( 13) number of electron 511.9999995 magnetization
--------------------------------------------
Iteration 1831( 14) number of electron 511.9999995 magnetization
--------------------------------------------
Iteration 1831( 15) number of electron 511.9999995 magnetization
--------------------------------------------
Iteration 1831( 16) number of electron 511.9999995 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -20.4377206 -17.9047004 6.5033566 7.8496962 0.9080941 1.2078148
in kB -24.7341560 -21.6686420 7.8704979 9.4998661 1.0989944 1.4617227
external PRESSURE = -12.8441001 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.61 kB
total pressure = -5.24 kB
Total+kin. -18.277 -14.216 16.777 8.914 0.831 2.346
energy-cutoff : 400.00
volume of cell : 1323.87
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.46063 0.41719 1.00315 1.394582 2.483640 -1.098082
2.28268 0.70483 5.88639 0.760697 0.229215 2.743926
3.98975 2.96779 2.64044 -0.721172 0.803494 -2.324119
1.46820 3.11769 4.18925 0.822826 0.201160 1.313260
4.94021 0.95930 7.58561 -0.198367 -0.411442 0.837760
2.33117 0.99753 12.50538 2.671451 0.085393 -1.159256
4.03185 3.43951 9.17293 0.309842 -1.567631 -0.934074
1.67275 3.37690 10.72444 -1.055290 0.344609 1.631247
4.49204 5.45700 0.84225 1.391531 -0.477791 -0.349449
2.02839 5.57039 5.81877 -0.016211 -0.327936 0.772262
3.77211 7.78984 2.45581 -0.316776 1.114495 -0.451928
1.34772 7.85440 4.12440 -0.937154 -1.863896 -1.719548
4.58257 5.61473 7.36668 -1.338392 1.020101 -0.060274
2.31108 5.87113 12.30154 0.166997 -0.200720 0.313039
3.89062 8.11248 8.96303 0.020417 1.197065 -0.122089
1.35019 8.05999 10.62352 0.315102 1.405312 0.268521
9.79433 0.63913 0.99288 0.441340 -0.714044 -0.388109
7.52687 0.83531 5.85006 2.095500 -0.000235 6.148050
9.16163 3.09305 2.60107 -1.298457 -0.983735 -0.551735
6.69251 3.04447 4.25621 0.013881 3.544738 -0.682656
10.04852 0.85611 7.69907 -0.321690 2.800551 -3.227426
7.37662 1.07064 12.73706 1.697276 1.838685 0.165923
9.17003 3.32513 9.27014 1.939504 0.592458 -0.761008
6.73654 3.41095 10.79836 1.754567 0.810348 1.430242
9.60434 5.49316 0.67313 2.735227 -0.487530 1.168820
7.20445 5.66334 5.84004 1.345922 -0.289980 0.046877
8.91384 7.87428 2.49299 1.778991 0.269115 -1.306351
6.39740 7.96490 4.13279 2.361484 -0.737081 0.576113
9.73555 5.65467 7.49485 2.157893 3.430436 -5.170667
7.29433 6.02708 12.27861 1.301002 -0.149595 0.855284
9.05991 8.12422 8.96992 -1.553265 -0.930422 -0.391090
6.54560 8.33392 10.55011 -0.634215 2.745700 1.682395
4.28082 4.53161 2.15139 -0.011265 0.296277 0.196404
2.09964 2.24029 5.43488 0.659686 0.200906 0.096532
4.19910 2.01435 1.29802 -0.101912 0.554277 1.263134
1.52000 4.71427 4.55322 -0.132694 -0.242893 -0.151282
2.36757 2.92052 2.88342 0.171333 -0.487133 -0.458955
1.07441 0.21984 0.47135 -1.550296 -0.153711 1.495909
3.82666 5.59262 12.93332 -1.620950 -0.220709 -1.620862
3.99386 4.97561 8.75694 0.820207 0.901548 -0.873664
2.23005 2.57246 12.07472 0.597740 -0.021370 -0.539535
4.71770 2.57123 7.92817 -0.165362 -0.742895 0.016503
1.99248 5.02334 10.91934 0.316820 -0.993181 0.533503
2.47523 2.95175 9.38658 0.031240 -0.302429 -0.237092
1.25023 0.40167 7.17631 2.643396 0.450071 -1.849833
3.56012 5.10751 6.12848 1.323876 0.471757 0.953805
3.99502 9.37881 2.03711 -1.289846 -1.509311 1.966681
2.02651 7.12586 5.38893 0.504427 0.001553 0.568506
4.29951 7.07941 1.03490 -0.176679 -0.705735 1.577123
1.56233 9.40581 4.27957 0.123082 2.356855 0.540779
2.16640 7.57807 2.68388 -0.221021 -0.749170 0.609874
0.88959 4.96664 0.12990 -1.924096 -0.332103 1.448046
4.02718 0.67449 12.88241 -2.834856 -0.404870 -0.208850
4.22999 9.71423 8.56115 -0.605195 -0.543784 0.347589
1.99083 7.42950 11.97131 1.243159 -0.148059 0.206515
4.33545 7.23310 7.67032 0.348659 -0.935195 -0.951897
1.37353 9.71275 10.93493 0.125251 -0.291234 -0.217264
2.30221 7.86170 9.32302 0.064720 0.017946 -0.558796
1.12731 5.34042 7.15826 -1.844203 -0.205113 0.224128
3.86769 0.47023 6.45958 -1.452654 0.288241 -1.036017
9.46828 4.59057 2.07590 -0.790441 1.027636 -0.789522
7.48938 2.39112 5.48400 0.030758 -0.238384 0.951664
9.61148 2.21667 1.25237 -0.162057 0.542227 1.373031
6.80436 4.74996 4.57134 -0.049117 -1.666047 -1.015836
7.51358 2.60834 2.94283 1.993288 1.029906 -1.521430
6.06411 0.32052 0.72893 0.936103 -0.407469 -1.397566
8.95577 5.80990 12.71850 -2.874013 -0.711609 -0.944162
9.24489 4.92964 8.71582 -0.636642 -3.230406 4.580490
7.34251 2.68517 12.21790 -0.599572 -0.026239 -0.940101
9.77754 2.47826 8.02182 0.164563 -1.513558 -0.390315
7.01264 5.08099 10.93152 0.059023 0.297743 1.720466
7.62557 3.08974 9.44883 -2.397694 -0.887039 0.688849
6.47442 0.59785 7.16614 0.609547 0.657487 -1.438482
8.79551 5.22595 6.18674 -0.864706 0.384582 0.337070
9.27305 9.41577 1.95535 -0.975911 -0.562274 1.435493
7.10091 7.27208 5.51616 -0.682498 -0.185543 -0.704972
9.54399 7.04468 1.13006 -1.094039 0.530847 1.538084
6.63215 9.58927 4.34873 -1.008515 -2.220391 -2.814288
7.37726 7.44774 2.88779 -0.627232 0.870073 -0.555799
6.05781 5.12995 0.35743 0.026564 0.577590 -1.205684
8.59618 0.19226 0.00642 -0.793795 -0.035484 -0.852037
9.48837 9.62612 8.55348 -0.941931 -1.250683 3.770505
7.19842 7.63816 11.88869 0.164584 -1.667008 0.477417
9.45175 7.30188 7.60043 -0.000741 -1.065385 0.854299
6.69864 9.99463 10.97891 -0.563190 -1.993049 -0.795441
7.34759 8.06010 9.21374 2.539181 -0.165933 -1.434361
6.13250 5.27590 7.01921 -0.335671 0.209541 0.481864
8.62772 10.07293 6.09066 -2.794004 0.967087 -1.055407
4.92783 2.72205 4.14825 0.616197 -1.805950 0.309460
5.00548 3.08990 10.63859 0.288436 -0.961483 -1.286893
4.72503 7.36026 3.98815 -0.841571 -0.420741 0.421788
4.85965 7.69485 10.45211 0.604920 -0.252148 0.280638
10.05802 2.74864 4.18730 -2.328327 -0.488546 -1.448762
10.12065 3.02327 10.81516 0.685907 0.057205 -0.105969
9.83592 7.53750 4.06832 0.220045 -1.515450 -2.156948
9.90848 7.59204 10.51312 -0.630223 -1.168229 -0.038761
9.87344 1.64765 4.17378 0.463219 0.369309 0.555009
4.54364 3.23706 5.01719 -0.651764 0.260828 0.360406
10.24996 1.90971 11.18230 -0.900701 2.022862 -0.744664
4.49016 3.43637 11.49526 -0.528792 -0.154251 1.421028
9.60863 6.42393 4.08225 0.819845 0.725919 0.163195
4.26845 7.56927 5.03103 0.186432 -0.203040 -1.687705
9.73525 6.50169 10.91634 0.613004 1.841631 -1.294837
4.34471 7.91831 11.40945 0.203365 -0.210200 -0.384855
4.89021 1.62780 4.34619 -0.324108 0.140621 0.113332
9.48747 3.25247 5.00393 0.489579 -0.366329 -0.344958
5.08979 1.99391 10.48227 -0.605680 -0.230091 0.859946
9.59312 3.72536 11.52490 0.719191 -0.911523 0.107096
4.83233 6.24903 3.85395 0.042731 0.468858 0.436794
9.23288 7.89391 4.86184 -0.371080 0.852301 1.200351
5.30495 6.66376 10.45205 -1.227713 -0.026714 -0.093628
9.37824 8.15706 11.28229 0.012637 0.429594 0.387540
-----------------------------------------------------------------------------------
total drift: 0.015001 0.047661 -0.020726
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.4879673915 eV
energy without entropy= -811.5648602155 energy(sigma->0) = -811.51359833
d Force = 0.1899516E+00[-0.167E+02, 0.171E+02] d Energy = 0.3806748E+00-0.191E+00
d Force = 0.1488711E+03[ 0.197E+03, 0.101E+03] d Ewald = 0.1932867E+03-0.444E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 264080 1
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 1832 -------------------------------------------
RANDOM_SEED = 599167370 264770 1
--------------------------------------- Ionic step 1833 -------------------------------------------
RANDOM_SEED = 599167370 265460 1
--------------------------------------- Ionic step 1834 -------------------------------------------
RANDOM_SEED = 599167370 266150 1
--------------------------------------- Ionic step 1835 -------------------------------------------
RANDOM_SEED = 599167370 266840 1
--------------------------------------- Ionic step 1836 -------------------------------------------
RANDOM_SEED = 599167370 267530 1
--------------------------------------- Ionic step 1837 -------------------------------------------
RANDOM_SEED = 599167370 268220 1
--------------------------------------- Ionic step 1838 -------------------------------------------
RANDOM_SEED = 599167370 268910 1
--------------------------------------- Ionic step 1839 -------------------------------------------
RANDOM_SEED = 599167370 269600 1
--------------------------------------- Ionic step 1840 -------------------------------------------
RANDOM_SEED = 599167370 270290 1
--------------------------------------- Ionic step 1841 -------------------------------------------
RANDOM_SEED = 599167370 270980 1
--------------------------------------- Ionic step 1842 -------------------------------------------
RANDOM_SEED = 599167370 271670 1
--------------------------------------- Ionic step 1843 -------------------------------------------
RANDOM_SEED = 599167370 272360 1
--------------------------------------- Ionic step 1844 -------------------------------------------
--------------------------------------------
Iteration 1844( 1) number of electron 511.9999995 magnetization
--------------------------------------------
Iteration 1844( 2) number of electron 511.9999995 magnetization
--------------------------------------------
Iteration 1844( 3) number of electron 511.9999995 magnetization
--------------------------------------------
Iteration 1844( 4) number of electron 512.0000015 magnetization
--------------------------------------------
Iteration 1844( 5) number of electron 512.0000015 magnetization
--------------------------------------------
Iteration 1844( 6) number of electron 512.0000014 magnetization
--------------------------------------------
Iteration 1844( 7) number of electron 512.0000013 magnetization
--------------------------------------------
Iteration 1844( 8) number of electron 512.0000014 magnetization
--------------------------------------------
Iteration 1844( 9) number of electron 512.0000014 magnetization
--------------------------------------------
Iteration 1844( 10) number of electron 512.0000014 magnetization
--------------------------------------------
Iteration 1844( 11) number of electron 512.0000014 magnetization
--------------------------------------------
Iteration 1844( 12) number of electron 512.0000014 magnetization
--------------------------------------------
Iteration 1844( 13) number of electron 512.0000014 magnetization
--------------------------------------------
Iteration 1844( 14) number of electron 512.0000014 magnetization
--------------------------------------------
Iteration 1844( 15) number of electron 512.0000014 magnetization
--------------------------------------------
Iteration 1844( 16) number of electron 512.0000014 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 6.4066816 -4.1561325 -7.2853822 -7.9919318 6.7092741 4.6706627
in kB 7.7762148 -5.0445739 -8.8427520 -9.7003381 8.1434913 5.6690934
external PRESSURE = -2.0370370 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.70 kB
total pressure = 5.66 kB
Total+kin. 13.993 2.956 0.033 -9.367 6.625 6.125
energy-cutoff : 400.00
volume of cell : 1320.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.53272 0.53945 0.97351 -0.267554 -2.243810 1.263549
2.30596 0.84288 5.97571 0.194994 -1.484335 -1.251616
3.86833 2.97757 2.63182 -0.176184 1.561251 -1.549013
1.46783 3.05516 4.10523 0.063274 1.724218 0.698568
4.88669 0.82658 7.57013 0.037537 1.379763 0.406929
2.40426 0.95579 12.44747 -0.363556 1.354385 2.019584
4.03494 3.30636 9.14729 -0.490427 0.179983 -1.574890
1.65649 3.33192 10.84923 0.547256 0.035962 0.530912
4.53929 5.37565 0.82454 0.641311 1.375910 -2.017317
2.02281 5.57045 5.73327 -1.094067 2.288003 1.556839
3.77346 7.82026 2.34887 0.384735 0.219194 -0.426205
1.34947 7.87457 4.05309 3.052736 2.940801 -1.499812
4.61119 5.70982 7.31527 -1.304072 -0.862170 0.583802
2.37118 5.92978 12.33216 -1.439424 -0.365053 0.945362
3.93377 8.17583 8.94319 0.903469 -0.404865 0.781220
1.30308 8.17145 10.59141 2.712032 1.439476 0.014462
9.81076 0.66575 0.98229 -0.619381 -3.111193 -0.313123
7.52302 0.74954 5.94410 0.341824 1.647326 -0.623184
9.15420 3.05061 2.52313 0.953046 1.179846 -1.065424
6.74944 3.10439 4.25107 0.030292 -1.694567 -1.746168
10.06539 0.95702 7.65242 -2.410814 -0.376829 2.158803
7.43545 1.22392 12.77654 -0.967180 -3.781980 1.238406
9.12608 3.41137 9.28808 1.290538 -0.656902 -2.059963
6.81912 3.43383 10.82548 -2.730259 -2.042619 0.557880
9.59969 5.47884 0.65205 0.059027 -1.519690 0.717062
7.25071 5.53850 5.75597 0.555341 2.462520 1.554487
8.87886 7.87874 2.42314 -0.249825 0.807557 1.273960
6.45840 7.85847 4.13732 -0.340758 -0.475571 -0.536017
9.72652 5.76720 7.47971 -1.211871 -1.141696 -1.343165
7.36615 6.06872 12.24103 -1.286474 -1.265700 0.595240
8.97035 8.20267 8.96488 0.631944 3.813076 1.675000
6.55431 8.49274 10.59706 0.609554 -0.873215 0.518778
4.18954 4.60788 2.17452 0.525657 -1.971619 0.816960
2.24546 2.33536 5.32952 0.221708 -0.510922 1.199127
4.08947 1.98081 1.35520 -0.247856 3.120606 0.606178
1.71754 4.69620 4.48444 -1.723621 -1.855815 -1.568534
2.18907 3.09191 2.66993 1.453795 -1.355056 0.047516
1.01606 0.10317 0.40153 -0.074685 -0.200610 0.168253
3.83233 5.42027 12.86464 0.183070 0.828081 0.242330
4.00283 4.88906 8.63626 1.175718 -0.180897 -0.053930
2.33502 2.56340 12.19235 -0.833058 0.499489 -1.491872
4.60751 2.38096 7.90402 -0.342860 1.131982 0.279055
1.97555 4.94141 11.09901 0.207415 -0.102649 -0.952081
2.48405 2.78504 9.47264 -0.970200 1.053268 0.953992
1.27636 0.50758 7.22505 3.838799 0.135278 -2.307084
3.47178 5.21140 6.19428 3.500497 0.064225 0.913131
3.91955 9.43109 2.04362 -0.437596 -0.734358 -0.698624
1.98108 7.18843 5.36178 0.292411 -1.386978 0.915447
4.21527 6.99290 0.98826 0.014868 -0.543643 0.300239
1.70878 9.53434 4.27685 -1.428964 -0.759097 0.556561
2.19957 7.56705 2.65846 -1.071902 -0.546906 0.648774
0.86378 4.98023 0.18632 0.359970 0.579734 -0.095265
3.92886 0.69475 12.94935 0.441442 -1.055620 0.062599
4.25688 9.73548 8.59285 -0.383278 -0.263609 -0.236901
2.07729 7.54647 11.97794 0.159579 -1.046836 -1.009882
4.38853 7.31118 7.62608 0.366047 -0.765998 -0.451795
1.34852 9.85488 10.81735 0.107199 -2.102659 -1.061150
2.36923 7.95128 9.25030 -2.341080 -0.172684 1.384892
0.99546 5.37925 7.01697 0.249715 -0.034459 -0.007413
3.85071 0.51020 6.36972 0.224649 -0.586722 0.690947
9.17470 4.58608 1.96102 0.675552 -0.205124 -0.122220
7.58394 2.37268 5.49897 -1.358155 -0.274483 -0.716954
9.69589 2.20681 1.20839 -0.044221 1.882297 1.196060
6.77541 4.76143 4.47445 -0.239358 -2.331551 -1.609417
7.63848 2.76066 2.82751 -3.680497 -0.206558 1.699242
6.10129 0.33177 0.76959 0.919297 0.144973 -1.687455
8.87938 5.79330 12.67454 1.177809 -0.200628 0.130459
9.27347 4.99601 8.82954 0.266161 -0.728254 0.036813
7.23898 2.65683 12.31678 -0.328061 5.494584 -2.893843
9.76485 2.47245 8.02886 -0.639248 2.243954 0.974108
6.99422 5.03078 10.98912 0.517272 0.942354 0.721535
7.56446 2.94195 9.42162 0.082349 0.433948 1.085353
6.43103 0.71738 7.12684 0.447487 -0.962643 -0.177093
8.76864 5.19569 6.22203 0.165962 0.228330 0.338787
9.06865 9.46254 1.96557 -0.071473 -0.309863 0.029450
7.09229 7.17143 5.50822 0.085734 0.095269 -0.674932
9.38542 6.92102 1.26098 0.345411 1.423033 -1.028127
6.60663 9.52640 4.26221 0.268931 -0.566551 0.942181
7.34999 7.35233 2.85709 0.938220 1.054679 -0.641270
6.12176 5.25573 0.27806 -1.979225 -0.992380 1.145231
8.51323 0.25526 0.03831 2.756016 -0.297733 0.262703
9.51574 9.86689 8.74298 -1.580797 -2.622457 -0.924786
7.01157 7.57483 11.91577 1.267246 1.495230 -0.997528
9.27488 7.28827 7.74199 0.933071 -0.492485 -2.356418
6.67744 10.03401 11.04271 -0.280601 -0.309687 -0.392075
7.37836 8.15296 9.22054 -0.244794 0.475182 0.297543
6.16625 5.30993 6.92730 -1.911130 -0.317637 1.315071
9.08558 0.52409 6.40900 -0.813410 -0.884444 0.334738
4.89386 2.50465 4.11115 -0.251028 1.741814 1.564225
4.98174 2.91918 10.59504 0.843214 -0.059252 2.828563
4.73041 7.24352 3.81094 -0.822205 1.912293 2.128903
4.97516 7.73833 10.42806 -2.577882 1.545935 -1.237416
10.00945 2.64452 4.08786 0.533502 -2.246202 -1.248135
10.02118 3.24889 10.85433 0.375321 0.276374 0.812530
9.91916 7.62538 3.94681 -2.384203 2.570737 -0.324269
9.91051 7.59268 10.39871 -1.799250 4.220346 2.842867
9.85467 1.44433 4.12629 0.673649 2.573384 0.079994
4.60474 3.33284 4.91275 -0.162366 -1.461642 -1.051642
9.92930 2.20692 11.17510 -0.195060 -0.316424 0.071021
4.38845 3.34208 11.53590 1.246606 -0.994880 -1.590332
9.85130 6.63616 4.17522 -0.223673 -3.429789 0.464625
4.14833 7.87437 4.64156 0.899703 -1.244724 -1.096285
-0.01609 6.52233 10.18838 1.038503 -5.037785 -0.929699
4.43648 8.12263 11.29971 -0.304617 -0.239928 0.291643
4.43921 1.51173 4.49324 1.509984 1.293711 -0.494596
9.59784 3.10172 4.96175 -0.747359 0.263946 0.652786
4.90391 1.75728 10.57195 0.247339 1.659242 0.415290
9.47303 3.88955 11.63968 1.183491 -0.655920 -0.856408
4.52270 6.16759 4.03697 0.383113 0.749716 -0.205517
9.51461 8.08335 4.87954 -0.205221 0.185363 -0.508485
5.02537 6.68049 10.44848 0.210742 -1.316299 0.266427
9.33209 7.53361 11.43429 1.350550 0.442384 -2.113902
-----------------------------------------------------------------------------------
total drift: 0.022905 -0.011643 -0.014240
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.1598875883 eV
energy without entropy= -810.2544530813 energy(sigma->0) = -810.19140942
d Force =-0.6975485E+00[-0.171E+02, 0.157E+02] d Energy =-0.1328080E+01 0.631E+00
d Force =-0.2791919E+02[-0.563E+02, 0.487E+00] d Ewald =-0.1310137E+02-0.148E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 273050 1
maximum distance moved by ions : 0.17E-01
--------------------------------------- Ionic step 1845 -------------------------------------------
RANDOM_SEED = 599167370 273740 1
--------------------------------------- Ionic step 1846 -------------------------------------------
RANDOM_SEED = 599167370 274430 1
--------------------------------------- Ionic step 1847 -------------------------------------------
RANDOM_SEED = 599167370 275120 1
--------------------------------------- Ionic step 1848 -------------------------------------------
RANDOM_SEED = 599167370 275810 1
--------------------------------------- Ionic step 1849 -------------------------------------------
RANDOM_SEED = 599167370 276500 1
--------------------------------------- Ionic step 1850 -------------------------------------------
RANDOM_SEED = 599167370 277190 1
--------------------------------------- Ionic step 1851 -------------------------------------------
RANDOM_SEED = 599167370 277880 1
--------------------------------------- Ionic step 1852 -------------------------------------------
RANDOM_SEED = 599167370 278570 1
--------------------------------------- Ionic step 1853 -------------------------------------------
RANDOM_SEED = 599167370 279260 1
--------------------------------------- Ionic step 1854 -------------------------------------------
--------------------------------------------
Iteration 1854( 1) number of electron 512.0000014 magnetization
--------------------------------------------
Iteration 1854( 2) number of electron 512.0000014 magnetization
--------------------------------------------
Iteration 1854( 3) number of electron 512.0000014 magnetization
--------------------------------------------
Iteration 1854( 4) number of electron 511.9999968 magnetization
--------------------------------------------
Iteration 1854( 5) number of electron 511.9999968 magnetization
--------------------------------------------
Iteration 1854( 6) number of electron 511.9999970 magnetization
--------------------------------------------
Iteration 1854( 7) number of electron 511.9999970 magnetization
--------------------------------------------
Iteration 1854( 8) number of electron 511.9999970 magnetization
--------------------------------------------
Iteration 1854( 9) number of electron 511.9999970 magnetization
--------------------------------------------
Iteration 1854( 10) number of electron 511.9999970 magnetization
--------------------------------------------
Iteration 1854( 11) number of electron 511.9999970 magnetization
--------------------------------------------
Iteration 1854( 12) number of electron 511.9999970 magnetization
--------------------------------------------
Iteration 1854( 13) number of electron 511.9999970 magnetization
--------------------------------------------
Iteration 1854( 14) number of electron 511.9999970 magnetization
--------------------------------------------
Iteration 1854( 15) number of electron 511.9999970 magnetization
--------------------------------------------
Iteration 1854( 16) number of electron 511.9999970 magnetization
--------------------------------------------
Iteration 1854( 17) number of electron 511.9999970 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 2.5286992 15.0345043 4.5400947 9.7551071 11.4848893 -5.4004383
in kB 3.0762159 18.2897917 5.5231210 11.8672936 13.9716102 -6.5697472
external PRESSURE = 8.9630429 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.82 kB
total pressure = 15.78 kB
Total+kin. 9.292 24.528 13.523 11.754 13.885 -7.416
energy-cutoff : 400.00
volume of cell : 1317.02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.54774 0.52485 1.04824 -1.727968 0.995672 -1.014823
2.37444 0.81858 5.94405 -1.276299 0.450701 1.254985
3.82076 3.08534 2.48232 1.951352 0.456845 2.436887
1.53493 3.12094 4.09394 -1.117721 -0.907477 0.505184
4.84138 0.84311 7.54339 1.752987 0.516766 1.352725
2.36159 1.04082 12.47177 1.870607 -2.709665 -0.049391
3.98249 3.25495 9.16537 -0.311658 0.945647 0.304520
1.61366 3.38637 10.92955 1.456370 -3.491346 -2.374288
4.53871 5.38224 0.78824 -0.987150 1.447811 0.417035
2.00332 5.57695 5.77943 2.032070 -1.001500 -2.703070
3.80620 7.82627 2.22961 -0.146198 -0.623912 1.967281
1.42716 7.97675 3.96870 0.169620 -1.223862 -0.019891
4.55663 5.70396 7.34060 0.872136 -0.354814 1.340427
2.32039 5.83077 12.39864 1.829140 1.381565 -2.507719
3.98279 8.14399 8.90860 -1.500998 1.161671 0.446591
1.43462 8.17863 10.56689 1.027039 -1.090234 0.938614
9.83162 0.58618 0.99640 -0.384350 1.941304 0.444831
7.43855 0.78748 5.91714 1.288208 0.062323 -2.753298
9.09935 3.07266 2.48249 -2.071505 1.227820 -0.251955
6.66166 3.11346 4.12855 -1.342055 -0.170642 2.005245
9.93715 1.02833 7.65886 2.373195 -2.824933 -1.589238
7.49210 1.13562 12.73911 -3.873631 3.990744 -1.090949
9.18155 3.38995 9.28962 -0.126278 3.240883 1.843853
6.71315 3.40477 10.77428 1.126614 0.620670 1.258357
9.55411 5.49903 0.68268 0.810999 -0.523321 -1.384658
7.19995 5.58329 5.77842 -0.559449 0.614333 -0.797362
8.86533 7.96163 2.48161 1.300652 0.176452 -0.837832
6.51721 7.88805 4.08332 -2.850100 -0.222530 -0.329890
9.63473 5.82896 7.41978 1.319306 1.099053 2.160024
7.35173 5.94632 12.25374 1.337210 -0.783438 2.866148
8.96627 8.39761 9.04161 0.885306 -4.123955 -0.061515
6.54037 8.42898 10.67713 -0.777545 -1.167565 -0.729602
4.20752 4.67043 2.25360 0.166143 0.520425 -2.015299
2.33821 2.32232 5.31627 -0.693313 0.185356 0.153250
4.06650 2.07296 1.28809 1.428045 -0.580970 -1.032930
1.72879 4.70009 4.32935 -0.248468 1.459037 2.541799
2.22456 2.96322 2.63699 -0.728689 -0.626830 0.257478
0.60721 9.71802 0.03259 -1.934302 -0.076291 1.087427
3.91308 5.43312 12.80857 -1.629179 0.082825 0.054109
4.17896 4.85834 8.70777 -0.027656 0.081724 -0.283946
2.30687 2.57311 12.17795 -0.419828 1.515346 -0.245137
4.54162 2.40482 7.90126 0.093375 -0.386336 -0.711234
2.06618 4.85398 11.03687 0.738101 4.451940 1.717241
2.40993 2.83963 9.50058 -0.021699 0.787535 0.749432
1.36524 0.64685 7.29843 -0.634741 0.341607 -1.776566
3.58902 5.23500 6.16586 -1.768755 -0.162490 -0.885915
3.87713 9.40722 2.03971 0.158982 1.599491 -0.916305
1.91163 7.07528 5.26000 0.592061 1.476228 0.076359
4.18335 7.04625 0.87209 0.623279 -1.622748 0.036641
1.58811 9.53376 4.32188 -0.436164 0.185381 -0.459836
2.22300 7.61820 2.59684 -0.815959 -0.483362 0.079332
0.89300 4.99248 0.24227 -1.043431 -0.021992 1.220452
3.89020 0.71223 13.01291 0.248848 -0.697225 0.187829
4.20088 9.75394 8.58752 -0.154423 -0.172153 -1.269735
2.27163 7.45805 11.88756 -0.901271 -1.373934 0.029081
4.40695 7.33395 7.55720 -0.132553 -0.660486 0.357532
1.47272 9.80766 10.74329 0.066050 0.796878 1.449152
2.36319 7.91112 9.27686 1.064306 -0.350659 -1.497562
1.00128 5.35653 6.97220 -2.080435 -0.158426 1.302540
3.90414 0.43361 6.30668 0.059771 -0.418619 0.370842
9.00921 4.62796 1.86721 0.436354 -2.136670 2.281418
7.39918 2.30133 5.36665 -0.103318 0.332425 0.000571
9.73111 2.26200 1.24522 0.275214 -2.356730 -0.946174
6.84512 4.66972 4.47749 0.462518 1.988868 0.953660
7.45354 2.85450 2.81263 2.260206 -0.984526 -2.800500
6.08882 0.31557 0.68931 1.135997 -0.004725 -0.613211
9.02335 5.66274 12.58610 -2.026789 0.876410 0.294096
9.42948 5.03867 8.86124 -0.336431 -1.537677 -0.552305
7.20687 2.83080 12.24398 1.223644 -3.345667 0.922894
9.70819 2.47744 8.15115 0.388909 1.054182 -2.251553
7.05740 4.98205 11.04589 -0.801827 0.248941 -1.082047
7.60220 2.98992 9.49171 0.716088 -0.063729 -0.603478
6.43672 0.64690 7.08254 -3.087337 -0.459570 2.526194
8.67857 5.19055 6.31500 -0.226599 -0.152741 -0.782249
8.93902 9.62036 2.03216 0.494959 -2.141511 -0.070577
7.16170 7.19369 5.39348 0.349702 -0.895397 0.355020
9.39177 6.97482 1.23588 -0.092488 2.660529 0.271786
6.58715 9.49898 4.22356 0.619878 1.032103 1.189767
7.36605 7.46798 2.77736 -0.355292 -0.037744 -0.810489
6.07350 5.18241 0.40759 1.832513 -0.246018 -1.716495
8.91534 0.79909 13.22487 2.992754 -0.648000 0.375274
9.30806 9.86822 8.62884 0.223856 1.246792 0.184014
7.14661 7.46491 11.85120 0.506607 1.543668 0.062054
9.32144 7.45872 7.70332 0.418044 -1.645316 -0.728411
6.58711 10.01355 11.01180 0.462776 -0.107341 0.311552
7.37731 8.23132 9.28472 -0.371292 0.060912 0.472387
6.12414 5.42617 6.95390 -0.777169 -0.445742 0.655999
8.95728 0.46574 6.43663 0.968504 0.524462 0.953695
4.92003 2.66814 4.04234 -1.873878 -1.797350 -0.867340
5.04764 2.93084 10.61996 -0.342416 -2.302897 -1.412956
4.68297 7.39600 3.81016 -0.192433 -0.207142 1.332506
4.84362 7.85070 10.46242 -0.160139 0.901559 -0.320546
9.99369 2.66227 4.00704 1.772103 -0.551036 0.148949
10.12024 3.19032 10.87773 -1.631205 4.449335 -1.300617
9.92822 7.66975 3.94915 -1.212021 0.860836 1.099339
10.04570 7.47289 10.34171 -2.093525 7.360477 3.845275
10.06125 1.53182 4.16233 -0.214274 1.184460 -0.491977
4.26998 2.65834 4.97734 1.217364 0.512928 -0.972543
9.90117 2.29431 11.26707 -0.791150 -3.611668 1.599619
4.66279 3.28968 11.55830 -0.681822 -0.447417 0.734860
9.97328 6.61626 4.18712 -0.170786 -0.857848 -0.469794
3.96001 7.89217 4.67931 2.060095 -1.385963 -1.865215
0.06056 6.40220 10.06506 1.075219 -5.274250 -1.809706
4.16774 8.27048 11.21801 0.218847 0.187199 0.167374
5.07918 1.55858 3.85786 -0.333985 0.441032 0.236722
9.45762 3.03713 4.85727 -0.328006 0.389356 0.706611
5.33655 1.76351 10.54467 -1.281836 1.976009 0.672741
9.62708 4.00064 11.53504 0.580937 -1.038971 -0.518215
4.62569 6.24407 3.81481 -0.072001 1.426190 0.514060
9.59587 8.05970 4.98565 -0.022287 0.023461 -1.564529
4.71556 6.80704 10.55873 0.302865 -1.712487 0.485453
9.61850 7.40594 11.45518 0.647245 0.275110 -2.448225
-----------------------------------------------------------------------------------
total drift: -0.019103 -0.036575 -0.022008
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.5097161911 eV
energy without entropy= -810.5972379392 energy(sigma->0) = -810.53889011
d Force = 0.7997326E+00[-0.154E+02, 0.170E+02] d Energy = 0.3498286E+00 0.450E+00
d Force =-0.1925636E+02[-0.412E+02, 0.270E+01] d Ewald =-0.8192385E+01-0.111E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 279950 1
maximum distance moved by ions : 0.17E-01
--------------------------------------- Ionic step 1855 -------------------------------------------
RANDOM_SEED = 599167370 280640 1
--------------------------------------- Ionic step 1856 -------------------------------------------
RANDOM_SEED = 599167370 281330 1
--------------------------------------- Ionic step 1857 -------------------------------------------
RANDOM_SEED = 599167370 282020 1
--------------------------------------- Ionic step 1858 -------------------------------------------
RANDOM_SEED = 599167370 282710 1
--------------------------------------- Ionic step 1859 -------------------------------------------
RANDOM_SEED = 599167370 283400 1
--------------------------------------- Ionic step 1860 -------------------------------------------
RANDOM_SEED = 599167370 284090 1
--------------------------------------- Ionic step 1861 -------------------------------------------
RANDOM_SEED = 599167370 284780 1
--------------------------------------- Ionic step 1862 -------------------------------------------
RANDOM_SEED = 599167370 285470 1
--------------------------------------- Ionic step 1863 -------------------------------------------
RANDOM_SEED = 599167370 286160 1
--------------------------------------- Ionic step 1864 -------------------------------------------
RANDOM_SEED = 599167370 286850 1
--------------------------------------- Ionic step 1865 -------------------------------------------
RANDOM_SEED = 599167370 287540 1
--------------------------------------- Ionic step 1866 -------------------------------------------
RANDOM_SEED = 599167370 288230 1
--------------------------------------- Ionic step 1867 -------------------------------------------
--------------------------------------------
Iteration 1867( 1) number of electron 511.9999970 magnetization
--------------------------------------------
Iteration 1867( 2) number of electron 511.9999970 magnetization
--------------------------------------------
Iteration 1867( 3) number of electron 511.9999970 magnetization
--------------------------------------------
Iteration 1867( 4) number of electron 512.0000191 magnetization
--------------------------------------------
Iteration 1867( 5) number of electron 512.0000183 magnetization
--------------------------------------------
Iteration 1867( 6) number of electron 512.0000178 magnetization
--------------------------------------------
Iteration 1867( 7) number of electron 512.0000181 magnetization
--------------------------------------------
Iteration 1867( 8) number of electron 512.0000181 magnetization
--------------------------------------------
Iteration 1867( 9) number of electron 512.0000180 magnetization
--------------------------------------------
Iteration 1867( 10) number of electron 512.0000181 magnetization
--------------------------------------------
Iteration 1867( 11) number of electron 512.0000180 magnetization
--------------------------------------------
Iteration 1867( 12) number of electron 512.0000180 magnetization
--------------------------------------------
Iteration 1867( 13) number of electron 512.0000181 magnetization
--------------------------------------------
Iteration 1867( 14) number of electron 512.0000181 magnetization
--------------------------------------------
Iteration 1867( 15) number of electron 512.0000180 magnetization
--------------------------------------------
Iteration 1867( 16) number of electron 512.0000180 magnetization
--------------------------------------------
Iteration 1867( 17) number of electron 512.0000180 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 18.6616249 0.7967264 15.9539950 -1.4871634 0.0387478 -3.3199422
in kB 22.7080088 0.9694799 19.4132859 -1.8096238 0.0471494 -4.0398023
external PRESSURE = 14.3635915 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.46 kB
total pressure = 21.82 kB
Total+kin. 29.035 8.978 27.447 -2.064 1.819 -3.323
energy-cutoff : 400.00
volume of cell : 1316.68
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.41661 0.53247 1.04258 -0.394390 1.693449 0.897884
2.37189 0.87246 5.88846 -0.231504 -2.182758 -1.922800
3.84655 3.07279 2.50276 0.555909 -0.118721 -0.721226
1.53110 3.11925 4.10178 -2.965746 1.948424 0.230632
4.89966 0.95720 7.46431 -1.842327 -1.781650 -0.111232
2.38545 0.94584 12.60625 -0.588143 2.050145 -2.666563
4.01095 3.32126 9.13252 -0.640515 0.407057 1.012573
1.73337 3.30239 10.79601 -1.220468 3.621190 2.888339
4.53773 5.50907 0.68148 0.116857 -2.561937 0.863008
2.04446 5.56094 5.76584 0.515856 0.271444 -1.368374
3.77539 7.79795 2.31894 -0.152167 -0.745290 -3.446153
1.50772 7.97477 3.91420 -1.587622 0.648669 0.926575
4.55129 5.72320 7.40353 -0.034517 -1.522793 -0.885383
2.38863 5.81015 12.33209 -2.570393 -0.108901 -0.308181
3.85419 8.18940 8.90033 1.908024 -1.209921 1.187240
1.58468 8.08868 10.59465 -2.137989 1.351048 -1.345807
9.72041 0.64785 0.99643 1.099406 -1.224464 0.797066
7.49115 0.80051 5.97635 0.311930 0.742607 -1.588746
9.10411 3.12384 2.44960 -2.889460 0.732018 2.567879
6.61242 3.11219 4.04693 1.599186 -0.018682 -0.694130
10.10702 0.96856 7.65133 -1.800478 1.086103 0.433510
7.39036 1.15003 12.72923 -0.496231 -0.080137 -1.854225
9.22799 3.45456 9.38041 -1.496792 -0.744724 -1.708759
6.66402 3.37778 10.84969 0.530682 1.943466 -2.567177
9.53881 5.55617 0.65136 1.414593 1.119122 0.360048
7.16111 5.57076 5.81934 1.214693 -1.105786 -1.660017
8.90141 7.99275 2.42129 -1.536036 -1.972714 -0.730575
6.39219 7.89431 4.09020 2.387885 0.076836 -1.076583
9.67864 5.79563 7.50816 0.249675 -0.721825 -2.550625
7.37579 5.91514 12.29428 -0.282414 1.573901 0.261289
8.97944 8.28276 8.99361 1.061480 -0.972988 0.249403
6.57373 8.35000 10.68086 -1.669517 0.063472 0.728648
4.23491 4.51300 1.95569 0.014106 2.515783 0.602323
2.24081 2.31649 5.26758 1.057901 1.031025 1.660257
4.20917 2.13722 1.26260 0.040621 -1.971616 -1.087086
1.52648 4.74774 4.44635 0.800036 -1.071826 -0.037065
2.24514 2.80000 2.71470 0.640404 0.363413 -0.628162
0.57422 9.72045 0.08891 -3.168501 0.342597 2.399862
3.82419 5.42374 12.86548 0.694166 -0.130377 -0.583192
4.32816 4.87129 8.78807 -0.678662 0.894572 -0.567538
2.22867 2.63421 12.20556 0.921844 -2.829783 0.378904
4.49172 2.54417 7.79568 0.633338 -2.517130 -1.053743
2.13284 5.00512 10.94504 -0.481151 -2.543188 0.006798
2.37973 2.93594 9.42286 2.237487 -0.646021 -2.514429
1.41053 0.61912 7.13298 -0.687894 -0.057063 1.270836
3.61094 5.18723 6.11292 -0.441279 0.206779 1.271391
3.76080 9.35967 1.98188 0.337936 1.566363 0.088127
2.05066 7.08734 5.24850 0.196401 2.133315 -1.063843
4.16747 7.04915 0.82976 0.307411 1.130408 1.875038
1.35027 9.65034 4.23644 1.555633 -1.651628 -0.134970
2.19193 7.48604 2.44963 -1.025199 0.152762 2.203092
0.87428 5.02860 0.23541 0.455571 0.035246 -0.360266
3.85991 0.61769 13.04966 0.473399 -0.611007 -0.167083
4.14241 9.64736 8.35077 -0.277874 2.845154 -0.437026
2.23147 7.32868 11.79718 1.139166 -0.234998 2.130343
4.38619 7.29615 7.62606 -0.111983 -0.259162 0.092851
1.59614 9.69518 10.93789 0.269831 0.639252 -0.494370
2.31645 7.82614 9.16479 -0.494198 0.090769 -0.374685
0.99690 5.37447 6.94233 -0.891387 0.059297 1.509395
3.87020 0.33978 6.16338 2.172191 1.581554 2.312432
9.07339 4.64797 1.89527 0.303266 0.153422 0.607780
7.25342 2.28489 5.31627 0.244833 -0.299656 0.960270
9.71681 2.24609 1.31501 0.842743 -2.226481 -2.493117
6.83967 4.71623 4.43308 -0.185670 -0.880645 0.176905
7.46310 2.67508 2.68333 1.063058 0.921989 0.192494
5.88036 0.36984 0.54682 3.736779 -0.598703 -0.020539
8.93991 5.75164 12.62727 0.102421 -0.453031 0.091587
9.49639 4.97985 8.84474 -0.137416 -0.498041 1.171551
7.22536 2.66212 12.12959 1.292527 -0.660663 2.261343
9.77599 2.54982 8.03388 0.117250 -0.295214 1.313984
7.05881 5.01105 11.02285 -1.146082 -0.907027 -0.183502
7.54103 3.15851 9.44716 1.430339 -0.458565 0.399684
6.42808 0.55763 7.15799 -0.407079 0.682707 0.448863
8.66624 5.24392 6.33001 0.038987 -0.350130 0.299745
8.97978 9.56526 2.08561 0.097805 2.076510 -2.835188
7.14681 7.08305 5.33449 -0.857348 2.227448 -0.887436
9.42667 7.15430 1.05746 -0.493235 -0.278152 0.580788
6.62988 9.51472 4.34850 -0.256734 -1.038084 0.178262
7.24609 7.56752 2.67484 1.254855 0.542251 0.543541
6.05927 5.10487 0.30986 0.212821 0.098815 -0.154354
8.99912 0.83170 12.99507 -0.633360 0.278547 1.482512
9.24534 9.77097 8.54727 1.163251 2.291355 -0.805911
7.19886 7.52214 11.98268 0.006993 0.580737 -0.937516
9.26094 7.31534 7.71812 0.296192 0.638495 -0.404869
6.43890 9.99415 11.01110 0.994668 -1.460110 0.250979
7.41216 8.19802 9.30980 -0.784407 -0.446786 0.304655
6.02952 5.33355 6.88576 -0.468933 -0.293333 1.316792
8.99693 0.53608 6.50708 0.357026 0.184883 -0.247819
4.90887 2.57698 3.87405 0.660753 -2.207566 -2.419267
4.93617 2.85071 10.63793 -1.088359 2.191704 1.611674
4.67322 7.40756 3.76832 1.001099 -0.612859 0.972696
4.80827 7.74944 10.52804 -0.673495 -0.703939 0.622842
9.98677 2.73887 4.00649 -0.006782 3.435856 0.606951
10.13788 3.32505 10.95253 -0.396553 -1.398521 0.799321
-0.24055 7.59137 3.87375 -0.607080 -2.810767 0.420732
10.07622 7.74344 10.33401 0.140155 -2.432906 -0.849910
0.06720 1.57588 4.06589 0.076983 -3.689716 -0.264165
4.54563 3.02186 4.70280 -1.739431 0.926441 3.530464
10.14122 2.21428 11.26592 -0.546540 1.287118 -0.196983
4.37563 3.17060 11.66868 1.138004 -1.071095 -2.324143
-0.17364 6.51937 4.21528 -0.344160 0.033128 -1.012394
4.09846 7.95129 4.48204 -0.616824 0.812433 1.197115
0.00979 6.38936 9.99292 -0.498999 2.373507 1.664196
4.42171 8.34404 11.45601 0.101857 -0.945411 -1.478510
4.87478 1.42839 3.85436 0.002918 1.439140 0.561834
9.48256 2.94587 4.98162 0.229605 0.229684 -0.737231
5.02503 1.80630 10.45672 -0.034946 -1.599643 0.667348
9.82090 3.99550 11.85380 0.319157 -1.168820 -1.673426
4.48890 6.37834 4.07352 0.167515 -0.446721 -0.123263
9.40227 8.06364 4.71463 -0.137875 1.212478 0.775543
4.61471 6.56957 10.77339 0.663286 2.747436 -0.736564
9.57441 7.85776 11.29533 -0.124476 -0.464913 0.265610
-----------------------------------------------------------------------------------
total drift: -0.009859 -0.011260 -0.012321
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.2128497238 eV
energy without entropy= -810.2614429939 energy(sigma->0) = -810.22904748
d Force = 0.3635732E+00[-0.192E+02, 0.199E+02] d Energy =-0.2968665E+00 0.660E+00
d Force =-0.6464473E+02[-0.997E+02,-0.296E+02] d Ewald =-0.6451391E+02-0.131E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 288920 1
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 1868 -------------------------------------------
RANDOM_SEED = 599167370 289610 1
--------------------------------------- Ionic step 1869 -------------------------------------------
RANDOM_SEED = 599167370 290300 1
--------------------------------------- Ionic step 1870 -------------------------------------------
RANDOM_SEED = 599167370 290990 1
--------------------------------------- Ionic step 1871 -------------------------------------------
RANDOM_SEED = 599167370 291680 1
--------------------------------------- Ionic step 1872 -------------------------------------------
RANDOM_SEED = 599167370 292370 1
--------------------------------------- Ionic step 1873 -------------------------------------------
RANDOM_SEED = 599167370 293060 1
--------------------------------------- Ionic step 1874 -------------------------------------------
RANDOM_SEED = 599167370 293750 1
--------------------------------------- Ionic step 1875 -------------------------------------------
RANDOM_SEED = 599167370 294440 1
--------------------------------------- Ionic step 1876 -------------------------------------------
RANDOM_SEED = 599167370 295130 1
--------------------------------------- Ionic step 1877 -------------------------------------------
RANDOM_SEED = 599167370 295820 1
--------------------------------------- Ionic step 1878 -------------------------------------------
RANDOM_SEED = 599167370 296510 1
--------------------------------------- Ionic step 1879 -------------------------------------------
--------------------------------------------
Iteration 1879( 1) number of electron 512.0000180 magnetization
--------------------------------------------
Iteration 1879( 2) number of electron 512.0000180 magnetization
--------------------------------------------
Iteration 1879( 3) number of electron 512.0000180 magnetization
--------------------------------------------
Iteration 1879( 4) number of electron 511.9999904 magnetization
--------------------------------------------
Iteration 1879( 5) number of electron 511.9999907 magnetization
--------------------------------------------
Iteration 1879( 6) number of electron 511.9999907 magnetization
--------------------------------------------
Iteration 1879( 7) number of electron 511.9999906 magnetization
--------------------------------------------
Iteration 1879( 8) number of electron 511.9999906 magnetization
--------------------------------------------
Iteration 1879( 9) number of electron 511.9999906 magnetization
--------------------------------------------
Iteration 1879( 10) number of electron 511.9999906 magnetization
--------------------------------------------
Iteration 1879( 11) number of electron 511.9999906 magnetization
--------------------------------------------
Iteration 1879( 12) number of electron 511.9999906 magnetization
--------------------------------------------
Iteration 1879( 13) number of electron 511.9999906 magnetization
--------------------------------------------
Iteration 1879( 14) number of electron 511.9999906 magnetization
--------------------------------------------
Iteration 1879( 15) number of electron 511.9999906 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -19.2423434 -23.3792769 -22.4838433 -1.0896477 6.0275721 -5.3465988
in kB -23.3912445 -28.4201549 -27.3316541 -1.3245900 7.3271955 -6.4993954
external PRESSURE = -26.3810178 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.97 kB
total pressure = -19.41 kB
Total+kin. -16.480 -22.227 -19.516 0.071 7.595 -6.376
energy-cutoff : 400.00
volume of cell : 1318.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.40566 0.51713 1.09070 2.572488 0.676099 -2.752805
2.33845 0.75904 5.86513 0.918502 1.281425 0.331069
3.88557 3.02061 2.42473 -0.261535 2.750839 1.753726
1.46189 3.13303 4.13201 2.939575 -0.567506 0.134798
4.79805 0.83953 7.50124 2.895839 2.256524 1.904178
2.45665 0.84602 12.60831 -1.262900 1.239034 -1.642621
4.02582 3.31293 9.12979 0.441763 -2.098676 -0.425310
1.70648 3.32816 10.81179 -0.827000 0.697154 -2.595385
4.61483 5.43676 0.61915 -0.146448 -2.168864 1.036191
2.05064 5.62296 5.70081 -0.486175 -1.164206 -0.126707
3.70102 7.71755 2.18895 -0.063540 1.992086 2.588246
1.44212 7.90108 4.00267 -2.973870 -1.881801 0.889380
4.58222 5.65461 7.38623 -0.641883 -1.527627 -0.418097
2.27209 5.82572 12.30082 0.996228 1.552038 1.134329
3.89157 8.18099 8.89279 -0.745349 0.172298 1.518150
1.52348 8.15541 10.53488 -0.632687 -0.838274 1.134548
9.75522 0.71189 0.99095 1.367634 -0.899409 0.604881
7.48659 0.83167 6.03510 0.451854 -0.491581 -2.573878
9.12053 3.14717 2.58251 2.766844 1.875506 -2.915349
6.65246 3.05100 3.99437 -0.295693 1.417791 0.095819
10.06145 1.00738 7.64234 0.096279 -2.720193 0.339579
7.39249 1.08381 12.69209 0.196102 1.440634 0.400573
9.07532 3.46859 9.23430 1.372541 0.425199 0.667595
6.69572 3.26438 10.78098 -1.134979 0.614004 1.053059
9.62348 5.57702 0.72235 -1.921482 -0.964588 -0.012985
7.17084 5.59652 5.68703 0.476316 -3.025506 0.842190
8.88206 7.92076 2.33317 0.685679 -1.400893 -0.398691
6.44396 7.85722 3.99030 -0.315929 0.490871 0.527450
9.73884 5.71493 7.36248 -0.534417 -0.558322 1.426738
7.44274 5.97265 12.21886 -0.661501 -1.670294 -1.686522
9.04259 8.16277 8.88535 -1.992528 -0.289744 0.459311
6.51456 8.33156 10.68190 0.081003 -0.843412 -1.388173
4.25789 4.59715 2.02722 0.382010 0.352074 -0.350769
2.35650 2.42887 5.44508 -1.272765 -1.740405 -0.921456
4.22801 2.19734 1.13376 0.335498 -3.773134 -1.802780
1.45202 4.79688 4.36101 0.472215 -0.953939 1.259608
2.27188 2.85783 2.67177 -0.721683 0.269273 1.522284
1.09691 0.05341 0.58179 -1.352142 0.599524 0.551615
3.79665 5.47844 12.81637 -0.234344 -0.191759 -0.603321
4.36094 4.85944 8.85160 0.131491 1.629857 -1.573641
2.25782 2.41555 12.02515 0.819380 -0.596295 1.049739
4.61805 2.49036 7.73253 -0.791248 -0.772907 1.547392
2.07058 4.99244 10.96710 -0.509871 -2.505016 -0.907644
2.39994 2.95804 9.21128 -0.188789 0.667142 2.550044
1.39958 0.50166 7.20433 0.273466 0.911699 -1.238697
3.47770 5.07566 6.17432 2.473452 0.553895 1.542549
3.72772 9.44671 2.03219 -0.379777 -1.738435 0.792110
2.17270 7.15492 5.29487 -0.440217 1.609770 -0.840444
4.23632 7.00917 0.85007 0.476443 0.203054 0.081529
1.46972 9.48931 4.21783 0.344648 1.795867 0.829003
2.11007 7.47664 2.62113 1.551939 -0.435857 -1.836118
0.83559 4.93772 0.22343 1.624826 -0.231741 -0.304931
3.45109 10.05641 12.61752 0.879358 1.719485 1.700982
4.11760 9.73123 8.47385 -0.301158 0.496691 -0.288513
2.20919 7.43271 11.94948 -0.704801 -0.058603 -1.530410
4.31821 7.24305 7.67140 0.872620 -1.408711 -1.339546
1.60494 9.75732 10.88112 -0.097467 -0.779696 -0.861111
2.24572 7.89431 9.07367 0.694621 0.117358 0.911970
1.14181 5.51963 7.04611 -1.869703 -0.839986 -0.034267
3.94158 0.32524 6.28835 -2.524919 -0.111409 -1.756728
9.16195 4.73801 2.05922 0.787253 -0.137073 0.172384
7.28069 2.44443 5.37696 0.888280 -3.334782 0.993656
9.75820 2.32258 1.25734 -0.300444 -0.542298 1.191978
6.83820 4.68808 4.35915 -0.056610 -0.172790 -0.199063
7.59971 2.81657 2.64215 -3.491276 -1.144514 1.286154
6.02561 0.28795 0.69510 -0.244649 0.128069 0.288318
8.92179 5.69760 12.70770 1.461852 -0.107128 0.337661
9.37851 5.06106 8.89752 0.253765 -0.410337 -2.288362
7.25736 2.64385 12.19273 0.297886 -0.810508 -0.215617
9.70306 2.49639 8.06426 0.023255 0.617793 -0.393355
6.98759 4.84942 11.02829 0.447636 2.610476 0.631306
7.51308 3.04060 9.37952 -0.231959 -0.674182 -0.048510
6.46711 0.69045 7.25542 -1.273648 -0.272750 -0.051451
8.69037 5.13494 6.23547 -0.071267 0.022886 -0.337941
9.01039 9.45221 1.90412 -0.170634 2.648374 -0.797727
7.05709 7.12216 5.36028 -0.125902 1.638284 -1.019608
9.44928 7.16570 0.92486 -0.450509 0.309405 1.388349
6.67120 9.42819 4.35041 0.146079 2.460071 1.518890
7.32229 7.53487 2.66292 -0.037274 -0.232472 -0.635708
6.15878 5.01940 0.18585 -3.151393 0.530154 2.271851
9.02080 1.00184 13.02270 -0.986537 -1.076224 0.066724
9.38669 9.64872 8.44334 0.229990 2.121446 -0.071680
7.20500 7.55423 11.95695 0.040939 -0.228063 -0.606650
9.28624 7.23227 7.55217 -0.170697 1.430625 0.666735
6.47076 9.87989 11.06179 0.750444 1.276643 0.157047
7.36220 8.10707 9.29879 1.346373 -0.257612 -0.302844
6.07827 5.23647 6.85880 -0.599332 0.533701 0.293517
8.57624 10.11849 6.08715 -1.479598 1.702233 -0.824372
4.82559 2.63273 3.96589 1.683819 1.527709 -0.952589
4.88667 2.72730 10.77839 1.025996 2.961387 -3.076372
4.68457 7.31921 3.77326 0.417317 -0.047863 -0.535211
4.76175 7.89501 10.51857 -0.556963 0.356256 -0.754563
10.03626 2.64924 4.07886 -3.379808 -0.963182 0.286183
10.05439 3.29817 10.77801 -0.102916 -0.414108 2.246930
9.81795 7.49006 3.86333 0.077515 0.519728 1.471323
9.93834 7.87168 10.45174 -0.431736 0.343660 0.583930
9.44141 1.58851 4.06803 2.372939 1.736738 0.444840
4.62836 3.47146 4.69579 -0.562993 -1.223668 0.048834
9.88831 2.32512 11.34609 0.080637 0.693394 -0.892045
4.35719 3.13559 11.61046 -0.181687 0.116690 0.818086
9.56117 6.43952 4.19749 0.777097 0.639602 -0.804258
4.14599 7.69934 4.68441 0.333507 -0.469288 -0.751304
9.59357 6.87587 10.81596 0.727270 0.525073 0.020153
4.23420 8.53461 11.26352 0.280726 -0.501048 -0.186801
4.81233 1.59593 4.26805 -0.566358 -0.286811 0.621027
9.55352 3.24307 4.90059 -0.001240 -0.409017 -0.223274
4.79164 1.71167 10.59771 -0.128935 -2.471249 0.338054
9.65790 4.04755 11.58014 0.612927 -0.846598 -1.324591
4.79906 6.19759 3.78943 -0.433565 0.667506 0.192914
9.23817 8.02286 4.68770 0.672291 0.058804 -0.707606
4.63217 6.85020 10.75865 -0.274850 -0.616723 0.228015
9.47316 8.67826 11.13102 0.453372 -1.070619 -0.626663
-----------------------------------------------------------------------------------
total drift: 0.030196 0.014202 -0.009565
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.5572147680 eV
energy without entropy= -810.5851896555 energy(sigma->0) = -810.56653973
d Force =-0.2140284E+00[-0.183E+02, 0.179E+02] d Energy = 0.3443650E+00-0.558E+00
d Force = 0.2622202E+03[ 0.260E+03, 0.265E+03] d Ewald = 0.2632049E+03-0.985E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 297200 1
maximum distance moved by ions : 0.16E-01
--------------------------------------- Ionic step 1880 -------------------------------------------
RANDOM_SEED = 599167370 297890 1
--------------------------------------- Ionic step 1881 -------------------------------------------
RANDOM_SEED = 599167370 298580 1
--------------------------------------- Ionic step 1882 -------------------------------------------
RANDOM_SEED = 599167370 299270 1
--------------------------------------- Ionic step 1883 -------------------------------------------
RANDOM_SEED = 599167370 299960 1
--------------------------------------- Ionic step 1884 -------------------------------------------
RANDOM_SEED = 599167370 300650 1
--------------------------------------- Ionic step 1885 -------------------------------------------
RANDOM_SEED = 599167370 301340 1
--------------------------------------- Ionic step 1886 -------------------------------------------
RANDOM_SEED = 599167370 302030 1
--------------------------------------- Ionic step 1887 -------------------------------------------
RANDOM_SEED = 599167370 302720 1
--------------------------------------- Ionic step 1888 -------------------------------------------
RANDOM_SEED = 599167370 303410 1
--------------------------------------- Ionic step 1889 -------------------------------------------
--------------------------------------------
Iteration 1889( 1) number of electron 511.9999906 magnetization
--------------------------------------------
Iteration 1889( 2) number of electron 511.9999906 magnetization
--------------------------------------------
Iteration 1889( 3) number of electron 511.9999906 magnetization
--------------------------------------------
Iteration 1889( 4) number of electron 512.0000201 magnetization
--------------------------------------------
Iteration 1889( 5) number of electron 512.0000199 magnetization
--------------------------------------------
Iteration 1889( 6) number of electron 512.0000199 magnetization
--------------------------------------------
Iteration 1889( 7) number of electron 512.0000200 magnetization
--------------------------------------------
Iteration 1889( 8) number of electron 512.0000200 magnetization
--------------------------------------------
Iteration 1889( 9) number of electron 512.0000200 magnetization
--------------------------------------------
Iteration 1889( 10) number of electron 512.0000200 magnetization
--------------------------------------------
Iteration 1889( 11) number of electron 512.0000199 magnetization
--------------------------------------------
Iteration 1889( 12) number of electron 512.0000200 magnetization
--------------------------------------------
Iteration 1889( 13) number of electron 512.0000200 magnetization
--------------------------------------------
Iteration 1889( 14) number of electron 512.0000199 magnetization
--------------------------------------------
Iteration 1889( 15) number of electron 512.0000199 magnetization
--------------------------------------------
Iteration 1889( 16) number of electron 512.0000199 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -1.5398106 -28.6872796 5.0590356 -4.3490744 5.6400365 -2.8398139
in kB -1.8736466 -34.9067763 6.1558512 -5.2919680 6.8628150 -3.4554950
external PRESSURE = -10.2081906 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.82 kB
total pressure = -2.39 kB
Total+kin. 4.867 -27.475 15.438 -5.380 6.216 -4.101
energy-cutoff : 400.00
volume of cell : 1316.71
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.47799 0.49798 1.07243 1.491722 0.718328 -0.021331
2.34066 0.80764 5.81488 1.033583 -2.389922 -0.924455
3.95911 3.07803 2.43805 -0.549384 -0.019440 -0.094311
1.50950 3.16655 4.19807 -0.807104 -1.540441 -1.652990
4.82510 0.86150 7.55514 -1.454843 -1.827493 -1.103756
2.50285 0.81905 12.46413 -2.526618 0.886330 1.022829
4.02077 3.21021 9.04616 -1.984325 0.398349 0.594879
1.63087 3.34189 10.72021 0.291729 -0.837545 2.138228
4.56211 5.37270 0.64415 -0.855867 1.272932 1.343073
2.05662 5.57731 5.71669 2.047036 2.924717 -0.176285
3.77888 7.88809 2.26722 -1.905067 -2.102785 -1.364788
1.30571 7.86376 3.99867 1.823007 1.247689 -0.345712
4.57086 5.53983 7.35471 2.439137 1.149186 -0.383349
2.24941 5.88910 12.33061 1.183905 -2.077575 -0.005070
3.90421 8.09026 8.85847 1.079074 1.832419 0.506153
1.43563 8.11219 10.58990 1.929388 1.839919 -3.210880
9.83257 0.62153 0.93331 -0.892917 -0.081225 1.868149
7.41631 0.76551 5.96997 0.361576 2.161929 -1.333573
9.23367 3.18532 2.48828 -2.105390 -0.195785 0.338644
6.65777 3.13786 4.01646 0.691364 -0.318684 2.581516
10.10174 0.94346 7.61143 -2.217340 -0.431043 -2.438728
7.36228 1.20080 12.72834 1.565206 -3.054877 -1.332324
9.09798 3.48263 9.13218 1.023325 -0.592708 -0.433059
6.72496 3.26157 10.73019 -0.124175 1.180438 0.775603
9.62936 5.50201 0.66915 -0.154577 1.580837 3.062307
7.21967 5.53248 5.69633 0.352167 2.802824 0.422514
8.97079 7.89351 2.31074 -0.441193 0.748559 -0.296599
6.46608 7.87707 3.94174 0.620447 0.477747 -0.426949
9.77417 5.76512 7.35085 -0.366184 0.616073 -3.065420
7.39841 5.93265 12.12816 -1.215770 1.040198 1.895456
9.00331 8.20295 8.84497 0.136699 0.878827 -0.032691
6.50771 8.32130 10.56445 -1.661469 0.607277 1.019405
4.27405 4.67844 2.12528 -0.075690 -1.324462 -1.095453
2.32420 2.33285 5.34053 -0.041771 0.882592 0.296295
4.14419 2.10587 1.01872 0.236435 0.765126 2.097154
1.52963 4.77938 4.40619 0.442658 0.154916 0.897725
2.36976 2.90001 2.79799 -0.656824 0.182675 0.291705
0.65359 9.77939 0.21606 1.804752 0.055239 -2.954322
3.82207 5.64327 12.66918 -0.316713 -1.069172 0.436438
4.29649 4.75231 8.69472 -0.012628 0.367395 1.379542
2.28656 2.33076 11.90618 0.148250 0.957270 0.231340
4.59222 2.42280 7.77862 -0.840795 0.219700 -0.675228
2.09155 4.86179 11.06533 -0.739336 0.957444 0.149474
2.34265 3.02557 9.34271 2.501548 -0.602538 -2.240386
1.38554 0.58495 7.06414 -1.093766 0.399666 1.097497
3.54496 5.05047 6.27356 -2.395066 -0.171755 -2.867400
3.72705 9.51598 2.08706 0.511722 0.165560 -0.643009
2.07481 7.26369 5.31125 0.270942 -3.028756 0.993994
4.37400 6.95257 0.91431 -1.174953 2.964700 2.053797
1.40550 9.50659 4.21176 -0.119871 0.652688 0.315307
2.13928 7.54205 2.62629 1.388824 -0.120025 -0.941327
0.89235 4.81877 0.31380 1.302615 1.074555 -1.418883
3.43760 10.09361 12.70666 0.147264 0.085603 -0.975215
4.07262 9.73224 8.47465 0.115667 -0.958074 -0.084720
2.20109 7.43113 11.86993 -1.307395 0.155746 -0.133615
4.33523 7.12202 7.61833 0.546531 0.464800 0.176595
1.60946 9.77760 10.69612 0.188786 -1.396847 1.118999
2.35616 7.94640 9.11662 -3.727294 -1.224230 1.997554
1.16923 5.43264 7.03549 -2.175707 -0.448852 0.709898
3.36034 10.05426 5.87993 0.958010 1.050458 0.880811
9.44331 4.82700 2.16703 -0.471347 -1.894036 -0.405954
7.36089 2.42639 5.42228 -0.933865 -1.658689 -0.757763
9.79239 2.21849 1.28195 -0.340296 1.046533 0.456744
6.95334 4.75622 4.35050 -1.124989 -1.199649 -1.306336
7.49925 2.96760 2.67428 2.068300 -0.545190 -1.608558
6.10836 0.31013 0.78151 -1.431111 0.147456 0.518355
8.88540 5.70447 12.76917 -1.043246 -1.209537 -2.014832
9.35535 5.05468 8.66486 -0.953753 -2.230998 2.449322
7.33556 2.67628 12.16839 -0.950705 1.782416 -1.261313
9.59565 2.44099 7.94374 0.548385 0.865863 0.232961
7.00769 4.95254 10.90692 -0.124142 -1.143798 -0.362263
7.59029 2.86757 9.41996 0.509981 0.722411 -0.345458
6.36965 0.73580 7.23043 1.953915 -0.889711 -1.226863
8.74891 5.13992 6.16276 0.815516 0.941635 0.654591
9.05844 9.48320 1.87250 0.090629 -0.036222 0.446943
7.04496 7.23007 5.36137 0.297681 -2.238685 -0.229176
9.38698 7.11732 0.92266 0.841221 -0.922074 -0.043312
6.68863 9.51410 4.29162 -1.336740 -0.516274 -0.157866
7.37926 7.62322 2.56250 -0.920835 -0.286785 1.127880
6.04671 5.07792 0.21088 1.664125 -0.596270 -1.235450
8.94402 0.95175 13.09181 -0.206133 -0.640443 -0.612392
9.53538 9.75843 8.50403 -1.222572 -1.017064 0.402672
7.22395 7.54576 11.80315 0.723325 -1.755766 0.383975
9.38697 7.32306 7.54929 0.081315 0.200946 -0.345100
6.46695 9.91544 11.02396 0.743980 0.698817 0.684134
7.41215 8.03727 9.24212 0.211597 0.440581 -1.041524
6.10953 5.21918 6.81310 -1.078064 0.015363 1.136636
8.97504 0.46853 6.29088 2.091037 0.380047 2.925140
4.86804 2.59500 4.01747 2.476539 0.313408 -4.709626
4.99757 2.73806 10.45091 -0.690748 -2.423690 3.551285
4.69073 7.30549 3.65077 2.388759 1.722237 2.027518
4.68623 7.83381 10.53662 1.756212 -0.552689 -2.532808
9.94744 2.64715 4.09528 1.873004 -0.204819 0.494713
10.05922 3.27841 10.68076 -1.308551 -0.642609 -0.193330
9.88406 7.39859 3.85735 -1.726237 -0.687162 0.182514
9.88261 7.97859 10.40386 -0.051582 -1.827352 1.885139
10.12338 1.51437 4.17638 -0.513015 1.261460 -0.468364
4.48305 3.01213 4.84191 -1.807684 1.920647 3.099162
9.78788 2.16005 10.72977 0.445663 1.258121 1.033894
4.47533 3.02432 11.41972 0.297981 0.380693 -0.805687
9.83446 6.28762 4.06155 0.121178 0.963911 -0.705698
4.33067 7.78034 4.59322 -0.534564 -0.583535 -0.262936
9.66471 7.07904 11.12166 -0.150656 1.580547 -1.471541
4.23817 8.54615 11.22144 -0.284767 -0.332602 0.390852
4.66949 1.56242 4.05614 0.334842 -1.779563 0.284648
9.37786 2.95278 5.00850 0.345358 0.025075 -0.673512
4.82839 1.55060 10.64207 0.935795 2.275916 -0.877380
9.58875 3.98920 11.43190 0.328550 -1.291498 -0.326320
4.63806 6.22854 3.64115 0.018829 -0.535117 0.321157
9.33102 7.80853 4.72421 -0.086807 0.272554 -0.215967
4.46821 6.73922 10.62088 0.341965 0.743306 0.716647
9.42260 8.91206 10.80221 0.269868 -0.398607 0.762716
-----------------------------------------------------------------------------------
total drift: -0.023523 0.025990 -0.006672
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.2451711658 eV
energy without entropy= -810.2885703538 energy(sigma->0) = -810.25963756
d Force =-0.9989585E-01[-0.178E+02, 0.176E+02] d Energy =-0.3120436E+00 0.212E+00
d Force =-0.8904942E+02[-0.118E+03,-0.600E+02] d Ewald =-0.8297721E+02-0.607E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 304100 1
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 1890 -------------------------------------------
RANDOM_SEED = 599167370 304790 1
--------------------------------------- Ionic step 1891 -------------------------------------------
RANDOM_SEED = 599167370 305480 1
--------------------------------------- Ionic step 1892 -------------------------------------------
RANDOM_SEED = 599167370 306170 1
--------------------------------------- Ionic step 1893 -------------------------------------------
RANDOM_SEED = 599167370 306860 1
--------------------------------------- Ionic step 1894 -------------------------------------------
RANDOM_SEED = 599167370 307550 1
--------------------------------------- Ionic step 1895 -------------------------------------------
RANDOM_SEED = 599167370 308240 1
--------------------------------------- Ionic step 1896 -------------------------------------------
RANDOM_SEED = 599167370 308930 1
--------------------------------------- Ionic step 1897 -------------------------------------------
RANDOM_SEED = 599167370 309620 1
--------------------------------------- Ionic step 1898 -------------------------------------------
RANDOM_SEED = 599167370 310310 1
--------------------------------------- Ionic step 1899 -------------------------------------------
RANDOM_SEED = 599167370 311000 1
--------------------------------------- Ionic step 1900 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: 7.31987 1.12068 11.89283 8.40812 14.78719 -4.39127
in kB 8.93374 1.36776 14.51493 10.26192 18.04743 -5.35944
external pressure = 8.27 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 7.97 kB
total pressure = 16.24 kB
Total+kin. 17.967 9.116 21.633 9.327 18.361 -5.839
volume of cell : 1312.75
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
4.52869 0.58402 0.98474 0.488115 -2.016661 2.147750
2.35650 0.81796 5.69091 0.860339 -2.363044 3.279023
3.94154 3.00067 2.45155 1.440240 2.547572 0.167284
1.56152 3.17935 4.12463 -0.731903 1.245219 0.358332
4.80655 0.75717 7.55235 1.536513 0.789012 -1.165734
2.41725 0.87199 12.38222 2.042949 -3.347971 3.599584
3.88590 3.10851 9.04390 2.331878 2.051013 -0.835044
1.66177 3.25368 10.77538 -1.473645 2.436100 -2.305497
4.54016 5.45679 0.70392 -1.037382 2.169205 3.119337
2.02213 5.66500 5.80272 2.009907 -1.498029 1.578417
3.81087 7.95765 2.29321 -1.492331 -0.060199 4.093038
1.38100 7.93266 4.03391 0.084025 -1.416516 -1.856776
4.62947 5.51734 7.29174 -0.725261 -1.522900 1.245117
2.30540 5.80211 12.32507 -0.568952 3.359730 0.929664
3.92075 8.04878 8.79426 -0.125821 -1.455471 -1.128692
1.51738 8.14918 10.42361 -3.066749 -1.580755 3.414302
9.83413 0.59042 0.98309 -0.602263 0.250837 -1.385185
7.42894 0.81690 5.85774 0.635775 -0.604572 1.311752
9.12779 3.18045 2.53311 3.011109 -2.614799 -1.989445
6.73749 3.16620 4.06521 -1.429491 -0.483264 -0.045848
10.08941 0.84601 7.49344 -0.687631 2.613983 1.211564
7.38750 1.09595 12.56499 1.836694 1.703363 2.070422
9.15709 3.32230 9.04575 0.566415 -0.093189 -0.584839
6.71722 3.42541 10.64635 1.613840 -0.796357 1.126997
9.61697 5.46325 0.75976 -0.653865 2.102923 0.274429
7.23387 5.56808 5.69465 0.494604 -2.038841 -0.604532
8.87102 7.86507 2.28489 -1.000125 -0.123295 -0.573468
6.44938 7.88933 3.94518 0.199717 0.327858 0.277371
9.64320 5.77024 7.29485 1.074382 -0.320785 1.797918
7.33411 5.90476 12.19595 2.076669 2.402841 0.205559
8.94470 8.31077 8.80610 0.687314 -0.007620 0.696023
6.48369 8.24802 10.45780 2.836318 1.692028 1.571122
4.27603 4.58286 2.06443 0.018427 0.015070 -0.868981
2.24916 2.36316 5.37767 0.464815 0.448258 -0.429973
4.10700 2.10959 1.15866 -0.029424 -0.126817 -1.921911
1.66115 4.76062 4.57851 -1.294524 -1.599699 -2.390031
2.40456 3.05391 2.77876 -1.088410 -0.571580 -0.191638
1.13387 0.05068 0.49797 0.154582 0.376322 -0.680389
3.88538 5.72877 12.63925 -0.053555 -0.817032 0.311975
4.25391 4.72552 8.74107 0.062661 0.149083 -1.336130
2.27734 2.30294 11.86948 1.189457 3.017016 0.587274
4.46542 2.34803 7.68344 -0.489073 -0.064404 1.603411
1.97777 4.91005 11.11816 -0.821918 -4.734399 -3.034467
2.28689 2.90556 9.24779 0.359766 0.144181 1.238350
1.35008 0.50392 6.98570 1.991513 0.018970 -1.342525
3.56402 5.09681 6.12828 -0.210888 0.512971 0.442045
3.84806 9.56164 2.09290 -0.217394 1.067290 -1.685232
2.09993 7.20438 5.40987 -1.274924 2.102097 -1.440331
4.44024 7.10877 1.16512 0.880451 -3.260757 -3.334239
1.35443 9.55892 4.12162 0.902427 0.710074 0.445291
2.22177 7.52811 2.60289 -0.508361 0.474826 1.345239
0.90815 4.95652 0.35580 1.649060 -0.067266 -0.656717
3.54443 10.17741 12.57130 -2.299147 0.682066 -1.593437
4.15877 9.61100 8.46207 -0.304699 0.393340 0.344042
2.13275 7.33558 11.75833 -0.525254 0.557189 -0.425916
4.46138 7.09334 7.52521 -0.777739 1.958928 1.171685
1.58692 9.71983 10.75103 0.313019 -0.014891 -0.925611
2.31447 7.86171 9.14056 2.287676 -0.810040 -3.346513
1.00774 5.24869 6.99940 -0.274569 0.951085 0.570442
3.38133 10.04565 5.96107 -2.477072 -0.042716 -2.503447
9.55799 4.69921 2.23330 -1.226392 0.898477 -0.992755
7.34042 2.39525 5.39467 0.078477 -0.521969 -0.314546
9.77863 2.16046 1.29270 -0.772364 1.853403 0.874627
6.83136 4.78847 4.26364 0.551571 -0.154321 1.250770
7.62128 2.78415 2.73207 -2.090773 0.216460 0.160233
6.12041 0.36334 0.83553 1.531757 0.493859 -2.758777
8.86515 5.55426 12.77024 -0.445520 -0.109430 0.114152
9.19269 4.94646 8.65744 0.074731 -0.264877 -0.406405
7.39558 2.70932 12.04415 -1.329414 -0.953778 0.050523
9.67514 2.44108 7.71273 0.210795 0.824156 1.756288
7.02685 5.04909 10.86757 -0.649634 -0.941220 -0.211321
7.63890 2.82335 9.46849 0.363129 0.603634 -1.485893
6.38096 0.59828 7.12774 0.481263 -0.003205 -0.873771
8.84674 5.15877 6.04121 -2.688625 0.665747 -0.947328
9.13269 9.32266 1.75446 -0.596079 2.021605 1.785301
7.04719 7.08270 5.33515 0.156737 2.826390 -1.566359
9.46557 7.14233 0.97170 0.147953 -3.798604 -0.828916
6.62392 9.50907 4.22976 0.678927 0.713248 0.723807
7.23258 7.53540 2.48484 0.509659 0.350204 1.703099
6.01882 5.17431 0.27410 1.311433 -0.806602 -0.475982
8.96718 0.85211 13.06016 -1.002974 -0.334001 -0.870167
9.53890 9.81382 8.49043 -1.381937 -0.324870 0.221939
7.26743 7.54331 11.78068 -0.559373 -1.545854 -0.627734
9.42604 7.38610 7.54941 -0.010211 -1.239770 -0.788830
6.52061 9.87175 10.95945 -0.169730 -1.101403 -1.006428
7.35361 7.93465 9.07943 0.075216 1.136506 0.070709
6.18286 5.22843 6.88969 0.344417 -0.561662 -0.028889
8.97679 0.50095 6.44649 -3.132994 -1.292909 -2.620643
5.02095 2.51817 3.79229 0.518362 -0.987194 1.693547
5.04308 2.79994 10.50452 -1.599606 -1.472769 2.078408
4.70277 7.42345 3.88721 1.218675 -0.090188 -2.442742
4.85554 7.67745 10.26287 -0.766743 -0.268139 1.168039
10.14045 2.53571 3.83291 1.345196 0.366153 2.202399
10.08759 3.01544 10.61353 -0.604095 0.046297 1.600091
9.82640 7.49068 3.73855 1.019210 -0.307224 1.567177
9.87833 7.96169 10.30249 1.397984 -2.747166 -1.011307
0.25124 1.34934 3.71464 -0.391514 -0.046781 -0.151786
4.36033 2.56956 4.68648 0.585345 0.633125 0.041556
9.99604 1.88102 10.71123 0.092082 1.088949 0.156726
4.68597 3.25085 11.55924 0.023773 -1.082103 -2.039023
9.96611 6.41068 3.63279 -0.152118 -0.475046 0.246869
4.16851 7.61884 4.78532 -0.254122 -0.035547 0.954521
9.59174 6.90144 10.51424 0.580883 0.237654 -0.099906
4.29569 8.09779 11.11500 0.045124 -0.149071 0.129081
5.24323 1.42920 3.85342 -0.186905 0.165198 -0.629124
9.82507 2.65861 4.86989 -0.811047 -0.194013 0.344029
5.20225 1.62128 10.63469 -0.459475 2.257467 0.000619
9.53994 3.50134 11.55283 0.857672 -1.085292 -1.878804
4.99302 6.36064 3.70739 -1.105796 -0.115615 0.329768
9.20095 7.64343 4.63185 0.289076 0.004399 0.135569
5.10475 6.65074 10.52472 -0.828609 -0.760677 -0.331111
9.51178 8.42279 11.14767 -1.131685 1.551788 2.076488
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = -810.23540009 eV
ML energy without entropy= -810.23540009 ML energy(sigma->0) = -810.23540009
RANDOM_SEED = 599167370 311690 1
mean value of Nose-termostat : 1.000 mean value of : 572.149
mean temperature /<1/S> : 572.149
--------------------------------------- Ionic step 1901 -------------------------------------------
RANDOM_SEED = 599167370 312380 1
--------------------------------------- Ionic step 1902 -------------------------------------------
RANDOM_SEED = 599167370 313070 1
--------------------------------------- Ionic step 1903 -------------------------------------------
RANDOM_SEED = 599167370 313760 1
--------------------------------------- Ionic step 1904 -------------------------------------------
RANDOM_SEED = 599167370 314450 1
--------------------------------------- Ionic step 1905 -------------------------------------------
RANDOM_SEED = 599167370 315140 1
--------------------------------------- Ionic step 1906 -------------------------------------------
RANDOM_SEED = 599167370 315830 1
--------------------------------------- Ionic step 1907 -------------------------------------------
RANDOM_SEED = 599167370 316520 1
--------------------------------------- Ionic step 1908 -------------------------------------------
RANDOM_SEED = 599167370 317210 1
--------------------------------------- Ionic step 1909 -------------------------------------------
RANDOM_SEED = 599167370 317900 1
--------------------------------------- Ionic step 1910 -------------------------------------------
RANDOM_SEED = 599167370 318590 1
--------------------------------------- Ionic step 1911 -------------------------------------------
RANDOM_SEED = 599167370 319280 1
--------------------------------------- Ionic step 1912 -------------------------------------------
--------------------------------------------
Iteration 1912( 1) number of electron 512.0000199 magnetization
--------------------------------------------
Iteration 1912( 2) number of electron 512.0000199 magnetization
--------------------------------------------
Iteration 1912( 3) number of electron 512.0000199 magnetization
--------------------------------------------
Iteration 1912( 4) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 1912( 5) number of electron 512.0000047 magnetization
--------------------------------------------
Iteration 1912( 6) number of electron 512.0000052 magnetization
--------------------------------------------
Iteration 1912( 7) number of electron 512.0000052 magnetization
--------------------------------------------
Iteration 1912( 8) number of electron 512.0000051 magnetization
--------------------------------------------
Iteration 1912( 9) number of electron 512.0000052 magnetization
--------------------------------------------
Iteration 1912( 10) number of electron 512.0000051 magnetization
--------------------------------------------
Iteration 1912( 11) number of electron 512.0000051 magnetization
--------------------------------------------
Iteration 1912( 12) number of electron 512.0000051 magnetization
--------------------------------------------
Iteration 1912( 13) number of electron 512.0000051 magnetization
--------------------------------------------
Iteration 1912( 14) number of electron 512.0000051 magnetization
--------------------------------------------
Iteration 1912( 15) number of electron 512.0000051 magnetization
--------------------------------------------
Iteration 1912( 16) number of electron 512.0000051 magnetization
--------------------------------------------
Iteration 1912( 17) number of electron 512.0000051 magnetization
--------------------------------------------
Iteration 1912( 18) number of electron 512.0000051 magnetization
--------------------------------------------
Iteration 1912( 19) number of electron 512.0000051 magnetization
--------------------------------------------
Iteration 1912( 20) number of electron 512.0000051 magnetization
--------------------------------------------
Iteration 1912( 21) number of electron 512.0000051 magnetization
--------------------------------------------
Iteration 1912( 22) number of electron 512.0000051 magnetization
--------------------------------------------
Iteration 1912( 23) number of electron 512.0000051 magnetization
--------------------------------------------
Iteration 1912( 24) number of electron 512.0000051 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -4.8141143 11.7140458 -5.3495625 2.1973676 5.9308784 -8.1953833
in kB -5.8962454 14.3471641 -6.5520533 2.6912985 7.2640391 -10.0375661
external PRESSURE = 0.6329552 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.24 kB
total pressure = 7.88 kB
Total+kin. 1.598 22.528 -0.499 3.197 7.070 -10.533
energy-cutoff : 400.00
volume of cell : 1308.13
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64023 0.48365 0.93772 1.279539 2.061001 -0.761083
2.33648 0.66458 5.69523 0.942274 1.580058 -0.137685
4.05069 2.97728 2.41127 -1.697153 0.530675 1.011968
1.60904 3.26411 4.10320 -1.295266 -1.199289 1.556006
4.78058 0.76141 7.41353 3.472864 -2.192840 -0.350163
2.47580 0.77407 12.41311 -1.176968 1.787145 -1.508418
3.97693 3.19587 8.96084 0.321685 -1.490824 0.947985
1.65623 3.12210 10.65030 0.168343 0.653777 1.776565
4.57784 5.54297 0.75406 -1.770789 -0.942382 -1.035571
2.04791 5.68884 5.92342 -1.853676 -1.493090 -2.505277
3.73413 7.95823 2.36876 -0.983181 1.276947 0.437395
1.39001 7.87228 4.04960 -1.078977 -2.278816 -1.515959
4.62395 5.57115 7.27004 -0.133789 -1.885703 -0.163917
2.29664 5.80901 12.15021 -0.100995 -2.976355 0.787347
4.04159 8.07512 8.75156 -2.448903 -1.519487 2.924385
1.40591 8.06807 10.34692 1.722777 -1.836661 -1.603093
9.77094 0.53836 1.02297 0.095859 1.967651 -3.372537
7.50695 0.76893 5.83731 -0.585881 -1.257425 0.249992
9.18212 2.99569 2.51107 -0.518205 -0.223679 0.340053
6.69568 3.13892 4.07615 0.554837 -0.584106 0.002572
10.09698 0.91750 7.46552 -1.229250 -0.904925 0.472495
7.51921 1.07544 12.44389 -0.060664 0.885114 -1.723092
9.22251 3.20740 9.06517 -2.686586 0.436564 1.229275
6.73980 3.40610 10.61486 -0.816950 0.034981 1.735250
9.67677 5.36256 0.76631 -1.231876 -1.870881 0.532422
7.13859 5.54526 5.58093 0.190677 2.913506 1.485758
8.80484 7.78497 2.24523 1.765460 0.079299 0.948558
6.38161 8.01236 3.85029 1.655538 -0.743857 0.662637
9.57310 5.66129 7.31604 0.380382 -0.665112 0.554331
7.42236 6.01235 12.16557 0.507420 -3.111788 -0.685861
9.00125 8.24341 8.81700 -0.009325 -0.274157 -1.692687
6.53457 8.24827 10.46146 1.034065 -1.071369 -1.200085
4.32332 4.51990 2.01183 0.618509 1.579202 -0.670531
2.19536 2.24030 5.29655 1.143417 0.137709 -0.092905
4.14219 2.07862 1.08019 1.057927 -1.569787 -0.381422
1.66019 4.81126 4.53316 -0.338183 0.591653 0.918240
2.37135 3.07164 2.71194 1.605077 -0.680465 -0.387469
0.57789 9.77658 0.05293 0.010962 -0.157146 0.776982
3.87118 5.73642 12.55453 0.568820 -0.022746 1.756139
4.17172 4.72724 8.59724 0.254220 1.613325 -0.759687
2.34561 2.42746 12.02962 -0.058893 -1.758932 -1.115920
4.40149 2.26118 7.67678 -0.054541 1.496151 0.399689
1.87220 4.73839 10.96825 0.462077 0.129065 -0.022225
2.39714 2.79951 9.23645 0.200808 -0.006470 -0.094947
1.39659 0.50414 6.98022 -0.178745 -0.529487 0.593431
3.51742 5.21851 6.10863 3.269348 -0.931248 1.454129
3.84082 9.57593 1.98271 -0.096321 -1.163864 0.080818
2.19609 7.18137 5.38321 -1.739904 2.481998 -1.077902
4.35581 7.10126 1.20012 0.656691 -1.524976 -2.477964
1.39098 9.47937 4.07572 0.520325 1.017234 0.813825
2.20594 7.48240 2.64354 -0.350649 0.357770 0.455966
0.97530 4.90279 0.29526 0.555285 0.135532 -0.110356
3.54436 10.22802 12.45357 0.351247 -0.639459 0.180970
4.21409 9.59988 8.40549 0.094987 2.290377 -1.202814
1.97219 7.24258 11.64803 0.066844 2.319213 -0.670377
4.52841 7.11322 7.58084 0.453854 0.882681 -0.922394
1.49104 9.61002 10.71701 1.046766 2.566248 1.409940
2.35222 7.84093 8.94210 0.087899 0.010758 1.274791
1.01744 5.30419 7.09121 -0.979819 0.008031 0.226007
3.41240 10.03240 5.76351 -0.806229 -0.271831 -0.309598
9.27799 4.59354 2.21854 0.781017 0.821216 -1.498908
7.34305 2.24914 5.30162 0.567747 2.110342 0.472247
9.63005 2.21645 1.14295 0.389608 -1.744253 0.642778
6.63393 4.76426 4.31382 0.076178 -1.818789 -1.311104
7.58651 2.67165 2.81032 0.451373 0.555924 -0.736092
6.32619 0.44294 0.64474 -3.930961 -1.325099 1.644356
8.88043 5.42952 12.75688 -0.494570 0.841710 -0.729791
9.09895 4.79225 8.66138 0.925885 1.085484 -0.929908
7.28067 2.64693 12.06003 -0.123967 0.679293 -2.015726
9.84760 2.51092 7.75509 0.180452 -1.134238 -0.557890
6.85306 5.09935 10.84055 1.230323 -0.988971 0.841018
7.54928 2.79574 9.33211 1.635623 0.625705 -0.419758
6.44567 0.49610 7.01087 -2.613775 0.491937 1.187859
8.66782 5.22618 6.01437 0.467049 -0.495849 0.521599
9.07365 9.35720 1.86588 -0.547949 -0.187240 1.334729
7.19179 7.14825 5.06196 -1.209790 -0.683019 0.549465
9.46786 6.90882 1.03901 -0.552279 1.405195 -0.232400
6.55212 9.60210 4.19405 0.417549 -0.731588 -0.488887
7.21166 7.61332 2.45196 -0.629041 0.119103 0.344056
6.03820 5.25328 0.20112 -0.208417 -0.228332 1.253025
9.02459 0.82200 12.90578 1.220439 -0.951357 0.374807
9.36507 9.83893 8.48698 0.206044 -0.515180 -0.425426
7.28456 7.53679 11.77853 0.565580 1.642145 -1.089372
9.42967 7.26156 7.46421 -0.554865 1.386682 1.736830
6.61022 9.83681 10.76665 0.015289 1.212416 1.419517
7.39553 8.06998 8.96786 -1.406687 -0.032578 1.837583
6.13126 5.11413 6.86311 0.534118 0.836579 -1.051570
8.52470 10.10639 5.97649 0.330335 0.730768 0.028623
5.09217 2.44841 3.89675 -2.529232 0.065842 -0.825007
4.92907 2.89234 10.51843 1.127289 1.727463 -2.015664
4.68627 7.44704 3.75658 0.876301 1.589144 1.004189
4.87577 7.44731 10.34853 -0.577612 4.474442 -0.246360
10.17091 2.46745 3.97458 -0.440229 1.108686 -0.791453
10.03869 2.84102 10.66598 1.664295 1.880869 -1.177368
9.83526 7.33036 3.73429 0.773816 0.465538 1.626198
9.86535 7.67371 10.30778 0.128026 3.450997 0.421246
0.53543 1.48694 3.65177 -0.334694 -1.058466 -0.007907
4.48877 2.54775 4.83452 0.377426 -0.100670 -0.600222
10.07040 1.79982 10.89337 -0.682359 -0.880874 0.574955
4.33352 3.44364 11.21750 -0.142167 0.166590 1.085484
-0.09808 6.12799 3.72278 -0.735428 0.417614 0.132340
4.23172 7.77226 4.70083 -0.024126 -0.787658 0.101805
9.63979 6.71383 10.61960 -0.194828 -2.294398 0.278018
4.33900 7.89928 11.26839 0.520567 -1.072295 -1.279833
5.37038 1.40668 3.72380 -0.328719 -0.402920 0.204981
9.49802 2.24548 4.83850 0.999247 0.409168 -0.477059
4.92847 1.85470 10.65852 -0.177335 -1.823558 0.698971
9.82257 3.59692 11.44908 -0.710022 -0.799675 0.085348
4.77411 6.42302 3.44957 -0.267268 -1.243411 0.889845
9.31710 7.59886 4.71168 0.267522 -0.570389 -0.985573
4.85655 6.41189 10.19824 0.114064 -1.743544 0.439939
9.63453 8.34176 11.22998 -0.247304 -0.723372 -1.282795
-----------------------------------------------------------------------------------
total drift: 0.014607 0.007633 -0.000283
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.1583631970 eV
energy without entropy= -811.1859199134 energy(sigma->0) = -811.16754877
d Force = 0.8250325E+00[-0.181E+02, 0.198E+02] d Energy = 0.9131920E+00-0.882E-01
d Force = 0.5786821E+02[ 0.892E+02, 0.265E+02] d Ewald = 0.1017589E+03-0.439E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 319970 1
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 1913 -------------------------------------------
RANDOM_SEED = 599167370 320660 1
--------------------------------------- Ionic step 1914 -------------------------------------------
RANDOM_SEED = 599167370 321350 1
--------------------------------------- Ionic step 1915 -------------------------------------------
RANDOM_SEED = 599167370 322040 1
--------------------------------------- Ionic step 1916 -------------------------------------------
RANDOM_SEED = 599167370 322730 1
--------------------------------------- Ionic step 1917 -------------------------------------------
RANDOM_SEED = 599167370 323420 1
--------------------------------------- Ionic step 1918 -------------------------------------------
RANDOM_SEED = 599167370 324110 1
--------------------------------------- Ionic step 1919 -------------------------------------------
RANDOM_SEED = 599167370 324800 1
--------------------------------------- Ionic step 1920 -------------------------------------------
RANDOM_SEED = 599167370 325490 1
--------------------------------------- Ionic step 1921 -------------------------------------------
RANDOM_SEED = 599167370 326180 1
--------------------------------------- Ionic step 1922 -------------------------------------------
RANDOM_SEED = 599167370 326870 1
--------------------------------------- Ionic step 1923 -------------------------------------------
RANDOM_SEED = 599167370 327560 1
--------------------------------------- Ionic step 1924 -------------------------------------------
RANDOM_SEED = 599167370 328250 1
--------------------------------------- Ionic step 1925 -------------------------------------------
RANDOM_SEED = 599167370 328940 1
--------------------------------------- Ionic step 1926 -------------------------------------------
RANDOM_SEED = 599167370 329630 1
--------------------------------------- Ionic step 1927 -------------------------------------------
RANDOM_SEED = 599167370 330320 1
--------------------------------------- Ionic step 1928 -------------------------------------------
RANDOM_SEED = 599167370 331010 1
--------------------------------------- Ionic step 1929 -------------------------------------------
RANDOM_SEED = 599167370 331700 1
--------------------------------------- Ionic step 1930 -------------------------------------------
RANDOM_SEED = 599167370 332390 1
--------------------------------------- Ionic step 1931 -------------------------------------------
RANDOM_SEED = 599167370 333080 1
--------------------------------------- Ionic step 1932 -------------------------------------------
RANDOM_SEED = 599167370 333770 1
--------------------------------------- Ionic step 1933 -------------------------------------------
RANDOM_SEED = 599167370 334460 1
--------------------------------------- Ionic step 1934 -------------------------------------------
RANDOM_SEED = 599167370 335150 1
--------------------------------------- Ionic step 1935 -------------------------------------------
RANDOM_SEED = 599167370 335840 1
--------------------------------------- Ionic step 1936 -------------------------------------------
RANDOM_SEED = 599167370 336530 1
--------------------------------------- Ionic step 1937 -------------------------------------------
RANDOM_SEED = 599167370 337220 1
--------------------------------------- Ionic step 1938 -------------------------------------------
RANDOM_SEED = 599167370 337910 1
--------------------------------------- Ionic step 1939 -------------------------------------------
RANDOM_SEED = 599167370 338600 1
--------------------------------------- Ionic step 1940 -------------------------------------------
RANDOM_SEED = 599167370 339290 1
--------------------------------------- Ionic step 1941 -------------------------------------------
RANDOM_SEED = 599167370 339980 1
--------------------------------------- Ionic step 1942 -------------------------------------------
RANDOM_SEED = 599167370 340670 1
--------------------------------------- Ionic step 1943 -------------------------------------------
RANDOM_SEED = 599167370 341360 1
--------------------------------------- Ionic step 1944 -------------------------------------------
--------------------------------------------
Iteration 1944( 1) number of electron 512.0000051 magnetization
--------------------------------------------
Iteration 1944( 2) number of electron 512.0000051 magnetization
--------------------------------------------
Iteration 1944( 3) number of electron 512.0000051 magnetization
--------------------------------------------
Iteration 1944( 4) number of electron 511.9999896 magnetization
--------------------------------------------
Iteration 1944( 5) number of electron 511.9999901 magnetization
--------------------------------------------
Iteration 1944( 6) number of electron 511.9999904 magnetization
--------------------------------------------
Iteration 1944( 7) number of electron 511.9999903 magnetization
--------------------------------------------
Iteration 1944( 8) number of electron 511.9999902 magnetization
--------------------------------------------
Iteration 1944( 9) number of electron 511.9999903 magnetization
--------------------------------------------
Iteration 1944( 10) number of electron 511.9999903 magnetization
--------------------------------------------
Iteration 1944( 11) number of electron 511.9999903 magnetization
--------------------------------------------
Iteration 1944( 12) number of electron 511.9999903 magnetization
--------------------------------------------
Iteration 1944( 13) number of electron 511.9999903 magnetization
--------------------------------------------
Iteration 1944( 14) number of electron 511.9999903 magnetization
--------------------------------------------
Iteration 1944( 15) number of electron 511.9999903 magnetization
--------------------------------------------
Iteration 1944( 16) number of electron 511.9999903 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 6.5433245 -11.7808123 11.2754626 0.2556228 8.0720376 -9.8941148
in kB 8.0414480 -14.4780821 13.8570303 0.3141488 9.9201668 -12.1594168
external PRESSURE = 2.4734654 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.30 kB
total pressure = 8.77 kB
Total+kin. 14.291 -8.765 20.796 1.085 10.738 -12.420
energy-cutoff : 400.00
volume of cell : 1303.69
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59078 0.62878 0.98980 0.591239 -0.791127 0.273943
2.32099 0.74086 5.74495 -0.555773 0.229359 -1.163432
3.84557 3.10827 2.56559 -0.207219 -1.758734 -1.391147
1.45043 3.10926 4.04143 -2.047659 -0.592559 3.171640
4.83107 0.54941 7.30163 0.442930 2.500868 -0.578041
2.46965 0.84089 12.35052 1.436956 0.155479 1.949328
4.08759 3.00168 9.00039 0.402496 1.114869 1.916554
1.67174 3.18451 10.57691 0.511489 0.974832 0.584751
4.44315 5.46531 0.84562 0.290390 0.155819 -2.580397
2.01449 5.52341 5.76806 -1.345333 1.036318 0.681374
3.77449 7.90309 2.48121 -2.311444 0.276146 -2.508438
1.26700 7.90432 3.96956 -1.181208 -1.539083 2.570723
4.59559 5.48413 7.26450 -1.252203 -0.151441 0.348164
2.28207 5.73146 12.18768 1.035121 -0.000151 -1.502445
3.89860 7.95531 8.71710 -0.877031 0.421079 2.480802
1.48132 8.12499 10.32825 -0.771273 -2.749262 1.060837
9.75208 0.39353 0.89983 1.483534 2.198361 2.422298
7.53736 0.79363 5.88247 -2.960635 1.089060 -1.887662
9.06810 2.99237 2.47754 1.125791 -1.256471 0.735484
6.67929 2.96109 4.02118 -0.575903 0.429442 -0.351034
10.06334 0.85239 7.57352 -0.980021 2.054275 -0.039618
7.52505 1.05850 12.50734 0.408256 1.433548 -1.890923
8.95906 3.33164 9.11912 2.706881 -0.209722 1.427128
6.70089 3.42286 10.82852 0.806731 -2.491383 0.287691
9.49088 5.34925 0.77599 4.046422 0.242434 -1.758267
7.08204 5.52824 5.53352 -0.637565 0.726631 -0.616925
8.80538 7.71652 2.27778 0.957478 2.265234 1.968078
6.54888 8.05224 3.94939 -3.531172 -0.108819 -1.035568
9.54150 5.67230 7.26475 3.072480 -0.208147 0.799235
7.33502 5.90337 12.30953 0.640103 0.234122 -0.303662
8.94171 8.15243 8.76523 -1.871300 0.326512 0.298294
6.49019 8.23436 10.46138 -1.229473 0.445810 1.106335
4.07610 4.65978 2.17368 -0.059914 -0.330706 0.772262
2.22774 2.36342 5.32023 0.446575 -2.022319 0.334707
4.28285 2.24793 1.16722 0.020714 -0.733519 1.102622
1.49060 4.67816 4.52018 -0.103057 -0.943128 -1.540473
2.17295 2.80370 2.66987 2.250544 0.363420 -1.109426
1.14573 0.11730 0.50498 -0.056420 -0.609221 0.004282
3.87228 5.53291 12.59726 0.450089 0.010585 1.921644
4.38315 4.53645 8.55382 -0.380396 1.370494 -0.524569
2.22918 2.33055 11.85143 0.801259 0.600430 0.255539
4.61144 2.12108 7.77781 0.039226 -0.946113 -0.933735
2.08723 4.78654 10.89029 -0.538906 -2.110514 -0.988008
2.48741 2.74024 9.23797 0.128437 -0.103813 -0.430275
1.44726 0.55201 7.14709 0.050747 0.250458 -1.249021
3.55394 5.13930 6.03895 0.989491 -0.242755 0.713926
3.75212 9.52077 2.02954 0.938383 -0.062515 -0.531580
1.86891 7.08636 5.37170 -0.044981 1.536432 -0.949169
4.06477 7.00952 1.06428 0.445267 1.352529 1.514044
1.28410 9.54447 4.09348 0.496765 1.028469 2.169710
2.17792 7.49595 2.75167 1.266496 -0.131942 -1.432038
0.82797 4.87532 0.11398 -1.613103 -0.051441 2.334002
3.59053 10.26820 12.52168 -1.862162 0.829565 -0.576770
3.92023 9.48590 8.19697 0.414539 -0.621981 1.496317
2.08059 7.19628 11.59194 -0.339052 1.978217 -0.599668
4.48159 7.09354 7.53079 0.193370 -1.297597 -0.905673
1.64121 9.63958 10.80069 0.074597 0.036796 -1.066441
2.30059 7.77261 8.96463 -1.153252 -0.257110 0.002974
1.04065 5.23361 7.06842 -1.272561 0.414490 -0.652823
3.38706 9.96346 5.66949 -0.149502 0.672259 0.169338
9.43919 4.58622 2.16479 -0.938620 -1.552023 0.977371
7.40290 2.38830 5.41051 -0.557744 -0.795544 -0.450674
9.51233 2.02584 1.23670 0.627171 -0.401253 0.131935
6.58464 4.61160 4.22023 1.296250 0.948719 1.504659
7.50005 2.64428 2.59631 -2.153724 0.570590 1.366536
6.18187 0.35083 0.57073 -1.990392 -0.492708 2.477462
8.87023 5.42938 12.69485 -1.566666 0.735389 0.070029
9.35674 4.86548 8.67419 -1.697521 0.140088 -0.449235
7.36734 2.72329 12.20041 0.399711 -1.740456 -0.828432
9.55581 2.39367 7.95799 1.004380 -1.620129 -1.580568
7.09087 4.94489 11.05338 -0.744796 0.988109 -1.035092
7.47755 2.81006 9.47208 -1.024347 1.068571 0.206215
6.42922 0.51686 7.02711 -0.391130 -0.797566 -0.234839
8.62337 5.31444 5.99457 -0.173628 -1.303506 -0.111650
9.04962 9.35711 1.96160 -0.309928 -0.927356 -0.576223
7.12403 7.14548 5.10382 0.404948 -1.764498 2.181527
9.54150 6.94486 1.09079 -0.759865 -0.795693 -1.425631
6.62844 9.68021 4.15480 0.902499 0.000339 1.181195
7.19351 7.58890 2.54799 0.579000 -0.265146 -1.374744
6.06236 5.28125 0.46926 -1.794098 -0.840276 1.373186
9.09205 0.62980 12.82034 -1.675406 -0.554369 -1.017082
9.37887 9.68426 8.48162 -0.222673 -0.166802 0.742079
7.07575 7.41386 11.82028 0.727478 1.200264 -1.371545
9.33972 7.27311 7.48057 -0.089384 -0.483893 -0.534420
6.61673 9.87496 10.88993 -0.063414 -0.952365 -0.327027
7.24755 8.09371 9.00234 1.190430 -0.283128 0.438098
6.10342 5.29399 6.84116 2.387261 -0.365488 -1.816222
8.93277 0.45276 6.44339 2.836508 -1.002717 0.306057
4.87871 2.50318 3.98520 0.150276 2.105569 1.049912
4.98990 2.94179 10.71405 -1.760468 -0.847848 -1.396509
4.70563 7.48754 3.91232 2.406279 -1.854297 2.188751
4.64364 7.58649 10.38977 3.372206 -0.672034 -2.229895
9.83543 2.57034 4.16111 1.491835 -0.048792 -1.471186
10.06747 2.95879 10.59796 -1.191635 0.423446 -1.182481
9.71368 7.27766 3.85693 -1.001242 0.335304 0.238532
9.82907 7.69427 10.21792 0.959715 -0.406715 2.302417
9.78859 1.47944 4.44361 0.227705 0.828945 -0.847671
4.52937 2.84431 5.02860 0.267010 -0.198072 -1.445518
9.67972 2.03400 11.00829 0.615149 -0.961502 -0.331089
4.39588 3.47632 11.50147 0.248326 -0.664532 -0.551918
9.63885 6.16973 4.11044 0.484555 1.248180 -0.662405
4.42849 7.68940 4.94772 -0.868499 1.578350 -0.004091
9.82398 6.62929 10.50695 0.104128 -0.116035 -0.678499
4.20855 8.12077 11.17107 -1.050281 0.939873 1.492418
4.86040 1.45879 4.01597 -0.416646 -2.077506 -0.123196
9.50049 3.09028 5.05007 -0.385899 0.555108 -0.010653
4.96589 1.82344 10.80882 0.123800 0.548398 0.744617
9.87681 3.53712 11.47051 -0.635535 1.348728 0.934207
4.63274 6.36446 4.28371 0.440093 1.262887 -1.978354
9.08637 7.73104 4.68066 0.914579 -0.078605 -0.513804
4.68251 6.47486 10.65207 -0.136072 1.324286 -0.537685
9.32607 8.07929 11.14365 0.411281 0.440895 -0.563739
-----------------------------------------------------------------------------------
total drift: 0.029241 -0.006050 0.021919
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.7694968026 eV
energy without entropy= -810.8230868771 energy(sigma->0) = -810.78736016
d Force =-0.8757440E+00[-0.179E+02, 0.161E+02] d Energy =-0.3888664E+00-0.487E+00
d Force =-0.2129817E+01[ 0.881E+02,-0.924E+02] d Ewald = 0.2836507E+02-0.305E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 342050 1
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 1945 -------------------------------------------
RANDOM_SEED = 599167370 342740 1
--------------------------------------- Ionic step 1946 -------------------------------------------
RANDOM_SEED = 599167370 343430 1
--------------------------------------- Ionic step 1947 -------------------------------------------
RANDOM_SEED = 599167370 344120 1
--------------------------------------- Ionic step 1948 -------------------------------------------
RANDOM_SEED = 599167370 344810 1
--------------------------------------- Ionic step 1949 -------------------------------------------
RANDOM_SEED = 599167370 345500 1
--------------------------------------- Ionic step 1950 -------------------------------------------
RANDOM_SEED = 599167370 346190 1
--------------------------------------- Ionic step 1951 -------------------------------------------
RANDOM_SEED = 599167370 346880 1
--------------------------------------- Ionic step 1952 -------------------------------------------
RANDOM_SEED = 599167370 347570 1
--------------------------------------- Ionic step 1953 -------------------------------------------
RANDOM_SEED = 599167370 348260 1
--------------------------------------- Ionic step 1954 -------------------------------------------
RANDOM_SEED = 599167370 348950 1
--------------------------------------- Ionic step 1955 -------------------------------------------
RANDOM_SEED = 599167370 349640 1
--------------------------------------- Ionic step 1956 -------------------------------------------
RANDOM_SEED = 599167370 350330 1
--------------------------------------- Ionic step 1957 -------------------------------------------
RANDOM_SEED = 599167370 351020 1
--------------------------------------- Ionic step 1958 -------------------------------------------
RANDOM_SEED = 599167370 351710 1
--------------------------------------- Ionic step 1959 -------------------------------------------
RANDOM_SEED = 599167370 352400 1
--------------------------------------- Ionic step 1960 -------------------------------------------
RANDOM_SEED = 599167370 353090 1
--------------------------------------- Ionic step 1961 -------------------------------------------
--------------------------------------------
Iteration 1961( 1) number of electron 511.9999903 magnetization
--------------------------------------------
Iteration 1961( 2) number of electron 511.9999903 magnetization
--------------------------------------------
Iteration 1961( 3) number of electron 511.9999903 magnetization
--------------------------------------------
Iteration 1961( 4) number of electron 512.0000160 magnetization
--------------------------------------------
Iteration 1961( 5) number of electron 512.0000158 magnetization
--------------------------------------------
Iteration 1961( 6) number of electron 512.0000156 magnetization
--------------------------------------------
Iteration 1961( 7) number of electron 512.0000157 magnetization
--------------------------------------------
Iteration 1961( 8) number of electron 512.0000156 magnetization
--------------------------------------------
Iteration 1961( 9) number of electron 512.0000157 magnetization
--------------------------------------------
Iteration 1961( 10) number of electron 512.0000157 magnetization
--------------------------------------------
Iteration 1961( 11) number of electron 512.0000157 magnetization
--------------------------------------------
Iteration 1961( 12) number of electron 512.0000157 magnetization
--------------------------------------------
Iteration 1961( 13) number of electron 512.0000157 magnetization
--------------------------------------------
Iteration 1961( 14) number of electron 512.0000157 magnetization
--------------------------------------------
Iteration 1961( 15) number of electron 512.0000157 magnetization
--------------------------------------------
Iteration 1961( 16) number of electron 512.0000157 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 4.5418471 19.9037412 11.6810613 0.9433513 7.1190536 -6.8112333
in kB 5.5667695 24.3952595 14.3170332 1.1562298 8.7255536 -8.3482699
external PRESSURE = 14.7596874 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.92 kB
total pressure = 21.68 kB
Total+kin. 12.221 31.421 21.410 1.242 8.054 -7.377
energy-cutoff : 400.00
volume of cell : 1307.19
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.53562 0.55464 0.91284 0.821794 -2.266069 1.237414
2.28178 0.75151 5.84998 1.959592 -0.699175 -1.943641
3.88851 3.04121 2.50616 -0.350879 -1.936064 -1.228745
1.48125 2.99662 4.10856 -0.932657 1.693767 -0.947147
4.86827 0.66333 7.28825 -0.802056 -1.305126 -0.456141
2.49847 0.88793 12.19236 -1.888605 -0.618298 1.981208
4.09079 3.01003 9.06544 -0.880868 0.666073 -0.093716
1.61495 3.24414 10.50535 0.805416 1.511668 3.660702
4.49842 5.52389 0.87423 -1.605571 -1.728417 -0.471212
1.94902 5.51959 5.82347 -0.397506 -1.106226 0.276991
3.66987 7.86923 2.31717 -3.371155 1.504581 1.327918
1.27637 7.92426 4.13804 0.525846 -1.265279 -1.658488
4.73497 5.34043 7.19768 -4.017659 1.974974 1.678216
2.40123 5.75454 12.11071 0.820491 -0.311591 1.728462
3.81284 7.95737 8.69728 2.485072 -0.268661 0.333142
1.41660 8.01650 10.29650 0.891266 -0.674565 3.063408
9.87964 0.60651 0.89366 0.501001 0.675671 -1.086342
7.50674 0.71655 5.88087 1.863545 0.422930 -0.033145
9.04099 2.98787 2.43767 1.915363 0.081949 0.877241
6.60891 2.94314 3.97223 -0.914953 0.550160 0.108036
10.04035 0.88820 7.57965 -1.059834 -3.973322 -1.104524
7.52814 0.97581 12.54386 0.176362 4.048650 3.410211
8.86381 3.22297 9.15970 0.504811 2.775674 0.198534
6.57905 3.28493 10.83204 1.896244 0.358406 1.391005
9.66184 5.37805 0.70977 -1.039107 -1.564232 -0.933432
7.15029 5.49558 5.45963 -0.031720 -0.229868 0.430356
8.91456 7.90133 2.30897 -1.255496 1.050246 -1.607544
6.44474 8.03007 3.89713 -2.009559 -1.354020 0.770851
9.50811 5.68719 7.34432 0.946161 -1.862186 0.322561
7.30953 5.83322 12.28180 0.475375 0.388185 0.044070
8.89264 8.17702 8.85761 1.416111 -0.393001 -1.291567
6.51413 8.26468 10.52977 -1.423636 -2.086978 0.775654
4.03650 4.60259 2.21303 1.423869 2.650284 -1.570713
2.20968 2.27759 5.32595 0.938946 -0.915422 1.307258
4.35884 2.07344 1.22584 -1.335264 2.978006 0.581450
1.48786 4.60281 4.53611 -0.062221 0.431650 0.516900
2.26332 2.93032 2.67298 -0.162594 -0.767430 0.607772
1.19504 0.21014 0.42651 0.627663 -0.729720 -1.180294
3.96906 5.60840 12.68196 -1.694007 -0.452453 -0.101927
4.39373 4.55794 8.59559 0.142243 -0.356130 0.057397
2.17822 2.43926 11.87765 0.347797 -0.103568 -1.252589
4.60143 2.14006 7.78084 -0.275524 1.519912 0.318649
2.24367 4.78778 10.86530 -0.994991 -1.748834 -1.659589
2.39807 2.75869 9.26247 2.966736 -0.770723 -3.149401
1.38779 0.64964 7.18656 1.410540 0.253238 -0.452031
3.45976 5.03998 6.17048 1.130074 -0.156885 0.210526
3.68749 9.42715 1.94198 0.277354 1.875212 -1.630843
1.93862 7.08057 5.39490 -0.233231 0.890542 -0.043684
4.10701 7.10194 0.98957 1.042944 -1.313486 -0.045675
1.34053 9.53599 4.24121 0.217540 1.084121 1.789393
2.04377 7.49237 2.72337 1.165777 0.156996 0.054272
0.91368 4.81199 0.06784 -0.750398 0.512979 1.204830
3.49470 10.29382 12.45314 0.540219 0.284289 -0.422013
3.92032 9.54179 8.20231 -0.271937 -1.695161 0.722033
2.14974 7.25984 11.71224 -1.173557 2.250039 -2.057297
4.50472 6.97690 7.54968 -0.090150 -0.232290 0.225838
1.65843 9.58726 10.64847 0.153869 1.329228 0.468442
2.27799 7.60241 9.01945 -0.674964 -0.339659 -1.184842
0.97529 5.30619 7.17513 -0.844684 -0.042243 -0.866549
3.94740 0.33513 5.93565 -1.273246 0.620442 1.558298
9.21419 4.53374 2.04799 0.855786 1.469257 -0.473893
7.29380 2.22624 5.26746 0.431408 -0.364203 1.379239
9.69812 2.18013 1.23187 0.211636 -0.812591 -1.132742
6.72407 4.58985 4.17890 0.317097 -0.002400 0.320622
7.50861 2.68294 2.66439 -1.855589 -0.869172 -0.507201
6.15103 0.45446 0.69550 0.573858 -1.452385 -0.856253
8.83979 5.51872 12.68526 0.897464 0.049205 0.668322
8.84990 4.83020 8.59717 1.141607 -0.911537 -0.042083
7.40922 2.58690 12.10679 -0.447045 -0.787537 -1.158332
9.34453 2.19310 8.01162 -0.353482 2.471145 0.003296
6.93020 4.87803 11.04137 -0.866273 -0.504925 -0.342449
7.30580 2.88877 9.41591 -0.173899 -0.549383 0.043393
6.42302 0.35555 7.02345 0.675268 0.233013 0.212223
8.64058 5.23421 6.05826 -0.045574 -0.348091 -1.371302
9.11358 9.49622 1.82560 -0.525057 -2.367717 2.268049
6.90723 7.06883 5.19838 0.268065 0.668213 -0.789213
9.35506 6.90785 1.08140 0.499209 1.038666 0.019475
6.68270 9.58374 4.27358 -0.017447 -0.922135 -1.096992
7.23090 7.67015 2.53960 1.550594 0.018512 -0.592465
5.96986 5.11385 0.41723 1.219766 0.268163 0.321822
9.08915 0.73917 12.91734 -0.435866 -0.457162 -0.591254
9.51445 9.61741 8.50046 -0.724095 1.074946 -0.122871
7.26230 7.34919 11.70655 -0.609197 0.716333 -0.206014
9.30947 7.24513 7.52982 -0.615218 1.575266 1.094506
6.60574 9.76034 11.11244 -0.745581 -1.178030 -2.703449
7.32307 8.01605 9.14171 -0.586639 0.662073 -0.440064
6.16361 5.02620 6.68043 1.202560 -0.398368 -0.543299
8.64254 10.03774 5.94624 -1.437981 1.446994 0.714560
4.83672 2.36907 3.89174 1.167003 3.928781 0.403469
4.88530 2.78611 10.72458 -3.239202 0.341245 1.330852
4.56685 7.67479 3.82655 2.148096 -1.571497 1.105655
4.73326 7.68912 10.33631 0.499485 2.665773 0.422963
9.93986 2.56117 3.99211 -0.278447 5.385115 -0.563189
10.03111 3.10242 10.59620 -0.833955 1.026233 2.001645
9.73626 7.53270 3.83802 1.235418 -4.368163 -1.246712
9.85184 7.63540 10.26818 0.594350 2.702164 0.921254
9.62869 1.66084 4.25952 -0.816421 -4.435457 1.135761
4.41704 2.84381 4.79985 0.113419 -0.552629 0.068828
9.89003 2.10507 11.10650 0.126320 0.746595 -0.435986
4.15246 3.46972 11.42844 1.986755 -1.358021 -1.457015
9.71966 6.27719 3.83000 0.111788 2.939568 0.003525
4.20836 8.09375 4.77063 -0.388320 0.625596 -0.301140
9.76157 6.62816 10.11654 -0.237197 -3.251123 0.631784
4.22513 8.07952 11.28216 0.303884 0.044849 -1.272151
4.91723 1.34446 3.91410 -0.397581 -2.607594 0.168674
9.44166 3.26137 4.75806 0.674169 -0.699055 -0.691903
4.72349 1.75233 11.15405 0.392281 0.809213 -0.619281
10.04402 3.91488 11.54035 -1.104884 -1.717820 -2.180995
4.35890 6.59676 4.05026 0.660240 0.107210 -0.133101
9.07456 7.77990 4.57552 -1.553487 0.873583 2.544375
4.83620 6.67878 10.60722 -0.041720 -2.003216 -0.186564
9.52209 8.04236 11.25384 -0.165816 -0.660240 -0.486361
-----------------------------------------------------------------------------------
total drift: -0.066456 0.010048 0.005966
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.8779755927 eV
energy without entropy= -810.9417010238 energy(sigma->0) = -810.89921740
d Force = 0.1786654E+00[-0.150E+02, 0.153E+02] d Energy = 0.1084788E+00 0.702E-01
d Force =-0.1334765E+03[-0.104E+03,-0.163E+03] d Ewald =-0.1503070E+03 0.168E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 353780 1
maximum distance moved by ions : 0.17E-01
--------------------------------------- Ionic step 1962 -------------------------------------------
RANDOM_SEED = 599167370 354470 1
--------------------------------------- Ionic step 1963 -------------------------------------------
RANDOM_SEED = 599167370 355160 1
--------------------------------------- Ionic step 1964 -------------------------------------------
RANDOM_SEED = 599167370 355850 1
--------------------------------------- Ionic step 1965 -------------------------------------------
RANDOM_SEED = 599167370 356540 1
--------------------------------------- Ionic step 1966 -------------------------------------------
RANDOM_SEED = 599167370 357230 1
--------------------------------------- Ionic step 1967 -------------------------------------------
RANDOM_SEED = 599167370 357920 1
--------------------------------------- Ionic step 1968 -------------------------------------------
RANDOM_SEED = 599167370 358610 1
--------------------------------------- Ionic step 1969 -------------------------------------------
RANDOM_SEED = 599167370 359300 1
--------------------------------------- Ionic step 1970 -------------------------------------------
RANDOM_SEED = 599167370 359990 1
--------------------------------------- Ionic step 1971 -------------------------------------------
--------------------------------------------
Iteration 1971( 1) number of electron 512.0000157 magnetization
--------------------------------------------
Iteration 1971( 2) number of electron 512.0000157 magnetization
--------------------------------------------
Iteration 1971( 3) number of electron 512.0000157 magnetization
--------------------------------------------
Iteration 1971( 4) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 1971( 5) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 1971( 6) number of electron 512.0000080 magnetization
--------------------------------------------
Iteration 1971( 7) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 1971( 8) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 1971( 9) number of electron 512.0000080 magnetization
--------------------------------------------
Iteration 1971( 10) number of electron 512.0000080 magnetization
--------------------------------------------
Iteration 1971( 11) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 1971( 12) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 1971( 13) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 1971( 14) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 1971( 15) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 1971( 16) number of electron 512.0000081 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -9.0283414 -9.5834818 10.2771690 8.4010718 -11.0837609 -1.6048622
in kB -11.0239015 -11.7017463 12.5487611 10.2579847 -13.5336363 -1.9595895
external PRESSURE = -3.3922956 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.11 kB
total pressure = 2.72 kB
Total+kin. -4.832 -6.311 19.290 10.714 -14.002 -2.999
energy-cutoff : 400.00
volume of cell : 1312.15
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.51564 0.59716 0.89176 -0.909589 0.983587 -0.900342
2.35412 0.84741 5.82233 -0.031382 -1.375864 0.776177
3.84574 3.12576 2.46945 -0.551086 0.582521 2.359330
1.44633 3.08351 4.08292 -1.885660 1.519204 2.654025
4.91094 0.64400 7.34385 -1.668460 0.826797 0.486360
2.39821 0.91318 12.21858 2.081834 -0.392274 1.278757
3.97270 2.98501 9.10453 3.574719 1.058850 -0.785154
1.67745 3.26717 10.58395 -2.007959 1.470898 -1.371943
4.48439 5.45462 0.86850 0.255721 3.226591 -0.573331
1.88969 5.53426 5.84768 1.980679 1.047664 0.531824
3.59503 7.96207 2.31781 3.409773 0.005072 -0.923492
1.26935 7.94093 4.08548 0.322778 -1.291213 1.032934
4.71902 5.36316 7.29302 -0.964228 -0.611359 -2.029562
2.39820 5.77348 12.21619 -0.187795 0.155213 -1.495599
3.84113 7.99154 8.68208 -0.195818 -2.212232 1.202278
1.48604 7.99293 10.51944 -1.645734 1.649297 -3.422618
9.89413 0.62484 0.84886 1.842493 -0.714113 2.086373
7.58579 0.63413 5.90362 -1.538240 1.835473 -1.780288
9.07169 3.03360 2.45950 -1.070557 0.586031 0.009612
6.63928 2.90255 4.00067 0.608971 -0.150155 1.206537
10.06073 0.81220 7.50334 -0.186474 1.824361 0.856505
7.49819 1.01857 12.68764 -0.181143 -1.794037 -1.955205
8.84035 3.25654 9.15246 -0.289042 -1.268779 -1.605636
6.58057 3.28988 10.87337 -1.009197 -1.649480 -0.794162
9.62037 5.33268 0.63411 0.838995 0.342648 0.880483
7.14538 5.49591 5.48417 1.480344 -1.019262 1.498960
8.97158 7.93643 2.29750 -1.068512 -3.494899 1.205585
6.42293 8.04908 3.91545 0.373343 -0.537853 -0.011484
9.55168 5.59401 7.32933 -1.416385 0.833286 -0.916126
7.35653 5.81332 12.36406 -0.988776 -0.147563 -2.251770
8.92732 8.18152 8.91155 0.147094 0.238738 -0.180008
6.46593 8.17151 10.62259 1.691521 -0.317640 -1.371751
4.11540 4.78242 2.25960 -0.585612 -2.298525 0.716190
2.31880 2.35832 5.31060 -0.763908 0.482740 -0.655529
4.31495 2.32492 1.18746 0.643667 -3.308564 -2.263613
1.41722 4.70996 4.55097 0.095199 -1.325792 -0.929922
2.18569 2.86642 2.69546 1.822572 0.272026 -1.305215
1.27132 0.19937 0.46610 -1.943799 0.157186 -0.169743
3.92412 5.67860 12.72024 -0.539973 -1.224185 -0.318830
4.40624 4.46865 8.54081 -0.308099 -0.393222 2.434969
2.23801 2.49574 11.85672 0.048036 -1.923337 0.843828
4.53248 2.15003 7.81083 0.729013 -0.622526 0.108266
2.26477 4.76996 10.90015 -0.301168 1.207688 0.501240
2.40873 2.79770 9.16314 -2.740936 -0.105152 1.104815
1.43723 0.63404 7.15422 -0.850302 0.676694 -0.075638
3.42276 5.04668 6.25476 0.381001 0.396032 -0.350582
3.62562 9.54061 1.88353 -0.448420 0.315418 0.569074
1.87598 7.16760 5.48098 -0.154572 -0.569847 -0.888242
4.16409 7.09240 1.04212 0.266215 -0.772441 0.224678
1.38285 9.53997 4.41501 -0.461113 -0.200012 -1.149316
2.14773 7.59292 2.71361 -3.617026 -0.626579 1.283424
0.95614 4.94689 0.16221 -1.341779 -0.648100 1.159896
3.99241 0.56240 12.69839 -0.248384 1.391930 0.977543
3.92886 9.48529 8.23242 0.397566 1.005786 0.143837
2.06452 7.32631 11.79971 1.763111 -1.489259 1.834916
4.51682 6.92659 7.61090 -0.051824 1.278099 0.302577
1.64191 9.65039 10.70538 -0.403990 -0.039982 0.060438
2.21845 7.68164 9.04987 0.898503 -0.090953 0.503694
0.96482 5.25061 7.17119 -1.097148 -0.130282 0.222489
3.83188 0.31819 6.18111 0.810665 0.132693 -0.899963
9.27433 4.60893 2.04526 -0.092027 -1.149530 0.017908
7.37241 2.19349 5.41372 -0.915284 0.660954 -1.236512
9.71935 2.20678 1.22991 0.390947 -1.328453 -0.799963
6.83844 4.54746 4.22832 -0.292710 -1.079157 -1.137899
7.48637 2.54799 2.58820 -0.557252 0.455285 0.751599
6.05845 0.15314 0.67602 1.034901 0.828639 0.118327
8.90615 5.43353 12.60976 0.183094 -0.314689 0.585415
8.79254 4.77870 8.56019 1.037121 0.622761 -0.745737
7.33459 2.52455 12.14620 -0.042599 0.555523 0.034063
9.37244 2.24866 7.98575 0.882671 -0.108325 -1.142652
6.74827 4.88381 11.09555 0.693847 0.464271 1.063510
7.27016 2.76925 9.46006 1.119645 0.841301 0.609378
5.92055 10.03199 6.61355 0.854057 -0.117305 0.633178
8.79451 5.20803 5.84199 -0.866413 0.719702 1.635845
9.28717 9.39405 1.87725 0.436786 3.595069 -1.730282
6.91381 7.05293 5.15496 -0.072038 0.168530 0.260428
9.43859 6.85482 1.11325 -0.273746 1.640220 -0.233567
6.81480 9.58939 4.23160 -0.306812 -0.323971 -0.043538
7.37548 7.75773 2.65293 -0.281700 -0.628935 -1.748852
6.01976 5.16810 0.44975 0.271270 -0.325477 0.811338
9.11453 0.71749 12.93953 -1.426453 0.016296 -0.336175
9.42332 9.76714 8.54228 -0.866572 -3.019895 1.410085
7.37387 7.30299 11.75600 -1.252728 0.907903 -0.523216
9.25326 7.21433 7.61553 0.512119 -0.877159 -0.214149
6.62020 9.70627 11.15616 0.187614 0.769532 0.355483
7.28465 8.00504 9.10164 0.082373 0.752984 1.815564
6.21028 4.85583 6.72156 -0.869724 1.855805 -0.335909
9.09232 0.34169 6.28535 1.109458 -0.648159 0.483140
4.81747 2.47493 3.94426 0.223945 0.190537 0.957050
4.79806 2.73400 10.78168 0.661780 1.966392 -0.355234
4.64736 7.68594 3.78002 -0.079149 0.536509 1.553947
4.74033 7.71025 10.27471 -0.692863 2.459799 1.008355
9.82327 2.65603 4.03041 2.489256 0.042702 0.259959
9.94234 3.22008 10.57498 2.162482 0.161975 -0.723752
9.71627 7.49805 3.90429 2.120059 -1.106825 -1.933655
9.90180 7.59482 10.38762 -0.816775 -0.250996 1.007317
9.84381 1.57333 4.07652 -0.187124 -0.669876 0.095898
4.40807 2.79168 4.96576 0.532735 0.170962 -1.293596
9.78826 2.39080 11.21507 -0.334975 -1.375627 0.520976
4.41030 3.48351 11.54468 -0.204649 -1.063731 -0.704320
9.57230 6.42375 4.12805 0.276931 0.339185 -0.245150
4.17192 8.30630 4.60293 0.428002 -0.199441 -0.569392
9.81273 6.45418 10.35189 0.150876 1.196175 0.097600
4.16840 8.34913 11.05841 0.615873 -1.252079 -0.823231
4.72041 1.36529 4.02895 0.055373 0.449628 -0.491266
9.31708 3.04023 4.91606 0.096738 0.228613 0.013193
4.70707 1.70868 11.10894 0.017508 -0.296074 0.261660
9.51961 4.01198 11.13658 0.061858 1.371606 1.078587
4.62990 6.69431 4.28414 -0.489259 0.014489 -0.801505
9.41773 8.03135 4.73609 -1.559789 1.377111 1.851374
4.48161 6.68369 10.29554 0.041993 -1.550210 0.938619
9.38636 7.91042 11.39433 0.960289 -0.408848 -1.748972
-----------------------------------------------------------------------------------
total drift: 0.020684 0.022738 -0.006183
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.6249113580 eV
energy without entropy= -811.6388805191 energy(sigma->0) = -811.62956775
d Force = 0.7243956E+00[-0.152E+02, 0.166E+02] d Energy = 0.7469358E+00-0.225E-01
d Force = 0.5069696E+02[ 0.391E+02, 0.623E+02] d Ewald = 0.2685091E+02 0.238E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 360680 1
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 1972 -------------------------------------------
RANDOM_SEED = 599167370 361370 1
--------------------------------------- Ionic step 1973 -------------------------------------------
RANDOM_SEED = 599167370 362060 1
--------------------------------------- Ionic step 1974 -------------------------------------------
RANDOM_SEED = 599167370 362750 1
--------------------------------------- Ionic step 1975 -------------------------------------------
RANDOM_SEED = 599167370 363440 1
--------------------------------------- Ionic step 1976 -------------------------------------------
RANDOM_SEED = 599167370 364130 1
--------------------------------------- Ionic step 1977 -------------------------------------------
RANDOM_SEED = 599167370 364820 1
--------------------------------------- Ionic step 1978 -------------------------------------------
RANDOM_SEED = 599167370 365510 1
--------------------------------------- Ionic step 1979 -------------------------------------------
RANDOM_SEED = 599167370 366200 1
--------------------------------------- Ionic step 1980 -------------------------------------------
RANDOM_SEED = 599167370 366890 1
--------------------------------------- Ionic step 1981 -------------------------------------------
RANDOM_SEED = 599167370 367580 1
--------------------------------------- Ionic step 1982 -------------------------------------------
RANDOM_SEED = 599167370 368270 1
--------------------------------------- Ionic step 1983 -------------------------------------------
--------------------------------------------
Iteration 1983( 1) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 1983( 2) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 1983( 3) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 1983( 4) number of electron 511.9999992 magnetization
--------------------------------------------
Iteration 1983( 5) number of electron 511.9999993 magnetization
--------------------------------------------
Iteration 1983( 6) number of electron 511.9999995 magnetization
--------------------------------------------
Iteration 1983( 7) number of electron 511.9999994 magnetization
--------------------------------------------
Iteration 1983( 8) number of electron 511.9999995 magnetization
--------------------------------------------
Iteration 1983( 9) number of electron 511.9999994 magnetization
--------------------------------------------
Iteration 1983( 10) number of electron 511.9999994 magnetization
--------------------------------------------
Iteration 1983( 11) number of electron 511.9999994 magnetization
--------------------------------------------
Iteration 1983( 12) number of electron 511.9999994 magnetization
--------------------------------------------
Iteration 1983( 13) number of electron 511.9999994 magnetization
--------------------------------------------
Iteration 1983( 14) number of electron 511.9999994 magnetization
--------------------------------------------
Iteration 1983( 15) number of electron 511.9999994 magnetization
--------------------------------------------
Iteration 1983( 16) number of electron 511.9999994 magnetization
--------------------------------------------
Iteration 1983( 17) number of electron 511.9999994 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -29.3474543 -10.4115510 -16.0158162 2.6072591 3.7856038 4.6091172
in kB -35.7309021 -12.6761969 -19.4994618 3.1743714 4.6090212 5.6116594
external PRESSURE = -22.6355203 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.87 kB
total pressure = -14.77 kB
Total+kin. -28.331 -5.265 -10.709 4.129 5.571 5.854
energy-cutoff : 400.00
volume of cell : 1315.94
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.46047 0.66093 0.96282 2.011004 -1.160711 -1.758522
2.37862 0.81386 5.83028 -0.614231 1.849947 1.985071
3.89485 3.04218 2.56193 0.843515 -0.057590 -0.922202
1.45780 3.21724 4.09558 -0.090563 -4.388196 -0.498246
4.93041 0.68953 7.44833 1.174345 -0.676955 -0.557617
2.51376 0.87187 12.30505 -0.592694 1.321530 -1.038941
4.04566 3.01863 9.12755 -1.649619 1.075477 0.225893
1.67802 3.34142 10.62729 -0.540045 -1.416499 0.444531
4.52404 5.53329 0.86077 -1.529791 -2.806369 0.376712
1.96626 5.55864 5.88909 -0.034498 -0.817580 0.760622
3.64610 8.05498 2.29524 -0.885027 -1.341670 4.193499
1.34462 7.83051 4.30054 -2.773362 3.134961 -3.785348
4.66630 5.38089 7.34662 0.174917 0.439552 -0.500004
2.29514 5.79982 12.32299 -0.008098 -0.217886 -0.686428
3.83839 7.90068 8.84566 2.359548 1.369275 0.651109
1.43201 8.04974 10.49289 1.483824 1.473603 1.007027
10.02146 0.58905 0.94410 -0.434638 -2.119667 0.101687
7.64617 0.59617 5.93196 -0.733436 1.191703 -1.726837
9.06621 2.97968 2.45798 -0.831334 -1.011002 2.042839
6.67074 2.85310 4.13051 0.288219 1.786535 -1.697899
10.12120 0.79821 7.59246 -0.303704 -0.525362 1.240324
7.46084 0.94360 12.63606 1.172208 -0.271678 -0.291357
8.93655 3.16313 9.12617 -0.521899 1.379337 1.777317
6.51612 3.30358 10.86484 1.625084 -3.148261 0.111168
9.56065 5.42204 0.71631 -0.029415 -3.409315 -0.351260
7.17046 5.48595 5.59864 -1.634117 -0.038715 -1.807323
9.02886 7.81493 2.34405 0.146091 1.324585 -0.648576
6.54269 8.01072 3.84619 0.197490 0.011390 1.087151
9.52571 5.65653 7.32745 1.748861 -0.857517 1.542407
7.30984 5.85158 12.33951 0.994611 0.222982 -0.384917
8.95878 8.14397 8.99922 -0.181980 -2.053215 -0.006010
6.49904 8.16200 10.64962 -0.951967 -0.300639 1.402780
4.10023 4.60702 2.17453 0.705550 1.086392 -0.194049
2.18118 2.41974 5.37393 1.057850 -1.586270 0.295824
4.28773 2.23988 1.13173 0.177548 0.358711 0.886783
1.40164 4.70335 4.59645 0.729737 2.606305 0.093043
2.29142 2.77365 2.68681 -0.748317 0.958146 1.698245
1.35583 0.33528 0.50484 -1.891611 -0.961840 0.455477
3.82786 5.56284 12.82397 0.344832 0.252225 0.435674
4.37640 4.57156 8.68182 -0.428046 -0.420677 0.767701
2.27790 2.41353 11.86370 -0.350095 0.634967 -0.644650
4.70437 2.23156 7.88182 0.361281 -0.730795 -0.465293
2.22959 4.84142 10.94120 -0.479802 1.341301 1.066855
2.36548 2.78585 9.24010 1.522610 0.524256 -0.470664
1.43583 0.75641 7.24634 1.057980 -0.230591 -0.958332
3.53995 5.17425 6.18803 -1.254301 -0.441571 -0.591430
3.48270 9.64168 2.00550 0.233242 -0.155365 -0.389093
1.85459 7.17599 5.62438 1.364327 -1.414381 1.457593
4.14709 7.03920 1.15234 0.002455 1.630899 -0.411856
1.36659 9.53837 4.48219 -0.086246 -2.009177 -0.809554
2.06774 7.57723 2.83019 1.675851 0.024027 0.146068
0.82671 4.92491 0.28655 0.957602 -0.121098 -0.849960
4.03000 0.64749 12.77605 0.983304 -0.297311 0.603950
4.02538 9.50173 8.34914 -0.339134 -2.085832 1.934808
2.06556 7.37866 11.90162 0.031423 -0.429250 -0.663528
4.51707 6.94772 7.69746 -0.146556 1.079394 0.414765
1.68939 9.70684 10.72007 -0.231176 -1.265167 0.337246
2.28194 7.62635 9.14333 -1.234387 -0.194310 0.156316
0.90252 5.21615 7.08126 -0.332698 0.197986 0.255736
3.89970 0.29516 6.25492 -0.663775 0.989908 -1.047639
9.36621 4.51446 2.12411 -0.408129 2.212258 -1.494400
7.32349 2.20500 5.44149 1.156047 -1.747866 1.630772
9.74351 2.12860 1.27424 -0.062583 -0.086330 -0.510671
6.80586 4.53928 4.25895 0.519815 0.000423 1.380971
7.42647 2.59753 2.66073 1.006820 0.064803 0.352047
6.04834 0.11153 0.67226 -0.478110 0.476325 0.318338
8.87272 5.40589 12.62571 0.350866 1.090760 1.977186
9.01352 4.73895 8.60865 -0.085490 0.440635 -1.249640
7.21370 2.48638 12.18216 -0.216919 0.263127 -0.574391
9.41793 2.21372 7.92380 0.332858 0.254847 -0.146899
6.85250 4.81694 11.16186 -0.103231 2.346360 0.232467
7.35816 2.71081 9.52873 0.739991 1.153522 0.135783
6.03239 9.99120 6.77126 -0.213086 0.706647 -0.239580
8.75495 5.41363 5.94417 -0.775093 -1.103722 -0.066977
9.59635 9.32475 2.01304 -1.332741 1.289621 -1.564527
6.93592 7.07041 5.18818 0.527732 -0.375915 -0.165174
9.51022 6.96340 1.01476 -0.629906 0.989693 0.490626
6.87174 9.60994 4.17031 0.394146 -0.602148 1.184838
7.38353 7.62712 2.47807 -0.175562 0.100953 0.240223
6.06283 5.21591 0.50254 -0.149216 -0.114194 0.053921
9.13265 0.71292 12.98857 -0.542377 0.120815 0.942085
9.43653 9.63793 8.70403 0.016033 1.646563 -1.689030
7.29437 7.43517 11.91618 -0.375949 -1.309030 -0.247906
9.40047 7.22778 7.67116 -0.592963 0.691386 0.811616
6.72715 9.68931 11.05367 -0.160283 2.272973 0.982825
7.33423 7.92932 9.31070 1.403133 -0.203495 -1.814902
6.13942 4.95804 6.78992 0.646753 0.835901 -0.392334
8.76487 10.05098 6.02580 -1.749584 -0.335489 -0.192726
4.90649 2.48332 4.05909 -1.918260 0.008707 -0.053723
4.77575 2.82552 10.76954 1.483718 -3.373413 0.516467
4.77485 7.70607 3.91678 -2.754338 1.657385 -2.234083
4.73060 7.62008 10.52843 -0.234325 -1.105086 -1.446838
10.02458 2.50324 4.00448 -1.892747 0.068232 0.619922
10.06186 3.20683 10.63573 0.104628 0.507230 0.629736
9.74198 7.53588 3.94950 0.552391 -2.763016 1.541562
9.95013 7.65912 10.46957 -0.811980 0.312589 -0.540016
9.87422 1.35935 4.05853 0.922642 1.489085 -0.108826
4.49179 3.02735 4.96026 0.224073 -0.256445 -0.717070
9.96049 2.24705 11.12475 0.014174 -0.929653 0.084006
4.29502 3.28241 11.65054 -0.142096 -0.299401 -0.408627
9.39481 6.49263 4.31828 1.161085 1.032136 -0.882562
4.21325 8.28013 4.73266 1.055781 -0.789248 -0.700191
10.01905 6.61570 10.72562 -0.544714 -0.858303 -0.078076
4.01639 7.96628 11.30592 0.832719 -0.035374 -0.110436
4.57538 1.42798 4.22431 0.626323 0.449264 -0.165903
9.52259 2.90353 4.96757 0.579624 -0.387501 -1.358542
4.94735 1.55991 10.97416 -0.725760 3.406043 -0.501920
9.82804 3.86290 11.55293 -0.383790 -0.344836 -1.554603
4.64413 6.63616 3.99663 -0.221380 -0.615977 0.352157
9.11610 8.04629 4.66918 0.020343 1.002440 0.351655
4.71685 6.46445 10.52585 0.049426 1.331841 0.225987
9.47318 8.17057 11.30950 0.099372 0.110359 0.357704
-----------------------------------------------------------------------------------
total drift: 0.038635 -0.000587 0.001007
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.4045466356 eV
energy without entropy= -811.4403989114 energy(sigma->0) = -811.41649739
d Force =-0.2121728E-01[-0.144E+02, 0.143E+02] d Energy =-0.2203647E+00 0.199E+00
d Force = 0.9875767E+02[ 0.868E+02, 0.111E+03] d Ewald = 0.7992682E+02 0.188E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 368960 1
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 1984 -------------------------------------------
RANDOM_SEED = 599167370 369650 1
--------------------------------------- Ionic step 1985 -------------------------------------------
RANDOM_SEED = 599167370 370340 1
--------------------------------------- Ionic step 1986 -------------------------------------------
RANDOM_SEED = 599167370 371030 1
--------------------------------------- Ionic step 1987 -------------------------------------------
RANDOM_SEED = 599167370 371720 1
--------------------------------------- Ionic step 1988 -------------------------------------------
RANDOM_SEED = 599167370 372410 1
--------------------------------------- Ionic step 1989 -------------------------------------------
RANDOM_SEED = 599167370 373100 1
--------------------------------------- Ionic step 1990 -------------------------------------------
RANDOM_SEED = 599167370 373790 1
--------------------------------------- Ionic step 1991 -------------------------------------------
RANDOM_SEED = 599167370 374480 1
--------------------------------------- Ionic step 1992 -------------------------------------------
RANDOM_SEED = 599167370 375170 1
--------------------------------------- Ionic step 1993 -------------------------------------------
RANDOM_SEED = 599167370 375860 1
--------------------------------------- Ionic step 1994 -------------------------------------------
RANDOM_SEED = 599167370 376550 1
--------------------------------------- Ionic step 1995 -------------------------------------------
RANDOM_SEED = 599167370 377240 1
--------------------------------------- Ionic step 1996 -------------------------------------------
RANDOM_SEED = 599167370 377930 1
--------------------------------------- Ionic step 1997 -------------------------------------------
--------------------------------------------
Iteration 1997( 1) number of electron 511.9999994 magnetization
--------------------------------------------
Iteration 1997( 2) number of electron 511.9999994 magnetization
--------------------------------------------
Iteration 1997( 3) number of electron 511.9999994 magnetization
--------------------------------------------
Iteration 1997( 4) number of electron 511.9999550 magnetization
--------------------------------------------
Iteration 1997( 5) number of electron 511.9999556 magnetization
--------------------------------------------
Iteration 1997( 6) number of electron 511.9999557 magnetization
--------------------------------------------
Iteration 1997( 7) number of electron 511.9999556 magnetization
--------------------------------------------
Iteration 1997( 8) number of electron 511.9999556 magnetization
--------------------------------------------
Iteration 1997( 9) number of electron 511.9999556 magnetization
--------------------------------------------
Iteration 1997( 10) number of electron 511.9999556 magnetization
--------------------------------------------
Iteration 1997( 11) number of electron 511.9999556 magnetization
--------------------------------------------
Iteration 1997( 12) number of electron 511.9999556 magnetization
--------------------------------------------
Iteration 1997( 13) number of electron 511.9999556 magnetization
--------------------------------------------
Iteration 1997( 14) number of electron 511.9999556 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -10.7603403 -4.0924295 27.5875095 -0.0222073 -9.3402287 2.6643951
in kB -13.0792499 -4.9743695 33.5327621 -0.0269931 -11.3530968 3.2385861
external PRESSURE = 5.1597142 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.33 kB
total pressure = 11.49 kB
Total+kin. -6.713 0.954 40.215 1.010 -11.702 3.404
energy-cutoff : 400.00
volume of cell : 1318.12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.53099 0.53841 0.98695 0.589285 -0.763223 -2.165412
2.34474 0.81468 5.93560 0.808965 0.759635 0.079692
3.93487 2.95357 2.55216 -0.550297 0.937442 -1.116302
1.50482 3.06695 4.19259 -1.620298 2.443186 -1.169434
5.03246 0.60355 7.42951 0.236511 0.925877 -1.263962
2.49359 0.93038 12.35187 0.751197 0.912870 -3.015651
4.11138 3.07206 9.09481 -0.334916 -1.876805 -0.276628
1.67517 3.38754 10.56680 -3.113666 -1.372196 5.168757
4.45509 5.41116 0.82106 1.701847 -0.788848 1.964625
1.99746 5.50079 5.88738 0.799447 1.373155 -0.982085
3.61907 7.92871 2.40787 1.269929 -0.946766 -2.410198
1.34074 7.88038 4.32491 -1.476169 0.381852 1.467428
4.64124 5.46675 7.37784 0.505206 0.135480 1.224240
2.28430 5.89491 12.37309 0.759638 -3.935922 0.653135
3.88755 7.93796 8.98515 1.007470 1.678497 -0.554891
1.48357 8.05514 10.57582 0.155839 0.144341 -1.331170
10.00635 0.51253 0.94414 0.459096 -1.475270 1.236307
7.68827 0.60300 5.83982 -0.197379 -0.378433 0.128265
9.10420 2.86555 2.48046 0.483768 1.354570 0.066052
6.64633 2.87905 4.14988 -0.289979 -0.675611 -0.716181
10.14928 0.86663 7.59735 -0.970735 -1.321980 -1.292826
7.55443 0.92272 12.61253 0.192813 1.489708 0.772515
8.95218 3.15853 9.11416 1.991818 1.420163 -2.202007
6.67271 3.20920 10.86792 -0.808128 1.503462 -0.665932
9.56743 5.29614 0.71160 -0.059319 0.955173 0.285531
7.13413 5.44215 5.67761 0.091632 0.042505 -0.922030
9.11653 7.79535 2.40928 -1.001101 0.085946 -2.415759
6.59437 7.89734 3.86736 -0.422259 0.028448 -1.592046
9.64384 5.63662 7.31765 1.572551 -1.457503 2.418399
7.33407 5.80672 12.40257 -1.761842 0.837246 -1.394504
9.06877 8.14252 8.99097 0.010312 -0.372628 -0.356094
6.60949 8.17975 10.65671 -1.496827 0.381022 -2.031068
4.18570 4.48617 2.15799 0.510400 1.639773 -0.775847
2.12276 2.42172 5.48052 1.988912 -2.326692 1.857267
4.29665 2.11663 1.17927 -0.018393 0.073120 0.684171
1.49639 4.78862 4.47995 0.494663 -1.127102 0.522087
2.33411 2.94740 2.83711 0.303333 -1.037715 -0.760260
1.23048 0.19995 0.40344 -1.847473 -1.234999 2.003567
3.90699 5.56483 12.73765 -2.415690 -0.407945 -1.060916
4.26338 4.63181 8.75121 0.734846 1.038588 -1.154871
2.20180 2.47345 11.90214 0.274431 -0.407044 -0.670475
4.70901 2.12467 7.81710 -0.726111 2.984561 1.599094
2.08123 4.83990 11.14377 -0.624689 0.987684 -0.809720
2.43392 2.97536 9.32336 3.275204 -1.311123 -4.276838
1.48330 0.80012 7.30221 -0.576930 -0.449789 0.423330
3.64011 5.12333 6.14699 -2.098717 0.455665 -0.070173
3.43875 9.46741 1.97795 0.713964 1.287404 -0.882270
1.94552 7.25683 5.75723 0.111738 -2.519766 -0.983820
4.05708 6.91790 1.15547 -0.746831 2.019762 0.816280
1.26429 9.50641 4.60057 0.438254 0.269847 -0.187723
2.19020 7.62138 2.98913 -1.732803 -1.242860 0.358767
0.80703 4.92882 0.31182 1.989121 0.159716 -0.868240
4.03994 0.61773 12.77321 0.295491 0.227304 0.722973
4.15558 9.58465 8.47079 -1.116278 -3.744687 2.064192
2.11201 7.36533 11.90331 0.343573 1.668663 0.067792
4.65647 7.03509 7.86845 -0.398996 -0.811915 -1.181724
1.66997 9.65830 10.80961 0.267225 0.365575 0.416492
2.29882 7.53826 9.16618 -0.226681 0.923427 0.936392
0.93979 5.02770 7.01474 -0.752134 1.046215 0.648448
3.95142 0.42282 6.16774 -0.342198 -0.395455 -0.047822
9.26464 4.45666 2.03222 -0.414060 -0.856555 1.061795
7.46443 2.15422 5.36511 -0.109192 -0.632410 0.474082
9.90216 2.05234 1.28452 -1.176593 1.502329 0.264630
6.80626 4.44201 4.42308 0.253819 2.056771 0.646076
7.48101 2.62659 2.76785 0.893628 -0.657943 -0.981822
6.11854 0.20437 0.62812 -0.499846 -0.439756 0.625474
8.81601 5.39874 12.74241 1.637223 0.004660 0.238414
9.24642 4.72460 8.65425 -0.512097 0.769540 -0.659497
7.25126 2.51501 12.16027 1.767219 -2.348849 1.905696
9.52724 2.34845 7.73348 -0.654726 0.200760 1.308993
6.91831 4.82020 11.14930 -0.530763 0.233210 0.118931
7.44958 2.80699 9.51317 -0.259177 -0.317017 -1.143279
6.64815 0.37367 7.12128 -0.847279 -0.230987 -1.081321
8.70366 5.26990 6.10524 -1.404258 -0.498336 -1.267434
9.47165 9.41541 2.12750 -0.359977 -0.809428 -1.173777
6.97674 7.00344 5.17648 0.122978 -1.012875 0.479674
9.48092 6.90492 0.99862 -0.129113 0.712668 1.283453
6.96956 9.43752 4.20941 -0.140706 1.040045 1.183276
7.42545 7.60600 2.43967 0.559613 -0.060092 1.493703
6.07057 5.21981 0.53928 -0.989546 -0.426120 0.208396
9.12131 0.67919 13.11528 -1.305834 -0.198902 -0.607080
9.50580 9.69232 8.67775 -0.546642 0.159630 -0.526894
7.10926 7.38089 11.91019 1.611842 -2.306137 1.717242
9.50248 7.20307 7.68469 0.018774 0.432412 0.382891
6.88493 9.71808 11.07252 -0.160232 0.920882 -0.317935
7.46288 7.87837 9.27657 0.209728 0.377677 -0.095982
6.12082 4.99060 6.86599 0.061866 0.726840 0.287505
8.71671 9.89800 6.05459 0.974825 1.153903 1.420330
4.82356 2.49809 4.02524 1.628863 0.589268 1.023193
4.96751 2.63610 10.66669 1.057872 2.699976 -3.137361
4.78893 7.72122 3.66441 0.900634 -2.920661 1.649169
4.78944 7.72102 10.54268 1.362253 1.944988 -1.098748
10.11249 2.41551 3.95575 -1.101804 3.024841 -0.580821
10.04655 2.92765 10.47148 2.312117 -2.337318 0.821006
9.84797 7.37893 4.00983 -1.463143 -1.303269 0.479317
9.99724 7.63124 10.47155 -0.761329 -1.266538 0.075762
9.82732 1.42195 3.93007 0.481830 -2.728449 0.332721
4.43375 3.05620 4.91322 -0.042461 -0.410364 -0.481202
9.80503 1.91220 10.98549 1.156905 0.587541 -1.394443
4.60184 2.94191 11.56088 -2.100669 1.862722 2.659653
9.59233 6.24694 4.20917 0.733802 2.025550 -0.296161
4.26501 8.19243 4.48940 0.170785 0.218123 0.903916
9.83847 6.45946 10.36792 0.327160 1.996930 0.932971
4.31949 8.38062 11.26231 -0.161753 -0.256115 0.877965
4.65028 1.45120 4.14825 -0.096627 -1.047621 0.452926
9.57171 2.82753 4.79371 -0.324347 0.326492 0.750460
5.01150 1.65904 10.89654 0.278678 -4.123042 -0.049141
9.86385 3.37402 11.38457 -1.308825 2.274905 1.989798
4.59992 6.54739 3.82875 0.388901 1.947938 -0.045089
9.05501 8.00075 4.57658 1.586633 -0.707722 0.080689
4.91877 6.69814 10.78231 -0.686448 -1.344444 0.639519
9.57446 8.16095 11.39333 0.179453 -1.108266 -0.823215
-----------------------------------------------------------------------------------
total drift: -0.008401 -0.003009 -0.010658
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -810.6696024996 eV
energy without entropy= -810.6812005803 energy(sigma->0) = -810.67346853
d Force =-0.1076776E+01[-0.150E+02, 0.128E+02] d Energy =-0.7349441E+00-0.342E+00
d Force =-0.1649068E+03[-0.164E+03,-0.166E+03] d Ewald =-0.1766085E+03 0.117E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 378620 1
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 1998 -------------------------------------------
RANDOM_SEED = 599167370 379310 1
--------------------------------------- Ionic step 1999 -------------------------------------------
RANDOM_SEED = 599167370 380000 1
--------------------------------------- Ionic step 2000 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: -15.42834 -9.90974 19.86945 4.12337 -5.18044 7.27356
in kB -18.74308 -12.03883 24.13836 5.00927 -6.29345 8.83627
external pressure = -2.21 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 5.83 kB
total pressure = 3.62 kB
Total+kin. -12.965 -6.871 30.686 4.669 -5.692 9.256
volume of cell : 1318.83
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
4.54298 0.52663 0.98751 1.760045 0.094181 -3.546550
2.33579 0.80702 5.94663 0.662129 0.415903 1.050213
3.89125 2.95000 2.57420 1.899414 1.370227 -2.268422
1.47974 3.07760 4.21544 -0.209322 0.984083 -0.060372
5.04829 0.63271 7.40169 -0.442099 0.103277 0.314100
2.49477 0.91242 12.29807 -0.509599 1.044885 -0.317347
4.10458 3.04722 9.09306 -0.653472 -0.007065 0.049864
1.63259 3.39418 10.60783 -0.679756 -2.407607 1.565992
4.45689 5.42683 0.82101 0.740824 -0.972706 1.398864
1.99959 5.53617 5.86556 0.125528 -0.263646 -0.508711
3.64893 7.92994 2.38910 -1.635971 0.860150 -0.434170
1.34303 7.87942 4.34798 -2.115789 1.202750 0.796986
4.61455 5.47747 7.35545 1.565365 -0.327906 2.225257
2.29351 5.87560 12.37706 -0.268732 -2.461244 -0.078252
3.89026 7.95684 9.00230 0.310934 1.544829 -1.012760
1.50431 8.03099 10.60482 -1.789517 1.274721 -3.872666
9.99784 0.46574 0.96153 -0.748384 1.542674 0.890989
7.69291 0.60077 5.85560 0.876997 0.550418 -0.369992
9.12736 2.88988 2.47272 -0.601845 -0.129401 0.702292
6.61231 2.87592 4.13773 1.430997 -0.284453 -0.753135
10.12464 0.85797 7.58815 -0.129667 -1.259431 -0.648756
7.55765 0.92879 12.61864 -0.138164 1.368284 1.658395
8.98686 3.18392 9.11218 1.209202 0.349364 -2.460344
6.68948 3.22860 10.86687 -0.760579 -1.104995 -1.230544
9.55395 5.26553 0.70243 2.456420 2.543480 0.609471
7.14211 5.43892 5.69730 0.151656 -0.315929 -0.248491
9.08525 7.79610 2.41828 0.510950 0.580565 -1.579677
6.59004 7.88810 3.84108 0.919844 1.202497 -0.100641
9.67856 5.63196 7.31933 0.903853 -1.404472 2.778869
7.27987 5.77544 12.40841 1.665912 0.590398 -1.898875
9.11014 8.13348 8.96710 -1.170300 -0.586559 -0.224753
6.63714 8.18055 10.64484 -2.010105 0.123105 -1.367710
4.23549 4.52966 2.19191 -0.079134 0.300368 -0.929182
2.15945 2.37336 5.52099 0.742445 0.071428 -0.335150
4.30775 2.07211 1.21660 -0.454440 1.998832 0.871082
1.52304 4.78108 4.43610 0.399259 -0.593661 1.509068
2.34748 2.97301 2.85922 -1.501389 -1.003915 -0.202906
1.18586 0.17789 0.43183 1.270422 -1.056534 -1.217664
3.88840 5.54530 12.68367 -0.348062 0.302227 1.052358
4.22157 4.64821 8.70842 0.553930 -0.622895 -0.118708
2.22688 2.50924 11.91941 0.200886 -1.709401 -0.199323
4.68365 2.14219 7.84629 0.094859 1.483819 0.387701
2.03096 4.82941 11.14667 -0.348366 2.334019 -0.367980
2.45068 2.93965 9.32323 1.383571 -0.469249 -1.473030
1.44972 0.78025 7.31824 0.215719 -0.539261 -0.187052
3.61372 5.10956 6.16848 -2.278048 0.485777 -1.183989
3.49476 9.51321 1.95189 -0.414673 -2.054352 1.956920
1.95697 7.22838 5.74297 0.227817 -1.826104 -0.509178
4.04919 6.96012 1.18279 0.028411 -0.335379 -1.260440
1.24771 9.53524 4.60980 0.474775 -1.044402 -0.438699
2.16248 7.59870 3.00907 0.799502 -0.502942 -0.838429
0.87414 4.91592 0.35419 0.002252 0.618087 -0.255567
4.04276 0.61027 12.79243 -0.503263 0.039240 -0.038965
4.17987 9.55241 8.47424 -0.535136 -2.073578 0.395871
2.05997 7.38398 11.88621 1.690403 -1.307712 3.052062
4.62129 7.00686 7.91411 -0.158738 -0.368937 -1.538854
1.66414 9.62988 10.76590 0.640503 1.887330 1.296253
2.28677 7.57629 9.19268 0.194953 0.517074 0.501225
0.93504 5.02573 7.01895 0.358996 1.144842 -0.219410
3.95280 0.43467 6.16926 -0.408058 -0.526038 0.012990
9.22358 4.44350 2.00011 -0.214488 -0.358689 1.739161
7.45365 2.14781 5.37313 -0.374180 -0.183485 -0.007392
9.92052 2.08642 1.29058 -0.915212 -0.752521 -0.390178
6.81181 4.46365 4.43002 -0.064017 1.010886 0.309300
7.48137 2.62189 2.73817 0.719989 -0.352993 -0.120296
6.14834 0.18942 0.69134 -0.331644 -0.278675 -0.390447
8.85736 5.36173 12.74890 -1.492549 0.514818 -1.392282
9.23974 4.74189 8.67091 -0.177479 0.924391 -0.631097
7.30562 2.49924 12.14829 1.166186 -1.514736 1.428875
9.54461 2.33839 7.73333 -0.926283 0.995211 1.463817
6.91976 4.78754 11.14229 -0.270782 1.717721 0.590469
7.46229 2.77448 9.48564 0.222252 0.386213 -0.378631
6.64796 0.35583 7.04914 -2.115070 -0.187400 0.704375
8.71865 5.21844 6.14740 -2.077369 -0.216053 -1.826284
9.45034 9.43491 2.13269 -0.607986 -1.709838 -0.104187
6.97805 7.00045 5.18776 0.029754 -0.764942 0.008916
9.50468 6.92374 1.06069 0.001109 -0.994837 0.052410
7.00879 9.43975 4.28995 -0.723628 -1.085505 -0.902628
7.43961 7.59816 2.43328 -0.397123 0.024553 1.530192
6.08597 5.19541 0.54644 -2.072272 -0.341133 1.040004
8.76542 0.14297 -0.04729 -0.379610 -0.230470 -0.186033
9.53080 9.69352 8.69848 -0.798835 -0.021123 -0.503198
7.07823 7.34263 11.92667 1.424440 -1.810198 1.040299
9.52822 7.20350 7.66932 0.083761 0.383470 0.135755
6.88999 9.71437 11.10800 -0.269918 0.169538 -0.836504
7.45718 7.87728 9.25398 0.929231 0.562254 -0.068051
6.13588 4.97591 6.92414 -0.096791 1.202964 -0.498515
8.73549 9.92714 6.08964 0.240628 0.687319 0.888460
4.82830 2.46341 4.01196 0.681670 -1.116838 1.398005
4.99183 2.60191 10.64234 -0.118441 -0.946447 2.412848
4.82851 7.70431 3.62845 0.252752 0.823487 2.438937
4.76669 7.75447 10.54164 2.108384 -0.993390 0.224415
10.10444 2.38365 3.96491 -1.835438 0.185356 0.377686
10.10568 2.88013 10.44884 0.756225 2.058010 3.024884
9.85433 7.36106 4.03200 0.585924 1.512080 -1.576552
9.99549 7.62260 10.43577 1.759033 0.023594 -1.213298
9.76334 1.28852 4.00813 1.428472 1.055377 -0.039841
4.42372 3.05379 4.87718 0.045649 -0.612322 -0.343028
10.07475 1.87944 10.82985 0.096958 -1.000382 0.042415
4.51433 2.94943 11.63065 0.050806 0.047593 -1.439484
9.67498 6.34319 4.13124 0.013257 -2.314557 0.283359
4.33528 8.06179 4.56796 0.514429 0.419475 -0.166781
10.08320 6.58065 10.59848 -0.374423 -1.776760 -0.326402
4.29205 8.36660 11.30508 0.030100 -0.306762 0.674381
4.63545 1.34896 4.18859 0.354998 1.298862 -0.016798
9.64990 2.79356 4.88585 -0.260208 0.164528 -0.087662
5.09516 1.45975 10.94899 -0.226945 1.884386 -1.400919
9.74362 3.47869 11.39497 0.133623 -0.770131 -1.381035
4.74329 6.68202 3.86274 -0.237902 -2.216700 0.060931
9.09343 7.83093 4.61304 -0.132125 0.722848 1.417880
4.84589 6.61766 10.73897 -0.613560 1.577541 0.042086
9.56638 7.94965 11.31792 -1.101522 1.135356 2.117537
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = -812.30479911 eV
ML energy without entropy= -812.30479911 ML energy(sigma->0) = -812.30479911
RANDOM_SEED = 599167370 380690 1
mean value of Nose-termostat : 1.000 mean value of : 539.098
mean temperature /<1/S> : 539.098
--------------------------------------- Ionic step 2001 -------------------------------------------
RANDOM_SEED = 599167370 381380 1
--------------------------------------- Ionic step 2002 -------------------------------------------
RANDOM_SEED = 599167370 382070 1
--------------------------------------- Ionic step 2003 -------------------------------------------
RANDOM_SEED = 599167370 382760 1
--------------------------------------- Ionic step 2004 -------------------------------------------
RANDOM_SEED = 599167370 383450 1
--------------------------------------- Ionic step 2005 -------------------------------------------
RANDOM_SEED = 599167370 384140 1
--------------------------------------- Ionic step 2006 -------------------------------------------
RANDOM_SEED = 599167370 384830 1
--------------------------------------- Ionic step 2007 -------------------------------------------
RANDOM_SEED = 599167370 385520 1
--------------------------------------- Ionic step 2008 -------------------------------------------
RANDOM_SEED = 599167370 386210 1
--------------------------------------- Ionic step 2009 -------------------------------------------
--------------------------------------------
Iteration 2009( 1) number of electron 511.9999556 magnetization
--------------------------------------------
Iteration 2009( 2) number of electron 511.9999556 magnetization
--------------------------------------------
Iteration 2009( 3) number of electron 511.9999556 magnetization
--------------------------------------------
Iteration 2009( 4) number of electron 511.9999825 magnetization
--------------------------------------------
Iteration 2009( 5) number of electron 511.9999826 magnetization
--------------------------------------------
Iteration 2009( 6) number of electron 511.9999827 magnetization
--------------------------------------------
Iteration 2009( 7) number of electron 511.9999827 magnetization
--------------------------------------------
Iteration 2009( 8) number of electron 511.9999826 magnetization
--------------------------------------------
Iteration 2009( 9) number of electron 511.9999826 magnetization
--------------------------------------------
Iteration 2009( 10) number of electron 511.9999826 magnetization
--------------------------------------------
Iteration 2009( 11) number of electron 511.9999826 magnetization
--------------------------------------------
Iteration 2009( 12) number of electron 511.9999826 magnetization
--------------------------------------------
Iteration 2009( 13) number of electron 511.9999826 magnetization
--------------------------------------------
Iteration 2009( 14) number of electron 511.9999826 magnetization
--------------------------------------------
Iteration 2009( 15) number of electron 511.9999826 magnetization
--------------------------------------------
Iteration 2009( 16) number of electron 511.9999826 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -14.5122234 -0.0848047 -9.4876672 6.4229263 -10.6593584 5.8368589
in kB -17.6003088 -0.1028505 -11.5065671 7.7896738 -12.9275848 7.0788960
external PRESSURE = -9.7365755 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.75 kB
total pressure = -2.98 kB
Total+kin. -10.496 6.724 -5.176 8.101 -12.745 7.427
energy-cutoff : 400.00
volume of cell : 1321.07
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61460 0.51861 0.90107 -0.495086 0.541843 2.462613
2.37972 0.83682 5.99691 0.659338 0.517992 -1.247266
3.88823 2.97686 2.60266 -0.081873 0.608784 1.384052
1.37597 3.12226 4.23184 1.370177 -0.134303 -0.497175
5.02960 0.66917 7.42463 -1.890831 0.536740 0.075557
2.53969 0.94668 12.29741 -2.662538 -0.538448 0.847497
4.07723 3.08921 9.12721 0.470141 -1.888251 -0.191887
1.57208 3.32403 10.71680 0.625070 0.479009 -1.522227
4.46259 5.39777 0.86164 -0.450140 0.572270 2.128511
1.99823 5.50308 5.79345 0.440205 0.027909 -0.228991
3.64331 7.93134 2.41413 2.600319 -1.136605 0.180761
1.30149 7.95192 4.40445 -0.347632 -1.446450 -3.031720
4.64534 5.43687 7.41120 -1.039891 -0.543993 -0.930176
2.31159 5.79436 12.36842 -0.003968 0.326596 1.089755
3.81259 8.03456 9.05333 3.696281 -1.943467 -1.053414
1.51308 8.08282 10.59310 1.065781 -0.871716 2.670093
10.00212 0.47881 0.95528 1.036049 1.750160 -0.836690
7.76738 0.63755 5.86659 -4.007403 -0.892250 -0.894705
9.10832 2.92559 2.48389 -0.216665 -1.030273 -0.449069
6.68443 2.84709 4.10456 -0.870749 0.979519 -0.296029
10.13892 0.77948 7.54307 -0.352780 1.521198 2.959684
7.55231 0.95015 12.63702 -0.362521 -2.703028 0.418290
9.09045 3.22071 9.02571 -1.677092 0.816099 2.759895
6.69559 3.20684 10.85166 1.321248 -1.333798 -0.745870
9.62670 5.31642 0.71661 0.021716 -1.332712 -0.020499
7.14544 5.45277 5.75987 -1.434589 0.426462 -2.043041
9.05969 7.80346 2.36071 -0.759059 0.072385 2.750818
6.62044 7.95364 3.81197 -1.892688 -1.600922 3.108480
9.72750 5.55758 7.36874 -0.051904 1.415554 -1.443989
7.28940 5.72350 12.38572 0.383357 -0.251300 -0.160349
9.17891 8.09808 8.94885 -2.549814 0.093918 1.519474
6.60470 8.08137 10.62840 1.223372 2.001030 -0.811388
4.31303 4.51394 2.24243 -1.119071 0.418824 -0.383826
2.20846 2.39561 5.48878 -0.226681 -0.733074 0.024639
4.34546 2.03411 1.42939 0.454393 -0.815101 -3.065020
1.51804 4.73377 4.44065 -0.127677 0.252160 0.137786
2.26490 2.80021 2.86695 0.079298 0.124741 0.270446
1.29543 0.09976 0.42164 -3.022395 0.040028 0.817668
3.91760 5.58890 12.76146 -2.229420 -1.432148 -1.062181
4.26363 4.59637 8.73202 0.214223 1.109283 -0.181560
2.27551 2.45108 11.87658 0.117943 0.833846 0.431696
4.75809 2.18723 7.92077 -0.434690 0.194917 -0.275208
1.91668 4.93359 11.02814 -0.118542 -0.690032 0.328586
2.46605 2.87671 9.31682 -1.465911 0.226127 1.217954
1.43479 0.67548 7.28506 -0.330461 -0.095411 1.063484
3.49305 5.07762 6.15484 2.658118 0.190748 1.789355
3.63042 9.47658 2.01224 0.184812 0.569402 -1.445663
1.97226 7.11051 5.61469 0.053422 0.501129 0.372646
4.11837 6.96848 1.13576 -0.246022 0.401672 0.498871
1.25290 9.53153 4.67274 0.380475 0.939516 0.107025
2.23930 7.61279 3.02269 -3.417836 -0.343531 1.625599
0.95841 4.88359 0.49102 -0.426538 0.601083 -1.391291
3.98514 0.74051 12.81279 3.539033 -0.569867 0.519975
4.17487 9.46525 8.42942 -0.682229 0.193679 0.335884
2.21337 7.39569 12.06469 -1.074082 0.480595 -2.188474
4.52488 6.91523 7.97802 -0.802395 2.104555 0.173944
1.74162 9.68972 10.83744 -0.127438 -0.542817 -0.935864
2.27207 7.59219 9.22688 -0.670123 0.489448 0.162134
0.97650 5.08168 6.95810 -1.893756 0.268928 1.502230
3.94503 0.38236 6.18479 -0.510716 0.236772 0.641725
9.11056 4.48189 2.04044 0.966668 0.926636 -0.340163
7.44932 2.17249 5.40175 0.721785 -0.820287 0.286402
9.95752 2.15125 1.28007 -0.815717 -1.905805 -0.327332
6.77976 4.45322 4.49061 0.111369 0.109373 0.261345
7.45003 2.70978 2.65251 1.157024 -0.900597 0.368376
6.20183 0.17972 0.77258 0.200207 0.039503 -1.821912
8.90608 5.39032 12.63873 0.293289 0.830639 1.427329
9.21804 4.83582 8.68739 0.205877 -1.021318 0.972150
7.47811 2.43106 12.15049 -1.229217 3.101984 -1.565933
9.53300 2.35143 7.77079 1.382427 -1.912974 -1.184504
6.88637 4.80415 11.05068 -0.121093 0.748656 1.416489
7.51015 2.82388 9.42566 0.426854 0.558778 0.484942
6.47960 0.33388 6.95294 3.243286 -0.120667 -1.313115
8.64534 5.17174 6.20810 1.622163 -0.075805 0.190650
9.30839 9.37822 2.07705 0.511685 0.472451 -0.541055
6.93066 6.99874 5.21258 0.726797 -0.675994 -0.001145
9.50953 6.87621 1.16452 0.701679 -0.843636 -1.955237
7.04737 9.41709 4.30117 0.460565 1.806746 0.763668
7.41408 7.59541 2.49598 1.145697 -0.438447 -1.295276
5.96246 5.03450 0.51091 2.884820 -0.267318 -1.728583
8.72994 0.17344 -0.05490 2.011698 -0.465339 0.802245
9.38223 9.72040 8.74106 0.604510 0.219853 -1.553586
7.17701 7.27195 11.93069 0.338232 -0.023025 -0.228258
9.53270 7.20606 7.64476 0.901442 -0.892736 -0.376306
6.84844 9.71450 11.08874 -0.446320 -0.770353 0.283642
7.47879 7.87167 9.19833 0.831626 0.142490 1.201564
6.17247 5.00971 7.00583 -0.685702 0.764465 -0.328709
8.72658 9.92723 6.16748 0.031795 -0.289971 -0.634835
4.90612 2.36867 3.99922 -0.540988 -0.910475 0.967748
5.00818 2.61190 10.62524 -2.065437 0.814790 1.552492
4.83546 7.58994 3.76621 -0.674537 -1.159903 1.089299
4.81137 7.78815 10.62305 -0.298703 2.440163 -1.264364
10.01472 2.36783 4.00737 0.147570 1.927920 -0.194606
10.06080 2.92079 10.59503 0.204125 -0.555325 -0.380722
9.84791 7.30570 4.00968 1.459125 0.261482 -1.498249
10.07896 7.62628 10.51817 -1.899918 0.117993 0.114944
0.28468 1.37886 4.04381 -1.120197 -0.915011 -0.122010
4.54165 2.83906 4.90814 -0.197709 0.546980 0.535005
10.09638 1.82741 10.54436 0.373858 -0.660081 -0.236342
4.23179 2.78422 11.45333 1.501331 0.818151 -0.568516
10.06383 6.20589 3.80770 -0.693329 0.887019 0.985498
4.38797 7.89407 4.77990 0.633624 -0.028155 -1.196317
9.86567 6.50743 10.54721 0.442610 1.160180 0.553412
4.54354 8.50378 11.43957 -0.291053 -0.868397 -0.193809
4.51900 1.30497 4.19718 1.208137 1.048859 -0.625562
9.33706 2.59788 4.84442 0.715536 -0.441454 0.221075
4.89428 1.55051 10.68691 0.701301 -1.297056 -0.452203
9.50955 2.95205 11.56803 0.378396 0.973359 -0.629146
4.83811 6.43435 3.88772 -0.025976 1.382631 -0.386250
9.31601 7.65567 4.90597 -0.409088 -0.741790 -0.156264
4.68638 6.77159 10.82856 -0.460033 -1.761460 0.925921
9.65195 8.24390 11.41564 0.230937 -1.294250 -1.338479
-----------------------------------------------------------------------------------
total drift: 0.024587 0.038891 0.008963
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -811.4119461646 eV
energy without entropy= -811.4245699947 energy(sigma->0) = -811.41615411
d Force = 0.4513091E+00[-0.144E+02, 0.153E+02] d Energy = 0.7423437E+00-0.291E+00
d Force = 0.4012661E+02[ 0.580E+02, 0.223E+02] d Ewald = 0.2886186E+02 0.113E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 599167370 386900 1
maximum distance moved by ions : 0.19E-01
--------------------------------------- Ionic step 2010 -------------------------------------------
RANDOM_SEED = 599167370 387590 1
--------------------------------------- Ionic step 2011 -------------------------------------------
RANDOM_SEED = 599167370 388280 1
--------------------------------------- Ionic step 2012 -------------------------------------------
RANDOM_SEED = 599167370 388970 1
--------------------------------------- Ionic step 2013 -------------------------------------------
RANDOM_SEED = 599167370 389660 1
--------------------------------------- Ionic step 2014 -------------------------------------------
RANDOM_SEED = 599167370 390350 1
--------------------------------------- Ionic step 2015 -------------------------------------------
RANDOM_SEED = 599167370 391040 1
--------------------------------------- Ionic step 2016 -------------------------------------------