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 2023.08.27 10:32:14
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 = test-3 for amd-4 VASP MD nPT, job 2402
PREC = Normal
ENCUT = 400.000
IBRION = 0
NSW = 1000
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 = 0
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: test-3 for amd-4 VASP MD nPT, job 2402
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 0.474 0.031 0.081- 68 1.55 47 1.58 54 1.66 35 1.69
2 0.233 0.028 0.452- 45 1.54 34 1.62 62 1.66 50 1.71
3 0.389 0.303 0.202- 33 1.64 37 1.65 35 1.66 93 1.87
4 0.157 0.278 0.328- 37 1.64 36 1.65 34 1.75 95 1.79
5 0.476 0.014 0.587- 76 1.59 42 1.60 55 1.68 62 1.73
6 0.216 0.024 0.962- 54 1.59 41 1.59 38 1.63 58 1.72
7 0.402 0.251 0.707- 42 1.65 44 1.65 40 1.67 94 1.77
8 0.144 0.265 0.820- 75 1.59 43 1.60 41 1.67 44 1.68
9 0.475 0.543 0.064- 49 1.57 39 1.61 83 1.65 33 1.74
10 0.219 0.540 0.448- 36 1.61 46 1.62 48 1.64 61 1.65
11 0.420 0.771 0.200- 51 1.57 52 1.60 49 1.63 47 1.63
12 0.175 0.789 0.324- 50 1.54 51 1.62 48 1.68 96 1.84
13 0.458 0.517 0.583- 57 1.59 40 1.60 91 1.64 46 1.65
14 0.210 0.515 0.956- 39 1.60 53 1.61 56 1.62 43 1.64
15 0.386 0.772 0.710- 55 1.62 59 1.64 57 1.65 60 1.73
16 0.139 0.768 0.830- 58 1.57 90 1.62 59 1.63 56 1.64
17 0.962 0.049 0.077- 78 1.61 65 1.63 38 1.64 84 1.67
18 0.717 0.033 0.450- 64 1.64 81 1.64 92 1.71 76 1.80
19 0.892 0.281 0.213- 63 1.56 65 1.60 67 1.64 95 1.83
20 0.653 0.276 0.332- 67 1.61 66 1.63 64 1.71 93 1.80
21 0.972 0.031 0.565- 85 1.57 45 1.59 72 1.60 92 1.65
22 0.727 0.045 0.952- 84 1.53 71 1.57 88 1.62 68 1.74
23 0.899 0.271 0.696- 74 1.62 75 1.63 70 1.63 72 1.66
24 0.668 0.276 0.830- 73 1.63 71 1.66 74 1.66 94 1.86
25 0.975 0.520 0.087- 53 1.58 63 1.62 80 1.64 69 1.76
26 0.713 0.531 0.447- 91 1.60 77 1.64 79 1.66 66 1.66
27 0.915 0.790 0.201- 82 1.57 78 1.60 80 1.62 96 1.86
28 0.659 0.781 0.321- 79 1.61 52 1.62 82 1.63 81 1.65
29 0.951 0.525 0.573- 77 1.59 61 1.62 70 1.65 87 1.73
30 0.734 0.530 0.941- 86 1.63 83 1.67 69 1.69 73 1.69
31 0.897 0.795 0.698- 89 1.58 87 1.60 85 1.62 90 1.72
32 0.652 0.791 0.829- 86 1.56 60 1.61 89 1.68 88 1.69
33 0.435 0.461 0.173- 3 1.64 9 1.74
34 0.241 0.188 0.418- 2 1.62 4 1.75
35 0.432 0.194 0.113- 3 1.66 1 1.69
36 0.175 0.444 0.356- 10 1.61 4 1.65
37 0.229 0.266 0.220- 4 1.64 3 1.65
38 0.119 0.006 0.058- 6 1.63 17 1.64
39 0.366 0.504 0.982- 14 1.60 9 1.61
40 0.434 0.413 0.672- 13 1.60 7 1.67
41 0.203 0.170 0.911- 6 1.59 8 1.67
42 0.463 0.177 0.607- 5 1.60 7 1.65
43 0.163 0.419 0.862- 8 1.60 14 1.64
44 0.237 0.243 0.718- 7 1.65 8 1.68
45 0.124 0.015 0.531- 2 1.54 21 1.59
46 0.355 0.478 0.493- 10 1.62 13 1.65
47 0.434 0.932 0.168- 1 1.58 11 1.63
48 0.248 0.699 0.414- 10 1.64 12 1.68
49 0.468 0.699 0.097- 9 1.57 11 1.63
50 0.193 0.945 0.345- 12 1.54 2 1.71
51 0.270 0.744 0.233- 11 1.57 12 1.62
52 0.516 0.721 0.285- 11 1.60 28 1.62
53 0.124 0.485 0.054- 25 1.58 14 1.61
54 0.365 0.990 0.994- 6 1.59 1 1.66
55 0.392 0.931 0.676- 15 1.62 5 1.68
56 0.171 0.670 0.923- 14 1.62 16 1.64
57 0.446 0.671 0.622- 13 1.59 15 1.65
58 0.169 0.920 0.865- 16 1.57 6 1.72
59 0.236 0.715 0.741- 16 1.63 15 1.64
60 0.498 0.752 0.805- 32 1.61 15 1.73
61 0.105 0.547 0.536- 29 1.62 10 1.65
62 0.371 0.956 0.495- 2 1.66 5 1.73
63 0.917 0.432 0.177- 19 1.56 25 1.62
64 0.703 0.200 0.437- 18 1.64 20 1.71
65 0.949 0.208 0.116- 19 1.60 17 1.63
66 0.691 0.440 0.344- 20 1.63 26 1.66
67 0.740 0.225 0.239- 20 1.61 19 1.64
68 0.624 0.017 0.053- 1 1.55 22 1.74
69 0.894 0.497 0.973- 30 1.69 25 1.76
70 0.934 0.432 0.672- 23 1.63 29 1.65
71 0.720 0.204 0.931- 22 1.57 24 1.66
72 0.939 0.188 0.593- 21 1.60 23 1.66
73 0.701 0.441 0.837- 24 1.63 30 1.69
74 0.750 0.224 0.730- 23 1.62 24 1.66
75 0.995 0.228 0.786- 8 1.59 23 1.63
76 0.630 0.988 0.561- 5 1.59 18 1.80
77 0.860 0.478 0.483- 29 1.59 26 1.64
78 0.908 0.943 0.159- 27 1.60 17 1.61
79 0.694 0.696 0.418- 28 1.61 26 1.66
80 0.967 0.685 0.116- 27 1.62 25 1.64
81 0.653 0.944 0.358- 18 1.64 28 1.65
82 0.764 0.767 0.230- 27 1.57 28 1.63
83 0.630 0.500 0.035- 9 1.65 30 1.67
84 0.874 0.012 0.976- 22 1.53 17 1.67
85 0.954 0.941 0.659- 21 1.57 31 1.62
86 0.709 0.686 0.902- 32 1.56 30 1.63
87 0.893 0.685 0.610- 31 1.60 29 1.73
88 0.673 0.961 0.858- 22 1.62 32 1.69
89 0.742 0.798 0.724- 31 1.58 32 1.68
90 0.980 0.763 0.805- 16 1.62 31 1.72
91 0.596 0.487 0.521- 26 1.60 13 1.64
92 0.875 0.975 0.475- 21 1.65 18 1.71
93 0.477 0.242 0.313- 97 1.03 98 1.12 20 1.80 3 1.87
94 0.489 0.220 0.817- 100 1.07 99 1.11 7 1.77 24 1.86
95 0.983 0.231 0.322- 102 1.05 101 1.19 4 1.79 19 1.83
96 0.996 0.740 0.317- 104 1.03 103 1.04 12 1.84 27 1.86
97 0.472 0.137 0.300- 93 1.03
98 0.430 0.283 0.382- 93 1.12
99 0.498 0.110 0.838- 94 1.11
100 0.427 0.256 0.876- 94 1.07
101 0.971 0.109 0.321- 95 1.19
102 0.932 0.281 0.379- 95 1.05
103 0.968 0.639 0.332- 96 1.04
104 0.968 0.799 0.377- 96 1.03
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 : 1317.9352
direct lattice vectors reciprocal lattice vectors
9.939998410 0.381092100 -0.190065460 0.100369211 0.004769463 -0.002696947
-0.472561150 9.650870360 -0.519519750 -0.004034813 0.103199854 -0.004090114
0.341103830 0.555382060 13.676650720 0.001241573 0.003986420 0.072924470
length of vectors
9.949116768 9.676389488 13.692172069 0.100518654 0.103359656 0.073043901
position of ions in fractional coordinates (direct lattice)
0.473986150 0.030629100 0.081316650
0.233189880 0.027783920 0.451529050
0.389114500 0.303110860 0.201820910
0.157441070 0.278352940 0.327924710
0.476134000 0.013684180 0.587421160
0.215673730 0.024203350 0.961934040
0.402434900 0.250945010 0.706576880
0.143707360 0.265037670 0.819606450
0.474792230 0.543033870 0.063899280
0.218832080 0.539719730 0.447900930
0.419882960 0.770620570 0.199657230
0.175225560 0.789363450 0.324273210
0.457800620 0.516660560 0.583312520
0.209774130 0.515411450 0.955559910
0.385587470 0.771701480 0.710288430
0.139311450 0.768138200 0.829600780
0.961819340 0.048805940 0.076625860
0.717122680 0.032507300 0.450275680
0.892153040 0.281073140 0.213035960
0.652956810 0.276258060 0.332067450
0.971735360 0.031053520 0.565100410
0.727119590 0.045222160 0.952299840
0.898717630 0.270737160 0.695677490
0.667580600 0.275830170 0.829727760
0.975378990 0.519680850 0.086649160
0.712753140 0.530995740 0.446519180
0.915077000 0.790265420 0.201250480
0.659324580 0.781498510 0.321456280
0.950988630 0.525085300 0.572866360
0.734443270 0.530141260 0.941488600
0.896545170 0.795222200 0.698299020
0.652474540 0.791399560 0.828608810
0.434719840 0.460551920 0.172745700
0.240511520 0.187767480 0.418391840
0.432114160 0.193878600 0.112639830
0.175222520 0.444487230 0.355667400
0.229102410 0.266064510 0.219638680
0.119385440 0.006269080 0.057721580
0.365804790 0.503891980 0.981630260
0.433909030 0.413176610 0.672298460
0.203077350 0.170296950 0.910659840
0.462875290 0.176502970 0.606593730
0.163104150 0.418816080 0.862191790
0.237246960 0.242845700 0.717980720
0.123992890 0.014783570 0.531012220
0.355086290 0.477848720 0.493005840
0.434336340 0.931951070 0.167752210
0.247519620 0.699148110 0.413717400
0.468247930 0.698617050 0.096969720
0.192732940 0.945178220 0.344549360
0.270484770 0.744120650 0.232975750
0.515745410 0.720900960 0.285098640
0.124279880 0.485224840 0.053618450
0.364676750 0.989552520 0.994156020
0.391625940 0.930920880 0.676207270
0.170721940 0.670209940 0.922967140
0.446125010 0.671417230 0.622316770
0.168740530 0.919704410 0.865448170
0.235787270 0.714674640 0.740581040
0.498193640 0.751972700 0.804549250
0.104947380 0.547144270 0.536091620
0.370899820 0.955549760 0.495272530
0.917039730 0.431889950 0.177301140
0.703200780 0.199631610 0.437213280
0.949280060 0.207939630 0.115897840
0.690698690 0.439912290 0.343728350
0.740125140 0.225344550 0.239260550
0.624417390 0.017224050 0.053270260
0.894236220 0.497042060 0.973385150
0.934295500 0.431991680 0.672220460
0.720431440 0.203527250 0.931175600
0.938860080 0.188457160 0.592666710
0.701247010 0.440979180 0.837212490
0.749533090 0.223586920 0.729631890
0.995154330 0.227646950 0.785559880
0.630066120 0.987629030 0.561437260
0.859793460 0.477947610 0.483149020
0.908451940 0.943449780 0.159003600
0.693606350 0.695758630 0.418095480
0.967457790 0.684678960 0.116399470
0.652883360 0.943997650 0.358156490
0.763666140 0.766594800 0.229896530
0.630137360 0.499641350 0.035132580
0.873521210 0.011954980 0.976117120
0.954156240 0.941226540 0.658787670
0.709134290 0.685701260 0.902341820
0.893055950 0.685135200 0.609738530
0.672700620 0.960879320 0.857547200
0.741681220 0.797942140 0.724105860
0.980162950 0.762669100 0.804950590
0.596334090 0.487146560 0.521270200
0.874698980 0.974508920 0.475464440
0.476989860 0.241953890 0.313471260
0.488791630 0.220219960 0.816907000
0.983084470 0.231377330 0.322219380
0.996321260 0.739777630 0.317443850
0.472353540 0.136943590 0.300257580
0.429673050 0.283052190 0.381911410
0.498195560 0.110116400 0.838497220
0.427050860 0.256060110 0.876284250
0.971064390 0.108978600 0.320577210
0.931770060 0.281390360 0.379405280
0.967904670 0.638750440 0.331781080
0.967635610 0.798510080 0.376910410
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050184606 0.002384732 -0.001348473 0.500000000 -0.000000000 0.000000000
-0.002017407 0.051599927 -0.002045057 -0.000000000 0.500000000 -0.000000000
0.001241573 0.003986420 0.072924470 -0.000000000 0.000000000 1.000000000
Length of vectors
0.050259327 0.051679828 0.073043901
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
0.050185 0.002385 -0.001348 1.000000
-0.002017 0.051600 -0.002045 1.000000
0.048167 0.053985 -0.003394 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 = 104
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= 4461
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 60 4 8
NGX,Y,Z is equivalent to a cutoff of 8.35, 8.25, 8.50 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.71, 16.49, 17.00 a.u.
SYSTEM = test-3 for amd-4 VASP MD nPT, job 2402
POSCAR = test-3 for amd-4 VASP MD nPT, job 2402
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. 16.22 15.78 22.33*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 = 1000 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= -0.226E-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. = 12.67 85.52
Fermi-wavevector in a.u.,A,eV,Ry = 1.194538 2.257350 19.414454 1.426922
Thomas-Fermi vector in A = 2.330526
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 : 1317.94
direct lattice vectors reciprocal lattice vectors
9.939998410 0.381092100 -0.190065460 0.100369211 0.004769463 -0.002696947
-0.472561150 9.650870360 -0.519519750 -0.004034813 0.103199854 -0.004090114
0.341103830 0.555382060 13.676650720 0.001241573 0.003986420 0.072924470
length of vectors
9.949116768 9.676389488 13.692172069 0.100518654 0.103359656 0.073043901
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05018461 0.00238473 -0.00134847 0.250
-0.00201741 0.05159993 -0.00204506 0.250
0.04816720 0.05398466 -0.00339353 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)
0.47398615 0.03062910 0.08131665
0.23318988 0.02778392 0.45152905
0.38911450 0.30311086 0.20182091
0.15744107 0.27835294 0.32792471
0.47613400 0.01368418 0.58742116
0.21567373 0.02420335 0.96193404
0.40243490 0.25094501 0.70657688
0.14370736 0.26503767 0.81960645
0.47479223 0.54303387 0.06389928
0.21883208 0.53971973 0.44790093
0.41988296 0.77062057 0.19965723
0.17522556 0.78936345 0.32427321
0.45780062 0.51666056 0.58331252
0.20977413 0.51541145 0.95555991
0.38558747 0.77170148 0.71028843
0.13931145 0.76813820 0.82960078
0.96181934 0.04880594 0.07662586
0.71712268 0.03250730 0.45027568
0.89215304 0.28107314 0.21303596
0.65295681 0.27625806 0.33206745
0.97173536 0.03105352 0.56510041
0.72711959 0.04522216 0.95229984
0.89871763 0.27073716 0.69567749
0.66758060 0.27583017 0.82972776
0.97537899 0.51968085 0.08664916
0.71275314 0.53099574 0.44651918
0.91507700 0.79026542 0.20125048
0.65932458 0.78149851 0.32145628
0.95098863 0.52508530 0.57286636
0.73444327 0.53014126 0.94148860
0.89654517 0.79522220 0.69829902
0.65247454 0.79139956 0.82860881
0.43471984 0.46055192 0.17274570
0.24051152 0.18776748 0.41839184
0.43211416 0.19387860 0.11263983
0.17522252 0.44448723 0.35566740
0.22910241 0.26606451 0.21963868
0.11938544 0.00626908 0.05772158
0.36580479 0.50389198 0.98163026
0.43390903 0.41317661 0.67229846
0.20307735 0.17029695 0.91065984
0.46287529 0.17650297 0.60659373
0.16310415 0.41881608 0.86219179
0.23724696 0.24284570 0.71798072
0.12399289 0.01478357 0.53101222
0.35508629 0.47784872 0.49300584
0.43433634 0.93195107 0.16775221
0.24751962 0.69914811 0.41371740
0.46824793 0.69861705 0.09696972
0.19273294 0.94517822 0.34454936
0.27048477 0.74412065 0.23297575
0.51574541 0.72090096 0.28509864
0.12427988 0.48522484 0.05361845
0.36467675 0.98955252 0.99415602
0.39162594 0.93092088 0.67620727
0.17072194 0.67020994 0.92296714
0.44612501 0.67141723 0.62231677
0.16874053 0.91970441 0.86544817
0.23578727 0.71467464 0.74058104
0.49819364 0.75197270 0.80454925
0.10494738 0.54714427 0.53609162
0.37089982 0.95554976 0.49527253
0.91703973 0.43188995 0.17730114
0.70320078 0.19963161 0.43721328
0.94928006 0.20793963 0.11589784
0.69069869 0.43991229 0.34372835
0.74012514 0.22534455 0.23926055
0.62441739 0.01722405 0.05327026
0.89423622 0.49704206 0.97338515
0.93429550 0.43199168 0.67222046
0.72043144 0.20352725 0.93117560
0.93886008 0.18845716 0.59266671
0.70124701 0.44097918 0.83721249
0.74953309 0.22358692 0.72963189
0.99515433 0.22764695 0.78555988
0.63006612 0.98762903 0.56143726
0.85979346 0.47794761 0.48314902
0.90845194 0.94344978 0.15900360
0.69360635 0.69575863 0.41809548
0.96745779 0.68467896 0.11639947
0.65288336 0.94399765 0.35815649
0.76366614 0.76659480 0.22989653
0.63013736 0.49964135 0.03513258
0.87352121 0.01195498 0.97611712
0.95415624 0.94122654 0.65878767
0.70913429 0.68570126 0.90234182
0.89305595 0.68513520 0.60973853
0.67270062 0.96087932 0.85754720
0.74168122 0.79794214 0.72410586
0.98016295 0.76266910 0.80495059
0.59633409 0.48714656 0.52127020
0.87469898 0.97450892 0.47546444
0.47698986 0.24195389 0.31347126
0.48879163 0.22021996 0.81690700
0.98308447 0.23137733 0.32221938
0.99632126 0.73977763 0.31744385
0.47235354 0.13694359 0.30025758
0.42967305 0.28305219 0.38191141
0.49819556 0.11011640 0.83849722
0.42705086 0.25606011 0.87628425
0.97106439 0.10897860 0.32057721
0.93177006 0.28139036 0.37940528
0.96790467 0.63875044 0.33178108
0.96763561 0.79851008 0.37691041
position of ions in cartesian coordinates (Angst):
4.72468488 0.52139166 1.00613860
2.45879572 0.60777697 6.11664947
3.79340098 3.18565979 2.52880479
1.54528157 2.92847119 4.31037776
4.92667620 0.63975833 7.93634820
2.46047836 0.85001586 13.10246964
4.12263148 2.96762264 9.45674533
1.58277532 3.06780465 11.04446503
4.48461359 5.45717756 0.50156971
2.07292067 5.54091646 5.80379710
3.87757446 7.70805934 2.25048434
1.47933012 7.86491692 3.99157720
4.50535386 5.48464959 7.62233415
2.16753624 5.58481318 12.76122189
3.71034480 7.98901673 9.24016575
1.30474332 7.92703807 10.92061884
9.56355629 0.88011818 0.83982084
7.26642737 0.83708856 6.00507477
8.80784293 3.17090926 2.59802789
6.47311031 3.09939171 4.27394447
9.83713116 0.98386079 7.52785468
7.53103046 1.24242298 12.86257817
9.04261021 3.34171022 9.20306956
6.78842680 3.37722682 11.07771353
9.47924099 5.43520513 0.72969997
6.98614652 5.64418438 5.69555434
8.79106250 8.08724864 2.16794950
6.29402941 7.97193525 3.86512652
9.40009747 5.74810411 7.38135084
7.37098614 5.91910098 12.46139959
8.77405892 8.40407539 8.96685589
6.39425284 8.34654192 10.79743270
4.16239979 4.70633503 2.04069156
2.44466757 2.13614397 5.57893721
4.24201645 2.09833067 1.35768187
1.65298369 4.55399584 4.60011516
2.22646544 2.77704659 2.82215129
1.20341761 0.13805646 0.76348993
3.73281710 5.54758133 13.09410551
4.34712743 4.52625571 8.89766669
2.24874237 2.22666910 12.32770594
4.72448264 2.21669667 8.11649719
1.71743571 4.58294325 11.54331228
2.48838094 2.83283892 9.64831594
1.40663329 0.48484169 7.23122154
3.47191060 5.02078323 6.42692719
3.93411958 9.25282767 1.72756906
2.27107498 7.07148677 5.24800219
4.35732115 6.97456341 0.87427788
1.58663772 9.38659800 4.18461063
2.41644459 7.41388209 2.74833277
4.88308701 7.31220688 3.42664684
1.02433286 4.75998283 0.45761561
3.49637266 10.24115493 13.01332011
3.68350107 9.50899567 8.69018430
1.69508826 7.04576942 12.24246356
4.32947083 6.99539893 8.07760163
1.53787171 9.42090810 11.32655599
2.25861265 7.39839439 9.71256561
4.87112574 7.89388092 10.51818501
0.96748057 5.61814870 7.02773871
3.40412728 9.63829933 6.20674719
8.97175714 4.61606039 2.02621283
7.04461162 2.43742346 5.74224658
9.37711129 2.43292912 1.29664018
6.77490548 4.69965685 4.34123150
7.33196633 2.58970790 3.01453980
6.21673914 0.43377295 0.60093033
8.98584924 5.67827549 12.88446213
9.31205027 4.89848752 8.79171892
7.38253586 2.75592406 12.49269788
9.44537105 2.50572424 7.82934350
7.04758092 4.98804539 11.08788258
7.59357946 2.84867398 9.72030234
10.05221284 3.01252252 10.43641655
5.98764952 10.08340514 7.04573471
8.48529013 5.20860322 6.19614013
8.63840986 9.53962312 1.51183057
6.70827149 7.21120697 5.22485489
9.33268052 7.04108458 1.05237034
6.16573150 9.55812132 4.28386522
7.30699588 7.81701457 2.60080685
6.03943712 5.08162627 0.10115513
9.01010727 0.99038593 13.17777585
9.26423941 9.81315558 8.33967094
7.03255019 7.38900390 11.84999662
8.76119059 7.29112540 7.81350055
6.52508149 10.00594897 11.10132059
7.24222897 8.38564041 9.34782825
9.65698211 8.18100809 10.42651128
5.87516063 5.21815063 6.76280568
8.39617416 10.00226454 5.83023438
4.73386669 2.69093901 4.07087781
5.03317073 2.76528441 10.96524069
9.77242840 2.78659320 4.09982642
9.66212289 7.69549078 3.76787331
4.73289823 1.66839271 3.94559506
4.26746141 3.10755174 4.99455175
5.18604095 1.71826381 11.31593619
4.42278472 3.12062119 11.77043772
9.71022955 1.59984614 4.14324019
9.25823536 3.28146698 4.86570834
9.43229404 6.71762377 4.02184523
9.36951717 8.28440483 4.55611617
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 23991
k-point 2 : 0.5000-0.0000 0.0000 plane waves: 23924
k-point 3 : -0.0000 0.5000 0.0000 plane waves: 23950
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 23964
maximum and minimum number of plane-waves per node : 23991 23924
maximum number of plane-waves: 23991
maximum index in each direction:
IXMAX= 16 IYMAX= 15 IZMAX= 22
IXMIN= -16 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 145649. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 64512. kBytes
fftplans : 3867. kBytes
grid : 13607. kBytes
one-center: 319. kBytes
wavefun : 33344. 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 461 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.162
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) : 0.3003341E+04 (-0.2316487E+05)
number of electron 512.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 683.92487584
Ewald energy TEWEN = -18456.86302558
-Hartree energ DENC = -10451.31830232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1465.81587138
PAW double counting = 24064.09060611 -23611.37447317
entropy T*S EENTRO = -0.00096514
eigenvalues EBANDS = -613.16722080
atomic energy EATOM = 29922.23359825
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3003.34096457 eV
energy without entropy = 3003.34192970 energy(sigma->0) = 3003.34128628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3060
total energy-change (2. order) :-0.3624429E+04 (-0.3548654E+04)
number of electron 512.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 683.92487584
Ewald energy TEWEN = -18456.86302558
-Hartree energ DENC = -10451.31830232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1465.81587138
PAW double counting = 24064.09060611 -23611.37447317
entropy T*S EENTRO = 0.01642605
eigenvalues EBANDS = -4237.61352605
atomic energy EATOM = 29922.23359825
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -621.08794949 eV
energy without entropy = -621.10437554 energy(sigma->0) = -621.09342484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) :-0.2573978E+03 (-0.2562286E+03)
number of electron 512.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 683.92487584
Ewald energy TEWEN = -18456.86302558
-Hartree energ DENC = -10451.31830232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1465.81587138
PAW double counting = 24064.09060611 -23611.37447317
entropy T*S EENTRO = 0.10357620
eigenvalues EBANDS = -4495.09847212
atomic energy EATOM = 29922.23359825
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -878.48574541 eV
energy without entropy = -878.58932161 energy(sigma->0) = -878.52027081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3090
total energy-change (2. order) :-0.4684499E+01 (-0.4668843E+01)
number of electron 512.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 683.92487584
Ewald energy TEWEN = -18456.86302558
-Hartree energ DENC = -10451.31830232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1465.81587138
PAW double counting = 24064.09060611 -23611.37447317
entropy T*S EENTRO = 0.10417054
eigenvalues EBANDS = -4499.78356510
atomic energy EATOM = 29922.23359825
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -883.17024405 eV
energy without entropy = -883.27441459 energy(sigma->0) = -883.20496756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2940
total energy-change (2. order) :-0.1085769E+00 (-0.1084420E+00)
number of electron 511.9999641 magnetization
Broyden mixing:
rms(total) = 0.79542E+01 rms(broyden)= 0.79504E+01
rms(prec ) = 0.88194E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 683.92487584
Ewald energy TEWEN = -18456.86302558
-Hartree energ DENC = -10451.31830232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1465.81587138
PAW double counting = 24064.09060611 -23611.37447317
entropy T*S EENTRO = 0.10410761
eigenvalues EBANDS = -4499.89207906
atomic energy EATOM = 29922.23359825
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -883.27882094 eV
energy without entropy = -883.38292855 energy(sigma->0) = -883.31352348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2820
total energy-change (2. order) : 0.1018754E+03 (-0.4250740E+02)
number of electron 511.9999702 magnetization
Broyden mixing:
rms(total) = 0.37576E+01 rms(broyden)= 0.37557E+01
rms(prec ) = 0.38545E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 683.92487584
Ewald energy TEWEN = -18456.86302558
-Hartree energ DENC = -11559.26779884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1540.18798862
PAW double counting = 42473.88421360 -42040.94235801
entropy T*S EENTRO = 0.04823021
eigenvalues EBANDS = -3344.60913178
atomic energy EATOM = 29922.23359825
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -781.40340768 eV
energy without entropy = -781.45163789 energy(sigma->0) = -781.41948442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3270
total energy-change (2. order) : 0.7898068E+00 (-0.1486498E+01)
number of electron 511.9999704 magnetization
Broyden mixing:
rms(total) = 0.14363E+01 rms(broyden)= 0.14362E+01
rms(prec ) = 0.15058E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 683.92487584
Ewald energy TEWEN = -18456.86302558
-Hartree energ DENC = -11703.52404994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1550.40809763
PAW double counting = 62297.12325864 -61863.93839326
entropy T*S EENTRO = 0.04641539
eigenvalues EBANDS = -3210.02437787
atomic energy EATOM = 29922.23359825
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -780.61360090 eV
energy without entropy = -780.66001629 energy(sigma->0) = -780.62907270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) : 0.1611448E+00 (-0.1230183E+00)
number of electron 511.9999701 magnetization
Broyden mixing:
rms(total) = 0.59988E+00 rms(broyden)= 0.59984E+00
rms(prec ) = 0.63758E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 683.92487584
Ewald energy TEWEN = -18456.86302558
-Hartree energ DENC = -11758.01546748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1554.39498511
PAW double counting = 72301.57939551 -71868.54711863
entropy T*S EENTRO = 0.06158016
eigenvalues EBANDS = -3159.22127923
atomic energy EATOM = 29922.23359825
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -780.45245606 eV
energy without entropy = -780.51403621 energy(sigma->0) = -780.47298277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.8046545E-01 (-0.4237158E-01)
number of electron 511.9999704 magnetization
Broyden mixing:
rms(total) = 0.11406E+00 rms(broyden)= 0.11392E+00
rms(prec ) = 0.13035E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 683.92487584
Ewald energy TEWEN = -18456.86302558
-Hartree energ DENC = -11824.85509391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1559.32771420
PAW double counting = 79762.46802533 -79329.95468339
entropy T*S EENTRO = 0.04830439
eigenvalues EBANDS = -3096.86263663
atomic energy EATOM = 29922.23359825
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -780.53292150 eV
energy without entropy = -780.58122590 energy(sigma->0) = -780.54902297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.9262036E-03 (-0.5206941E-02)
number of electron 511.9999704 magnetization
Broyden mixing:
rms(total) = 0.81172E-01 rms(broyden)= 0.81154E-01
rms(prec ) = 0.91303E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 683.92487584
Ewald energy TEWEN = -18456.86302558
-Hartree energ DENC = -11830.76053654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1559.74210330
PAW double counting = 79822.78574698 -79390.26920884
entropy T*S EENTRO = 0.05976379
eigenvalues EBANDS = -3091.38531250
atomic energy EATOM = 29922.23359825
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -780.53199530 eV
energy without entropy = -780.59175909 energy(sigma->0) = -780.55191656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3090
total energy-change (2. order) :-0.6477513E-02 (-0.4957433E-02)
number of electron 511.9999702 magnetization
Broyden mixing:
rms(total) = 0.59441E-01 rms(broyden)= 0.59261E-01
rms(prec ) = 0.70387E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 683.92487584
Ewald energy TEWEN = -18456.86302558
-Hartree energ DENC = -11832.99307249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1559.88053590
PAW double counting = 79491.26508098 -79058.70272756
entropy T*S EENTRO = 0.06464141
eigenvalues EBANDS = -3089.34837956
atomic energy EATOM = 29922.23359825
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -780.53847281 eV
energy without entropy = -780.60311422 energy(sigma->0) = -780.56001995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) : 0.2112263E-03 (-0.1226013E-02)
number of electron 511.9999703 magnetization
Broyden mixing:
rms(total) = 0.29681E-01 rms(broyden)= 0.29538E-01
rms(prec ) = 0.35964E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 683.92487584
Ewald energy TEWEN = -18456.86302558
-Hartree energ DENC = -11834.25536904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1559.95243895
PAW double counting = 79317.88936801 -78885.30734005
entropy T*S EENTRO = 0.06341683
eigenvalues EBANDS = -3088.17622480
atomic energy EATOM = 29922.23359825
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -780.53826159 eV
energy without entropy = -780.60167842 energy(sigma->0) = -780.55940053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2970
total energy-change (2. order) :-0.8306422E-03 (-0.2846371E-03)
number of electron 511.9999703 magnetization
Broyden mixing:
rms(total) = 0.16573E-01 rms(broyden)= 0.16501E-01
rms(prec ) = 0.19856E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 683.92487584
Ewald energy TEWEN = -18456.86302558
-Hartree energ DENC = -11835.43737514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1560.02557448
PAW double counting = 79195.12646199 -78762.52209125
entropy T*S EENTRO = 0.06488011
eigenvalues EBANDS = -3087.09199094
atomic energy EATOM = 29922.23359825
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -780.53909223 eV
energy without entropy = -780.60397234 energy(sigma->0) = -780.56071893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2970
total energy-change (2. order) :-0.1702314E-03 (-0.1170757E-03)
number of electron 511.9999703 magnetization
Broyden mixing:
rms(total) = 0.63191E-02 rms(broyden)= 0.63115E-02
rms(prec ) = 0.76633E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 683.92487584
Ewald energy TEWEN = -18456.86302558
-Hartree energ DENC = -11835.98281763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1560.05479762
PAW double counting = 79093.16877397 -78660.54635819
entropy T*S EENTRO = 0.06495655
eigenvalues EBANDS = -3086.59406330
atomic energy EATOM = 29922.23359825
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -780.53926246 eV
energy without entropy = -780.60421901 energy(sigma->0) = -780.56091465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.3932101E-04 (-0.3158323E-04)
number of electron 511.9999703 magnetization
Broyden mixing:
rms(total) = 0.41004E-02 rms(broyden)= 0.40976E-02
rms(prec ) = 0.49732E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 683.92487584
Ewald energy TEWEN = -18456.86302558
-Hartree energ DENC = -11836.29514210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1560.07218337
PAW double counting = 79084.00902381 -78651.38286138
entropy T*S EENTRO = 0.06514584
eigenvalues EBANDS = -3086.30309984
atomic energy EATOM = 29922.23359825
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -780.53930178 eV
energy without entropy = -780.60444762 energy(sigma->0) = -780.56101706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.8812523E-05 (-0.8036552E-05)
number of electron 511.9999703 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 683.92487584
Ewald energy TEWEN = -18456.86302558
-Hartree energ DENC = -11836.45649888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1560.08076745
PAW double counting = 79088.76941051 -78656.14356892
entropy T*S EENTRO = 0.06530881
eigenvalues EBANDS = -3086.15016046
atomic energy EATOM = 29922.23359825
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -780.53929297 eV
energy without entropy = -780.60460178 energy(sigma->0) = -780.56106257
--------------------------------------------------------------------------------------------------------
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 -86.6647 2 -86.9840 3 -86.3177 4 -86.8123 5 -87.0911
6 -87.0079 7 -86.6274 8 -87.2199 9 -87.3066 10 -86.8255
11 -86.8483 12 -86.3833 13 -86.8187 14 -87.1521 15 -87.4793
16 -86.6462 17 -87.4048 18 -87.8126 19 -86.7354 20 -86.5148
21 -86.9916 22 -86.9927 23 -87.3318 24 -86.9216 25 -87.4432
26 -87.3262 27 -86.6427 28 -87.2150 29 -87.3837 30 -87.5786
31 -86.7500 32 -87.1202 33 -72.5090 34 -72.6692 35 -72.0045
36 -73.0279 37 -72.6789 38 -73.1298 39 -73.5368 40 -72.4578
41 -73.0007 42 -73.0065 43 -73.0599 44 -72.7699 45 -73.3936
46 -72.5786 47 -72.6861 48 -72.3768 49 -73.0809 50 -73.1326
51 -72.8804 52 -73.0778 53 -73.1975 54 -72.7644 55 -73.2023
56 -72.5423 57 -73.0587 58 -72.5360 59 -73.3247 60 -72.8057
61 -73.0244 62 -72.4201 63 -73.5211 64 -73.1971 65 -73.2435
66 -72.7838 67 -73.0180 68 -72.9575 69 -72.7916 70 -73.2578
71 -73.1671 72 -73.1414 73 -73.0650 74 -73.1533 75 -73.2837
76 -72.8045 77 -73.6129 78 -73.2194 79 -73.1251 80 -73.0052
81 -73.4164 82 -73.0032 83 -73.3118 84 -73.4421 85 -73.0911
86 -73.4712 87 -72.5452 88 -73.0539 89 -72.3574 90 -72.6328
91 -72.8841 92 -73.1685 93 -49.9186 94 -50.4831 95 -50.6125
96 -50.3676 97 -34.9327 98 -34.0274 99 -34.5764 100 -34.8831
101 -34.3687 102 -35.2466 103 -35.2160 104 -35.2559
E-fermi : 1.1079 XC(G=0): -8.8721 alpha+bet : -9.7045
Fermi energy: 1.1078949961
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.8595 2.00000
2 -18.7032 2.00000
3 -18.5956 2.00000
4 -18.5419 2.00000
5 -18.5126 2.00000
6 -18.4727 2.00000
7 -18.3481 2.00000
8 -18.3024 2.00000
9 -18.2302 2.00000
10 -18.1347 2.00000
11 -18.0684 2.00000
12 -18.0361 2.00000
13 -17.9572 2.00000
14 -17.9291 2.00000
15 -17.8192 2.00000
16 -17.7964 2.00000
17 -17.7533 2.00000
18 -17.7226 2.00000
19 -17.6186 2.00000
20 -17.5778 2.00000
21 -17.5450 2.00000
22 -17.4445 2.00000
23 -17.4140 2.00000
24 -17.3466 2.00000
25 -17.3207 2.00000
26 -17.2894 2.00000
27 -17.2359 2.00000
28 -17.2229 2.00000
29 -17.1265 2.00000
30 -17.0875 2.00000
31 -17.0206 2.00000
32 -17.0027 2.00000
33 -16.9409 2.00000
34 -16.9252 2.00000
35 -16.9024 2.00000
36 -16.8668 2.00000
37 -16.8338 2.00000
38 -16.8148 2.00000
39 -16.7858 2.00000
40 -16.7733 2.00000
41 -16.7515 2.00000
42 -16.7396 2.00000
43 -16.6908 2.00000
44 -16.6842 2.00000
45 -16.6303 2.00000
46 -16.5911 2.00000
47 -16.5652 2.00000
48 -16.5196 2.00000
49 -16.4850 2.00000
50 -16.4733 2.00000
51 -16.4037 2.00000
52 -16.3205 2.00000
53 -16.2942 2.00000
54 -16.2568 2.00000
55 -16.2392 2.00000
56 -16.1811 2.00000
57 -16.1513 2.00000
58 -16.0740 2.00000
59 -16.0684 2.00000
60 -15.7377 2.00000
61 -10.1617 2.00000
62 -10.1235 2.00000
63 -10.0688 2.00000
64 -9.5807 2.00000
65 -8.3780 2.00000
66 -7.9609 2.00000
67 -7.8069 2.00000
68 -7.6937 2.00000
69 -7.6689 2.00000
70 -7.6103 2.00000
71 -7.4990 2.00000
72 -7.4293 2.00000
73 -7.2570 2.00000
74 -7.0789 2.00000
75 -6.9144 2.00000
76 -6.7678 2.00000
77 -6.7285 2.00000
78 -6.6296 2.00000
79 -6.6089 2.00000
80 -6.4685 2.00000
81 -6.4076 2.00000
82 -6.3597 2.00000
83 -6.2339 2.00000
84 -6.0664 2.00000
85 -5.9241 2.00000
86 -5.6442 2.00000
87 -5.6104 2.00000
88 -5.5557 2.00000
89 -5.4941 2.00000
90 -5.4141 2.00000
91 -5.3942 2.00000
92 -5.3392 2.00000
93 -5.2906 2.00000
94 -5.2040 2.00000
95 -5.1384 2.00000
96 -5.0547 2.00000
97 -4.9925 2.00000
98 -4.8552 2.00000
99 -4.8048 2.00000
100 -4.7693 2.00000
101 -4.7261 2.00000
102 -4.6639 2.00000
103 -4.6286 2.00000
104 -4.6260 2.00000
105 -4.5638 2.00000
106 -4.5331 2.00000
107 -4.5125 2.00000
108 -4.4900 2.00000
109 -4.4676 2.00000
110 -4.4414 2.00000
111 -4.3974 2.00000
112 -4.3573 2.00000
113 -4.3334 2.00000
114 -4.2398 2.00000
115 -4.2232 2.00000
116 -4.1918 2.00000
117 -4.1539 2.00000
118 -4.0754 2.00000
119 -4.0471 2.00000
120 -3.9912 2.00000
121 -3.9340 2.00000
122 -3.8404 2.00000
123 -3.7837 2.00000
124 -3.7759 2.00000
125 -3.4604 2.00000
126 -3.3476 2.00000
127 -3.0687 2.00000
128 -3.0359 2.00000
129 -2.9871 2.00000
130 -2.8797 2.00000
131 -2.8417 2.00000
132 -2.7425 2.00000
133 -2.6870 2.00000
134 -2.6105 2.00000
135 -2.5985 2.00000
136 -2.5855 2.00000
137 -2.5038 2.00000
138 -2.4765 2.00000
139 -2.4704 2.00000
140 -2.4324 2.00000
141 -2.3955 2.00000
142 -2.3491 2.00000
143 -2.3209 2.00000
144 -2.2951 2.00000
145 -2.2751 2.00000
146 -2.2655 2.00000
147 -2.2603 2.00000
148 -2.2046 2.00000
149 -2.1863 2.00000
150 -2.1456 2.00000
151 -2.1024 2.00000
152 -2.0546 2.00000
153 -2.0374 2.00000
154 -1.9899 2.00000
155 -1.9598 2.00000
156 -1.8977 2.00000
157 -1.8648 2.00000
158 -1.8406 2.00000
159 -1.8001 2.00000
160 -1.7858 2.00000
161 -1.7670 2.00000
162 -1.7394 2.00000
163 -1.7047 2.00000
164 -1.6943 2.00000
165 -1.6616 2.00000
166 -1.6589 2.00000
167 -1.6279 2.00000
168 -1.6093 2.00000
169 -1.5928 2.00000
170 -1.5704 2.00000
171 -1.5628 2.00000
172 -1.5110 2.00000
173 -1.4837 2.00000
174 -1.4588 2.00000
175 -1.4509 2.00000
176 -1.4227 2.00000
177 -1.3853 2.00000
178 -1.3514 2.00000
179 -1.3375 2.00000
180 -1.3243 2.00000
181 -1.2807 2.00000
182 -1.2586 2.00000
183 -1.2437 2.00000
184 -1.1942 2.00000
185 -1.1484 2.00000
186 -1.1349 2.00000
187 -1.1120 2.00000
188 -1.1060 2.00000
189 -1.0867 2.00000
190 -1.0813 2.00000
191 -1.0174 2.00000
192 -1.0111 2.00000
193 -0.9902 2.00000
194 -0.9781 2.00000
195 -0.9177 2.00000
196 -0.8731 2.00000
197 -0.8630 2.00000
198 -0.8505 2.00000
199 -0.8444 2.00000
200 -0.8199 2.00000
201 -0.7862 2.00000
202 -0.7737 2.00000
203 -0.7300 2.00000
204 -0.7161 2.00000
205 -0.6936 2.00000
206 -0.6554 2.00000
207 -0.6420 2.00000
208 -0.6337 2.00000
209 -0.6153 2.00000
210 -0.5823 2.00000
211 -0.5524 2.00000
212 -0.5425 2.00000
213 -0.5180 2.00000
214 -0.4939 2.00000
215 -0.4652 2.00000
216 -0.4310 2.00000
217 -0.4033 2.00000
218 -0.3845 2.00000
219 -0.3702 2.00000
220 -0.3452 2.00000
221 -0.2991 2.00000
222 -0.2891 2.00000
223 -0.2559 2.00000
224 -0.2366 2.00000
225 -0.1790 2.00000
226 -0.1660 2.00000
227 -0.1262 2.00000
228 -0.1088 2.00000
229 -0.0885 2.00000
230 -0.0792 2.00000
231 -0.0183 2.00000
232 -0.0161 2.00000
233 0.0193 2.00000
234 0.0345 2.00000
235 0.1225 2.00000
236 0.1330 2.00000
237 0.1687 2.00000
238 0.1813 2.00000
239 0.2030 2.00000
240 0.2196 2.00000
241 0.2396 2.00000
242 0.2777 2.00000
243 0.3032 2.00000
244 0.3141 2.00000
245 0.3509 2.00000
246 0.3976 2.00001
247 0.4357 2.00002
248 0.4979 2.00014
249 0.5683 2.00091
250 0.6375 2.00437
251 0.6910 2.01206
252 0.8013 2.05232
253 0.8779 2.06901
254 0.9111 2.04681
255 0.9678 1.91995
256 1.0068 1.74608
257 6.1505 -0.00000
258 7.2270 0.00000
259 7.4468 0.00000
260 7.6715 0.00000
261 7.8888 0.00000
262 7.9961 0.00000
263 8.1027 0.00000
264 8.1181 0.00000
265 8.3315 0.00000
266 8.4218 0.00000
267 8.4883 0.00000
268 8.5274 0.00000
269 8.6087 0.00000
270 8.6429 0.00000
271 8.7579 0.00000
272 8.8031 0.00000
273 8.9117 0.00000
274 8.9744 0.00000
275 8.9947 0.00000
276 9.0635 0.00000
277 9.0997 0.00000
278 9.1344 0.00000
279 9.1791 0.00000
280 9.1936 0.00000
281 9.2636 0.00000
282 9.2970 0.00000
283 9.3165 0.00000
284 9.4419 0.00000
285 9.4679 0.00000
286 9.5290 0.00000
287 9.5537 0.00000
288 9.5826 0.00000
289 9.6656 0.00000
290 9.6829 0.00000
291 9.7242 0.00000
292 9.7494 0.00000
293 9.7916 0.00000
294 9.8298 0.00000
295 9.8614 0.00000
296 9.9329 0.00000
297 9.9464 0.00000
298 9.9720 0.00000
299 10.0011 0.00000
300 10.0634 0.00000
301 10.0783 0.00000
302 10.0948 0.00000
303 10.1735 0.00000
304 10.1824 0.00000
305 10.2032 0.00000
306 10.2739 0.00000
307 10.3140 0.00000
308 10.3609 0.00000
309 10.3865 0.00000
310 10.4251 0.00000
311 10.4851 0.00000
312 10.5431 0.00000
313 10.5860 0.00000
314 10.6440 0.00000
315 10.6910 0.00000
k-point 2 : 0.5000 -0.0000 0.0000
band No. band energies occupation
1 -18.8201 2.00000
2 -18.6892 2.00000
3 -18.6643 2.00000
4 -18.5721 2.00000
5 -18.4611 2.00000
6 -18.3980 2.00000
7 -18.3665 2.00000
8 -18.3255 2.00000
9 -18.2498 2.00000
10 -18.1710 2.00000
11 -18.0902 2.00000
12 -18.0529 2.00000
13 -17.9949 2.00000
14 -17.9401 2.00000
15 -17.9021 2.00000
16 -17.7528 2.00000
17 -17.7234 2.00000
18 -17.7068 2.00000
19 -17.5801 2.00000
20 -17.5212 2.00000
21 -17.5116 2.00000
22 -17.4470 2.00000
23 -17.4233 2.00000
24 -17.3427 2.00000
25 -17.3009 2.00000
26 -17.2594 2.00000
27 -17.2255 2.00000
28 -17.1948 2.00000
29 -17.1565 2.00000
30 -17.0965 2.00000
31 -17.0394 2.00000
32 -17.0128 2.00000
33 -16.9571 2.00000
34 -16.9049 2.00000
35 -16.8831 2.00000
36 -16.8637 2.00000
37 -16.8316 2.00000
38 -16.8194 2.00000
39 -16.7809 2.00000
40 -16.7739 2.00000
41 -16.7561 2.00000
42 -16.7339 2.00000
43 -16.7142 2.00000
44 -16.6903 2.00000
45 -16.6423 2.00000
46 -16.5915 2.00000
47 -16.5597 2.00000
48 -16.5260 2.00000
49 -16.4869 2.00000
50 -16.4716 2.00000
51 -16.4127 2.00000
52 -16.3347 2.00000
53 -16.2830 2.00000
54 -16.2651 2.00000
55 -16.2365 2.00000
56 -16.1806 2.00000
57 -16.1497 2.00000
58 -16.0849 2.00000
59 -16.0684 2.00000
60 -15.7369 2.00000
61 -10.1600 2.00000
62 -10.1021 2.00000
63 -10.0775 2.00000
64 -9.6259 2.00000
65 -8.1863 2.00000
66 -8.0569 2.00000
67 -7.8928 2.00000
68 -7.6999 2.00000
69 -7.6374 2.00000
70 -7.4953 2.00000
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195 -0.8890 2.00000
196 -0.8722 2.00000
197 -0.8484 2.00000
198 -0.8340 2.00000
199 -0.8183 2.00000
200 -0.8145 2.00000
201 -0.7983 2.00000
202 -0.7708 2.00000
203 -0.7475 2.00000
204 -0.7276 2.00000
205 -0.6951 2.00000
206 -0.6823 2.00000
207 -0.6357 2.00000
208 -0.6256 2.00000
209 -0.6099 2.00000
210 -0.5848 2.00000
211 -0.5575 2.00000
212 -0.5410 2.00000
213 -0.5041 2.00000
214 -0.4419 2.00000
215 -0.4362 2.00000
216 -0.4073 2.00000
217 -0.3854 2.00000
218 -0.3659 2.00000
219 -0.3550 2.00000
220 -0.3254 2.00000
221 -0.3059 2.00000
222 -0.2818 2.00000
223 -0.2398 2.00000
224 -0.2370 2.00000
225 -0.1951 2.00000
226 -0.1886 2.00000
227 -0.1701 2.00000
228 -0.1277 2.00000
229 -0.0987 2.00000
230 -0.0681 2.00000
231 -0.0563 2.00000
232 -0.0020 2.00000
233 0.0169 2.00000
234 0.0433 2.00000
235 0.0931 2.00000
236 0.1029 2.00000
237 0.1423 2.00000
238 0.1657 2.00000
239 0.1984 2.00000
240 0.2131 2.00000
241 0.2442 2.00000
242 0.2556 2.00000
243 0.2660 2.00000
244 0.3120 2.00000
245 0.3373 2.00000
246 0.3682 2.00000
247 0.3814 2.00000
248 0.5169 2.00024
249 0.5516 2.00060
250 0.5918 2.00160
251 0.6446 2.00505
252 0.7159 2.01816
253 0.7785 2.04181
254 0.8604 2.07087
255 0.9102 2.04782
256 0.9426 1.99303
257 7.1242 0.00000
258 7.2134 0.00000
259 7.3686 0.00000
260 7.4346 0.00000
261 7.7380 0.00000
262 7.8275 0.00000
263 7.9537 0.00000
264 8.0597 0.00000
265 8.1619 0.00000
266 8.2139 0.00000
267 8.2973 0.00000
268 8.3788 0.00000
269 8.5284 0.00000
270 8.6505 0.00000
271 8.7044 0.00000
272 8.7193 0.00000
273 8.8724 0.00000
274 8.8809 0.00000
275 8.8988 0.00000
276 9.0036 0.00000
277 9.0926 0.00000
278 9.1157 0.00000
279 9.1660 0.00000
280 9.3140 0.00000
281 9.3330 0.00000
282 9.3479 0.00000
283 9.3961 0.00000
284 9.4668 0.00000
285 9.4899 0.00000
286 9.5381 0.00000
287 9.5492 0.00000
288 9.6352 0.00000
289 9.6521 0.00000
290 9.6937 0.00000
291 9.7459 0.00000
292 9.7958 0.00000
293 9.8256 0.00000
294 9.8705 0.00000
295 9.8755 0.00000
296 9.9376 0.00000
297 9.9637 0.00000
298 10.0069 0.00000
299 10.0347 0.00000
300 10.0782 0.00000
301 10.1116 0.00000
302 10.1713 0.00000
303 10.2057 0.00000
304 10.2333 0.00000
305 10.2949 0.00000
306 10.2965 0.00000
307 10.3225 0.00000
308 10.3927 0.00000
309 10.4481 0.00000
310 10.4688 0.00000
311 10.4892 0.00000
312 10.5149 0.00000
313 10.5747 0.00000
314 10.6250 0.00000
315 10.7210 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
18.788 26.216 -0.003 -0.004 0.007 -0.005 -0.008 0.012
26.216 36.584 -0.004 -0.006 0.009 -0.007 -0.011 0.017
-0.003 -0.004 4.220 -0.002 0.000 7.867 -0.003 0.001
-0.004 -0.006 -0.002 4.224 -0.001 -0.003 7.874 -0.002
0.007 0.009 0.000 -0.001 4.225 0.001 -0.002 7.875
-0.005 -0.007 7.867 -0.003 0.001 14.677 -0.005 0.001
-0.008 -0.011 -0.003 7.874 -0.002 -0.005 14.688 -0.004
0.012 0.017 0.001 -0.002 7.875 0.001 -0.004 14.692
total augmentation occupancy for first ion, spin component: 1
14.061 -7.508 -0.948 0.433 0.845 0.374 -0.174 -0.330
-7.508 4.142 0.561 -0.255 -0.489 -0.219 0.099 0.195
-0.948 0.561 5.674 -0.633 0.092 -1.848 0.238 -0.034
0.433 -0.255 -0.633 6.073 -0.572 0.238 -2.008 0.208
0.845 -0.489 0.092 -0.572 7.381 -0.034 0.208 -2.497
0.374 -0.219 -1.848 0.238 -0.034 0.621 -0.090 0.013
-0.174 0.099 0.238 -2.008 0.208 -0.090 0.684 -0.078
-0.330 0.195 -0.034 0.208 -2.497 0.013 -0.078 0.869
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 5.8735373 8.2546671 -29.7381058 -1.0598103 4.3576325 -11.0207825
in kB 7.1402968 10.0349704 -36.1517922 -1.2883820 5.2974532 -13.3976602
external PRESSURE = -6.3255083 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.18 kB
total pressure = -0.14 kB
Total+kin. 13.542 15.619 -29.590 -1.794 5.188 -13.491
energy-cutoff : 400.00
volume of cell : 1317.94
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72468 0.52139 1.00614 -3.662902 2.508738 0.111808
2.45880 0.60778 6.11665 2.943165 -0.555688 -2.714998
3.79340 3.18566 2.52880 1.513878 -1.270826 -0.483134
1.54528 2.92847 4.31038 1.693009 -0.083236 0.956484
4.92668 0.63976 7.93635 -2.675976 -1.873006 -1.359025
2.46048 0.85002 13.10247 -0.664953 -1.995573 -1.708116
4.12263 2.96762 9.45675 -0.697806 2.011462 -2.098672
1.58278 3.06780 11.04447 2.253790 -0.983235 -0.012376
4.48461 5.45718 0.50157 0.506630 -2.717692 2.480946
2.07292 5.54092 5.80380 0.286668 1.087924 0.743621
3.87757 7.70806 2.25048 0.515587 1.062743 -1.592676
1.47933 7.86492 3.99158 0.669374 -4.817619 0.591383
4.50535 5.48465 7.62233 0.009572 -1.563454 -1.243974
2.16754 5.58481 12.76122 -1.301447 0.583936 -1.294235
3.71034 7.98902 9.24017 2.054495 -1.155451 0.822808
1.30474 7.92704 10.92062 -0.627691 -1.455993 1.320952
9.56356 0.88012 0.83982 0.518266 -0.727524 -0.391594
7.26643 0.83709 6.00507 -0.057256 -1.343256 2.822051
8.80784 3.17091 2.59803 -0.156294 -1.955846 1.097313
6.47311 3.09939 4.27394 -0.598849 0.363432 0.858444
9.83713 0.98386 7.52785 -0.620572 -0.083608 -1.054743
7.53103 1.24242 12.86258 -4.018782 -1.394568 1.444702
9.04261 3.34171 9.20307 0.810296 -0.440595 -0.852498
6.78843 3.37723 11.07771 -0.472827 -0.255859 -0.472059
9.47924 5.43521 0.72970 -2.020739 1.064426 -2.024577
6.98615 5.64418 5.69555 -0.987197 -0.081786 -1.372963
8.79106 8.08725 2.16795 1.218072 -0.780653 0.385388
6.29403 7.97194 3.86513 0.032120 -0.056685 -0.211065
9.40010 5.74810 7.38135 0.401259 3.002652 2.113004
7.37099 5.91910 12.46140 0.825910 -0.755491 -0.297747
8.77406 8.40408 8.96686 1.034602 -0.373959 1.464080
6.39425 8.34654 10.79743 0.129462 2.407572 -3.241285
4.16240 4.70634 2.04069 -0.129948 0.161260 -1.924728
2.44467 2.13614 5.57894 -1.085967 1.195205 -1.382355
4.24202 2.09833 1.35768 0.603691 -0.615736 -0.294271
1.65298 4.55400 4.60012 -0.383614 -0.553741 0.086811
2.22647 2.77705 2.82215 -0.280059 0.252178 0.481530
1.20342 0.13806 0.76349 -0.627809 0.412935 -0.482264
3.73282 5.54758 13.09411 0.781703 -0.472055 -0.511243
4.34713 4.52626 8.89767 0.109945 -0.079593 0.808802
2.24874 2.22667 12.32771 -0.867374 1.524177 -0.928654
4.72448 2.21670 8.11650 -0.809341 0.048245 0.825567
1.71744 4.58294 11.54331 0.341255 0.669650 0.432754
2.48838 2.83284 9.64832 0.011207 -0.211421 1.027961
1.40663 0.48484 7.23122 -1.418887 -0.569077 1.663687
3.47191 5.02078 6.42693 -0.484860 0.255306 0.365228
3.93412 9.25283 1.72757 0.135762 -0.598312 2.219922
2.27107 7.07149 5.24800 -0.766397 -0.214648 0.049614
4.35732 6.97456 0.87428 -0.312010 1.185521 -0.168382
1.58664 9.38660 4.18461 0.342187 3.921906 1.847161
2.41644 7.41388 2.74833 -1.508537 -0.533825 -0.823488
4.88309 7.31221 3.42665 0.499592 0.529077 0.574048
1.02433 4.75998 0.45762 1.116828 -0.843746 0.610847
3.49637 10.24115 13.01332 1.341009 0.024760 -0.233706
3.68350 9.50900 8.69018 1.085704 0.475585 0.050157
1.69509 7.04577 12.24246 0.163572 -0.040039 0.039625
4.32947 6.99540 8.07760 -0.467446 1.471535 0.477731
1.53787 9.42091 11.32656 1.186694 2.842814 1.744308
2.25861 7.39839 9.71257 0.770063 0.620396 -0.686756
4.87113 7.89388 10.51819 -1.751335 0.227318 -1.051698
0.96748 5.61815 7.02774 -0.201588 -0.624240 -0.043034
3.40413 9.63830 6.20675 0.404307 1.866202 -0.256267
8.97176 4.61606 2.02621 -0.275581 3.212388 -0.417542
7.04461 2.43742 5.74225 0.003753 -0.841488 -0.952512
9.37711 2.43293 1.29664 0.264249 -2.410748 -1.717589
6.77491 4.69966 4.34123 0.293383 0.849700 0.868473
7.33197 2.58971 3.01454 0.566376 -0.145646 -1.269073
6.21674 0.43377 0.60093 3.450091 -0.119442 -2.605276
8.98585 5.67828 12.88446 -1.454880 0.658260 1.876153
9.31205 4.89849 8.79172 -0.257504 0.059630 -0.722173
7.38254 2.75592 12.49270 -0.489240 2.597246 -1.272464
9.44537 2.50572 7.82934 -0.465587 1.075596 0.614782
7.04758 4.98805 11.08788 0.086662 0.442004 1.698409
7.59358 2.84867 9.72030 -0.437807 0.381071 0.305969
10.05221 3.01252 10.43642 -0.630781 -0.233674 0.346308
5.98765 10.08341 7.04573 1.701536 -0.021366 -2.481482
8.48529 5.20860 6.19614 -0.800104 0.100821 -0.712524
8.63841 9.53962 1.51183 0.591013 0.993323 0.240522
6.70827 7.21121 5.22485 1.180763 -1.237244 0.766526
9.33268 7.04108 1.05237 -0.087929 -0.701625 -0.345216
6.16573 9.55812 4.28387 0.456496 0.560056 0.377304
7.30700 7.81701 2.60081 -3.147042 -0.832589 0.937630
6.03944 5.08163 0.10116 0.037789 0.123336 -1.187292
9.01011 0.99039 13.17778 4.001484 -0.336580 1.879513
9.26424 9.81316 8.33967 -0.099189 -0.869062 1.674252
7.03255 7.38900 11.85000 0.944124 -0.506767 1.964285
8.76119 7.29113 7.81350 1.787113 -2.613033 -1.222389
6.52508 10.00595 11.10132 -0.454232 -1.492801 0.797672
7.24223 8.38564 9.34783 -2.193805 -0.205021 1.940543
9.65698 8.18101 10.42651 -0.915815 -0.458471 -2.441441
5.87516 5.21815 6.76281 0.495416 0.349131 1.246370
8.39617 10.00226 5.83023 -1.750356 1.054668 -0.610933
4.73387 2.69094 4.07088 -0.047097 3.361185 -0.018220
5.03317 2.76528 10.96524 1.536362 -0.960521 0.869106
9.77243 2.78659 4.09983 0.711586 -2.738257 -1.367958
9.66212 7.69549 3.76787 2.221117 1.665747 -2.811112
4.73290 1.66839 3.94560 -0.463142 -2.828052 0.391050
4.26746 3.10755 4.99455 0.108487 -0.645159 -0.398951
5.18604 1.71826 11.31594 -0.254262 0.077119 -0.663414
4.42278 3.12062 11.77044 -0.382503 0.834044 0.776964
9.71023 1.59985 4.14324 -0.010349 2.240048 0.262886
9.25824 3.28147 4.86571 -0.856372 0.399162 1.802181
9.43229 6.71762 4.02185 -0.155488 -2.304851 0.196915
9.36952 8.28440 4.55612 -1.459488 1.763290 2.077812
-----------------------------------------------------------------------------------
total drift: 0.000457 -0.005653 0.000220
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -780.5392929692 eV
energy without entropy= -780.6046017821 energy(sigma->0) = -780.56106257
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 0 0
RANDOM_SEED = 737774777 1284 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 2 -------------------------------------------
--------------------------------------------
Iteration 2( 1) number of electron 511.9999890 magnetization
--------------------------------------------
Iteration 2( 2) number of electron 511.9999888 magnetization
--------------------------------------------
Iteration 2( 3) number of electron 511.9999888 magnetization
--------------------------------------------
Iteration 2( 4) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 2( 5) number of electron 511.9999888 magnetization
--------------------------------------------
Iteration 2( 6) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 2( 7) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 2( 8) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 2( 9) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 2( 10) number of electron 511.9999887 magnetization
--------------------------------------------
Iteration 2( 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 5.5058782 -2.7879928 -33.3724035 0.6407153 5.9388787 -7.5176021
in kB 6.6942292 -3.3897341 -40.5752745 0.7790029 7.2206856 -9.1401499
external PRESSURE = -12.4235931 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.37 kB
total pressure = -5.06 kB
Total+kin. 13.806 4.677 -33.651 2.168 7.662 -10.053
energy-cutoff : 400.00
volume of cell : 1317.76
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72501 0.53676 0.98831 -3.061477 1.789654 1.308719
2.46085 0.60469 6.10525 2.255737 -0.323831 -2.068182
3.80092 3.18652 2.52832 1.520166 -0.867840 -0.191561
1.54523 2.93097 4.30126 1.770125 0.187093 0.906012
4.90870 0.63942 7.93193 -1.858751 -1.371682 -1.551140
2.45876 0.83124 13.10776 -0.896649 -1.333431 -1.904168
4.12312 2.95964 9.44251 -1.194280 2.483416 -1.124670
1.58535 3.07462 11.04119 1.518871 -1.682677 0.360288
4.46952 5.44916 0.50476 1.589477 -2.086631 2.873175
2.07860 5.53052 5.80171 -0.324878 1.484431 0.798921
3.86977 7.70348 2.23798 1.483680 1.140382 -1.101274
1.46604 7.85737 3.98344 1.070470 -4.224587 0.904537
4.51156 5.48433 7.62128 -0.205805 -2.180443 -1.387159
2.16268 5.57791 12.76268 -0.658933 0.838472 -1.287147
3.72441 7.98574 9.22801 1.698318 -0.900096 0.922006
1.30497 7.92702 10.91729 -0.585319 -1.459261 1.305069
9.57282 0.88253 0.83969 0.222685 -0.914195 0.136760
7.27221 0.83194 6.00600 -0.393707 -1.064415 2.683412
8.81284 3.17165 2.58419 -0.184373 -2.901667 1.758549
6.49150 3.09747 4.25938 -0.645523 0.612883 0.910329
9.82740 0.98985 7.51283 -0.221046 -0.356352 0.182909
7.54099 1.24888 12.85321 -3.154556 -1.533697 1.815036
9.03864 3.33405 9.19890 1.211093 0.570646 -0.887324
6.79797 3.37620 11.08185 -0.007594 -0.210309 -0.881398
9.48815 5.44008 0.72502 -2.554804 0.949323 -1.463627
6.98000 5.65773 5.69499 -0.754062 -0.531941 -1.424914
8.79496 8.07986 2.18140 0.199676 -0.114224 -0.180945
6.29025 7.97120 3.86621 0.568189 0.563686 -0.755459
9.38643 5.75147 7.38252 0.683752 2.523515 1.997067
7.35068 5.91757 12.46190 1.105300 -0.888265 -0.560460
8.78007 8.38690 8.97615 0.892748 -0.014742 0.589411
6.38609 8.35217 10.77849 1.538612 1.889279 -2.002463
4.15730 4.71736 2.03218 -0.190310 -0.148852 -1.706951
2.42586 2.13394 5.57722 -0.913304 1.338258 -1.453382
4.24908 2.11353 1.36124 0.749264 -0.907718 -0.565702
1.64435 4.56777 4.59206 -0.363853 -0.978337 -0.098109
2.23473 2.78773 2.80822 -0.538825 0.196861 0.735596
1.19566 0.15778 0.75331 -0.255303 0.110619 -0.166774
3.74809 5.56477 13.09261 -0.408547 -0.774610 -1.254135
4.35776 4.53088 8.90787 -0.044725 -0.028341 0.586232
2.25147 2.21422 12.33985 -0.981011 1.907047 -1.367299
4.71415 2.22719 8.12092 -0.589608 -0.597997 0.215948
1.71339 4.58435 11.54643 0.394930 0.699670 0.415468
2.46045 2.81206 9.65208 1.089580 -0.067572 0.638673
1.40677 0.50370 7.24006 -1.096763 -0.579433 1.267068
3.46634 5.02691 6.42178 0.095735 0.092369 0.746840
3.93249 9.25134 1.74552 0.381416 0.395148 1.032560
2.26691 7.07198 5.25544 -0.880266 -0.069105 -0.219266
4.35779 6.97792 0.87241 -0.268450 0.809798 -0.466299
1.58803 9.39940 4.18727 0.160132 2.594388 1.374812
2.42121 7.41159 2.73747 -2.178399 -0.555045 -0.286126
4.91480 7.31499 3.41020 -0.846388 0.293291 0.083671
1.03919 4.74670 0.46634 0.768410 -0.735240 0.720507
3.48715 10.24920 13.02119 1.699053 -0.157077 -0.255046
3.68351 9.52630 8.68551 1.006361 -0.255444 0.463711
1.69183 7.04636 12.24628 0.129687 -0.126339 -0.021627
4.32764 6.98739 8.06152 -0.481209 2.085532 0.764898
1.53960 9.42135 11.33968 1.023909 2.233805 1.384607
2.26489 7.39137 9.70884 0.967005 0.833111 -0.615810
4.89141 7.89808 10.52048 -2.912008 -0.033989 -1.569135
0.96228 5.61027 7.02701 -0.234744 -0.631527 -0.106439
3.39982 9.65174 6.20861 0.438899 1.671721 -0.364109
8.96819 4.59989 2.04145 0.180643 4.820706 -1.486033
7.03896 2.42764 5.73162 0.109283 -0.737288 -0.901455
9.38519 2.42627 1.29210 0.293220 -2.091888 -1.633568
6.78327 4.71427 4.34126 0.201940 0.327821 0.686942
7.34113 2.57964 2.99235 0.230478 -0.050181 -0.991733
6.23734 0.44857 0.59613 2.525481 -0.115749 -2.336714
8.96078 5.66167 12.89702 -0.964252 0.752397 1.946293
9.30996 4.91714 8.80895 -0.325062 -0.351021 -0.883598
7.39740 2.76604 12.49230 -0.437686 2.368832 -1.217044
9.43099 2.50760 7.83992 -0.322559 0.761490 0.086730
7.05574 4.97638 11.06663 0.075797 1.013248 2.082534
7.61154 2.86018 9.71747 -1.348408 0.040044 0.634407
10.03615 3.02097 10.43005 0.256600 -0.165968 0.878930
5.98676 10.09610 7.04543 1.298686 -0.042435 -2.371449
8.47598 5.18991 6.19370 -0.727785 0.332186 -0.488387
8.63705 9.53860 1.51166 0.776150 0.808530 0.411560
6.71599 7.21122 5.20573 1.246095 -1.240776 1.349626
9.32703 7.06444 1.04428 0.220576 -1.609533 -0.673820
6.17452 9.56873 4.27787 0.439296 0.202765 0.358206
7.29460 7.81038 2.59046 -2.644793 -0.697453 0.939485
6.05228 5.08529 0.11002 -0.685237 0.085703 -0.949177
9.03085 0.99426 13.19676 2.826973 -0.323103 1.077755
9.25856 9.80850 8.34645 -0.072592 -0.616954 0.904338
7.03925 7.38825 11.85628 0.497811 0.146292 1.180611
8.75256 7.27930 7.80289 1.594643 -2.094809 -0.927087
6.52858 9.99421 11.11141 -0.450581 -1.193291 0.683623
7.24778 8.39919 9.35095 -2.210285 -0.330009 1.722747
9.65580 8.17056 10.40303 -0.373780 -0.501274 -1.882148
5.87378 5.21170 6.76014 0.503847 0.448857 1.223290
8.40072 10.01519 5.81959 -1.821043 0.816737 -0.754058
4.73624 2.72505 4.08526 0.629623 -2.316950 -2.403278
5.06606 2.79607 10.95545 1.282349 -2.135081 -0.075378
9.77903 2.77909 4.09257 -1.129660 0.345817 1.521840
9.65976 7.66115 3.73445 0.314640 2.501246 2.395455
4.72346 1.54217 3.91161 -0.119661 1.995801 0.761737
4.29124 2.98173 5.00152 -0.786173 0.254776 1.342140
5.17487 1.72491 11.30327 -0.127090 0.447517 -0.779930
4.46805 3.11585 11.74665 -1.094257 1.292621 1.658685
9.72627 1.66390 4.17797 -0.098450 0.632715 0.205354
9.23180 3.31409 4.99490 1.023116 -1.189551 -1.401588
9.34333 6.65665 4.04865 0.555593 -0.129435 -0.406129
9.30683 8.33894 4.68118 0.282833 -1.162986 -2.093777
-----------------------------------------------------------------------------------
total drift: -0.025875 -0.012147 -0.009368
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -780.9642694448 eV
energy without entropy= -781.0298956038 energy(sigma->0) = -780.98614483
d Force = 0.6140293E+00[-0.131E+01, 0.254E+01] d Energy = 0.4249765E+00 0.189E+00
d Force = 0.1866502E+02[ 0.119E+02, 0.254E+02] d Ewald = 0.1923267E+02-0.568E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 1926 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 3 -------------------------------------------
--------------------------------------------
Iteration 3( 1) number of electron 512.0000048 magnetization
--------------------------------------------
Iteration 3( 2) number of electron 512.0000049 magnetization
--------------------------------------------
Iteration 3( 3) number of electron 512.0000048 magnetization
--------------------------------------------
Iteration 3( 4) number of electron 512.0000047 magnetization
--------------------------------------------
Iteration 3( 5) number of electron 512.0000047 magnetization
--------------------------------------------
Iteration 3( 6) number of electron 512.0000047 magnetization
--------------------------------------------
Iteration 3( 7) number of electron 512.0000047 magnetization
--------------------------------------------
Iteration 3( 8) number of electron 512.0000047 magnetization
--------------------------------------------
Iteration 3( 9) number of electron 512.0000047 magnetization
--------------------------------------------
Iteration 3( 10) number of electron 512.0000047 magnetization
--------------------------------------------
Iteration 3( 11) number of electron 512.0000047 magnetization
--------------------------------------------
Iteration 3( 12) number of electron 512.0000047 magnetization
--------------------------------------------
Iteration 3( 13) number of electron 512.0000047 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 5.2971554 -6.8313614 -32.6516862 3.1415742 9.1755388 -2.2271243
in kB 6.4411526 -8.3066924 -39.7032889 3.8200424 11.1571289 -2.7081039
external PRESSURE = -13.8562763 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.03 kB
total pressure = -6.83 kB
Total+kin. 12.849 -1.195 -32.146 4.818 10.895 -3.481
energy-cutoff : 400.00
volume of cell : 1317.62
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72280 0.54700 0.97936 -2.329751 1.343151 2.063070
2.46487 0.60016 6.09276 1.668605 0.183774 -1.280243
3.80852 3.18720 2.52754 1.205657 -0.218746 -0.111876
1.55040 2.93440 4.29210 1.618136 0.300701 0.893420
4.89122 0.64077 7.92605 -1.083344 -0.856234 -1.435121
2.44913 0.81081 13.10970 -0.309122 -0.349551 -1.777844
4.12212 2.95821 9.42939 -1.501627 2.994785 0.086944
1.58829 3.08161 11.04618 0.884006 -2.198157 0.460695
4.45729 5.43320 0.51024 2.492078 -1.262829 2.664255
2.08912 5.52061 5.80136 -1.336762 1.954549 0.844166
3.86497 7.69944 2.21890 1.798392 1.133855 -0.320681
1.46008 7.84501 3.98339 1.100573 -3.333032 1.178816
4.51428 5.48113 7.61685 -0.493994 -2.212749 -1.108538
2.15847 5.57152 12.76515 -0.462073 1.163313 -1.433191
3.73491 7.98137 9.21971 1.522364 -0.565251 0.830477
1.29842 7.93258 10.92141 0.175560 -1.625111 1.033216
9.58068 0.89127 0.84276 -0.148709 -1.380574 0.742122
7.27903 0.81825 6.00588 -0.743307 -0.223093 2.882696
8.81826 3.17040 2.57143 -0.152647 -2.812404 2.261003
6.50166 3.09946 4.25125 -0.500552 0.702236 0.767275
9.81903 0.99321 7.49642 0.241431 -0.327979 1.514872
7.54419 1.24897 12.84648 -2.011251 -1.036484 2.041796
9.03635 3.32841 9.20058 1.694556 1.340038 -0.923520
6.80995 3.37614 11.08761 0.333689 -0.190573 -1.344203
9.48808 5.44951 0.72359 -2.379094 0.666431 -1.410058
6.97533 5.66473 5.69456 -0.652013 -0.825905 -1.262862
8.80212 8.07006 2.19133 -0.731592 0.350666 -0.447740
6.29109 7.97836 3.86970 1.050301 1.002512 -1.282700
9.37503 5.74641 7.38661 0.972860 2.130031 1.734151
7.32825 5.91809 12.46323 1.546474 -1.014544 -0.872651
8.78242 8.36647 8.98947 0.696351 0.310611 -0.712955
6.37688 8.35680 10.75969 2.710846 1.434994 -0.906559
4.15080 4.73360 2.00817 -0.325515 -0.934346 -0.909912
2.41048 2.13909 5.56940 -0.671884 1.124026 -1.305290
4.25271 2.13412 1.35734 0.925772 -1.241998 -0.797914
1.63448 4.57736 4.58799 -0.255869 -1.236647 -0.284689
2.24357 2.79764 2.78748 -0.724953 0.216478 0.958143
1.18608 0.17320 0.73990 0.057351 -0.110241 0.253864
3.75072 5.58244 13.09160 -0.888791 -1.000579 -1.727904
4.36861 4.53230 8.91715 -0.170684 0.295389 0.245302
2.24497 2.21157 12.35130 -0.863935 1.763813 -1.347801
4.70172 2.23984 8.12690 -0.299404 -1.319750 -0.477359
1.70215 4.58377 11.55280 0.467688 0.986719 0.478468
2.44147 2.80856 9.66383 1.816800 -0.054365 0.249130
1.40851 0.51913 7.24943 -0.773464 -0.557625 0.837849
3.45934 5.02922 6.41772 0.782211 -0.119618 1.107718
3.92256 9.25658 1.76539 0.585206 1.009106 0.247776
2.25692 7.07295 5.25917 -0.778264 -0.111384 -0.237419
4.36599 6.97458 0.87122 -0.267818 0.579660 -0.755409
1.58681 9.41672 4.19509 -0.002602 1.095282 0.768047
2.41610 7.41020 2.73049 -2.063290 -0.530307 -0.215999
4.94429 7.32828 3.39159 -2.088944 0.061402 -0.326766
1.05772 4.73475 0.47205 -0.019924 -0.558744 1.033287
3.48801 10.25049 13.04304 1.089481 -0.221268 -0.701443
3.68469 9.54193 8.68391 0.954591 -0.817420 0.845789
1.69383 7.05594 12.25529 0.077766 -0.287152 -0.118444
4.32896 6.99408 8.04008 -0.439867 2.034263 0.868005
1.54583 9.42687 11.36539 0.738514 1.349463 0.689237
2.27693 7.38347 9.70123 0.631670 1.125427 -0.091983
4.90672 7.90124 10.52242 -3.980790 -0.317833 -1.944336
0.95582 5.60129 7.03200 -0.064077 -0.677771 -0.329717
3.40202 9.66902 6.22038 0.137954 1.446824 -0.807462
8.96929 4.60131 2.04543 0.340119 5.068850 -1.673225
7.02959 2.41766 5.71952 0.207499 -0.790608 -0.823681
9.38677 2.42420 1.28899 0.413829 -1.850533 -1.724657
6.78775 4.72752 4.34280 0.067719 -0.108520 0.482186
7.35332 2.57727 2.97202 -0.321573 0.062582 -0.578463
6.25115 0.46975 0.58935 1.730964 -0.114466 -1.989936
8.93202 5.65356 12.92600 -0.607914 0.794725 1.732970
9.31154 4.93270 8.82767 -0.406892 -0.729463 -0.950842
7.41161 2.78417 12.48650 -0.189220 1.397560 -0.716334
9.41404 2.51102 7.84846 -0.141708 0.350666 -0.354053
7.06115 4.96322 11.04764 0.092483 1.786696 2.472294
7.62616 2.87399 9.72010 -2.069648 -0.325904 0.823961
10.02762 3.02625 10.43110 0.780304 -0.146316 1.180903
5.98082 10.10311 7.03908 1.053678 -0.050434 -2.241950
8.46623 5.17122 6.19163 -0.648772 0.506201 -0.243760
8.63714 9.53696 1.52250 1.007733 0.949461 0.249512
6.72693 7.20917 5.18613 1.269812 -1.245111 1.884649
9.31684 7.07469 1.03831 0.470937 -1.936773 -0.918987
6.17983 9.58719 4.28114 0.301205 -0.487437 -0.041828
7.28303 7.80321 2.58175 -2.097314 -0.495905 0.923583
6.06841 5.09032 0.11989 -1.496751 -0.016069 -0.653736
9.05527 0.99168 13.21328 1.366933 -0.224480 0.279338
9.25511 9.80227 8.35352 -0.118077 -0.532429 0.326324
7.04630 7.39036 11.86087 0.159563 0.587559 0.576048
8.74971 7.26260 7.78879 1.308092 -1.344310 -0.350084
6.52925 9.97715 11.12575 -0.445595 -0.832399 0.567504
7.24547 8.40897 9.35274 -1.964528 -0.438449 1.436901
9.66623 8.16378 10.37738 -0.249755 -0.568755 -1.261745
5.86826 5.20589 6.76596 0.853582 0.555078 0.879848
8.39998 10.03379 5.81692 -1.874803 0.421863 -1.105874
4.73210 2.75192 4.08206 0.705120 -3.267210 -1.547844
5.10322 2.82291 10.94722 -1.416310 -1.552597 1.577590
9.78744 2.78163 4.08624 -1.312206 3.129709 1.969946
9.65577 7.63876 3.71651 -0.143803 2.158635 3.622944
4.72447 1.50413 3.92321 -0.025703 2.831236 0.505500
4.29192 2.89557 5.04516 -0.547656 0.410458 0.611994
5.13817 1.74097 11.25685 0.092625 0.356667 -0.508400
4.47062 3.16342 11.81494 0.487595 0.347595 -0.582998
9.71008 1.75816 4.24633 -0.158717 -2.258187 0.276868
9.25137 3.30293 5.06527 1.265503 -1.093679 -2.281455
9.28894 6.62056 4.05368 0.979485 0.735231 -0.664584
9.24762 8.35635 4.70720 0.774576 -1.630573 -2.722574
-----------------------------------------------------------------------------------
total drift: -0.046615 -0.020600 0.014857
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -780.6847321456 eV
energy without entropy= -780.7176184425 energy(sigma->0) = -780.69569424
d Force =-0.2719035E+00[-0.116E+01, 0.616E+00] d Energy =-0.2795373E+00 0.763E-02
d Force = 0.5674588E+00[-0.262E+01, 0.376E+01] d Ewald = 0.1232052E+01-0.665E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 2568 0
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 4 -------------------------------------------
--------------------------------------------
Iteration 4( 1) number of electron 512.0000158 magnetization
--------------------------------------------
Iteration 4( 2) number of electron 512.0000158 magnetization
--------------------------------------------
Iteration 4( 3) number of electron 512.0000158 magnetization
--------------------------------------------
Iteration 4( 4) number of electron 512.0000158 magnetization
--------------------------------------------
Iteration 4( 5) number of electron 512.0000158 magnetization
--------------------------------------------
Iteration 4( 6) number of electron 512.0000158 magnetization
--------------------------------------------
Iteration 4( 7) number of electron 512.0000158 magnetization
--------------------------------------------
Iteration 4( 8) number of electron 512.0000158 magnetization
--------------------------------------------
Iteration 4( 9) number of electron 512.0000158 magnetization
--------------------------------------------
Iteration 4( 10) number of electron 512.0000158 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 4.9203147 -8.6253143 -28.8673209 5.1819332 14.3553642 1.5078909
in kB 5.9836400 -10.4893242 -35.1058150 6.3017967 17.4576907 1.8337601
external PRESSURE = -13.2038331 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.27 kB
total pressure = -5.94 kB
Total+kin. 12.440 -3.239 -27.017 7.456 16.772 1.813
energy-cutoff : 400.00
volume of cell : 1317.46
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71319 0.56033 0.97131 -1.430405 1.180637 2.679227
2.47063 0.59779 6.08152 1.217436 0.648539 -0.646617
3.81724 3.19236 2.52678 0.666397 0.202929 -0.552946
1.55292 2.94087 4.28300 1.527601 0.269339 0.466640
4.87552 0.63579 7.91245 0.059060 -0.205039 -0.849160
2.43462 0.78518 13.10467 0.677019 1.015793 -1.113684
4.11666 2.95586 9.41387 -1.417096 3.343800 1.059928
1.59560 3.09073 11.05338 0.322972 -2.734095 0.464920
4.44933 5.42343 0.51469 2.906522 -0.933423 2.054573
2.09499 5.50866 5.79796 -2.046723 2.524631 1.093974
3.86233 7.70003 2.19927 1.807916 0.970869 0.337746
1.45188 7.82763 3.98924 1.389888 -2.309931 1.070003
4.51875 5.47366 7.61251 -0.729797 -1.950784 -0.705797
2.15237 5.56900 12.76188 -0.276725 1.185922 -1.220941
3.74447 7.97769 9.20306 1.480456 -0.168893 1.003972
1.28831 7.93987 10.92689 1.215237 -1.949857 0.755857
9.58981 0.89508 0.84735 -0.466041 -1.452936 1.259902
7.28471 0.81528 6.00811 -1.128346 0.139395 2.846452
8.81427 3.16417 2.56295 0.254253 -1.538383 1.884139
6.51130 3.10706 4.24610 -0.557453 0.693762 0.420993
9.81847 0.99246 7.48152 0.030243 -0.459258 2.354142
7.54412 1.24984 12.84294 -0.947331 -0.583080 1.987522
9.04102 3.32858 9.19764 1.676858 1.510263 -0.655953
6.81958 3.38286 11.09097 0.557207 -0.650298 -1.674095
9.47811 5.46485 0.72107 -1.599350 -0.108231 -1.636425
6.97120 5.66730 5.68441 -0.533143 -1.053506 -0.443267
8.80711 8.06118 2.19851 -1.479599 0.569838 -0.814256
6.29479 7.97817 3.87371 1.570693 1.618752 -1.040705
9.36527 5.73619 7.38777 1.012134 1.951470 1.563609
7.31025 5.91323 12.46491 1.791258 -0.563970 -1.279565
8.78867 8.34972 9.00183 -0.024307 0.567907 -1.829123
6.37022 8.35665 10.73995 3.364125 1.328628 0.125070
4.14755 4.74462 1.98038 -0.465566 -1.540238 0.045007
2.39138 2.15428 5.55784 -0.364006 0.564249 -0.926843
4.26082 2.15713 1.34624 0.981851 -1.460449 -0.799343
1.61991 4.58114 4.59277 -0.224258 -1.342984 -0.554041
2.24550 2.80851 2.76724 -0.726718 0.258596 1.225467
1.17400 0.18378 0.72414 0.498305 -0.317421 0.628337
3.74359 5.59566 13.09388 -0.933575 -1.109123 -2.009610
4.38473 4.53041 8.92619 -0.328015 0.636933 -0.136867
2.23835 2.20928 12.35838 -0.718862 1.523197 -1.274935
4.69954 2.24707 8.12510 -0.156064 -1.855466 -0.969287
1.68822 4.58529 11.55658 0.522973 1.268116 0.452086
2.43078 2.80994 9.67097 2.204516 -0.064948 -0.044434
1.41059 0.53622 7.25945 -0.182227 -0.572378 0.305610
3.45378 5.03117 6.41392 1.263836 -0.269914 1.357610
3.92281 9.26257 1.78629 0.689390 1.443872 -0.350531
2.24967 7.07936 5.26108 -0.672255 -0.444842 -0.004325
4.37508 6.96711 0.86184 -0.378985 0.912796 -0.624314
1.58457 9.43222 4.19622 -0.130953 -0.064635 0.427350
2.40261 7.41205 2.72817 -1.437289 -0.498714 -0.402825
4.97554 7.34489 3.37670 -3.593228 -0.366257 -0.836223
1.07680 4.72276 0.47507 -1.036980 -0.321073 1.338449
3.48854 10.24190 13.06534 0.145674 -0.326304 -1.288640
3.68312 9.55763 8.68229 0.978665 -1.180918 0.982645
1.69654 7.05997 12.26721 -0.130975 0.021756 -0.549334
4.33654 7.00125 8.02537 -0.340572 1.640558 0.674951
1.54915 9.43330 11.39097 0.319384 0.153739 -0.370549
2.29322 7.38288 9.68251 -0.049690 1.342850 0.640337
4.91578 7.90647 10.51705 -4.824744 -0.589082 -2.207105
0.94624 5.58870 7.03640 0.265659 -0.670556 -0.606047
3.41440 9.68087 6.23101 -0.699230 1.185518 -1.672605
8.97129 4.62460 2.04679 0.219510 3.795481 -1.151262
7.02271 2.41045 5.69915 0.264788 -0.649893 -0.707171
9.38413 2.42106 1.28579 0.485266 -1.507445 -1.642427
6.79254 4.74630 4.34560 -0.116838 -0.824793 -0.055612
7.36089 2.56857 2.95057 -0.932670 0.230484 -0.036758
6.25896 0.49258 0.57632 0.990981 -0.164529 -1.587663
8.90528 5.64543 12.95429 -0.383276 0.821432 1.420527
9.30757 4.93986 8.83750 -0.395392 -0.837320 -1.027744
7.42801 2.80929 12.48176 0.045468 0.349418 -0.243867
9.40124 2.50584 7.85479 -0.010684 0.153527 -0.687653
7.06559 4.95035 11.03069 0.130175 2.843344 2.785880
7.63731 2.88596 9.72731 -2.224217 -0.525633 0.725150
10.02573 3.03347 10.43054 1.178459 -0.115900 1.336162
5.98181 10.10570 7.01717 0.576836 -0.005384 -1.926067
8.45712 5.15546 6.18943 -0.603481 0.599444 -0.113438
8.64038 9.54317 1.53524 1.142098 0.656125 0.377435
6.74565 7.20009 5.18059 1.140542 -0.826492 1.874187
9.30875 7.07061 1.02620 0.420718 -1.276295 -0.655723
6.18880 9.59809 4.28720 0.153276 -1.040129 -0.398648
7.26523 7.79686 2.58172 -0.924031 -0.330967 0.546419
6.07778 5.09667 0.12988 -1.962196 -0.118238 -0.538240
9.08617 0.98827 13.23271 -0.369343 -0.187640 -0.728861
9.25202 9.79730 8.36265 -0.108968 -0.444679 -0.221102
7.06110 7.40834 11.86128 0.051821 0.122897 0.519911
8.74897 7.24787 7.78164 1.118253 -0.835476 0.047342
6.52471 9.96176 11.13167 -0.318717 -0.294522 0.698942
7.24128 8.41476 9.36431 -1.175251 -0.551789 0.695694
9.67947 8.15600 10.35084 -0.126577 -0.652886 -0.562399
5.86560 5.19961 6.77529 1.310886 0.624334 0.369128
8.38992 10.04896 5.80191 -1.283805 0.243852 -0.950282
4.72354 2.77168 4.05899 0.448474 -2.432786 1.422255
5.13173 2.84391 10.93847 -2.916919 -1.067020 1.927255
9.79003 2.79348 4.07955 -1.078434 1.371470 1.894327
9.65991 7.62815 3.71417 -0.124414 2.049117 3.166434
4.70482 1.59429 3.95517 0.119571 1.592590 -0.043328
4.30209 2.81535 5.12601 0.227501 0.727163 -1.549792
5.10256 1.76349 11.19690 0.268641 0.012136 -0.095831
4.49368 3.22354 11.85444 1.044292 -0.198680 -1.546703
9.69563 1.74447 4.28261 0.048354 -0.984429 -0.114078
9.32225 3.27114 5.06166 0.716364 -0.558432 -1.872039
9.27612 6.63058 4.05830 0.970920 0.391119 -0.623681
9.25846 8.31978 4.64494 0.558790 -1.188899 -2.113545
-----------------------------------------------------------------------------------
total drift: -0.056209 -0.018654 0.029261
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -781.0192737815 eV
energy without entropy= -781.0522938304 energy(sigma->0) = -781.03028046
d Force = 0.3306183E+00[-0.519E+00, 0.118E+01] d Energy = 0.3345416E+00-0.392E-02
d Force =-0.8217806E+01[-0.120E+02,-0.442E+01] d Ewald =-0.7478585E+01-0.739E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 3210 0
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 5 -------------------------------------------
--------------------------------------------
Iteration 5( 1) number of electron 512.0000157 magnetization
--------------------------------------------
Iteration 5( 2) number of electron 512.0000158 magnetization
--------------------------------------------
Iteration 5( 3) number of electron 512.0000158 magnetization
--------------------------------------------
Iteration 5( 4) number of electron 512.0000158 magnetization
--------------------------------------------
Iteration 5( 5) number of electron 512.0000158 magnetization
--------------------------------------------
Iteration 5( 6) number of electron 512.0000158 magnetization
--------------------------------------------
Iteration 5( 7) number of electron 512.0000158 magnetization
--------------------------------------------
Iteration 5( 8) number of electron 512.0000158 magnetization
--------------------------------------------
Iteration 5( 9) number of electron 512.0000158 magnetization
--------------------------------------------
Iteration 5( 10) number of electron 512.0000158 magnetization
--------------------------------------------
Iteration 5( 11) number of electron 512.0000158 magnetization
--------------------------------------------
Iteration 5( 12) number of electron 512.0000158 magnetization
--------------------------------------------
Iteration 5( 13) number of electron 512.0000158 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 6.1595616 -7.0726254 -19.0238090 4.4758695 20.6382623 0.5331050
in kB 7.4916030 -8.6021222 -23.1378196 5.4438026 25.1014078 0.6483921
external PRESSURE = -8.0827796 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.91 kB
total pressure = -1.17 kB
Total+kin. 13.981 -2.075 -15.424 6.096 24.426 0.435
energy-cutoff : 400.00
volume of cell : 1317.30
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70337 0.57298 0.96807 -0.588371 0.960101 2.745258
2.47708 0.59988 6.07384 0.784366 0.818285 -0.258605
3.82328 3.19948 2.52501 0.305796 0.354545 -1.026518
1.55767 2.95068 4.27548 1.225163 -0.080031 0.138602
4.86030 0.62914 7.90617 1.037713 0.374009 -0.447949
2.42219 0.76574 13.09906 1.494435 2.390798 -0.430116
4.10477 2.95104 9.40314 -0.999277 3.659208 1.384901
1.60323 3.09328 11.05551 0.022480 -2.556594 0.752794
4.43956 5.41326 0.53005 2.883512 -0.535187 0.248322
2.10304 5.50239 5.79519 -2.649122 2.837626 1.201667
3.86159 7.69941 2.19097 1.714517 0.978147 0.299129
1.44774 7.80099 3.99399 1.610088 -0.736335 0.926060
4.52211 5.46557 7.60967 -0.750976 -1.517607 -0.306591
2.14348 5.56697 12.75472 -0.136007 1.199369 -0.707804
3.75682 7.97073 9.19591 1.202518 0.225435 1.139007
1.27624 7.94439 10.93311 2.711636 -2.075603 0.840090
9.59738 0.89867 0.85285 -0.518587 -1.700451 1.854583
7.28708 0.81012 6.01367 -1.597018 0.360950 2.512687
8.80665 3.15771 2.56334 0.900313 -0.583366 1.031929
6.51678 3.11441 4.24138 -0.532858 0.578478 0.173581
9.81835 0.99511 7.46886 0.055486 -1.033147 2.816795
7.54625 1.24999 12.84731 -0.004861 -0.375165 1.728137
9.04932 3.33377 9.19122 1.332265 1.225460 -0.128988
6.82746 3.38570 11.09317 0.691090 -0.519977 -1.881014
9.46780 5.47446 0.71468 -1.124158 -0.797472 -1.680118
6.97173 5.66945 5.68151 -0.388205 -1.385289 0.067258
8.81051 8.05099 2.20437 -1.884402 0.676831 -1.163101
6.30493 7.97625 3.87514 1.440540 1.961410 -0.611752
9.36316 5.73786 7.38595 0.904985 1.353431 1.663339
7.29214 5.91090 12.46355 2.029236 -0.215736 -1.455820
8.78522 8.33699 9.00847 0.045000 0.774947 -2.345353
6.36868 8.35938 10.72493 3.198210 1.045339 1.121847
4.14351 4.74915 1.95179 -0.703499 -2.150112 1.352033
2.38160 2.16407 5.54635 -0.157699 0.378690 -0.703717
4.27099 2.17558 1.33129 0.918283 -1.420335 -0.565685
1.60446 4.58105 4.59337 -0.078382 -1.042419 -0.470374
2.24768 2.81933 2.75791 -0.625124 0.265361 1.264115
1.16204 0.19411 0.70427 0.903623 -0.478736 1.079271
3.72980 5.60359 13.08412 -0.266726 -1.037939 -1.586324
4.39639 4.52786 8.92612 -0.502285 0.748901 -0.267823
2.23534 2.21163 12.35900 -0.579584 1.258912 -1.197039
4.70273 2.25293 8.11865 -0.160254 -2.198711 -1.124028
1.67536 4.59741 11.55823 0.431685 0.732036 -0.009032
2.42414 2.81249 9.67017 2.369544 -0.084673 -0.234560
1.41762 0.54558 7.26863 -0.024253 -0.548071 0.001639
3.44956 5.02841 6.41949 1.456274 -0.333664 1.292036
3.92765 9.27222 1.80149 0.690279 1.461552 -0.629001
2.23969 7.09007 5.25553 -0.339215 -1.109047 0.564116
4.38426 6.96315 0.84527 -0.621846 1.313662 -0.149753
1.58551 9.44632 4.19867 -0.279228 -1.182442 0.087158
2.38519 7.41421 2.72671 -0.691333 -0.530078 -0.778220
4.99720 7.35546 3.35885 -4.354953 -0.642805 -0.893195
1.08770 4.71273 0.47945 -1.615120 -0.155812 1.412629
3.48501 10.23578 13.07567 -0.235896 -0.355006 -1.486796
3.68279 9.56825 8.68567 1.044682 -1.396915 1.000409
1.70000 7.06017 12.28112 -0.401258 0.530518 -1.014504
4.33870 7.00939 8.01504 -0.171156 1.093814 0.351554
1.55220 9.43753 11.41499 -0.111277 -1.082574 -1.564221
2.30471 7.38466 9.66473 -0.513652 1.460091 1.181373
4.91504 7.91401 10.50665 -4.835752 -0.697511 -2.199459
0.93676 5.57881 7.04192 0.848055 -0.611685 -0.992685
3.41519 9.69236 6.23805 -1.120978 0.892294 -2.247419
8.96712 4.64699 2.05081 0.146964 2.563449 -0.716815
7.01142 2.39666 5.67975 0.297287 -0.346410 -0.689998
9.38020 2.40816 1.28033 0.323757 -0.499916 -1.009976
6.79797 4.76167 4.34142 -0.253235 -1.300876 -0.258824
7.36321 2.56123 2.93035 -1.543776 0.315922 0.457733
6.27155 0.51101 0.56110 0.054982 -0.221939 -0.983801
8.87936 5.63656 12.98134 -0.265764 0.837092 1.079938
9.30365 4.94149 8.84653 -0.326491 -0.661395 -1.302074
7.44173 2.82479 12.47737 0.193907 -0.313230 0.074258
9.39682 2.49090 7.85900 -0.084603 0.539429 -0.693806
7.06743 4.95220 11.01903 0.078046 3.092774 2.932365
7.64312 2.89077 9.74020 -1.735808 -0.568932 0.308486
10.03207 3.03685 10.43155 1.134879 -0.096639 1.175486
5.98207 10.10998 6.98405 0.006248 -0.059299 -1.387228
8.45249 5.14334 6.19549 -0.620490 0.622315 -0.161427
8.64128 9.55754 1.55497 1.257911 0.126417 0.566577
6.76455 7.19013 5.17917 0.985991 -0.356007 1.717524
9.29865 7.06270 1.01464 0.313605 -0.519700 -0.367104
6.19725 9.60123 4.28803 0.080116 -1.379433 -0.585829
7.24428 7.78903 2.58433 0.482323 -0.218042 -0.005118
6.07960 5.10175 0.13483 -2.318442 -0.207508 -0.405361
9.12344 0.98656 13.25261 -2.098355 -0.312489 -1.894963
9.25530 9.79494 8.37661 -0.176470 -0.459626 -0.725905
7.07630 7.42597 11.85920 -0.053865 -0.240648 0.478810
8.75361 7.23039 7.77263 0.797589 -0.036589 0.560066
6.51968 9.94553 11.14107 -0.159811 0.308671 0.872624
7.23784 8.42326 9.37737 -0.510660 -0.676868 -0.136496
9.70608 8.15275 10.33618 -1.148332 -0.783343 -0.685729
5.87489 5.19725 6.79272 1.472976 0.669759 -0.019417
8.37466 10.06148 5.79045 -0.474319 0.071903 -0.684437
4.71364 2.78855 4.04439 0.774272 -0.180223 2.398776
5.15088 2.85941 10.92741 -3.443022 0.537639 1.304517
9.78373 2.80304 4.08425 0.255347 -1.877301 -0.161705
9.67669 7.62480 3.72356 0.155900 -0.592928 0.121579
4.65245 1.71341 3.96622 0.239415 -1.181780 -0.475700
4.31813 2.77739 5.14245 0.229305 1.130762 -1.841750
5.10353 1.81499 11.11109 0.198092 -1.577926 0.651457
4.52205 3.29889 11.83254 1.059973 -0.628688 -1.578279
9.70322 1.68283 4.31389 0.216757 1.135788 -0.638458
9.41714 3.23344 4.99083 -0.736921 0.753588 0.764292
9.27970 6.61453 4.06516 1.161880 0.620242 -0.820880
9.24617 8.22551 4.48254 -0.710320 1.229049 1.110373
-----------------------------------------------------------------------------------
total drift: -0.054699 -0.003232 0.018533
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -780.8680321948 eV
energy without entropy= -780.9097086736 energy(sigma->0) = -780.88192435
d Force =-0.2305308E+00[-0.161E+01, 0.115E+01] d Energy =-0.1512416E+00-0.793E-01
d Force =-0.2254022E+02[-0.282E+02,-0.169E+02] d Ewald =-0.2177715E+02-0.763E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 3852 0
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 6 -------------------------------------------
--------------------------------------------
Iteration 6( 1) number of electron 512.0000354 magnetization
--------------------------------------------
Iteration 6( 2) number of electron 512.0000355 magnetization
--------------------------------------------
Iteration 6( 3) number of electron 512.0000355 magnetization
--------------------------------------------
Iteration 6( 4) number of electron 512.0000355 magnetization
--------------------------------------------
Iteration 6( 5) number of electron 512.0000355 magnetization
--------------------------------------------
Iteration 6( 6) number of electron 512.0000355 magnetization
--------------------------------------------
Iteration 6( 7) number of electron 512.0000355 magnetization
--------------------------------------------
Iteration 6( 8) number of electron 512.0000355 magnetization
--------------------------------------------
Iteration 6( 9) number of electron 512.0000355 magnetization
--------------------------------------------
Iteration 6( 10) number of electron 512.0000355 magnetization
--------------------------------------------
Iteration 6( 11) number of electron 512.0000355 magnetization
--------------------------------------------
Iteration 6( 12) number of electron 512.0000355 magnetization
--------------------------------------------
Iteration 6( 13) number of electron 512.0000355 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 7.8153970 -3.0720369 -8.5566048 2.3101284 23.8019508 -1.8736236
in kB 9.5065643 -3.7367924 -10.4081614 2.8100152 28.9524352 -2.2790554
external PRESSURE = -1.5461298 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.31 kB
total pressure = 4.77 kB
Total+kin. 15.503 1.883 -3.084 3.493 27.634 -2.228
energy-cutoff : 400.00
volume of cell : 1317.16
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69084 0.58131 0.96948 0.082269 0.957924 2.591759
2.48684 0.60493 6.07149 0.068953 0.761216 -0.305131
3.83220 3.21115 2.52734 0.143682 0.073044 -1.671465
1.56588 2.95966 4.26981 0.848643 -0.383928 -0.470650
4.84704 0.62146 7.89703 1.868996 0.647565 0.409342
2.41415 0.75163 13.08798 1.991837 4.099745 0.656951
4.09238 2.94975 9.39314 -0.607649 3.654978 1.574043
1.60710 3.09338 11.05773 -0.075863 -2.356811 1.034361
4.43481 5.40510 0.54205 2.490808 -0.118522 -1.641161
2.10605 5.50071 5.79677 -3.205147 2.592189 0.829637
3.85891 7.70423 2.19067 1.668174 0.789833 -0.246274
1.44732 7.77336 4.00110 1.445026 0.666626 0.426171
4.52064 5.46072 7.60783 -0.385655 -1.047461 -0.130971
2.13220 5.57287 12.74967 -0.081786 0.595483 -0.337761
3.76838 7.96749 9.19284 1.037646 0.386777 1.157400
1.26773 7.95166 10.93668 4.010819 -2.234637 0.960453
9.60462 0.89763 0.86075 -0.808893 -1.752514 1.964751
7.28788 0.80388 6.02230 -2.070708 0.721353 1.990795
8.80353 3.15320 2.56934 1.455146 0.322433 -0.137722
6.52172 3.12000 4.23132 -0.469216 0.365479 0.208034
9.81848 0.99769 7.46565 0.037872 -1.432968 2.791186
7.54468 1.24873 12.85171 0.748734 0.156005 1.386855
9.05447 3.34246 9.18841 0.831746 0.607022 0.248017
6.83910 3.39022 11.09040 0.509269 -0.390951 -1.851936
9.45282 5.48365 0.70623 -0.444490 -1.518703 -1.814022
6.97385 5.66816 5.67835 -0.257517 -1.594469 0.359676
8.81758 8.04869 2.20903 -2.309204 0.392072 -1.629346
6.31499 7.98525 3.88002 0.774432 1.695031 -0.134784
9.36490 5.74088 7.38827 0.374098 0.640869 1.466360
7.27271 5.91403 12.45802 2.366624 -0.200224 -1.186170
8.78292 8.32498 9.01184 0.286605 1.141201 -2.720244
6.37335 8.36557 10.71266 2.098283 0.601183 1.857987
4.14527 4.74255 1.92847 -0.912505 -2.460722 2.493442
2.37168 2.17419 5.52799 0.127230 0.047122 -0.321331
4.28480 2.18339 1.32345 0.782800 -1.166235 -0.184978
1.59732 4.57610 4.57683 0.222825 -0.120024 0.192114
2.25639 2.82916 2.74889 -0.691016 0.195333 1.446063
1.14835 0.20854 0.68688 1.560173 -0.685011 1.194690
3.71679 5.60154 13.06416 0.586442 -0.814685 -0.893742
4.39534 4.52900 8.92329 -0.591960 0.732719 -0.369108
2.23537 2.22548 12.35811 -0.442995 0.695670 -0.995657
4.70436 2.24515 8.11375 -0.263772 -2.063333 -1.067880
1.66663 4.60294 11.55135 0.384211 0.715122 -0.118655
2.41970 2.81171 9.67096 2.513413 -0.116822 -0.484972
1.42300 0.55209 7.27830 0.170265 -0.484674 -0.343397
3.44574 5.02920 6.42382 1.506196 -0.396057 1.144070
3.93056 9.27842 1.80808 0.673671 1.483060 -0.711511
2.22179 7.10109 5.25667 0.110726 -1.764024 1.193838
4.39680 6.95992 0.83337 -0.955996 1.659356 0.403418
1.58002 9.44972 4.19569 -0.204338 -1.561034 0.230351
2.36569 7.42012 2.71921 -0.199040 -0.606241 -0.912099
5.00568 7.37089 3.33898 -4.268122 -0.666251 -0.451905
1.10464 4.70120 0.49279 -2.180062 0.127044 1.269055
3.13433 9.67849 -0.58407 -0.393163 -0.439658 -1.620350
3.68679 9.57089 8.69915 1.193225 -1.203354 0.567813
1.69400 7.05579 12.28557 -0.657397 1.162854 -1.378053
4.34078 7.02045 8.00025 -0.064016 0.635968 0.128580
1.55489 9.44147 11.43457 -0.584352 -2.354967 -2.885602
2.31834 7.38956 9.64713 -1.038710 1.466729 1.624386
4.90275 7.91952 10.49512 -3.851367 -0.563410 -1.942746
0.92320 5.56888 7.04044 1.501478 -0.551419 -1.297987
3.40980 9.69835 6.24829 -1.468155 0.544817 -2.838598
8.97108 4.67478 2.05366 -0.026433 1.157598 -0.045574
7.00088 2.38214 5.66015 0.299699 -0.065510 -0.691708
9.37492 2.39814 1.26743 0.052737 0.460881 -0.153230
6.79720 4.76917 4.33985 -0.338213 -1.628752 -0.491276
7.36429 2.55071 2.91353 -1.881381 0.407579 0.771394
6.27607 0.53731 0.53658 -0.782612 -0.380688 -0.214397
8.85895 5.62181 13.01100 -0.423370 0.947956 0.604744
9.29617 4.93789 8.85229 -0.251317 -0.221758 -1.602834
7.45479 2.84211 12.47013 0.325602 -0.957500 0.401032
9.39275 2.47675 7.86482 -0.213972 1.041597 -0.603642
7.07252 4.95953 11.00807 -0.012039 3.127496 2.974587
7.64409 2.88538 9.75644 -0.983131 -0.543183 -0.352848
10.03912 3.04353 10.42337 1.060672 -0.158735 1.134284
5.98357 10.11355 6.95202 -0.563735 -0.184395 -0.806974
8.44631 5.13453 6.19413 -0.262594 0.706969 0.126022
8.64483 9.57005 1.57443 1.266533 -0.284456 0.748248
6.78468 7.17677 5.17822 0.725922 0.320365 1.347049
9.29246 7.05625 1.00552 0.152192 0.373989 -0.024546
6.20361 9.60704 4.28378 0.047162 -1.571539 -0.634547
7.22225 7.77200 2.59542 2.055795 -0.047599 -0.718672
6.07329 5.10938 0.14298 -2.278228 -0.276019 -0.603425
9.15010 0.98537 13.26048 -3.133570 -0.438778 -2.464104
9.25751 9.79580 8.37918 -0.296172 -0.755416 -0.814659
7.08623 7.43962 11.85055 -0.099018 -0.493063 0.504699
8.76551 7.22114 7.76271 0.511784 0.541214 0.939374
6.51473 9.93185 11.15581 -0.108723 0.638954 0.779451
7.24134 8.43204 9.38906 -0.062035 -0.749871 -0.897727
9.73015 8.15432 10.31854 -2.100408 -0.907609 -0.854731
5.89033 5.20556 6.80494 1.098945 0.621077 0.013694
8.35899 10.08026 5.77839 0.490630 -0.122884 -0.343572
4.71077 2.80469 4.03943 1.230316 1.225576 1.806587
5.16201 2.87669 10.92307 -2.943052 0.037338 -0.016358
9.77557 2.81675 4.09472 1.732708 -3.886080 -2.892845
9.68762 7.62049 3.73636 1.694482 -2.694437 -2.950253
4.59440 1.77645 3.96663 0.255729 -2.928012 -0.762652
4.32176 2.76500 5.09324 -0.068938 1.410783 -0.740674
5.08287 1.82411 11.06527 0.185951 -1.427740 0.875140
4.58033 3.35500 11.75635 0.189851 -0.359355 -0.402315
9.73965 1.66889 4.34552 0.076462 1.743609 -0.842049
9.47072 3.22238 4.94826 -1.942204 2.177691 3.750177
9.31790 6.61626 4.05118 0.849139 0.196848 -0.570437
9.21625 8.21282 4.34974 -2.585849 3.673821 4.031687
-----------------------------------------------------------------------------------
total drift: -0.065458 0.012678 0.017513
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -779.9406596773 eV
energy without entropy= -780.0594907187 energy(sigma->0) = -779.98027002
d Force =-0.9237836E+00[-0.185E+01, 0.640E-02] d Energy =-0.9273725E+00 0.359E-02
d Force =-0.2878831E+02[-0.317E+02,-0.259E+02] d Ewald =-0.2819608E+02-0.592E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 4494 0
maximum distance moved by ions : 0.21E-01
--------------------------------------- Ionic step 7 -------------------------------------------
--------------------------------------------
Iteration 7( 1) number of electron 512.0000491 magnetization
--------------------------------------------
Iteration 7( 2) number of electron 512.0000491 magnetization
--------------------------------------------
Iteration 7( 3) number of electron 512.0000491 magnetization
--------------------------------------------
Iteration 7( 4) number of electron 512.0000491 magnetization
--------------------------------------------
Iteration 7( 5) number of electron 512.0000492 magnetization
--------------------------------------------
Iteration 7( 6) number of electron 512.0000491 magnetization
--------------------------------------------
Iteration 7( 7) number of electron 512.0000491 magnetization
--------------------------------------------
Iteration 7( 8) number of electron 512.0000491 magnetization
--------------------------------------------
Iteration 7( 9) number of electron 512.0000491 magnetization
--------------------------------------------
Iteration 7( 10) number of electron 512.0000491 magnetization
--------------------------------------------
Iteration 7( 11) number of electron 512.0000491 magnetization
--------------------------------------------
Iteration 7( 12) number of electron 512.0000491 magnetization
--------------------------------------------
Iteration 7( 13) number of electron 512.0000491 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 4.9723397 -6.9037410 -7.1646279 3.3393135 19.1099344 0.2752791
in kB 6.0491593 -8.3988287 -8.7162137 4.0624817 23.2484192 0.3348941
external PRESSURE = -3.6886277 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.54 kB
total pressure = 2.86 kB
Total+kin. 12.255 -2.225 -1.463 3.786 22.653 1.095
energy-cutoff : 400.00
volume of cell : 1316.97
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67941 0.59052 0.97491 0.453689 0.759226 2.378912
2.49722 0.61572 6.06561 -0.554734 0.474570 -0.604944
3.84219 3.22128 2.52921 0.051545 -0.471236 -1.671735
1.57417 2.96803 4.27009 0.402381 -0.635072 -0.912622
4.83570 0.61499 7.88745 2.300971 0.771056 1.143734
2.40928 0.74471 13.07585 2.162974 5.128979 1.888608
4.07973 2.95640 9.38934 -0.123879 3.195433 1.185854
1.60731 3.08950 11.06371 0.011506 -1.701759 1.046896
4.43451 5.39875 0.54978 2.072894 0.274412 -2.843045
2.09779 5.50380 5.80244 -2.942609 2.392418 0.598143
3.86154 7.71122 2.19004 0.986162 0.675030 -0.644695
1.45171 7.75140 4.00996 1.174807 1.795324 -0.303219
4.52338 5.45721 7.60668 -0.363190 -0.582987 0.096572
2.12264 5.57920 12.74590 0.194314 0.262715 0.261627
3.77829 7.96079 9.18954 0.870909 0.703976 1.038962
1.26143 7.95739 10.93508 5.033901 -2.460291 1.237154
9.60676 0.89531 0.87734 -1.219921 -1.826157 1.445601
7.28416 0.79615 6.03482 -2.689486 1.189191 1.072518
8.80587 3.14708 2.57249 1.467479 0.942935 -0.542014
6.52820 3.12618 4.22487 -0.584003 0.029809 0.270414
9.81335 0.99617 7.46811 0.538662 -1.969521 2.248603
7.53668 1.25397 12.85665 1.348516 0.288524 1.111122
9.05959 3.35241 9.18707 0.312183 -0.141801 0.173937
6.85017 3.39487 11.08846 0.015063 -0.240899 -1.614454
9.43769 5.48966 0.69419 0.211909 -2.008380 -1.354127
6.97084 5.66379 5.67071 -0.237338 -1.715018 0.640332
8.82268 8.04602 2.20890 -2.523508 0.095380 -1.625565
6.32728 7.99553 3.87972 -0.429000 0.990072 0.055719
9.36556 5.74940 7.39174 -0.113100 0.138049 1.106473
7.25726 5.91503 12.44425 2.443615 0.022014 -0.500874
8.78428 8.31350 9.01676 0.190485 1.549764 -2.874760
6.37568 8.37700 10.69879 0.739662 -0.031248 2.603898
4.15458 4.73009 1.91435 -1.030841 -2.486038 3.119547
2.35969 2.18295 5.51303 0.475620 -0.222902 0.069346
4.30501 2.18683 1.32223 0.587524 -0.894881 -0.002496
1.59233 4.57344 4.56558 0.474109 0.698406 0.696721
2.26478 2.83310 2.74424 -0.639635 0.217542 1.511666
1.13734 0.22444 0.67658 2.054474 -0.796359 1.029145
3.71062 5.59795 13.04685 1.062483 -0.666695 -0.405994
4.38989 4.52764 8.92246 -0.611933 0.879760 -0.434124
2.23552 2.23270 12.35255 -0.368799 0.394382 -0.863615
4.70573 2.23810 8.10721 -0.446193 -1.782597 -0.727207
1.66319 4.61675 11.54891 0.210550 -0.000627 -0.585418
2.42129 2.80375 9.67379 2.350020 -0.054934 -0.458284
1.43463 0.54657 7.27964 -0.341873 -0.397538 -0.276670
3.44546 5.03265 6.43616 0.995652 -0.333360 0.705475
3.93212 9.28932 1.81935 0.673288 1.520647 -0.885939
2.20328 7.12205 5.26653 0.614145 -2.559043 1.859171
4.40367 6.95805 0.83042 -1.088714 1.691202 0.510524
1.56838 9.44323 4.19217 0.035623 -1.410028 0.482799
2.34373 7.42180 2.69822 0.225997 -0.583488 -0.804612
4.99695 7.37729 3.31232 -3.024339 -0.402741 0.607476
1.11411 4.68672 0.50072 -2.533524 0.349835 1.076480
3.12285 9.67571 -0.57944 -0.248465 -0.388752 -1.523392
3.70274 9.57123 8.71867 1.271613 -0.939355 0.025383
1.69313 7.05478 12.29409 -0.929472 1.771231 -1.784924
4.33967 7.03079 7.98863 0.062952 0.138044 -0.112502
1.55644 9.43945 11.44792 -0.945387 -3.128670 -3.842413
2.33031 7.40267 9.63833 -1.583235 1.320747 1.883241
4.88303 7.92060 10.47523 -2.407176 -0.382648 -1.363735
0.91154 5.56379 7.03549 1.802845 -0.527734 -1.359413
3.40370 9.69531 6.25263 -1.620143 0.333796 -3.168845
8.97011 4.69723 2.05900 -0.095738 0.283793 0.265199
6.98615 2.36798 5.64001 0.360741 -0.000819 -0.437662
9.37169 2.39840 1.25377 -0.124862 0.847251 0.254460
6.80023 4.76692 4.33539 -0.384467 -1.496942 -0.499753
7.35943 2.54789 2.91246 -1.649427 0.454174 0.582613
6.27724 0.55758 0.52010 -1.479414 -0.470602 0.447054
8.84199 5.61453 13.04226 -0.779952 0.910865 -0.126857
9.29383 4.93259 8.85259 -0.215392 0.180284 -1.746952
7.46717 2.85860 12.46844 0.320053 -1.238295 0.482756
9.39333 2.46260 7.86431 -0.466802 1.777322 -0.205273
7.07841 4.97254 11.00455 -0.088077 2.811442 2.789790
7.64148 2.87865 9.77395 -0.136591 -0.472728 -1.045432
10.04705 3.04503 10.40962 1.033479 -0.210737 1.266607
5.97947 10.10515 6.91785 -1.025710 -0.277459 -0.117085
8.43571 5.13340 6.19240 0.178935 0.783510 0.526933
8.65109 9.57905 1.59588 1.191962 -0.499471 0.823103
6.80503 7.16703 5.17733 0.387102 0.848326 0.951920
9.28704 7.05156 0.99423 0.025859 1.022528 0.138516
6.21150 9.60660 4.27625 0.044711 -1.577975 -0.577512
7.20130 7.74607 2.59832 3.174358 0.093909 -1.407846
6.06309 5.10028 0.14644 -1.959694 -0.219626 -1.030647
9.15519 0.97500 13.26484 -3.334911 -0.324653 -2.279393
9.25351 9.79486 8.38083 -0.368728 -0.947059 -0.815915
7.09574 7.45394 11.84520 -0.209060 -0.725165 0.468558
8.77496 7.22163 7.76425 0.360790 0.692083 1.059905
6.50219 9.91961 11.17542 -0.106859 1.021433 0.663006
7.24107 8.43818 9.40024 0.588188 -0.778251 -1.706526
9.74371 8.15520 10.31175 -2.797330 -1.021319 -0.992009
5.90357 5.21348 6.82704 1.143457 0.579093 -0.237673
8.33882 10.09921 5.75810 1.727119 -0.265637 0.263408
4.71453 2.82528 4.04938 1.719312 -1.907951 -1.221464
5.15959 2.89516 10.91422 -1.729655 -1.750756 -1.346644
9.77817 2.81219 4.09874 0.540582 -1.229218 1.000118
-0.23708 7.22564 3.92665 -1.710890 3.007252 0.344059
4.58252 1.69747 3.95834 0.629228 0.430024 -0.497391
4.33618 2.78858 5.01634 -1.086499 1.322279 1.963531
5.07379 1.80501 11.02929 0.211316 -0.250986 0.871420
4.60988 3.38766 11.67610 -0.917309 0.358802 1.198977
9.79522 1.69514 4.36164 -0.183950 1.192762 -0.675842
9.44503 3.29214 5.04751 -0.340013 0.018196 -0.520320
9.38460 6.63770 4.00848 0.002927 -1.243145 0.154460
9.06667 8.34983 4.36287 1.222784 -0.944223 -0.116296
-----------------------------------------------------------------------------------
total drift: -0.048402 0.034023 0.002320
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -780.3495306383 eV
energy without entropy= -780.4619594511 energy(sigma->0) = -780.38700691
d Force = 0.5402421E+00[-0.131E+01, 0.239E+01] d Energy = 0.4088710E+00 0.131E+00
d Force = 0.3346283E+01[-0.203E+01, 0.872E+01] d Ewald = 0.4065353E+01-0.719E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 5136 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 8 -------------------------------------------
--------------------------------------------
Iteration 8( 1) number of electron 512.0000474 magnetization
--------------------------------------------
Iteration 8( 2) number of electron 512.0000474 magnetization
--------------------------------------------
Iteration 8( 3) number of electron 512.0000474 magnetization
--------------------------------------------
Iteration 8( 4) number of electron 512.0000475 magnetization
--------------------------------------------
Iteration 8( 5) number of electron 512.0000474 magnetization
--------------------------------------------
Iteration 8( 6) number of electron 512.0000474 magnetization
--------------------------------------------
Iteration 8( 7) number of electron 512.0000474 magnetization
--------------------------------------------
Iteration 8( 8) number of electron 512.0000474 magnetization
--------------------------------------------
Iteration 8( 9) number of electron 512.0000474 magnetization
--------------------------------------------
Iteration 8( 10) number of electron 512.0000474 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 2.8791153 -5.4284047 -9.8951855 2.4362629 15.1652261 2.3453017
in kB 3.5032309 -6.6051383 -12.0401982 2.9643798 18.4526433 2.8537006
external PRESSURE = -5.0473685 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.33 kB
total pressure = 1.28 kB
Total+kin. 9.646 -0.123 -5.689 3.080 18.355 3.451
energy-cutoff : 400.00
volume of cell : 1316.74
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67794 0.60349 0.98216 0.257845 0.286569 1.855710
2.50730 0.62281 6.05814 -1.219170 0.261171 -0.707253
3.84880 3.22229 2.53370 0.081428 -0.808991 -1.800109
1.58522 2.97841 4.27432 -0.053392 -0.829839 -1.339391
4.82528 0.61364 7.87674 2.256426 0.556176 1.638758
2.39834 0.75062 13.06626 2.319596 5.406567 2.565535
4.06782 2.97495 9.38990 0.657835 2.299518 0.527048
1.60565 3.08406 11.07542 0.492175 -0.832206 0.398002
4.43751 5.39060 0.55365 1.520478 0.887622 -3.187962
2.08606 5.50387 5.80973 -2.398161 2.117731 0.305255
3.86316 7.72002 2.19217 0.224804 0.776959 -1.232345
1.45729 7.73517 4.02129 1.170093 2.480681 -1.006598
4.52139 5.45251 7.59887 -0.215118 -0.234642 0.505064
2.11660 5.58499 12.74426 0.182881 0.060588 1.016283
3.79157 7.96285 9.18738 0.198998 0.558937 0.854518
1.26254 7.96104 10.93222 5.285685 -2.773696 1.237443
9.60230 0.88894 0.88857 -1.721403 -1.544397 1.166637
7.27370 0.79073 6.04504 -2.487549 1.478278 0.065779
8.81240 3.14482 2.56960 0.968204 1.379057 -0.368365
6.53234 3.13083 4.21086 -0.683062 -0.333006 0.675652
9.80720 0.99981 7.47471 1.091785 -2.589853 1.547996
7.53458 1.26405 12.86363 1.503202 0.195963 0.400874
9.06092 3.36696 9.18943 0.394580 -0.964287 0.120058
6.85834 3.39651 11.07894 -0.454555 0.068537 -1.258857
9.42657 5.49826 0.68538 0.699260 -2.451191 -0.930600
6.96830 5.65538 5.66527 -0.517736 -1.539075 0.700107
8.82476 8.04747 2.21212 -2.548630 -0.153405 -1.610776
6.33777 8.00599 3.88005 -1.511953 0.126127 0.207770
9.36846 5.75625 7.39686 -0.804495 0.054512 0.627616
7.25016 5.91204 12.43189 2.336836 0.505731 0.360737
8.78772 8.30804 9.02364 0.163561 1.834090 -2.917372
6.37991 8.38780 10.68851 -0.481907 -0.915385 3.143790
4.16498 4.70910 1.90861 -1.049961 -2.096036 3.070879
2.35343 2.18959 5.50457 0.721176 -0.416081 0.356242
4.31932 2.18214 1.32003 0.394475 -0.393563 0.251919
1.58731 4.57620 4.55012 0.695080 1.347798 1.200006
2.27145 2.84142 2.73977 -0.677965 0.166587 1.637875
1.12420 0.24258 0.67193 2.472186 -0.832889 0.738654
3.70054 5.59928 13.03318 1.664527 -0.533610 0.049381
4.38753 4.52893 8.91983 -0.601816 1.048741 -0.535160
2.23887 2.24819 12.34382 -0.268839 -0.073529 -0.507568
4.71129 2.22450 8.09710 -0.821029 -0.996254 -0.056625
1.66453 4.63246 11.55104 -0.001364 -0.882314 -1.151444
2.42961 2.79276 9.66321 1.724139 0.119418 0.107324
1.44585 0.54496 7.28496 -0.699889 -0.308183 -0.300279
3.45061 5.03109 6.44158 0.224889 -0.297689 0.167028
3.93459 9.30705 1.82235 0.650352 1.239968 -0.820277
2.18912 7.12594 5.28056 0.945220 -2.900717 2.236426
4.42205 6.96682 0.82812 -1.265405 1.235589 0.560919
1.55769 9.43187 4.19101 0.265138 -1.145482 0.701657
2.32272 7.41629 2.67968 0.584605 -0.474486 -0.633256
4.97195 7.38699 3.29981 -1.511545 -0.175861 1.719373
1.12387 4.67130 0.51640 -2.707017 0.606689 0.629622
3.10267 9.67897 -0.57401 0.159092 -0.226077 -1.260051
3.71779 9.57041 8.74227 1.351121 -0.520868 -0.731468
1.69185 7.05081 12.29375 -1.126974 2.215414 -1.935053
4.33609 7.02870 7.98664 0.084283 -0.010317 -0.271525
1.55197 9.43248 11.45706 -1.059617 -3.073906 -4.064557
2.33165 7.41585 9.63797 -1.561809 1.298754 1.831509
4.86050 7.92328 10.45545 -0.815110 -0.224354 -0.608964
0.90337 5.56430 7.02989 1.889638 -0.562154 -1.266060
3.39747 9.68766 6.24309 -1.398070 0.212764 -3.014604
8.96553 4.72018 2.06219 -0.138160 -0.362413 0.508272
6.97950 2.35677 5.62526 0.334370 0.112185 -0.403069
9.36521 2.40295 1.24856 -0.101986 0.586691 0.091957
6.80326 4.75594 4.33461 -0.391276 -1.111567 -0.472247
7.34523 2.54442 2.91010 -0.873599 0.561620 0.158645
6.27772 0.57772 0.50434 -1.928760 -0.553694 0.994631
8.82276 5.60881 13.07046 -0.965815 0.835639 -0.686098
9.28687 4.93252 8.84854 -0.139588 0.461799 -1.705742
7.47987 2.87676 12.46216 0.340208 -1.543848 0.515449
9.39199 2.45209 7.86588 -0.714737 2.636705 0.284548
7.08747 4.98963 11.01344 -0.216386 2.075745 2.300254
7.64733 2.86882 9.78014 0.170408 -0.354684 -1.325389
10.06366 3.04560 10.40465 0.473736 -0.198051 1.008981
5.96634 10.10377 6.88095 -1.338936 -0.514069 0.666000
8.41826 5.13525 6.18928 1.021966 0.814294 1.142112
8.65877 9.59408 1.62287 1.074019 -0.691628 0.749244
6.82852 7.16102 5.17926 0.065280 1.134200 0.590135
9.28438 7.05034 0.98144 -0.123901 1.745900 0.429115
6.21700 9.60048 4.26586 0.083974 -1.278005 -0.361845
7.18366 7.72169 2.60265 3.918607 0.163390 -2.012176
6.04769 5.09943 0.15486 -1.353208 -0.249760 -1.641422
9.15096 0.96193 13.26143 -3.137397 -0.167365 -1.851000
9.24857 9.78875 8.37750 -0.380764 -0.930128 -0.751741
7.11203 7.47050 11.84347 -0.363824 -1.051437 0.426500
8.77983 7.23109 7.77337 0.420531 0.304226 0.860846
6.48917 9.89913 11.19087 0.029726 1.985624 0.948658
7.24729 8.44116 9.40955 0.858616 -0.755148 -2.294458
9.74864 8.15524 10.30735 -2.858069 -1.068014 -0.867888
5.91432 5.22319 6.84918 1.242135 0.521033 -0.518909
8.33317 10.11341 5.73858 2.101757 -0.274912 0.660789
4.72423 2.84145 4.05200 1.140160 -2.832630 -0.734102
5.15354 2.90481 10.91262 -1.285385 -2.154647 -1.759809
9.78655 2.81140 4.09948 -0.258569 1.834316 2.339531
-0.21971 7.23252 3.92446 -3.231302 3.830795 0.858687
4.60282 1.66578 3.92377 0.578994 1.558839 0.002596
4.31845 2.87221 5.03004 -0.668830 0.990716 1.031187
5.05795 1.80333 11.03151 0.178808 0.192662 0.940031
4.60035 3.44164 11.62560 -1.092994 0.508332 1.614107
9.83433 1.76975 4.36380 -0.306613 -0.866424 -0.137422
9.38792 3.35818 5.13781 0.631033 -1.130847 -2.632545
9.43041 6.62627 3.95607 -0.229064 -1.237683 0.335102
8.96562 8.43316 4.38590 2.453263 -2.206658 -0.958188
-----------------------------------------------------------------------------------
total drift: -0.013519 0.033291 0.006251
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -779.8857333504 eV
energy without entropy= -779.9795150192 energy(sigma->0) = -779.91699391
d Force =-0.4283435E+00[-0.129E+01, 0.428E+00] d Energy =-0.4637973E+00 0.355E-01
d Force = 0.6651716E+01[ 0.338E+01, 0.992E+01] d Ewald = 0.7635922E+01-0.984E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 5778 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 9 -------------------------------------------
--------------------------------------------
Iteration 9( 1) number of electron 512.0000367 magnetization
--------------------------------------------
Iteration 9( 2) number of electron 512.0000365 magnetization
--------------------------------------------
Iteration 9( 3) number of electron 512.0000366 magnetization
--------------------------------------------
Iteration 9( 4) number of electron 512.0000366 magnetization
--------------------------------------------
Iteration 9( 5) number of electron 512.0000366 magnetization
--------------------------------------------
Iteration 9( 6) number of electron 512.0000366 magnetization
--------------------------------------------
Iteration 9( 7) number of electron 512.0000366 magnetization
--------------------------------------------
Iteration 9( 8) number of electron 512.0000366 magnetization
--------------------------------------------
Iteration 9( 9) number of electron 512.0000366 magnetization
--------------------------------------------
Iteration 9( 10) number of electron 512.0000366 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -1.2015548 -5.6353501 -12.1721349 0.4205421 11.7211679 3.6142982
in kB -1.4622771 -6.8581500 -14.8133347 0.5117944 14.2645135 4.3985553
external PRESSURE = -7.7112539 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.42 kB
total pressure = -1.30 kB
Total+kin. 4.469 -0.118 -8.239 0.807 14.307 5.253
energy-cutoff : 400.00
volume of cell : 1316.51
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67336 0.61314 0.99372 0.309769 -0.327962 1.135289
2.51114 0.63322 6.04259 -1.769163 -0.114093 -0.280820
3.85743 3.21479 2.54123 0.287801 -0.705691 -1.943383
1.59514 2.99101 4.27659 -0.458645 -0.969488 -1.657985
4.81888 0.61149 7.86731 1.956860 0.280444 1.798459
2.38842 0.76441 13.06011 2.582102 4.900539 2.269593
4.05996 2.99687 9.39313 1.254110 1.405425 0.080190
1.60901 3.07408 11.07998 0.651731 0.245009 -0.012389
4.44107 5.38842 0.55328 0.930200 1.177269 -2.674817
2.06949 5.51275 5.81691 -1.427208 1.561361 0.211259
3.86628 7.72891 2.19223 -0.828223 0.649592 -1.628491
1.46696 7.71984 4.02948 1.182504 2.876792 -1.349657
4.51559 5.44322 7.59589 0.303830 0.445697 0.452238
2.11007 5.59351 12.74625 0.222133 -0.165664 1.544592
3.80155 7.97007 9.18617 -0.544597 0.143437 0.412377
1.27378 7.96273 10.93198 4.616887 -3.126509 0.910703
9.60320 0.87867 0.90533 -2.129928 -1.244152 0.257336
7.26072 0.78550 6.05684 -1.749119 1.789256 -1.112996
8.82093 3.14844 2.56885 0.336694 1.569247 -0.356552
6.53354 3.13194 4.19925 -0.596455 -0.388592 0.936309
9.79862 1.00475 7.47814 1.550082 -3.224717 1.181800
7.53561 1.27704 12.86810 1.423159 -0.086878 0.107040
9.06151 3.37693 9.18768 0.642591 -1.621145 0.198872
6.86988 3.39593 11.06401 -0.909169 0.256681 -0.520196
9.41716 5.49777 0.67654 0.962612 -2.474800 -0.441303
6.96710 5.64668 5.66226 -0.837035 -1.333628 0.629909
8.82018 8.05083 2.21111 -2.265862 -0.601157 -1.921731
6.34556 8.01094 3.88165 -2.135713 -0.611597 0.089986
9.37247 5.76345 7.40158 -1.385697 0.138799 0.099437
7.24972 5.90271 12.41510 2.120241 1.322285 1.375422
8.79126 8.29847 9.02963 0.496577 2.543077 -2.802362
6.38697 8.39831 10.68119 -1.464261 -1.483127 3.212756
4.17671 4.69236 1.91719 -0.965998 -1.487655 2.347832
2.34845 2.19547 5.49237 0.924583 -0.535430 0.613855
4.33453 2.17345 1.32178 0.112955 0.165234 0.518691
1.58363 4.58297 4.54387 0.770257 1.670091 1.449024
2.28199 2.85313 2.74403 -0.771323 0.056245 1.624059
1.12601 0.25402 0.67034 2.159114 -0.737270 0.814405
3.69963 5.60025 13.01829 1.795959 -0.453555 0.383619
4.38248 4.53607 8.91665 -0.597821 0.954115 -0.336378
2.25134 2.25831 12.32491 -0.164145 -0.480435 0.031711
4.70977 2.21153 8.08635 -1.075589 -0.253296 0.492812
1.66150 4.65139 11.54969 -0.116893 -1.704159 -1.501979
2.43967 2.77928 9.66170 1.319966 0.270117 0.293928
1.44652 0.54215 7.29412 -0.432994 -0.166316 -0.768488
3.45657 5.02945 6.44762 -0.674623 -0.255421 -0.447036
3.93639 9.31237 1.82555 0.601372 1.373949 -0.811721
2.17942 7.12276 5.30410 0.988510 -2.717736 2.062917
4.42987 6.98370 0.82728 -1.323442 0.537172 0.387541
1.54876 9.41794 4.18703 0.471189 -0.840253 0.880788
2.29755 7.40982 2.66356 1.174524 -0.388370 -0.601721
4.94327 7.39160 3.29090 0.010299 -0.043428 2.782025
1.12251 4.65701 0.53546 -2.523618 0.789972 0.012459
3.09168 9.67567 -0.57775 0.439546 0.001389 -0.945620
3.73935 9.56955 8.76175 1.332250 -0.057760 -1.378109
1.69696 7.05757 12.29915 -1.201744 2.306035 -1.910089
4.33020 7.03137 7.97731 0.069577 -0.199300 -0.277304
1.54710 9.42218 11.45933 -0.896266 -2.214665 -3.560116
2.32491 7.43030 9.63768 -1.287155 1.269149 1.667182
4.83193 7.92641 10.44024 0.899216 -0.059345 0.277553
0.90171 5.56048 7.01716 1.513586 -0.567786 -0.856054
3.39317 9.67764 6.22594 -1.175687 0.288516 -2.716084
8.95788 4.74468 2.06749 -0.151326 -0.910242 0.672779
6.97359 2.34878 5.60420 0.392043 -0.006424 -0.126635
9.35477 2.40594 1.23979 -0.049031 0.358357 0.051691
6.80212 4.74868 4.33127 -0.408558 -0.823171 -0.419365
7.33079 2.53941 2.90986 -0.001723 0.676683 -0.302071
6.27752 0.59931 0.49556 -2.298901 -0.625734 1.402668
8.80644 5.59914 13.09222 -1.153824 0.716942 -1.179564
9.27820 4.93215 8.84014 -0.061315 0.624315 -1.586271
7.48982 2.88639 12.45971 0.289007 -1.409060 0.213539
9.39193 2.44513 7.86764 -0.948860 3.464495 0.649514
7.09375 5.00527 11.02462 -0.327822 1.205971 1.587604
7.65033 2.85907 9.77875 0.458967 -0.249984 -1.583624
10.07742 3.04567 10.40499 -0.131844 -0.144147 0.640209
5.95618 10.09866 6.84759 -1.803456 -0.732479 1.605908
8.40521 5.13554 6.17853 1.951772 0.879818 1.783718
8.66666 9.61356 1.64801 0.932347 -1.012982 0.805557
6.85402 7.15906 5.18359 -0.216095 1.279174 0.279021
9.28852 7.04798 0.96068 -0.334569 2.389466 0.802198
6.22226 9.59302 4.25693 0.120920 -1.019195 -0.190852
7.17574 7.69577 2.59975 4.015069 0.297188 -2.075984
6.03062 5.10205 0.16132 -0.625217 -0.271572 -2.257855
9.13849 0.94295 13.25369 -2.372355 0.118930 -0.958382
9.24845 9.78555 8.36895 -0.491953 -1.062264 -0.556595
7.13055 7.48948 11.83695 -0.443977 -1.637979 0.569549
8.78351 7.24307 7.79487 0.618810 -0.602828 0.172660
6.47897 9.88599 11.21121 0.041572 2.521412 0.929518
7.26171 8.43724 9.41278 0.403097 -0.646658 -2.325670
9.74766 8.16090 10.30559 -2.210074 -1.093445 -0.465833
5.93297 5.22191 6.87113 0.910518 0.535118 -0.529328
8.33283 10.12802 5.72683 1.891510 -0.285976 0.719209
4.74425 2.84751 4.05261 0.075299 -2.436603 0.297191
5.15359 2.90557 10.90931 -2.646404 -1.119648 0.051237
9.79232 2.81434 4.09911 -0.337517 2.817256 2.116396
-0.20802 7.25347 3.91445 -3.858958 2.333244 0.926195
4.62504 1.68510 3.88359 0.449233 1.421024 0.494290
4.30214 2.97860 5.05404 0.029907 0.448945 -0.405557
5.02772 1.78821 11.05570 0.264024 0.842253 0.841996
4.55334 3.51672 11.65751 0.476166 -0.931654 -0.242996
9.83235 1.78954 4.33752 -0.273923 -1.676214 0.160522
9.37599 3.37824 5.13832 0.744525 -1.306291 -2.744332
9.47679 6.59680 3.92003 -0.116235 -0.032583 0.150746
8.95327 8.44397 4.34489 2.506154 -2.221975 -0.687570
-----------------------------------------------------------------------------------
total drift: 0.011418 0.017000 0.016017
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -780.1258158814 eV
energy without entropy= -780.2182927628 energy(sigma->0) = -780.15664151
d Force = 0.2493601E+00[-0.438E+00, 0.936E+00] d Energy = 0.2400825E+00 0.928E-02
d Force = 0.1631175E+02[ 0.140E+02, 0.186E+02] d Ewald = 0.1733491E+02-0.102E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 6420 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 10 -------------------------------------------
--------------------------------------------
Iteration 10( 1) number of electron 512.0000121 magnetization
--------------------------------------------
Iteration 10( 2) number of electron 512.0000119 magnetization
--------------------------------------------
Iteration 10( 3) number of electron 512.0000119 magnetization
--------------------------------------------
Iteration 10( 4) number of electron 512.0000119 magnetization
--------------------------------------------
Iteration 10( 5) number of electron 512.0000119 magnetization
--------------------------------------------
Iteration 10( 6) number of electron 512.0000119 magnetization
--------------------------------------------
Iteration 10( 7) number of electron 512.0000119 magnetization
--------------------------------------------
Iteration 10( 8) number of electron 512.0000119 magnetization
--------------------------------------------
Iteration 10( 9) number of electron 512.0000119 magnetization
--------------------------------------------
Iteration 10( 10) number of electron 512.0000119 magnetization
--------------------------------------------
Iteration 10( 11) number of electron 512.0000119 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -1.6500718 -2.4512818 -11.9170388 -4.3864154 11.5783522 1.7780503
in kB -2.0086926 -2.9840346 -14.5070455 -5.3397433 14.0947500 2.1644854
external PRESSURE = -6.4999242 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.17 kB
total pressure = 0.67 kB
Total+kin. 4.652 4.026 -6.668 -5.268 15.323 3.360
energy-cutoff : 400.00
volume of cell : 1316.13
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66983 0.62543 1.00392 0.253581 -0.944262 0.549419
2.50860 0.64322 6.02824 -2.028427 -0.534326 0.244761
3.86000 3.21188 2.54977 0.584146 -0.667601 -1.932443
1.60860 3.00485 4.27381 -0.847939 -1.011695 -1.644625
4.81599 0.61214 7.86204 1.350405 -0.334154 1.802904
2.38342 0.77769 13.05443 2.049934 3.990453 1.847791
4.04984 3.01700 9.39399 1.900375 0.682397 -0.176847
1.61306 3.06047 11.08769 0.204235 1.217981 -0.785433
4.44353 5.38932 0.55056 0.591262 0.951681 -1.729687
2.05464 5.52575 5.82196 -0.772557 1.023810 0.077859
3.87223 7.73460 2.19418 -1.797497 0.763198 -2.361855
1.47891 7.70800 4.03485 0.980431 2.864455 -1.838575
4.50891 5.43281 7.59254 0.648176 1.224925 -0.003734
2.10794 5.60073 12.75200 0.185225 -0.423911 1.723623
3.80692 7.97715 9.19523 -1.104042 -0.535279 -0.591315
1.29838 7.95834 10.92880 2.602634 -3.585253 0.195503
9.60705 0.86690 0.91851 -3.025218 -0.702598 -0.503885
7.24733 0.77741 6.06779 -0.695129 2.089801 -2.456913
8.83392 3.15427 2.57170 -0.282246 1.485411 -0.404371
6.53864 3.12821 4.18824 -0.656068 0.038943 1.195904
9.79609 1.00289 7.47828 1.643310 -3.306075 1.489333
7.53969 1.29154 12.87428 1.021983 -0.657471 -0.023813
9.05929 3.38137 9.18441 0.906671 -1.959081 0.047180
6.87842 3.39459 11.04833 -0.972132 0.130002 0.048400
9.40617 5.49349 0.66482 1.117791 -1.991706 0.411827
6.95859 5.63627 5.65923 -0.765288 -1.021749 0.631660
8.81489 8.05652 2.20438 -2.013525 -0.988688 -2.008629
6.35312 8.01595 3.88699 -2.486342 -1.715399 -0.241093
9.37808 5.77120 7.40661 -2.099536 0.214144 -0.302507
7.25189 5.88642 12.39970 1.842277 2.259039 2.341389
8.78954 8.29201 9.03436 1.182035 3.176067 -2.829693
6.39621 8.40686 10.67436 -1.748318 -1.935673 2.888567
4.18555 4.68164 1.93822 -0.823287 -0.704154 1.288800
2.34780 2.19368 5.47679 1.020494 -0.428923 0.720824
4.34418 2.17026 1.32380 -0.168751 0.698429 0.754504
1.57794 4.59257 4.54089 0.841403 1.791061 1.535626
2.28446 2.85737 2.75045 -0.671933 -0.003493 1.436763
1.12387 0.26793 0.68382 2.743011 -0.775294 0.164424
3.70529 5.60009 13.01169 1.522834 -0.443458 0.475051
4.37263 4.54693 8.90463 -0.644517 0.428932 0.275283
2.25932 2.26911 12.31072 0.033476 -1.027139 0.717621
4.71562 2.19853 8.07971 -1.322404 0.531555 0.963557
1.65735 4.66478 11.54612 -0.087050 -2.141431 -1.507263
2.45012 2.76329 9.66392 0.903176 0.377705 0.446561
1.45114 0.54104 7.30781 -0.198701 -0.022431 -1.205872
3.44612 5.01798 6.45580 -0.939948 -0.215527 -0.737982
3.93914 9.32321 1.82911 0.532292 1.207572 -0.774351
2.17493 7.12296 5.32667 0.982806 -2.428859 1.750506
4.43829 6.99066 0.82504 -1.367778 0.362926 0.385707
1.53870 9.40337 4.18986 0.598396 -0.628396 0.867608
2.28083 7.39770 2.63849 1.381423 -0.225843 -0.229365
4.91136 7.39133 3.28844 1.538223 -0.007470 3.819232
1.11219 4.64347 0.55408 -2.221439 0.971580 -0.602455
3.07475 9.67921 -0.58546 1.012114 0.170041 -0.497166
3.75924 9.56110 8.78894 1.319180 0.709151 -2.196648
1.70254 7.06388 12.29585 -1.103605 2.073240 -1.635151
4.32194 7.02959 7.96617 -0.061929 -0.119100 -0.017108
1.53895 9.40707 11.45068 -0.526434 -0.613013 -2.437632
2.31556 7.44741 9.63845 -0.954846 1.093010 1.431340
4.80651 7.93046 10.42835 2.441626 -0.040501 1.314227
0.89938 5.55400 7.00120 1.142853 -0.513711 -0.419577
3.38498 9.67081 6.20705 -0.719164 0.470548 -2.172597
8.94742 4.76559 2.07909 -0.069527 -1.196766 0.590877
6.97510 2.34249 5.57579 0.510350 -0.382756 0.332590
9.34684 2.41068 1.23332 -0.014593 0.019855 0.007216
6.80222 4.74637 4.32403 -0.505025 -0.783703 -0.423180
7.31187 2.53689 2.90730 1.024999 0.715900 -0.857314
6.27151 0.61383 0.49634 -2.307612 -0.642409 1.430436
8.78630 5.59460 13.11382 -1.256343 0.509593 -1.658059
9.27036 4.92863 8.83392 0.009404 0.860851 -1.556412
7.49703 2.88589 12.46250 0.128602 -0.900997 -0.342358
9.38596 2.44319 7.87210 -0.895363 3.491440 0.603795
7.09901 5.01406 11.03533 -0.398633 0.402649 0.772384
7.65704 2.84581 9.77014 0.216755 -0.127427 -1.397753
10.07630 3.05058 10.40222 0.027182 -0.102886 0.736088
5.94314 10.09785 6.81835 -2.256449 -0.993453 2.518400
8.39400 5.13327 6.16251 2.670181 0.996397 2.340928
8.68245 9.63094 1.66862 0.684668 -1.251522 0.892096
6.87840 7.16072 5.19008 -0.476980 1.258793 0.055323
9.28862 7.05512 0.94779 -0.377755 2.233794 0.809568
6.22394 9.57243 4.24709 0.182287 -0.106361 0.279461
7.17049 7.67429 2.59677 3.903513 0.470998 -1.945081
6.01605 5.09734 0.16021 -0.128873 -0.330008 -2.599871
9.12287 0.92235 13.23600 -1.413643 0.401872 0.090710
9.24199 9.77242 8.36317 -0.439803 -0.755887 -0.735807
7.14250 7.49861 11.83870 -0.561514 -1.967678 0.473440
8.78530 7.25528 7.81945 0.852716 -1.777024 -0.774605
6.47149 9.87512 11.22862 0.030638 2.941323 0.964841
7.27940 8.43967 9.40100 -1.074047 -0.545545 -1.538940
9.73404 8.16249 10.29690 -0.382585 -1.074153 0.556031
5.95270 5.22184 6.89730 0.473805 0.505411 -0.578830
8.33635 10.14174 5.72106 1.364173 -0.340138 0.554475
4.76696 2.83835 4.05616 -0.957434 0.328152 1.506259
5.15288 2.90851 10.91524 -2.562201 -1.186491 -0.130875
9.80101 2.82381 4.11070 0.179586 0.792055 0.515694
-0.20949 7.27760 3.91239 -2.493675 -0.817308 -0.198498
4.67950 1.77328 3.86412 0.068405 -1.036252 0.564824
4.28298 3.05963 5.09180 0.812270 -0.202233 -1.791844
5.01587 1.78998 11.10517 0.290355 1.132625 0.635359
4.56153 3.54436 11.64193 0.435726 -0.847848 -0.093208
9.84937 1.76574 4.34240 -0.277092 -0.548009 -0.154422
9.38112 3.32670 5.03403 0.114191 -0.308818 -0.858027
9.49547 6.55566 3.88391 0.132376 1.371118 -0.087024
9.04187 8.34341 4.27981 0.801468 -0.535157 0.915494
-----------------------------------------------------------------------------------
total drift: 0.036232 0.016387 -0.000647
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -780.7106893169 eV
energy without entropy= -780.8167814240 energy(sigma->0) = -780.74605335
d Force = 0.5220234E+00[-0.631E+00, 0.168E+01] d Energy = 0.5848734E+00-0.628E-01
d Force = 0.5844340E+01[ 0.111E+01, 0.106E+02] d Ewald = 0.7626116E+01-0.178E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 7062 0
maximum distance moved by ions : 0.17E-01
--------------------------------------- Ionic step 11 -------------------------------------------
--------------------------------------------
Iteration 11( 1) number of electron 511.9999778 magnetization
--------------------------------------------
Iteration 11( 2) number of electron 511.9999778 magnetization
--------------------------------------------
Iteration 11( 3) number of electron 511.9999777 magnetization
--------------------------------------------
Iteration 11( 4) number of electron 511.9999778 magnetization
--------------------------------------------
Iteration 11( 5) number of electron 511.9999778 magnetization
--------------------------------------------
Iteration 11( 6) number of electron 511.9999777 magnetization
--------------------------------------------
Iteration 11( 7) number of electron 511.9999777 magnetization
--------------------------------------------
Iteration 11( 8) number of electron 511.9999777 magnetization
--------------------------------------------
Iteration 11( 9) number of electron 511.9999777 magnetization
--------------------------------------------
Iteration 11( 10) number of electron 511.9999777 magnetization
--------------------------------------------
Iteration 11( 11) number of electron 511.9999777 magnetization
--------------------------------------------
Iteration 11( 12) number of electron 511.9999777 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 0.4505035 4.1638522 -3.6625722 -10.4135923 15.0271830 -6.0114099
in kB 0.5485011 5.0696110 -4.4592881 -12.6788511 18.2960318 -7.3190661
external PRESSURE = 0.3862747 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.85 kB
total pressure = 8.23 kB
Total+kin. 8.389 11.530 4.783 -12.466 20.028 -7.017
energy-cutoff : 400.00
volume of cell : 1315.93
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66332 0.63814 1.01876 0.374287 -1.384699 -0.164327
2.50302 0.65024 6.01006 -2.036729 -0.726871 0.765830
3.86609 3.20411 2.55125 0.859413 -0.691952 -1.505186
1.61569 3.01325 4.25953 -0.919735 -0.656699 -0.866782
4.82176 0.61678 7.85642 0.127120 -0.932386 1.683661
2.38547 0.79494 13.05756 1.271875 2.526714 0.808521
4.04260 3.03572 9.39408 2.114231 -0.000688 -0.272567
1.61579 3.05146 11.10073 -0.022075 1.875251 -1.586042
4.45025 5.39046 0.54464 0.184691 0.756088 -0.607904
2.03669 5.53810 5.82633 0.071029 0.403559 -0.009601
3.87923 7.74448 2.19051 -2.490652 0.805161 -2.699041
1.49078 7.70192 4.03538 0.710207 2.349680 -1.919194
4.49923 5.42138 7.58217 0.996551 1.907634 -0.504580
2.10920 5.60996 12.76520 0.117675 -0.472895 1.458553
3.81496 7.97994 9.20028 -1.765274 -1.147371 -1.449597
1.32222 7.94894 10.92731 0.947342 -3.660852 -0.376038
9.60609 0.86109 0.93082 -3.324419 -0.442959 -0.986069
7.23364 0.76960 6.07963 0.374319 2.290115 -3.595291
8.84263 3.16317 2.57379 -0.656646 1.326598 -0.345895
6.54713 3.12454 4.17892 -0.957014 0.159314 1.283397
9.79239 1.00435 7.48115 1.963411 -3.073824 1.665648
7.54206 1.30121 12.88279 0.585598 -0.969266 0.311257
9.05267 3.37699 9.18446 1.736443 -1.272085 -0.100717
6.88331 3.39926 11.02469 -1.118701 -0.287347 0.995218
9.39494 5.48725 0.65344 1.395116 -1.145094 1.369513
6.94621 5.62624 5.65377 -0.084873 -0.800281 0.639398
8.81211 8.05943 2.19379 -1.840182 -1.184029 -1.695656
6.35244 8.01018 3.89421 -2.236192 -2.263729 -1.105730
9.38449 5.78106 7.41645 -2.321581 0.111463 -1.005081
7.25726 5.87178 12.39011 1.493500 3.190244 3.245868
8.79295 8.29621 9.03246 1.406437 3.187197 -2.497966
6.40508 8.40444 10.67634 -1.937915 -1.524689 2.664527
4.18854 4.67130 1.96393 -0.602802 0.141102 0.096418
2.34605 2.18905 5.46543 1.014029 -0.146232 0.520754
4.34955 2.17067 1.32874 -0.395341 1.073142 0.739946
1.57558 4.60458 4.55042 0.811871 1.377435 1.211702
2.28977 2.85765 2.76349 -0.538820 -0.067092 0.953389
1.12669 0.28053 0.69412 2.626221 -0.695008 0.019363
3.71707 5.60185 13.00114 1.145146 -0.474059 0.551088
4.36613 4.54860 8.88239 -0.624513 0.042521 1.009774
2.26794 2.27454 12.30588 0.218491 -1.243429 1.142049
4.71843 2.19398 8.07776 -1.382295 0.946725 1.241919
1.64422 4.67266 11.54987 0.058106 -2.187424 -1.247226
2.46002 2.74825 9.66214 0.433432 0.508002 0.762019
1.45602 0.54707 7.31456 -0.379197 0.039376 -1.311311
3.43469 5.00242 6.46044 -1.112821 -0.161741 -0.994075
3.95188 9.34068 1.82434 0.353848 0.678725 -0.312715
2.16922 7.11766 5.35926 0.773933 -1.609584 0.842575
4.43952 6.99544 0.82999 -1.276617 0.112855 0.204461
1.52871 9.39060 4.19266 0.667762 -0.540120 0.713600
2.26578 7.37720 2.61021 1.600755 0.088814 0.210398
4.88253 7.38432 3.29583 2.416471 0.066014 4.365850
1.09895 4.63833 0.57169 -1.904710 1.055047 -1.085988
3.05910 9.68090 -0.58588 1.617064 0.288195 -0.135114
3.77968 9.54915 8.80693 1.325061 1.439207 -2.844699
1.71277 7.07903 12.28895 -0.884710 1.317626 -1.070060
4.31509 7.02442 7.95177 -0.157766 -0.008785 0.279303
1.51836 9.39268 11.44051 -0.047293 1.295381 -1.056722
2.30737 7.46091 9.64262 -0.464395 0.905920 1.018332
4.77982 7.93180 10.42848 3.749914 -0.075658 2.198481
0.90528 5.54958 6.98591 0.251684 -0.489752 0.393707
3.37063 9.66434 6.18876 -0.035678 0.744242 -1.467020
8.94669 4.78302 2.09033 -0.063198 -1.311819 0.431502
6.98079 2.33398 5.54617 0.664012 -0.775945 0.925015
9.33572 2.42227 1.22558 0.065154 -0.399636 -0.049532
6.80846 4.73297 4.31258 -0.532809 -0.256680 -0.184437
7.29251 2.53940 2.90012 1.898203 0.671453 -1.377341
6.25813 0.62437 0.50970 -1.929943 -0.596970 1.049753
8.76551 5.60139 13.13304 -1.327465 0.210627 -2.118410
9.25596 4.93187 8.82125 0.027049 0.401780 -1.100540
7.50738 2.88324 12.46804 -0.198687 -0.260182 -1.180779
9.37809 2.44817 7.88489 -0.707043 2.950352 0.278233
7.10042 5.02581 11.04764 -0.464319 -0.421037 -0.185265
7.67022 2.83648 9.75998 -0.517257 -0.171237 -1.006071
10.07813 3.06072 10.40526 -0.035831 -0.107514 0.674276
5.92067 10.09811 6.80111 -2.107819 -1.179851 2.958305
8.39175 5.12473 6.15405 2.710037 1.259243 2.514489
8.69122 9.63519 1.68715 0.597728 -0.951784 0.630308
6.90569 7.16874 5.19029 -0.654531 0.770106 0.152965
9.29297 7.06736 0.93727 -0.344749 1.694613 0.690012
6.22806 9.55689 4.24088 0.193403 0.426652 0.640116
7.17636 7.65856 2.58733 3.218197 0.638069 -1.326559
6.00510 5.08651 0.15231 0.249004 -0.366201 -2.763247
9.11177 0.90469 13.22322 -0.741799 0.604969 0.864966
9.23329 9.75801 8.36239 -0.264407 -0.087013 -1.126238
7.15026 7.50850 11.84449 -0.570012 -2.356015 0.498108
8.78883 7.25913 7.84323 0.948834 -2.365879 -1.518948
6.47012 9.87694 11.24932 -0.141700 2.430835 0.549276
7.29279 8.44585 9.39500 -2.130857 -0.443303 -0.944239
9.72248 8.15813 10.28588 1.027940 -1.090038 1.353348
5.97394 5.22598 6.92064 -0.006127 0.467419 -0.638292
8.34596 10.15607 5.72028 0.557040 -0.389958 0.396052
4.78422 2.82464 4.06697 -0.865558 2.094313 0.223923
5.13484 2.90091 10.93208 -0.847589 -1.404867 -1.459420
9.81773 2.84445 4.12335 2.702936 -3.561984 -5.347907
-0.22240 7.29570 3.91603 2.920197 -4.995141 -4.886004
4.73723 1.80549 3.87275 -0.187374 -2.801166 0.496189
4.30053 3.12229 5.02539 0.360427 -0.316451 -0.567008
5.03272 1.80610 11.15974 0.140508 0.705308 0.485901
4.62137 3.52369 11.63433 -0.626582 0.252624 1.112363
9.86243 1.74030 4.33571 -0.211689 0.615529 -0.498228
9.39090 3.23041 4.89362 -2.888275 2.858751 5.178455
9.52220 6.58117 3.81895 -0.031792 0.808775 0.149906
9.16887 8.23791 4.25517 -4.105635 4.087057 5.470238
-----------------------------------------------------------------------------------
total drift: 0.051703 0.010555 -0.006441
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -779.9778844575 eV
energy without entropy= -780.0774333260 energy(sigma->0) = -780.01106741
d Force =-0.9220042E+00[-0.300E+01, 0.116E+01] d Energy =-0.7328049E+00-0.189E+00
d Force =-0.1083160E+02[-0.170E+02,-0.465E+01] d Ewald =-0.9809321E+01-0.102E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 7704 0
maximum distance moved by ions : 0.16E-01
--------------------------------------- Ionic step 12 -------------------------------------------
--------------------------------------------
Iteration 12( 1) number of electron 511.9999806 magnetization
--------------------------------------------
Iteration 12( 2) number of electron 511.9999807 magnetization
--------------------------------------------
Iteration 12( 3) number of electron 511.9999808 magnetization
--------------------------------------------
Iteration 12( 4) number of electron 511.9999807 magnetization
--------------------------------------------
Iteration 12( 5) number of electron 511.9999807 magnetization
--------------------------------------------
Iteration 12( 6) number of electron 511.9999807 magnetization
--------------------------------------------
Iteration 12( 7) number of electron 511.9999807 magnetization
--------------------------------------------
Iteration 12( 8) number of electron 511.9999807 magnetization
--------------------------------------------
Iteration 12( 9) number of electron 511.9999807 magnetization
--------------------------------------------
Iteration 12( 10) number of electron 511.9999807 magnetization
--------------------------------------------
Iteration 12( 11) number of electron 511.9999807 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -3.5535998 -1.1469915 -8.3051799 -7.7086456 7.2193568 -4.1427835
in kB -4.3270232 -1.3966285 -10.1127613 -9.3863943 8.7906141 -5.0444399
external PRESSURE = -5.2788043 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.70 kB
total pressure = 2.42 kB
Total+kin. 3.219 4.739 -0.691 -8.847 10.156 -5.482
energy-cutoff : 400.00
volume of cell : 1315.80
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65529 0.63942 1.02707 0.515053 -1.310529 -0.493670
2.49981 0.65097 5.99537 -2.093521 -0.791929 0.863388
3.87031 3.20443 2.55094 0.946463 -1.296810 -1.079911
1.62477 3.02388 4.25078 -1.116195 -0.313551 0.039730
4.82569 0.62275 7.85329 -0.858780 -1.355727 1.372020
2.38899 0.81731 13.06247 0.453055 0.770540 -0.002436
4.03857 3.05282 9.39377 2.137431 -0.604865 -0.245846
1.61437 3.04624 11.11254 0.124959 2.227118 -2.021125
4.45966 5.39019 0.53635 -0.078270 0.947555 0.444549
2.01917 5.54435 5.82956 1.090239 0.066764 -0.200889
3.88381 7.75522 2.18425 -2.882355 0.764826 -2.582290
1.50187 7.69719 4.03853 0.420483 1.932826 -2.012217
4.49193 5.41416 7.57098 1.144590 2.211827 -0.947608
2.11090 5.61466 12.78254 0.084669 -0.083866 0.700247
3.81765 7.98392 9.20378 -1.949444 -1.640606 -2.122547
1.34558 7.93839 10.92510 -0.552539 -3.402653 -0.951459
9.60858 0.85327 0.93752 -3.561468 0.010026 -1.129190
7.22511 0.76624 6.08535 0.789406 2.314957 -4.163432
8.84980 3.17337 2.57842 -0.824939 1.007429 -0.527710
6.55406 3.12007 4.16950 -1.451318 0.106098 1.278736
9.79194 0.99632 7.48080 2.020289 -2.220234 2.139518
7.54672 1.31000 12.89426 -0.167107 -1.423098 0.545112
9.05339 3.37461 9.18404 2.031898 -0.686777 -0.032048
6.89191 3.39847 11.00125 -1.515030 -0.484346 1.659637
9.38899 5.48647 0.64108 1.142402 -0.530286 2.061432
6.93829 5.60936 5.65027 0.539348 -0.236232 0.441338
8.80645 8.06289 2.18063 -1.833590 -0.776062 -0.857481
6.34473 8.00249 3.89780 -1.750492 -2.679847 -1.706495
9.38981 5.78696 7.42142 -2.060545 0.060368 -1.498356
7.26033 5.86649 12.38528 1.187894 3.670246 3.777574
8.79876 8.29692 9.03076 1.363551 2.953334 -2.506532
6.41205 8.39487 10.68345 -1.796337 -0.825455 2.217340
4.18897 4.66742 1.98783 -0.385155 0.846630 -0.841410
2.34431 2.18153 5.45518 1.014127 0.106852 0.376921
4.34928 2.16875 1.33365 -0.570094 1.299659 0.653007
1.57443 4.62092 4.55913 0.733733 0.835369 0.761611
2.28951 2.85820 2.78081 -0.129509 -0.028235 0.249935
1.13595 0.28932 0.71410 2.620680 -0.665405 -0.272140
3.73038 5.59987 12.99332 0.639506 -0.503642 0.551247
4.35607 4.54864 8.86307 -0.559349 -0.121300 1.517093
2.27404 2.27067 12.30932 0.167826 -0.810049 1.048141
4.71442 2.19176 8.07799 -1.372613 1.254853 1.384186
1.62025 4.68524 11.55351 0.279064 -2.283563 -0.913181
2.47140 2.72898 9.66541 -0.032480 0.660215 1.056228
1.45562 0.54549 7.30690 -0.567905 0.076805 -1.217576
3.42239 4.98281 6.46257 -1.073233 -0.074442 -1.101582
3.96473 9.35778 1.82635 0.176409 0.231952 0.042950
2.16044 7.11409 5.39184 0.661754 -0.898647 0.061390
4.43657 7.00413 0.83907 -1.080019 -0.442432 -0.225871
1.51794 9.37589 4.19226 0.789431 -0.326460 0.662975
2.25530 7.36105 2.58316 1.675981 0.346514 0.663346
4.85073 7.38026 3.31367 2.940500 0.166694 4.559740
1.08137 4.63616 0.57908 -1.547862 1.073255 -1.279595
3.05004 9.68474 -0.58902 2.003499 0.267568 0.073227
3.80251 9.54155 8.80483 1.259319 1.751350 -3.037114
1.71655 7.09630 12.27212 -0.439975 0.032349 -0.052690
4.31631 7.01517 7.93653 -0.352934 0.382503 0.744793
1.49691 9.37883 11.42633 0.429735 3.181499 0.290162
2.29581 7.48213 9.64125 0.103857 0.643828 0.505767
4.75827 7.93089 10.43782 4.397094 -0.148397 2.588565
0.92185 5.55704 6.97562 -1.109862 -0.595200 1.492925
3.36205 9.66551 6.16363 0.593718 0.905976 -0.787270
8.95508 4.79610 2.10061 -0.054382 -1.218277 0.137775
6.98377 2.32411 5.51625 0.809147 -1.020446 1.530171
9.33154 2.43295 1.21732 0.064541 -0.703837 -0.021637
6.80731 4.72053 4.29287 -0.459880 0.384726 0.295525
7.27650 2.54978 2.89177 2.578606 0.547947 -1.915911
6.24414 0.62353 0.53055 -1.346132 -0.501344 0.446544
8.74191 5.59902 13.14048 -0.888704 0.172763 -1.988840
9.23815 4.93498 8.80930 0.106886 0.035966 -0.693268
7.52136 2.87568 12.46588 -0.441914 0.292707 -1.708348
9.36687 2.45941 7.89964 -0.216111 1.616491 -0.459543
7.09981 5.03437 11.06030 -0.534006 -1.131538 -0.982257
7.67579 2.82456 9.74176 -0.882205 -0.104849 -0.677468
10.08209 3.07229 10.40848 -0.226973 -0.159130 0.630003
5.89708 10.09706 6.78674 -1.678205 -1.228008 3.008912
8.39831 5.11686 6.15584 2.408506 1.356744 2.328844
8.69799 9.64574 1.70146 0.518115 -0.853819 0.427215
6.93465 7.18108 5.19807 -0.903738 0.070892 0.117659
9.30185 7.08663 0.93484 -0.238171 0.829359 0.254481
6.23706 9.54514 4.23970 0.155785 0.702981 0.770721
7.18586 7.65212 2.57314 2.280950 0.686902 -0.716441
6.00135 5.07348 0.14590 0.398257 -0.332225 -2.791043
9.09897 0.89465 13.21654 -0.048642 0.635282 1.374067
9.23184 9.73878 8.36246 -0.089290 0.651447 -1.653134
7.16458 7.51649 11.85578 -0.631962 -2.548981 0.469339
8.79116 7.25043 7.85969 0.949420 -2.456655 -1.889674
6.45988 9.88094 11.26279 -0.165896 1.938893 0.328784
7.30454 8.45106 9.38624 -3.153452 -0.414355 -0.179282
9.71307 8.15722 10.27323 2.198506 -1.213217 2.172788
5.99421 5.23859 6.94070 -0.391578 0.312314 -0.688130
8.34825 10.17035 5.72006 0.139010 -0.449145 0.313955
4.79087 2.81306 4.07827 0.114053 -1.324197 -2.933063
5.11407 2.88277 10.93683 -0.124385 -0.114283 -1.122057
9.84164 2.84917 4.11665 -0.223147 -1.707234 -0.943475
-0.23249 7.30215 3.90285 -0.748635 1.423427 -0.018118
4.76632 1.70720 3.91261 -0.174659 0.135567 0.804478
4.32609 3.13251 4.94051 -0.981875 0.468067 2.171374
5.06492 1.81644 11.19956 -0.043781 0.058491 0.415285
4.65164 3.51633 11.68592 -0.456021 -0.002560 0.651440
9.89437 1.73294 4.33324 -0.264532 0.942946 -0.561353
9.30620 3.25354 4.95517 -0.205402 0.597968 0.727853
9.54274 6.63813 3.75262 -0.444123 -1.078178 0.528252
9.12267 8.31574 4.44048 0.580512 -0.848071 0.022077
-----------------------------------------------------------------------------------
total drift: 0.049536 -0.001332 -0.000338
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -780.9092245594 eV
energy without entropy= -780.9977755018 energy(sigma->0) = -780.93874154
d Force = 0.1065398E+01[-0.896E+00, 0.303E+01] d Energy = 0.9313401E+00 0.134E+00
d Force = 0.2829095E+02[ 0.226E+02, 0.340E+02] d Ewald = 0.2872645E+02-0.436E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 8346 0
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 13 -------------------------------------------
RANDOM_SEED = 737774777 8988 0
--------------------------------------- Ionic step 14 -------------------------------------------
RANDOM_SEED = 737774777 9630 0
--------------------------------------- Ionic step 15 -------------------------------------------
RANDOM_SEED = 737774777 10272 0
--------------------------------------- Ionic step 16 -------------------------------------------
RANDOM_SEED = 737774777 10914 0
--------------------------------------- Ionic step 17 -------------------------------------------
RANDOM_SEED = 737774777 11556 0
--------------------------------------- Ionic step 18 -------------------------------------------
RANDOM_SEED = 737774777 12198 0
--------------------------------------- Ionic step 19 -------------------------------------------
RANDOM_SEED = 737774777 12840 0
--------------------------------------- Ionic step 20 -------------------------------------------
RANDOM_SEED = 737774777 13482 0
--------------------------------------- Ionic step 21 -------------------------------------------
RANDOM_SEED = 737774777 14124 0
--------------------------------------- Ionic step 22 -------------------------------------------
--------------------------------------------
Iteration 22( 1) number of electron 511.9999807 magnetization
--------------------------------------------
Iteration 22( 2) number of electron 511.9999807 magnetization
--------------------------------------------
Iteration 22( 3) number of electron 511.9999807 magnetization
--------------------------------------------
Iteration 22( 4) number of electron 512.0000174 magnetization
--------------------------------------------
Iteration 22( 5) number of electron 512.0000176 magnetization
--------------------------------------------
Iteration 22( 6) number of electron 512.0000180 magnetization
--------------------------------------------
Iteration 22( 7) number of electron 512.0000179 magnetization
--------------------------------------------
Iteration 22( 8) number of electron 512.0000179 magnetization
--------------------------------------------
Iteration 22( 9) number of electron 512.0000179 magnetization
--------------------------------------------
Iteration 22( 10) number of electron 512.0000179 magnetization
--------------------------------------------
Iteration 22( 11) number of electron 512.0000178 magnetization
--------------------------------------------
Iteration 22( 12) number of electron 512.0000178 magnetization
--------------------------------------------
Iteration 22( 13) number of electron 512.0000178 magnetization
--------------------------------------------
Iteration 22( 14) number of electron 512.0000178 magnetization
--------------------------------------------
Iteration 22( 15) number of electron 512.0000178 magnetization
--------------------------------------------
Iteration 22( 16) number of electron 512.0000178 magnetization
--------------------------------------------
Iteration 22( 17) number of electron 512.0000178 magnetization
--------------------------------------------
Iteration 22( 18) number of electron 512.0000178 magnetization
--------------------------------------------
Iteration 22( 19) number of electron 512.0000178 magnetization
--------------------------------------------
Iteration 22( 20) number of electron 512.0000178 magnetization
--------------------------------------------
Iteration 22( 21) number of electron 512.0000178 magnetization
--------------------------------------------
Iteration 22( 22) number of electron 512.0000178 magnetization
--------------------------------------------
Iteration 22( 23) number of electron 512.0000178 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -8.9555346 -3.7310140 -20.4274526 -6.0648300 13.3543546 -4.5550185
in kB -10.9051550 -4.5432560 -24.8745101 -7.3851439 16.2615983 -5.5466463
external PRESSURE = -13.4409737 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.83 kB
total pressure = -5.61 kB
Total+kin. -3.101 2.294 -16.012 -7.088 17.240 -5.531
energy-cutoff : 400.00
volume of cell : 1315.74
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64960 0.67147 1.04126 1.851665 0.780739 3.530394
2.38003 0.64562 5.87492 0.746839 1.685334 1.945170
3.88300 3.16096 2.57549 0.203986 1.822822 -1.115669
1.60920 3.12319 4.23544 -1.930144 -2.733667 -0.285649
4.70301 0.66377 7.80847 2.120369 0.144130 -0.957637
2.47752 0.89114 13.10033 -1.465894 -0.972737 0.454355
4.07486 3.06805 9.43398 -0.688748 0.311559 1.090597
1.63064 3.12646 11.05524 -2.042035 -1.907453 -1.304170
4.51368 5.33457 0.54794 -1.654736 2.024560 -1.541278
1.98925 5.52691 5.85666 -1.527889 0.904885 2.237583
3.87166 7.75808 2.04866 0.926392 1.234934 3.459744
1.56083 7.63230 3.99603 -1.141200 0.843504 -0.540228
4.49098 5.40159 7.50393 -1.048643 0.774022 1.659614
2.13188 5.59192 12.82680 0.717039 -0.271100 -1.026059
3.81036 7.97360 9.12837 2.831702 0.894833 2.246343
1.35573 7.91254 10.92038 -0.648002 0.911522 1.077130
9.57796 0.81129 0.92530 2.403453 0.096106 -0.394160
7.23299 0.75406 6.01996 -0.515449 -1.577274 1.292160
8.89959 3.24565 2.51509 0.914078 0.348079 -0.637794
6.58934 3.02465 4.16941 0.336864 0.195872 -1.136282
9.87517 1.00155 7.50215 -0.357043 2.467619 -2.215810
7.50782 1.32380 12.99785 1.400884 0.961455 0.050164
9.10698 3.39553 9.18569 -1.971174 -2.516689 -0.998228
6.85850 3.36337 10.94885 -0.682946 -1.280957 0.874966
9.39488 5.52940 0.67069 0.500944 1.779086 1.080985
6.97532 5.47917 5.66199 0.076612 3.654604 0.198829
8.85547 8.06303 2.11834 -0.781111 -0.845052 -0.269054
6.31872 7.91524 3.83126 1.136371 -0.310828 -0.402229
9.36416 5.78648 7.34880 -1.334615 -1.336510 2.943045
7.29889 5.97551 12.38253 0.589091 -3.602346 0.796651
8.72863 8.38259 8.89621 -0.233508 -0.398267 1.132685
6.35196 8.35511 10.83940 1.526691 2.793364 -0.988476
4.09343 4.79214 1.96737 -0.107549 -3.133635 2.154043
2.37938 2.20595 5.37436 0.135013 0.196338 -0.020673
4.23663 2.20831 1.35183 0.642037 -0.226087 -0.918152
1.45313 4.69818 4.58104 0.507628 0.126790 0.356183
2.29438 2.90361 2.76804 -0.451966 0.669788 0.744502
1.26982 0.28182 0.82905 -0.789242 -0.013183 -0.312650
3.78061 5.59714 12.98847 -1.300956 -0.943943 0.272167
4.21469 4.57212 8.85322 0.146745 0.801224 0.714444
2.14693 2.16657 12.20283 0.857758 1.264739 1.488545
4.60944 2.28312 8.14174 0.112473 -2.342559 -1.196765
1.62757 4.63947 11.51969 1.007926 1.746053 1.610275
2.44456 2.68862 9.70664 1.380790 1.006842 -0.354443
1.39719 0.55922 7.13990 0.542732 -0.024034 0.179276
3.30071 4.89457 6.50100 1.662850 0.027130 -0.516509
4.06019 9.43435 1.90792 -0.454561 -1.556129 -0.529619
2.18373 7.06793 5.39737 0.554454 -0.549705 -0.176500
4.38913 6.99171 0.75800 0.093457 -0.382095 -0.562988
1.49155 9.24499 4.24938 0.098911 -0.424132 -2.108125
2.34543 7.35914 2.57808 0.711566 0.076747 0.052913
4.86868 7.30444 3.45542 -1.523304 0.724573 -1.648556
1.04148 4.78840 0.59870 -0.354810 -0.693564 -0.976582
3.17242 9.75925 -0.52868 -1.993169 -1.214795 -3.492827
3.91282 9.53506 8.65639 0.043645 -0.385949 -0.116453
1.70175 7.06253 12.33408 -0.517627 1.280003 -2.175346
4.23288 6.98303 7.96278 0.515204 -0.959482 -0.990501
1.45048 9.48268 11.43551 0.662640 -1.947916 -0.296749
2.33545 7.73318 9.59531 -1.911817 -0.841760 1.645219
4.86225 7.84957 10.63466 -2.484993 -0.250394 -2.644953
0.92402 5.53458 7.18618 2.835978 -0.212433 -2.450792
3.33923 9.83081 5.96529 0.394012 0.662382 0.264512
9.07598 4.90034 2.18569 -0.335352 -1.206041 -1.093623
7.10032 2.30514 5.58137 -0.355787 1.254082 -0.882843
9.27218 2.35497 1.17224 0.367981 1.892468 0.396197
6.86137 4.73046 4.23466 -1.043779 -2.241577 0.603908
7.43510 2.58969 2.73708 -2.739445 0.929481 2.439597
6.20731 0.64446 0.67476 1.206539 0.187197 -0.969084
8.69122 5.63928 13.18610 0.581977 0.324599 -0.449446
9.17432 4.91224 8.76568 0.472637 1.150453 -1.168163
7.61111 2.85885 12.34202 -0.557495 -1.759076 0.550677
9.36187 2.47746 7.81373 0.628732 2.096190 1.534400
7.08790 4.95833 11.10065 -0.063715 1.572078 0.284356
7.53691 2.82923 9.57613 1.442382 0.926996 -0.176518
9.98159 3.12845 10.49886 1.657480 0.024605 0.552115
5.80081 9.88431 6.79388 0.035859 1.434209 -1.055501
8.44022 5.13721 6.21961 0.493118 -0.314026 -0.641503
8.76920 9.66303 1.73019 0.174405 -1.114087 0.868579
7.02349 7.19293 5.16801 -1.245735 -2.090123 0.358070
9.43826 7.24254 0.76172 -1.084895 -1.043821 1.503464
6.21004 9.55811 4.12546 1.024403 -0.666222 0.758925
7.30119 7.57438 2.50282 -0.291407 0.728201 0.328598
5.89754 5.00559 -0.11049 0.953745 -0.240035 -0.072630
8.63731 10.49789 12.75366 -2.210743 -0.068366 -0.586418
9.21514 9.71521 8.12885 -0.226781 -2.961311 4.477257
7.19671 7.43880 11.87529 -0.231156 2.038976 -0.359142
8.78765 7.15183 7.86637 -0.687922 1.832440 -0.327780
6.40970 9.96302 11.37454 -0.547101 -2.221995 -0.964164
7.13795 8.48833 9.37056 0.951400 -0.426788 0.751808
9.77730 8.07269 10.16267 -0.140013 0.060167 -0.266674
6.02224 5.24173 7.03628 0.410220 0.014148 -2.356040
8.34273 10.18673 5.86394 -2.205362 -1.324158 -2.565315
4.76329 2.72674 4.11033 0.734939 -0.046671 -0.137855
5.05205 2.83601 11.01721 0.353115 1.427010 -1.676957
9.83461 2.80149 4.03855 2.829567 -0.678279 -5.004973
9.69471 7.72941 3.75044 2.185868 -4.335744 -3.653394
4.55867 1.64851 4.33440 0.219877 0.604053 -0.356705
4.31685 3.29636 4.93171 0.200349 0.089866 0.248695
4.82581 1.82820 11.30772 0.211392 -0.624106 0.616674
4.68524 3.60094 11.69919 -0.577930 -0.047482 0.575269
9.78061 1.71979 4.01124 0.245754 -0.480891 0.245036
9.44773 3.17110 4.85723 -2.489639 1.865837 4.505790
9.31434 6.73220 4.08730 0.470919 0.378167 -0.557422
9.24323 8.36130 4.34705 -2.099719 3.720180 3.491682
-----------------------------------------------------------------------------------
total drift: -0.005648 0.017564 0.019528
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -779.5981502378 eV
energy without entropy= -779.6441734154 energy(sigma->0) = -779.61349130
d Force =-0.9575423E+00[-0.172E+02, 0.152E+02] d Energy =-0.1311074E+01 0.354E+00
d Force = 0.6979783E+02[ 0.332E+02, 0.106E+03] d Ewald = 0.6901984E+02 0.778E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 14766 0
maximum distance moved by ions : 0.15E-01
--------------------------------------- Ionic step 23 -------------------------------------------
RANDOM_SEED = 737774777 15408 0
--------------------------------------- Ionic step 24 -------------------------------------------
--------------------------------------------
Iteration 24( 1) number of electron 512.0000178 magnetization
--------------------------------------------
Iteration 24( 2) number of electron 512.0000178 magnetization
--------------------------------------------
Iteration 24( 3) number of electron 512.0000178 magnetization
--------------------------------------------
Iteration 24( 4) number of electron 512.0000484 magnetization
--------------------------------------------
Iteration 24( 5) number of electron 512.0000484 magnetization
--------------------------------------------
Iteration 24( 6) number of electron 512.0000484 magnetization
--------------------------------------------
Iteration 24( 7) number of electron 512.0000484 magnetization
--------------------------------------------
Iteration 24( 8) number of electron 512.0000484 magnetization
--------------------------------------------
Iteration 24( 9) number of electron 512.0000484 magnetization
--------------------------------------------
Iteration 24( 10) number of electron 512.0000484 magnetization
--------------------------------------------
Iteration 24( 11) number of electron 512.0000484 magnetization
--------------------------------------------
Iteration 24( 12) number of electron 512.0000484 magnetization
--------------------------------------------
Iteration 24( 13) number of electron 512.0000484 magnetization
--------------------------------------------
Iteration 24( 14) number of electron 512.0000484 magnetization
--------------------------------------------
Iteration 24( 15) number of electron 512.0000484 magnetization
--------------------------------------------
Iteration 24( 16) number of electron 512.0000484 magnetization
--------------------------------------------
Iteration 24( 17) number of electron 512.0000484 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -11.4335754 -5.8738247 -24.5966823 -3.4136095 8.6023238 -3.4663200
in kB -13.9228391 -7.1526458 -29.9517550 -4.1568043 10.4751808 -4.2209908
external PRESSURE = -17.0090800 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 8.27 kB
total pressure = -8.74 kB
Total+kin. -4.834 0.533 -21.928 -3.989 12.705 -3.266
energy-cutoff : 400.00
volume of cell : 1315.72
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69108 0.69806 1.08475 -0.998113 -0.444252 1.575550
2.36022 0.65471 5.85855 1.019230 1.356935 2.008213
3.87823 3.16742 2.57709 0.486016 2.295956 -0.693151
1.59002 3.13280 4.22117 -1.590166 -1.790854 0.715264
4.69642 0.68587 7.79190 2.583380 -1.488879 -0.511542
2.47181 0.88951 13.14475 -1.044701 -0.485613 -1.295203
4.09991 3.04584 9.46614 -1.366085 1.876745 -0.352751
1.62339 3.14106 11.05218 -1.972342 -1.686702 -0.885637
4.49869 5.31976 0.54839 -1.647494 2.556976 -1.632886
1.98992 5.54620 5.87414 -1.321530 -0.278784 2.337063
3.86659 7.77292 2.06316 2.156652 0.160373 1.834721
1.55788 7.60955 3.97803 -0.422717 1.789078 0.373617
4.48743 5.39293 7.51322 -1.328678 1.498544 1.417330
2.14792 5.58056 12.80183 0.295721 0.457993 0.450685
3.83409 7.97035 9.12016 1.732624 0.569521 2.884425
1.34649 7.94628 10.94147 -0.229655 -0.735860 0.281486
9.61281 0.81509 0.92656 0.574425 -0.384991 -1.092905
7.22802 0.74666 6.01464 -0.180801 -0.585800 1.691914
8.89826 3.25036 2.48503 0.802180 -0.200818 -0.763780
6.58824 2.99067 4.15301 0.921091 1.019882 -0.265423
9.87486 1.04134 7.52591 -0.671002 -1.414598 -2.247297
7.48590 1.34072 13.02482 2.082485 -0.697908 -0.530613
9.11486 3.36745 9.17084 -2.500271 -0.156378 -0.642109
6.83641 3.34472 10.97394 -0.266324 -0.774257 0.391084
9.40500 5.55110 0.69997 1.597864 1.438915 -0.526219
7.00695 5.48790 5.67151 -3.198585 3.621871 -0.768023
8.87598 8.03082 2.12306 -0.570744 0.407157 -0.853882
6.35606 7.90557 3.79523 -1.665905 -0.180216 1.370630
9.34488 5.78275 7.37175 -0.387899 -0.025311 1.703170
7.30965 5.98327 12.36441 0.652264 -4.982431 2.526297
8.71886 8.38292 8.89793 -0.733782 -1.062276 0.909831
6.34970 8.37369 10.88421 0.338564 1.786810 -2.981990
4.06887 4.77982 1.95997 -0.089431 -3.135117 2.423155
2.38946 2.22253 5.36991 -0.205015 0.244414 -0.388843
4.23272 2.21954 1.36352 0.829375 -0.645989 -1.344891
1.42969 4.72954 4.58357 0.636406 -0.578681 0.230280
2.30147 2.90907 2.77106 -0.876416 0.549390 0.735933
1.26473 0.27260 0.85938 0.082635 0.020230 -0.489389
3.75886 5.59923 13.00336 -0.499879 -1.124866 0.133225
4.19934 4.60994 8.86628 0.130275 -1.289940 1.897780
2.11654 2.16785 12.19082 1.084412 0.195735 2.544739
4.56747 2.26839 8.14137 0.287629 -1.388800 -0.846698
1.69201 4.65019 11.54620 0.287374 0.375886 0.170305
2.45910 2.70529 9.72674 1.253597 0.879454 -0.486570
1.36807 0.57289 7.12421 1.211827 0.040411 -0.070436
3.31023 4.88732 6.50568 0.902106 0.164634 -0.881306
4.07136 9.41830 1.89467 -0.408863 -0.855962 -0.182870
2.19952 7.04674 5.36891 0.595695 0.216191 -0.238088
4.39634 6.97794 0.75149 -0.291064 0.213511 0.212856
1.45023 9.23359 4.24717 0.436067 -0.231848 -1.824267
2.39229 7.38573 2.60772 -0.586298 -0.293456 -0.221820
4.82489 7.29972 3.41292 0.809683 1.383906 -0.592223
1.05628 4.84215 0.58668 -0.564599 -1.142561 -0.539315
3.18293 9.73561 -0.53200 -0.532961 -0.061149 -1.745078
3.91546 9.51072 8.64233 0.284098 0.854407 -0.956384
1.69543 7.04053 12.35446 -0.894324 2.478639 -2.993468
4.25156 6.98883 7.96640 0.501628 -1.475968 -1.527009
1.48445 9.47872 11.42903 0.528407 -0.626604 0.758075
2.33757 7.77203 9.60680 -1.496054 -0.870985 1.607483
4.86174 7.82034 10.58403 -1.315152 0.168552 -1.815254
0.92591 5.52519 7.20081 2.037167 -0.170707 -2.364276
3.35131 9.86481 5.94052 -0.329182 0.618255 -0.094853
9.09246 4.88891 2.15516 -0.551735 -1.176068 -0.001475
7.13443 2.34780 5.61394 -0.693385 0.387502 -1.228167
9.23359 2.33553 1.14684 0.434218 2.427609 0.358780
6.84323 4.72677 4.25159 -0.971055 -2.623780 0.350724
7.44226 2.59218 2.73827 -2.680516 0.812601 2.145327
6.22107 0.64708 0.70803 1.703730 0.287375 -1.034074
8.73423 5.62952 13.21204 -1.145254 0.453743 -1.507334
9.20119 4.95809 8.76361 0.091863 -1.881494 0.357309
7.60895 2.81890 12.34057 -0.675282 -0.884999 0.313157
9.38798 2.48023 7.78662 -0.241981 4.209625 2.445991
7.04243 4.93509 11.12972 0.356413 1.788292 0.162848
7.48261 2.85976 9.56357 2.323898 0.781156 -0.414888
9.95483 3.12996 10.52795 1.607343 0.260188 -0.127422
5.81764 9.84982 6.76636 -0.925654 1.855150 -0.543863
8.40844 5.17716 6.21455 3.128786 -0.984307 0.626388
8.80764 9.67994 1.72752 -0.093336 -2.559485 1.573397
7.00760 7.17183 5.16460 -1.210818 -1.458457 -0.127780
9.46440 7.24072 0.72309 -1.612110 -0.263618 2.376412
6.24094 9.58428 4.12156 0.804147 -1.756756 -0.206189
7.29143 7.56866 2.52902 1.444367 0.551547 -1.289225
5.86037 4.97579 -0.13394 2.099163 -0.103286 -0.565752
8.62509 10.49535 12.74633 -1.752384 0.111053 0.110663
9.21702 9.68240 8.13190 0.262649 -0.814241 2.833842
7.17147 7.43232 11.88841 0.113290 2.450314 -0.184858
8.75051 7.16787 7.83415 -0.541511 1.521829 -0.293047
6.39665 9.94060 11.37940 -0.310653 -0.621488 0.280719
7.12663 8.48727 9.37131 0.890058 -0.381513 1.392313
9.78240 8.06535 10.12053 0.372007 0.065697 0.615043
5.97987 5.23649 7.00998 1.657521 -0.058088 -2.634705
8.32386 10.18011 5.88932 -1.466029 -1.016295 -2.136945
4.78417 2.71308 4.09611 0.737424 -0.198280 -1.208127
5.05334 2.84593 11.01015 -0.430666 1.038665 0.525650
9.84015 2.80702 3.98494 -1.035023 -0.181141 2.034517
-0.21514 7.34346 3.96378 -1.967685 2.606368 -1.588619
4.50465 1.67369 4.32697 0.227543 0.137554 -0.080260
4.44254 3.34733 4.87503 -0.486502 0.639173 1.221737
4.81360 1.86934 11.43659 0.319044 -0.258455 -0.024692
4.61024 3.59930 11.72592 0.140040 -0.413015 -0.399696
9.80541 1.65333 4.04665 0.205643 1.561012 -0.140407
9.18576 3.18668 4.94879 1.709021 -0.728568 -2.113827
9.35355 6.78938 4.00853 -0.693865 -1.622538 0.723638
9.06248 8.62198 4.24507 1.910529 -1.925777 -0.138336
-----------------------------------------------------------------------------------
total drift: 0.008100 0.006610 -0.002572
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -779.5926624336 eV
energy without entropy= -779.6662841558 energy(sigma->0) = -779.61720301
d Force = 0.2664796E+00[-0.396E+01, 0.449E+01] d Energy =-0.5487804E-02 0.272E+00
d Force =-0.1281864E+02[-0.248E+02,-0.836E+00] d Ewald =-0.1264335E+02-0.175E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 16050 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 25 -------------------------------------------
--------------------------------------------
Iteration 25( 1) number of electron 512.0000118 magnetization
--------------------------------------------
Iteration 25( 2) number of electron 512.0000120 magnetization
--------------------------------------------
Iteration 25( 3) number of electron 512.0000120 magnetization
--------------------------------------------
Iteration 25( 4) number of electron 512.0000120 magnetization
--------------------------------------------
Iteration 25( 5) number of electron 512.0000119 magnetization
--------------------------------------------
Iteration 25( 6) number of electron 512.0000120 magnetization
--------------------------------------------
Iteration 25( 7) number of electron 512.0000120 magnetization
--------------------------------------------
Iteration 25( 8) number of electron 512.0000120 magnetization
--------------------------------------------
Iteration 25( 9) number of electron 512.0000120 magnetization
--------------------------------------------
Iteration 25( 10) number of electron 512.0000120 magnetization
--------------------------------------------
Iteration 25( 11) 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 -12.7185088 -7.5748894 -23.0839150 -3.7545296 6.7480293 -4.0935604
in kB -15.4890134 -9.2249464 -28.1123418 -4.5723882 8.2179693 -4.9852709
external PRESSURE = -17.6087672 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 8.07 kB
total pressure = -9.54 kB
Total+kin. -7.246 -1.217 -20.163 -4.116 10.293 -4.209
energy-cutoff : 400.00
volume of cell : 1315.60
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70912 0.70746 1.11017 -1.952266 -0.684396 0.618637
2.35258 0.66082 5.85938 1.031589 0.972231 1.366346
3.87608 3.17707 2.58425 0.818096 2.242810 -0.564911
1.57920 3.13281 4.21758 -1.286957 -1.158314 1.040803
4.69812 0.69177 7.78603 2.540622 -2.090713 -0.555044
2.46465 0.89414 13.16244 -0.563360 -0.620160 -2.155389
4.11489 3.04240 9.48691 -1.856505 1.848330 -1.411780
1.61301 3.14211 11.05309 -1.741797 -1.346901 -0.781779
4.48711 5.31952 0.54758 -1.322161 2.502306 -1.367426
1.98299 5.55387 5.89424 -0.957967 -0.419486 1.633434
3.86410 7.78202 2.07354 2.479249 -0.497433 1.098300
1.55005 7.59869 3.96944 -0.002906 2.034329 0.725595
4.47394 5.38458 7.52153 -0.634906 1.742461 0.953946
2.15414 5.57234 12.79223 0.157499 1.680518 0.897624
3.85153 7.97059 9.12026 0.456162 0.398245 3.003381
1.33892 7.96157 10.95523 0.148329 -1.423140 -0.202347
9.62827 0.81027 0.92755 -0.479220 0.031270 -1.081279
7.22095 0.74308 6.01197 -0.048999 -0.054689 1.647517
8.89514 3.25291 2.47456 0.589088 -0.603123 -0.762409
6.59078 2.98177 4.13924 0.918385 1.308659 0.457016
9.87215 1.04960 7.53058 -1.029995 -2.513060 -1.999332
7.47809 1.34852 13.03508 2.237539 -1.687944 -0.604799
9.11358 3.35599 9.16071 -2.639295 0.719969 -0.001288
6.81880 3.34043 10.98776 0.247991 -0.792476 0.084645
9.40999 5.57033 0.71211 1.939346 0.748302 -1.300525
7.01774 5.49565 5.67229 -4.240342 3.291401 -1.045921
8.88357 8.01097 2.12689 -0.524387 0.985554 -0.726657
6.37480 7.90128 3.77921 -2.777247 -0.195943 2.440969
9.33896 5.78562 7.38161 0.169857 0.381852 1.210814
7.31381 5.98074 12.36499 0.502083 -4.379795 2.479999
8.71701 8.38623 8.90509 -0.868372 -1.720685 0.709667
6.35117 8.38523 10.90067 -0.829457 1.205135 -4.130310
4.05744 4.76638 1.96162 0.045003 -2.720465 2.147108
2.39572 2.22978 5.37188 -0.441033 0.251322 -0.543057
4.23250 2.23158 1.36725 0.951408 -1.071417 -1.430891
1.42385 4.74700 4.58811 0.640826 -1.101683 0.133444
2.30932 2.91255 2.77494 -1.264628 0.454754 0.825418
1.26607 0.26369 0.87120 0.274701 0.068238 -0.403547
3.75618 5.59135 13.00977 -0.416295 -1.108163 -0.002678
4.19593 4.61733 8.87615 0.143959 -1.809578 2.215544
2.11027 2.17108 12.18795 1.070095 -0.091103 2.890020
4.54708 2.25080 8.13965 0.259470 -0.419182 -0.245789
1.72757 4.65512 11.55913 -0.149937 -0.577817 -0.737430
2.46455 2.71414 9.73612 1.251741 0.856301 -0.475976
1.35839 0.57767 7.11894 1.126930 0.040713 0.049775
3.31663 4.88550 6.49715 0.626925 0.161156 -0.855153
4.07502 9.39785 1.88870 -0.322551 -0.030712 -0.151152
2.21315 7.04094 5.35091 0.515551 0.242137 -0.083839
4.39883 6.97471 0.75825 -0.364280 0.245886 0.255337
1.43064 9.22879 4.23836 0.675452 0.217997 -1.335039
2.41236 7.39499 2.61933 -1.337018 -0.460409 -0.227167
4.80947 7.30220 3.38479 1.812217 1.443483 0.139643
1.06248 4.86867 0.57478 -0.761190 -1.301668 -0.173560
3.18776 9.72538 -0.54288 0.073128 0.478654 -0.907374
3.92079 9.50749 8.62969 0.314209 0.887041 -0.982751
1.69316 7.04862 12.34984 -0.777571 1.947868 -2.701131
4.26398 6.98395 7.96747 0.358428 -1.440546 -1.545817
1.50717 9.47366 11.42649 0.404956 0.355088 1.324735
2.32962 7.78540 9.62469 -0.543388 -0.825615 1.038934
4.84632 7.80711 10.54889 -0.110429 0.512250 -1.116620
0.93284 5.51368 7.19382 1.277608 -0.094776 -1.818867
3.35048 9.88845 5.93219 -0.340148 0.452406 -0.132920
9.09818 4.87276 2.13597 -0.625787 -0.857313 0.371935
7.14696 2.36514 5.62507 -0.766246 -0.051183 -1.391655
9.21535 2.34394 1.13089 0.649477 1.693184 0.261529
6.83195 4.72254 4.25746 -0.802463 -2.609235 0.275917
7.43127 2.59568 2.74314 -2.083871 0.788515 1.670428
6.23558 0.65160 0.72237 1.485575 0.267104 -0.867401
8.75440 5.62687 13.21247 -1.582907 0.585230 -1.685336
9.22559 4.97255 8.76384 -0.062772 -2.662256 0.862143
7.60631 2.79058 12.34394 -0.811566 0.006061 -0.237540
9.38998 2.48774 7.78768 -0.273912 4.029163 2.196869
7.02314 4.92099 11.14019 0.618839 2.271132 0.297355
7.45799 2.87878 9.55368 2.458815 0.715707 -0.205864
9.94402 3.13294 10.53938 1.433605 0.314804 -0.456769
5.82425 9.83823 6.75514 -1.245066 1.890414 -0.369304
8.40379 5.19828 6.21972 3.771787 -1.311814 0.824560
8.82893 9.67455 1.73331 -0.169720 -2.663629 1.462779
7.00542 7.15431 5.16800 -1.306890 -0.903919 -0.565374
9.47042 7.23378 0.71565 -1.749087 0.298995 2.618810
6.25954 9.58613 4.11682 0.667454 -1.987987 -0.474128
7.28910 7.56904 2.53832 2.157127 0.299328 -2.216455
5.84729 4.95305 -0.14608 2.150656 0.108107 -0.480389
8.61316 10.49269 12.74401 -1.334098 0.140233 0.467025
9.21216 9.66839 8.14409 0.581357 0.570162 1.726237
7.15298 7.45049 11.88962 0.625746 0.945400 0.615582
8.73812 7.17820 7.81089 -0.489567 1.664982 0.026430
6.39049 9.92668 11.38018 -0.246885 0.355063 0.817621
7.12403 8.49433 9.36716 0.754961 -0.393113 1.648346
9.79147 8.06753 10.09916 0.269460 0.000362 0.958222
5.96545 5.23016 6.98759 1.476189 -0.055783 -2.375141
8.30863 10.16274 5.89522 -0.856341 -0.752208 -1.724144
4.80169 2.70178 4.09118 0.010498 1.863203 0.024426
5.05004 2.86675 11.01022 -0.636305 -0.424571 1.556451
9.84060 2.80572 3.96709 -1.087581 1.697892 1.814867
-0.21225 7.35507 3.97392 -4.089443 0.077040 -0.845647
4.50064 1.68815 4.30940 0.006018 -0.421599 0.286676
4.49426 3.43077 4.90351 0.019027 -0.920092 -0.374915
4.83098 1.87239 11.49954 0.431936 0.561548 -0.696702
4.55623 3.57490 11.72728 0.268632 -0.063462 -0.339763
9.84012 1.73001 4.02793 0.121035 -0.727068 -0.096138
9.15059 3.14336 4.90675 1.785990 -0.476816 -1.869400
9.31581 6.69179 4.00857 0.530289 1.651896 0.103509
9.00108 8.73463 4.24690 2.492372 -2.943377 -0.452002
-----------------------------------------------------------------------------------
total drift: 0.020172 0.037377 -0.009654
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -779.2142033657 eV
energy without entropy= -779.3062576258 energy(sigma->0) = -779.24488812
d Force =-0.3528289E+00[-0.137E+01, 0.663E+00] d Energy =-0.3784591E+00 0.256E-01
d Force =-0.7720057E+01[-0.114E+02,-0.407E+01] d Ewald =-0.7195925E+01-0.524E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 16692 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 26 -------------------------------------------
RANDOM_SEED = 737774777 17334 0
--------------------------------------- Ionic step 27 -------------------------------------------
RANDOM_SEED = 737774777 17976 0
--------------------------------------- Ionic step 28 -------------------------------------------
RANDOM_SEED = 737774777 18618 0
--------------------------------------- Ionic step 29 -------------------------------------------
RANDOM_SEED = 737774777 19260 0
--------------------------------------- Ionic step 30 -------------------------------------------
RANDOM_SEED = 737774777 19902 0
--------------------------------------- Ionic step 31 -------------------------------------------
RANDOM_SEED = 737774777 20544 0
--------------------------------------- Ionic step 32 -------------------------------------------
RANDOM_SEED = 737774777 21186 0
--------------------------------------- Ionic step 33 -------------------------------------------
RANDOM_SEED = 737774777 21828 0
--------------------------------------- Ionic step 34 -------------------------------------------
--------------------------------------------
Iteration 34( 1) number of electron 512.0000120 magnetization
--------------------------------------------
Iteration 34( 2) number of electron 512.0000120 magnetization
--------------------------------------------
Iteration 34( 3) number of electron 512.0000120 magnetization
--------------------------------------------
Iteration 34( 4) number of electron 512.0000290 magnetization
--------------------------------------------
Iteration 34( 5) number of electron 512.0000292 magnetization
--------------------------------------------
Iteration 34( 6) number of electron 512.0000290 magnetization
--------------------------------------------
Iteration 34( 7) number of electron 512.0000290 magnetization
--------------------------------------------
Iteration 34( 8) number of electron 512.0000290 magnetization
--------------------------------------------
Iteration 34( 9) number of electron 512.0000290 magnetization
--------------------------------------------
Iteration 34( 10) number of electron 512.0000290 magnetization
--------------------------------------------
Iteration 34( 11) number of electron 512.0000291 magnetization
--------------------------------------------
Iteration 34( 12) number of electron 512.0000291 magnetization
--------------------------------------------
Iteration 34( 13) number of electron 512.0000291 magnetization
--------------------------------------------
Iteration 34( 14) number of electron 512.0000290 magnetization
--------------------------------------------
Iteration 34( 15) number of electron 512.0000290 magnetization
--------------------------------------------
Iteration 34( 16) number of electron 512.0000291 magnetization
--------------------------------------------
Iteration 34( 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 -0.1117710 16.8655329 -12.3922036 -2.1646359 23.2030398 -9.7546012
in kB -0.1362424 20.5581032 -15.1053751 -2.6385651 28.2831553 -11.8902913
external PRESSURE = 1.7721619 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.89 kB
total pressure = 8.66 kB
Total+kin. 6.410 28.110 -8.534 -2.085 29.866 -12.188
energy-cutoff : 400.00
volume of cell : 1314.40
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69832 0.73306 1.14905 0.607511 -2.265216 -1.703172
2.37769 0.65556 5.86118 -1.206972 1.785358 -0.033278
3.88795 3.20183 2.61397 1.059693 -1.058357 -0.191910
1.53360 3.16152 4.25428 1.032880 -3.653064 -0.178011
4.80249 0.71811 7.74307 -2.639694 -0.994001 -0.008656
2.44917 0.89715 13.13796 2.872971 0.966788 1.015334
4.12367 3.10295 9.55034 -1.514097 -0.287664 0.376641
1.51522 3.10993 11.04770 0.540004 -1.732100 1.287595
4.41351 5.42761 0.53499 1.548488 -2.618298 1.390881
1.93301 5.56755 5.92085 2.473593 0.518298 0.141918
3.92983 7.77316 2.11098 -0.908409 0.306575 3.407579
1.52899 7.61761 4.00639 -1.724429 2.271564 -1.375465
4.41631 5.42252 7.53643 1.291079 -1.009859 1.558465
2.21787 5.67298 12.70885 -3.341459 -2.185473 0.054800
3.91291 7.97945 9.13861 -0.441551 -0.745112 -0.088560
1.37511 8.00022 10.98519 1.181107 -0.004288 -3.291968
9.65973 0.79544 0.94509 -0.387180 -1.614295 0.796873
7.17789 0.75791 5.97032 2.105154 -0.048440 -0.172037
8.85262 3.20309 2.44138 -0.018858 1.007656 -1.308954
6.67997 3.03053 4.18530 -2.334170 0.368345 0.041724
9.79136 1.02916 7.50687 1.318086 1.045591 -0.872716
7.47067 1.27169 13.04279 1.111707 -0.264029 0.327800
8.97910 3.36993 9.18222 1.122011 -0.611651 0.136485
6.76079 3.32776 11.05093 -0.909821 0.321823 -0.256978
9.52927 5.64868 0.67855 -3.822595 -1.107214 -0.598182
6.93132 5.58554 5.63585 2.083710 -0.393910 0.102920
8.88970 7.92339 2.18836 -0.912001 0.328991 2.382540
6.41563 7.85045 3.78465 0.552022 1.583872 -2.000766
9.33945 5.88005 7.46487 -1.760088 -2.558531 0.979480
7.32994 5.85002 12.46965 -1.679266 1.301863 -0.052001
8.72572 8.38385 8.99199 0.837410 2.555771 -0.000384
6.32312 8.41272 10.81713 2.019539 -1.516030 2.217016
4.02411 4.63846 1.96036 0.770652 2.562958 -1.255204
2.42375 2.25261 5.40530 -1.311748 0.295730 -0.808153
4.25976 2.22052 1.38692 0.128137 0.021073 -0.660968
1.44306 4.67438 4.68771 -0.239980 1.010404 -0.161036
2.34367 2.88245 2.84594 -1.733321 0.578970 0.926424
1.33684 0.18951 0.90097 -1.335144 0.307995 -0.427003
3.72132 5.52573 13.06042 0.925226 0.154447 -0.506015
4.18784 4.65456 9.06823 1.142485 1.518032 -2.514364
2.13704 2.25596 12.36093 -0.929551 1.281764 -0.231245
4.39182 2.21433 8.18928 1.115017 0.158585 -0.005626
1.87855 4.59519 11.51194 -0.561441 2.075880 0.904836
2.51636 2.84446 9.83045 -0.061657 -0.623591 -0.945150
1.36882 0.53505 7.11617 -1.315197 -0.037020 0.654358
3.41144 4.91810 6.38732 -1.755368 0.451721 -0.039159
4.11451 9.36350 1.90271 -0.385758 0.484533 -0.278862
2.37262 7.03238 5.21220 -0.039931 -1.855763 2.734429
4.43470 6.98333 0.83121 -0.400466 0.678333 -0.915889
1.44486 9.30457 4.12404 0.555382 -0.591701 -0.044899
2.35140 7.40665 2.62300 1.866594 -0.200284 -1.438470
4.95872 7.36030 3.37945 -1.934122 -0.041384 -0.728993
1.01359 4.84410 0.47307 2.930355 -0.712062 -1.623722
3.62711 10.24933 12.99593 -0.624676 1.175752 0.721553
4.09835 9.47562 8.57766 0.034809 0.491129 -0.356821
1.64439 7.09224 12.26969 0.137152 0.509002 -0.286667
4.26022 6.99247 7.85497 -0.153847 0.700067 0.792876
1.67959 9.49935 11.44746 -0.941482 -1.814973 -1.293237
2.37739 7.71406 9.60141 -0.396941 0.016411 1.770402
4.90189 7.74946 10.45215 -0.567458 0.196531 -0.501474
0.86905 5.46219 7.12948 2.138523 1.095510 -0.756899
3.32918 9.93645 5.90797 2.721890 -0.218785 1.524555
9.06837 4.82546 2.01741 -0.336557 -0.965043 0.623450
7.19897 2.37160 5.57706 -0.392305 -1.112410 0.439954
9.20577 2.37252 1.05374 0.843502 -0.515179 1.045234
6.72313 4.65608 4.30525 0.691873 0.948257 0.672803
7.34080 2.61034 2.79899 1.358762 0.496527 -1.043601
6.33152 0.68925 0.77383 -1.893552 0.206618 0.570626
8.76187 5.72140 13.14610 1.480755 -0.050187 0.404724
9.37790 4.83872 8.77633 -0.175145 3.653848 -0.916634
7.54807 2.67008 12.26971 0.712455 0.223199 0.703922
9.40914 2.59824 7.82549 0.123915 -1.407537 0.114760
6.91072 4.92663 11.19127 0.821781 1.246415 0.420834
7.44584 3.12729 9.58539 -0.315952 -1.100578 -0.465819
9.91299 3.05725 10.51364 1.007827 0.233702 0.141894
5.78966 9.92710 6.70809 1.224074 0.913683 -0.809628
8.44748 5.13805 6.29482 -1.304475 1.404303 -0.626591
9.03014 9.42030 1.76207 -0.083531 4.752805 -1.517673
6.96948 7.15359 5.10140 0.017787 -1.599861 1.800043
9.35553 7.24741 0.84693 1.092280 -2.024295 -1.257721
6.40504 9.49794 4.09025 -0.053931 -0.473578 0.337744
7.35944 7.52559 2.46307 -1.975202 -0.013377 0.719822
5.81733 4.92322 -0.07896 0.506277 0.225082 0.573040
8.52272 10.46175 12.84134 1.409936 -0.394927 0.474020
9.26799 9.75515 8.25732 -0.573537 -0.571819 1.592216
7.14094 7.42588 12.00104 -1.075975 0.979928 -1.879820
8.72717 7.32907 7.81446 0.134905 -1.757583 -0.924868
6.32838 9.88468 11.46860 -0.915129 -0.866603 -0.774298
7.17159 8.60034 9.43124 0.811222 -0.606563 0.383498
-0.03435 7.71470 10.24507 -1.115717 -0.342537 1.090959
5.91547 5.21936 6.81418 -1.432932 0.159394 1.184919
8.29623 10.14585 5.84383 -1.397405 -0.645077 -0.770762
4.88984 2.73315 4.06484 1.244887 -2.842448 -3.076504
5.00084 2.85721 11.18544 -0.310620 -0.331091 -0.757559
9.84274 2.81124 3.89224 0.803177 -1.143341 2.019971
9.64130 7.66177 3.84004 3.114423 -1.710472 -2.593564
4.69117 1.69806 4.39057 -0.248795 0.125974 -0.372623
4.62583 3.32316 4.80501 -1.802105 2.926064 4.165393
4.84421 1.78872 11.57803 0.076026 1.576901 -0.361891
4.59158 3.69746 11.83718 0.126966 -1.168685 -0.400952
0.17662 1.25967 3.97569 -0.999040 1.980519 0.724485
9.43378 3.16996 4.95688 0.225785 -1.229892 -2.018794
9.26210 6.83654 4.37254 -0.104230 -1.962152 0.032326
9.40220 8.36060 4.52525 -1.228047 3.405070 1.965413
-----------------------------------------------------------------------------------
total drift: 0.028945 -0.012725 -0.032663
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -780.0378799910 eV
energy without entropy= -780.0718674646 energy(sigma->0) = -780.04920915
d Force = 0.7025731E+00[-0.156E+02, 0.170E+02] d Energy = 0.8236766E+00-0.121E+00
d Force =-0.1224894E+03[-0.147E+03,-0.980E+02] d Ewald =-0.1198826E+03-0.261E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 22470 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 35 -------------------------------------------
RANDOM_SEED = 737774777 23112 0
--------------------------------------- Ionic step 36 -------------------------------------------
RANDOM_SEED = 737774777 23754 0
--------------------------------------- Ionic step 37 -------------------------------------------
RANDOM_SEED = 737774777 24396 0
--------------------------------------- Ionic step 38 -------------------------------------------
RANDOM_SEED = 737774777 25038 0
--------------------------------------- Ionic step 39 -------------------------------------------
RANDOM_SEED = 737774777 25680 0
--------------------------------------- Ionic step 40 -------------------------------------------
RANDOM_SEED = 737774777 26322 0
--------------------------------------- Ionic step 41 -------------------------------------------
RANDOM_SEED = 737774777 26964 0
--------------------------------------- Ionic step 42 -------------------------------------------
RANDOM_SEED = 737774777 27606 0
--------------------------------------- Ionic step 43 -------------------------------------------
RANDOM_SEED = 737774777 28248 0
--------------------------------------- Ionic step 44 -------------------------------------------
--------------------------------------------
Iteration 44( 1) number of electron 512.0000291 magnetization
--------------------------------------------
Iteration 44( 2) number of electron 512.0000291 magnetization
--------------------------------------------
Iteration 44( 3) number of electron 512.0000291 magnetization
--------------------------------------------
Iteration 44( 4) number of electron 512.0000412 magnetization
--------------------------------------------
Iteration 44( 5) number of electron 512.0000409 magnetization
--------------------------------------------
Iteration 44( 6) number of electron 512.0000406 magnetization
--------------------------------------------
Iteration 44( 7) number of electron 512.0000407 magnetization
--------------------------------------------
Iteration 44( 8) number of electron 512.0000407 magnetization
--------------------------------------------
Iteration 44( 9) number of electron 512.0000407 magnetization
--------------------------------------------
Iteration 44( 10) number of electron 512.0000407 magnetization
--------------------------------------------
Iteration 44( 11) number of electron 512.0000407 magnetization
--------------------------------------------
Iteration 44( 12) number of electron 512.0000407 magnetization
--------------------------------------------
Iteration 44( 13) number of electron 512.0000407 magnetization
--------------------------------------------
Iteration 44( 14) number of electron 512.0000407 magnetization
--------------------------------------------
Iteration 44( 15) number of electron 512.0000407 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -1.8236302 7.9990695 -6.3235527 -5.0985965 4.4497615 -10.1040072
in kB -2.2233346 9.7523107 -7.7095530 -6.2161101 5.4250630 -12.3186099
external PRESSURE = -0.0601923 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.76 kB
total pressure = 6.70 kB
Total+kin. 3.301 16.530 0.254 -7.145 6.676 -12.046
energy-cutoff : 400.00
volume of cell : 1314.14
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69487 0.61651 1.11440 -0.070468 1.538015 -1.146634
2.35986 0.70838 5.90525 0.452871 -1.895052 1.171853
3.96671 3.22389 2.56013 -1.298022 -2.517675 1.553940
1.52109 3.02180 4.29338 -0.352311 0.377579 -0.544282
4.70075 0.67736 7.77017 1.662169 1.235543 -2.549130
2.55810 0.87773 13.14837 -2.030756 -0.666577 -2.506725
4.00421 3.13702 9.45739 -1.119162 -0.696378 1.733423
1.48837 3.02634 11.15076 1.316351 1.226743 -1.039422
4.50272 5.43408 0.53170 -1.579675 -0.297107 0.152278
1.99004 5.53509 5.87800 0.080208 0.256659 1.347323
3.89414 7.77446 2.33093 -1.270834 -0.185618 -3.095233
1.43538 7.72463 4.01449 3.366068 -0.577709 0.127955
4.41579 5.38213 7.52129 0.833968 2.773878 1.146262
2.18196 5.67352 12.64797 0.078371 0.368769 -1.329560
3.98311 7.98056 9.11461 -0.995922 -0.471290 0.478621
1.43829 7.95100 10.88280 -0.391225 1.658210 0.317121
9.69556 0.71865 0.94661 -0.291367 0.446533 1.002509
7.22239 0.71591 5.92482 0.111066 1.351790 -0.369331
8.86191 3.22794 2.40414 1.482123 -3.487452 2.931869
6.64194 3.10791 4.18833 -1.921762 -0.023860 -0.011161
9.78425 1.04073 7.50610 0.022644 -1.662375 -1.211682
7.54469 1.20429 13.05242 -1.591442 0.689889 -1.770394
9.03881 3.43546 9.14695 -0.063620 -3.735779 2.256670
6.74690 3.39384 11.01124 -0.892395 -1.891239 2.850667
9.49499 5.50471 0.55416 0.435099 0.724486 2.552961
6.98130 5.61408 5.73022 -1.354668 -0.584503 -1.457006
8.88138 7.84956 2.31626 -0.777622 1.910992 -3.696661
6.44312 7.87400 3.75669 -2.619881 -1.205590 3.091253
9.33175 5.85326 7.55417 1.551231 0.159479 -3.658856
7.25206 5.91816 12.51538 1.328817 0.751262 -2.936972
8.78373 8.42371 8.93479 0.630964 0.759285 1.542854
6.34393 8.38922 10.79228 -0.250852 -1.093863 -0.839207
4.15317 4.64280 1.93008 0.698862 2.457418 -1.113490
2.32654 2.20367 5.42555 0.660512 0.820673 0.949185
4.26554 2.16873 1.36336 0.141518 -0.436507 0.057363
1.41515 4.61956 4.70184 -0.357583 -0.618110 -0.132914
2.36711 3.01300 2.94400 0.607626 0.075213 -1.248867
1.32211 0.17932 0.86009 0.415894 -0.364441 -0.859952
3.75048 5.53955 12.98035 1.379995 0.355332 0.549055
4.29168 4.66188 8.95181 -0.276953 -0.183195 0.251764
2.12017 2.27480 12.43721 -0.484781 1.115487 0.003891
4.36818 2.20879 8.20965 0.614948 -0.931901 -1.606565
1.76649 4.68924 11.40442 -0.601414 -0.840178 0.474543
2.37210 2.82472 9.76051 1.118045 0.182121 0.101435
1.34075 0.45395 7.17286 0.029590 0.044614 -0.367315
3.46329 4.96791 6.34092 -2.419350 -0.539140 -0.725787
4.05071 9.37474 1.91987 -0.578191 -1.068336 0.672917
2.27910 7.02381 5.31458 -0.980495 0.869309 -0.997481
4.33826 7.03146 0.83884 -0.214725 0.152152 1.375713
1.60677 9.33949 4.10769 -0.420989 0.296009 0.443158
2.32026 7.33373 2.61458 -0.063941 0.459045 1.034253
4.86121 7.41992 3.52564 1.031876 -0.400917 0.751904
1.06688 4.79185 0.35482 -1.331246 -0.924644 1.425998
4.11915 0.80732 13.39885 1.406726 -0.666666 1.422648
4.23691 9.49262 8.57002 -0.777029 -1.524460 2.397328
1.67861 7.21670 12.31107 0.534364 -1.403124 -0.528953
4.26877 7.03341 7.86217 0.171007 -1.816891 -0.873791
1.66081 9.51536 11.32233 0.084012 0.238127 0.999514
2.47989 7.67817 9.68566 -0.076017 -0.192376 -0.685492
4.88430 7.66496 10.41818 1.642019 1.194201 0.155950
0.96289 5.54986 7.17666 -1.290138 0.088814 0.236415
3.37358 9.86858 5.93972 -1.316163 0.432539 -0.010473
9.03025 4.68922 1.94550 0.947982 3.795611 -1.444634
7.26262 2.30935 5.42775 -0.146044 -1.553078 1.546363
9.33671 2.29876 1.20613 0.597870 -1.530088 -1.996363
6.87170 4.69848 4.33620 0.010840 1.649235 1.352704
7.39234 2.77214 2.82396 -1.083171 -0.531122 -1.229677
6.26331 0.66724 0.72665 0.140769 -0.315063 0.071477
8.73387 5.73825 13.13903 -0.912615 -0.609915 -2.563945
9.37910 4.90501 8.82015 0.297439 2.635235 0.201421
7.61047 2.69543 12.30948 -0.613585 -0.887679 -0.285981
9.39157 2.52799 7.83932 -0.539680 2.073451 0.467804
6.83439 4.94348 11.28260 0.571742 1.980352 0.510479
7.49281 3.24260 9.64651 1.848072 -0.962825 -3.106808
9.95745 2.97577 10.48715 -0.249847 0.671994 -0.325011
5.73298 9.97078 6.59621 0.354206 1.136799 0.577126
8.40431 5.18426 6.31623 1.841997 0.566796 1.811008
9.01970 9.56151 1.81323 -0.535349 -3.279605 2.072805
6.94308 7.17349 5.20594 -0.316714 -0.310931 -0.653122
9.34698 7.11662 0.85375 -0.070152 0.236845 2.298221
6.34553 9.41670 4.12581 0.614549 1.198374 -0.308125
7.21988 7.48091 2.45446 2.594053 0.123897 -1.257016
5.97845 4.99394 0.04403 -2.395578 -0.211103 2.880838
8.52053 10.28007 12.95537 0.905598 0.071837 -0.386407
9.14826 9.89952 8.39904 0.428788 -0.190547 -0.875762
6.95541 7.37941 11.86537 1.139908 -0.436102 1.121264
8.65494 7.31180 7.77167 0.841328 -0.600794 0.045344
6.24811 9.82955 11.44566 0.510000 1.577858 1.137982
7.28686 8.61432 9.45973 -1.183654 -0.785178 1.062815
9.87585 8.08642 10.13798 -0.333969 -0.298586 -0.631994
5.81862 5.16233 6.80219 2.276317 0.330914 -0.501349
8.33903 10.13330 5.71852 0.685439 -0.517677 1.569504
4.83411 2.79585 4.14652 -0.299184 0.444276 0.962775
5.00227 2.75728 10.99295 0.440053 2.639667 -1.195192
9.88153 2.67182 3.96592 -2.077000 -0.710785 0.158350
9.70936 7.56732 3.94039 0.196113 -1.642008 -2.639072
4.55944 1.75522 4.46208 0.355644 0.515559 -0.642071
4.42364 3.41038 5.03505 0.511591 -0.519915 -1.332001
5.07241 1.76751 11.32370 -0.444355 -1.769118 0.382808
4.54066 3.40845 11.74624 -0.142736 -0.178299 0.434697
9.77756 1.49321 4.15733 0.386313 2.555104 -0.791369
9.33211 3.13521 4.83820 0.338722 -0.333288 -0.492583
9.62682 6.50492 4.24431 -0.101458 0.444622 -0.130255
9.20691 8.23233 4.55405 -1.132532 1.400484 1.865502
-----------------------------------------------------------------------------------
total drift: 0.085656 -0.017584 -0.010185
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -781.6339387724 eV
energy without entropy= -781.6458044372 energy(sigma->0) = -781.63789399
d Force = 0.1691511E+01[-0.127E+02, 0.161E+02] d Energy = 0.1596059E+01 0.955E-01
d Force = 0.2740273E+02[ 0.197E+02, 0.351E+02] d Ewald = 0.2759759E+02-0.195E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 28890 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 45 -------------------------------------------
RANDOM_SEED = 737774777 29532 0
--------------------------------------- Ionic step 46 -------------------------------------------
RANDOM_SEED = 737774777 30174 0
--------------------------------------- Ionic step 47 -------------------------------------------
RANDOM_SEED = 737774777 30816 0
--------------------------------------- Ionic step 48 -------------------------------------------
RANDOM_SEED = 737774777 31458 0
--------------------------------------- Ionic step 49 -------------------------------------------
RANDOM_SEED = 737774777 32100 0
--------------------------------------- Ionic step 50 -------------------------------------------
RANDOM_SEED = 737774777 32742 0
--------------------------------------- Ionic step 51 -------------------------------------------
RANDOM_SEED = 737774777 33384 0
--------------------------------------- Ionic step 52 -------------------------------------------
RANDOM_SEED = 737774777 34026 0
--------------------------------------- Ionic step 53 -------------------------------------------
RANDOM_SEED = 737774777 34668 0
--------------------------------------- Ionic step 54 -------------------------------------------
--------------------------------------------
Iteration 54( 1) number of electron 512.0000407 magnetization
--------------------------------------------
Iteration 54( 2) number of electron 512.0000407 magnetization
--------------------------------------------
Iteration 54( 3) number of electron 512.0000407 magnetization
--------------------------------------------
Iteration 54( 4) number of electron 511.9999872 magnetization
--------------------------------------------
Iteration 54( 5) number of electron 511.9999874 magnetization
--------------------------------------------
Iteration 54( 6) number of electron 511.9999876 magnetization
--------------------------------------------
Iteration 54( 7) number of electron 511.9999875 magnetization
--------------------------------------------
Iteration 54( 8) number of electron 511.9999875 magnetization
--------------------------------------------
Iteration 54( 9) number of electron 511.9999875 magnetization
--------------------------------------------
Iteration 54( 10) number of electron 511.9999875 magnetization
--------------------------------------------
Iteration 54( 11) number of electron 511.9999875 magnetization
--------------------------------------------
Iteration 54( 12) number of electron 511.9999875 magnetization
--------------------------------------------
Iteration 54( 13) number of electron 511.9999875 magnetization
--------------------------------------------
Iteration 54( 14) number of electron 511.9999875 magnetization
--------------------------------------------
Iteration 54( 15) number of electron 511.9999875 magnetization
--------------------------------------------
Iteration 54( 16) number of electron 511.9999875 magnetization
--------------------------------------------
Iteration 54( 17) number of electron 511.9999875 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -4.0000585 -5.2525028 -17.1199172 -3.1300435 13.0158577 0.2077440
in kB -4.8738497 -6.3998838 -20.8596710 -3.8137847 15.8591017 0.2531246
external PRESSURE = -10.7111348 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.36 kB
total pressure = -3.36 kB
Total+kin. 2.171 2.041 -14.279 -3.028 15.441 0.684
energy-cutoff : 400.00
volume of cell : 1314.94
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74781 0.66551 1.20318 -0.125436 -1.099481 0.250083
2.33774 0.61791 6.04627 0.591165 1.078531 -1.684451
3.98495 3.21795 2.57595 -0.493912 1.136683 0.510017
1.48413 3.01466 4.32155 1.565160 1.187714 0.173371
4.73534 0.67762 7.69715 1.503265 -2.608950 0.794499
2.53783 0.83056 13.08485 0.252548 1.297367 1.021995
3.91881 3.01904 9.43744 2.753109 1.359374 -2.850781
1.56686 3.04754 11.16757 -1.434474 0.186875 -0.688321
4.46375 5.37882 0.48612 0.700679 -0.457392 3.449000
1.97700 5.51025 5.97444 0.397466 1.156880 -0.353289
3.79884 7.71938 2.26933 1.584785 -0.294803 0.762615
1.61054 7.76722 4.00778 -3.582177 -1.902617 4.621390
4.48951 5.39965 7.51736 -2.260537 -0.324977 0.861119
2.20164 5.69321 12.66698 -0.721885 -3.687968 0.397380
4.00081 7.89920 9.15145 -0.320822 0.567321 -1.323793
1.46289 8.01647 10.84182 -0.215932 -1.776242 0.693998
9.79261 0.61064 1.01401 -1.936251 -0.364302 0.078774
7.27986 0.71565 5.89209 -1.966527 1.194875 -0.263868
8.98138 3.14133 2.48895 -2.254201 0.151807 -3.109932
6.51113 3.18702 4.17081 3.002074 -1.854988 0.419753
9.74485 0.96631 7.45303 0.353513 2.444876 0.665939
7.52441 1.18390 13.00477 1.635124 0.392174 2.340422
9.09246 3.45231 9.20231 1.212300 0.879457 -0.559544
6.75483 3.48627 11.05190 -0.291637 -1.457143 -0.509931
9.53034 5.41687 0.56705 -0.486255 0.831865 0.366120
7.05418 5.62581 5.77597 -2.052920 -0.591233 -0.153096
8.93382 7.90207 2.31940 -1.959354 -1.475941 -1.410193
6.40065 7.78589 3.80895 -1.767366 1.900885 1.274850
9.38572 5.85508 7.52636 1.654444 2.330530 2.162463
7.23325 5.99077 12.54824 1.056372 0.214053 0.110712
8.79478 8.52311 8.96733 0.782459 -0.200314 2.497827
6.37879 8.33388 10.80505 1.057939 0.491570 0.982012
4.26522 4.76029 2.00755 -0.522420 -2.176637 0.338216
2.30313 2.20534 5.55185 -0.645306 -0.689041 -0.087700
4.39624 2.23843 1.31703 -0.210803 0.333219 1.255962
1.42562 4.62885 4.79262 -0.921004 -2.726974 -1.571218
2.38996 3.09522 2.89619 -1.613725 -0.770109 1.051934
0.85440 9.54408 0.28194 1.178611 -0.159200 -0.532682
3.79595 5.49839 12.98376 -0.655840 -0.141894 -1.230802
4.21646 4.59936 8.93479 -0.240365 -0.277348 -0.485669
2.02977 2.33634 12.54778 0.896721 -1.168994 0.044419
4.51569 2.16894 8.04169 -1.881832 3.598144 2.306374
1.65288 4.62359 11.50473 0.739495 1.113691 0.333527
2.36467 2.81951 9.74055 -0.010259 -0.661979 0.367128
0.82435 9.94484 6.71499 -0.170784 -0.173290 0.322938
3.45653 4.98500 6.30144 0.470302 -0.515416 1.545325
3.84239 9.30800 2.02644 0.955379 2.334221 -1.980030
2.23452 6.97691 5.36352 -0.256674 1.860688 -1.188176
4.27051 6.88277 0.99764 -0.161638 1.547744 -1.917940
1.69011 9.34776 4.19050 -0.510538 1.286187 0.272244
2.27477 7.40466 2.67505 1.472990 -1.467001 -2.867830
4.84725 7.36553 3.49497 -0.046558 -0.047927 0.125505
1.10627 4.61207 0.41406 -0.438748 0.922856 -0.889787
3.79303 0.22986 -0.06472 -1.445661 -0.547210 -1.235928
4.15735 9.51128 8.67481 -0.446507 -1.569598 -0.005567
1.77645 7.12937 12.23549 -0.474576 2.107948 -1.351913
4.29132 6.98938 7.80705 0.077675 0.586990 0.985805
1.56183 9.51073 11.36850 1.166458 0.909674 -0.197206
2.48327 7.52152 9.67718 0.835198 0.755066 -0.066698
5.05179 7.58212 10.36558 -1.859620 0.157358 -0.432358
0.92271 5.56386 7.17548 0.043031 -0.083702 0.643814
3.32036 9.73457 6.02641 -0.345393 0.163942 0.309196
9.17046 4.71617 1.97967 -0.533483 -2.170952 0.464123
7.20926 2.30091 5.47718 -0.305106 0.397093 -0.728394
9.49886 2.18048 1.19887 -0.260561 1.387053 1.222141
7.00755 4.74300 4.41651 -1.026995 -0.596933 -0.216751
7.38083 2.73846 2.78398 -0.616916 0.811511 0.492144
6.34249 0.58574 0.83852 -0.143768 -0.166962 -1.271008
8.80739 5.79647 12.93949 0.604074 -0.349161 0.625702
9.43044 5.18946 9.00733 -0.800954 -3.935505 -0.261512
7.60049 2.71534 12.32225 -0.960377 -0.615341 -0.466815
9.44340 2.54817 7.81619 -0.313208 1.449833 0.511888
6.79702 5.09782 11.26970 -0.090902 -0.682322 0.142121
7.51416 3.30354 9.58877 0.546226 -0.454002 0.245595
10.06185 2.94594 10.43909 -0.170895 0.631319 0.383622
5.73851 10.08560 6.60835 1.734904 -0.261681 -0.111877
8.48610 5.27253 6.37741 -0.149121 -0.608314 -0.113946
9.00956 9.45112 1.92279 0.416405 1.196139 -0.649058
6.97035 7.17084 5.24486 -0.594194 -0.394260 0.105035
9.39389 6.95144 1.07420 0.336669 1.113513 -0.584243
6.34436 9.45022 4.12354 0.448194 -1.415643 -0.386557
7.28066 7.54155 2.52593 1.544228 -0.202660 -0.893716
5.99857 4.96861 0.20031 0.388580 0.661277 -1.142333
8.27622 9.68284 -0.63888 -1.865019 0.837978 -1.235446
9.02432 9.99288 8.39613 -0.050971 -0.833283 0.949868
7.01124 7.50613 12.01324 0.454999 -0.989618 1.274420
8.84546 7.35871 7.95464 0.514219 -2.041366 -3.183552
6.29976 9.79571 11.50312 -0.457786 0.487390 -0.777949
7.28559 8.39766 9.50225 0.117180 0.531130 0.055596
-0.01638 7.79926 10.29084 -1.230658 0.188230 -0.278369
5.86139 5.06716 6.84995 3.883748 0.694018 -1.673306
8.33995 10.00423 5.80362 -0.200066 -0.535657 -0.338707
4.76854 2.77844 4.24363 -0.949927 1.432565 0.531719
4.98755 2.72723 10.86710 1.659116 2.834134 -0.066826
9.76246 2.78372 3.98440 1.382016 -1.993904 2.506687
-0.20399 7.15892 4.00015 1.394147 -0.213476 1.159838
4.49085 1.72100 4.47939 0.627119 0.580307 -0.294874
4.40267 3.43660 5.18982 0.410435 -1.172654 -2.249755
5.07854 1.71876 11.01305 0.338794 -2.964550 0.544812
4.55771 3.14700 11.75387 -0.827372 0.290838 0.912035
9.74003 1.62181 4.02486 0.213548 1.538383 -0.096867
9.13021 3.09345 4.86451 0.698403 -0.001146 -0.619679
-0.16207 6.03991 4.04078 -0.105113 0.647077 0.287309
9.14936 7.98670 4.63252 0.701060 -0.298230 -0.138317
-----------------------------------------------------------------------------------
total drift: -0.029009 0.020065 0.022821
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -780.9661905246 eV
energy without entropy= -780.9939234101 energy(sigma->0) = -780.97543482
d Force =-0.6694755E+00[-0.145E+02, 0.131E+02] d Energy =-0.6677482E+00-0.173E-02
d Force = 0.6781231E+02[ 0.487E+02, 0.869E+02] d Ewald = 0.6474319E+02 0.307E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 35310 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 55 -------------------------------------------
RANDOM_SEED = 737774777 35952 0
--------------------------------------- Ionic step 56 -------------------------------------------
RANDOM_SEED = 737774777 36594 0
--------------------------------------- Ionic step 57 -------------------------------------------
--------------------------------------------
Iteration 57( 1) number of electron 511.9999875 magnetization
--------------------------------------------
Iteration 57( 2) number of electron 511.9999875 magnetization
--------------------------------------------
Iteration 57( 3) number of electron 511.9999875 magnetization
--------------------------------------------
Iteration 57( 4) number of electron 512.0000306 magnetization
--------------------------------------------
Iteration 57( 5) number of electron 512.0000305 magnetization
--------------------------------------------
Iteration 57( 6) number of electron 512.0000305 magnetization
--------------------------------------------
Iteration 57( 7) number of electron 512.0000304 magnetization
--------------------------------------------
Iteration 57( 8) number of electron 512.0000305 magnetization
--------------------------------------------
Iteration 57( 9) number of electron 512.0000305 magnetization
--------------------------------------------
Iteration 57( 10) number of electron 512.0000305 magnetization
--------------------------------------------
Iteration 57( 11) number of electron 512.0000305 magnetization
--------------------------------------------
Iteration 57( 12) number of electron 512.0000305 magnetization
--------------------------------------------
Iteration 57( 13) number of electron 512.0000305 magnetization
--------------------------------------------
Iteration 57( 14) number of electron 512.0000305 magnetization
--------------------------------------------
Iteration 57( 15) number of electron 512.0000305 magnetization
--------------------------------------------
Iteration 57( 16) number of electron 512.0000305 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -9.8246880 -0.3535767 -11.5524449 1.4216887 12.5163966 -5.3927889
in kB -11.9680655 -0.4307138 -14.0727541 1.7318477 15.2470037 -6.5692926
external PRESSURE = -8.8238445 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.15 kB
total pressure = -2.67 kB
Total+kin. -5.272 5.434 -8.179 1.647 15.474 -6.296
energy-cutoff : 400.00
volume of cell : 1315.24
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.77564 0.65662 1.23932 -0.884815 -0.135584 -1.218699
2.32776 0.61534 6.05118 2.694199 2.042970 -0.997940
3.96046 3.23098 2.60268 -0.720858 -0.228056 -1.357439
1.50254 3.02070 4.32324 0.308725 0.973509 1.768804
4.77250 0.68198 7.72744 1.588333 -1.685854 -0.130431
2.53829 0.85619 13.10152 -0.799474 0.312312 0.215543
3.93483 3.00563 9.42136 2.227044 1.284603 -2.161049
1.57201 3.06347 11.13719 -1.973102 -0.615148 0.765564
4.43857 5.37327 0.52420 2.000930 -2.496419 0.603465
1.99656 5.49517 6.00663 -1.054713 1.386848 -0.995105
3.81539 7.66393 2.24705 -0.031217 3.090884 1.591975
1.59596 7.80086 4.02394 -1.685610 -3.856527 2.723527
4.49344 5.41690 7.51349 -1.359772 -1.201200 1.836096
2.20408 5.67615 12.69387 -0.638357 -2.689890 -0.839304
3.99716 7.87776 9.16362 -0.078547 1.069632 -0.345753
1.48488 8.02388 10.84223 0.425626 -1.118026 1.807801
9.75982 0.57595 1.04584 0.983777 1.997303 -3.872138
7.28534 0.72479 5.86081 -2.208797 0.566936 1.383682
9.01307 3.13984 2.49506 -2.011243 -1.796544 -1.389481
6.49606 3.21178 4.16674 3.339354 -3.586550 -0.205556
9.74284 0.98257 7.44808 0.250761 2.117758 0.031046
7.52287 1.16747 13.01238 2.189571 1.850284 2.766951
9.09874 3.48332 9.20859 1.010192 -0.524707 -0.802169
6.78950 3.50377 11.06019 -0.375824 -1.320132 -0.085395
9.55898 5.43605 0.58577 -0.890826 -1.368393 0.070617
7.04841 5.61063 5.75764 -1.150342 -0.306147 1.281150
8.95122 7.89533 2.31715 -1.665589 -0.618641 -0.143491
6.38522 7.77409 3.82159 -1.191077 2.684453 0.152285
9.42570 5.83651 7.54930 -0.377710 2.334297 1.461555
7.26683 5.99641 12.59101 -1.381304 0.055921 -1.743144
8.80329 8.55034 8.99093 1.360719 -0.891287 2.978032
6.42122 8.29971 10.82803 -0.117499 1.342080 0.876584
4.31062 4.73447 2.01032 -1.166575 -1.829386 1.232689
2.26582 2.22965 5.59225 0.083173 -1.286706 -0.078534
4.45377 2.26822 1.31628 -0.639103 -0.122846 1.651386
1.38789 4.60935 4.82828 -0.157657 -1.842759 -1.039747
2.32679 3.05486 2.91637 0.576126 -0.246721 -0.263718
0.86631 9.47524 0.28654 -0.648074 0.346013 0.010495
3.80970 5.48121 12.95606 -0.224427 0.159379 -0.099829
4.20171 4.54609 8.89711 -0.146270 1.090506 -0.775623
2.03148 2.36853 12.57670 0.645274 -0.977493 -0.785269
4.52520 2.20623 8.02546 -1.556267 1.929564 1.930012
1.64279 4.62723 11.51976 0.636176 0.925624 0.141913
2.36544 2.79186 9.74439 0.651652 -0.609487 -0.089315
0.84224 9.92001 6.69624 -2.503179 -0.218214 1.703345
3.45788 5.00889 6.34646 0.570288 -0.978436 0.496270
3.82583 9.35046 2.04028 1.116362 -0.327973 -1.063213
2.19770 6.97708 5.39327 -0.061791 1.773529 -1.400582
4.23848 6.84989 0.99445 0.154718 2.094417 -2.485494
1.70161 9.34539 4.23419 -0.523089 1.686143 -0.642150
2.27025 7.41932 2.63672 0.690914 -0.993421 -0.814342
4.83450 7.35646 3.47542 0.619779 -0.219767 0.566132
1.12439 4.58079 0.43149 -0.835628 1.294465 -0.614541
3.75531 0.18332 -0.04332 0.366246 0.123481 -0.224248
4.13739 9.49226 8.65920 -0.233204 -1.801983 0.852021
1.79471 7.10680 12.17563 -0.147914 0.850592 0.303499
4.25544 6.98363 7.82770 0.347320 0.435755 0.544459
1.53695 9.50221 11.37220 1.715068 2.321048 0.672878
2.49967 7.51613 9.73865 2.085453 0.377244 -1.548524
5.08301 7.55957 10.37311 -2.009676 0.409082 -0.634895
0.92225 5.55492 7.20491 1.238908 -0.150183 0.142774
3.32082 9.69743 6.10487 -0.942613 0.691976 -0.434788
9.21441 4.64390 1.99003 -0.212397 0.579719 -0.892933
7.17420 2.26990 5.49009 -0.504860 2.210623 -1.746974
9.55940 2.17215 1.24220 -0.367200 0.855605 0.863937
6.99181 4.70064 4.43927 -0.677858 0.959958 -0.353351
7.37270 2.76613 2.77302 -0.102692 0.771424 0.831764
6.37526 0.56211 0.86043 -0.727385 -0.313517 -1.114717
8.79235 5.78084 12.93597 2.942908 -0.209182 1.865936
9.45055 5.11721 9.01404 -0.562949 -1.966397 -0.857607
7.61414 2.75526 12.40544 -1.293413 -0.778376 -1.170666
9.43274 2.57282 7.80967 -0.084679 0.838033 0.208490
6.77324 5.12250 11.24355 0.568317 0.280335 1.428473
7.53349 3.34306 9.58980 0.161876 -0.664288 0.378018
10.03602 2.93981 10.42872 1.007341 0.742180 0.966044
5.80932 10.12131 6.65667 0.518431 -0.426664 0.002793
8.50418 5.25465 6.34763 0.213404 0.334528 0.898594
9.01936 9.47725 1.88060 -0.439271 -2.412311 3.420061
6.97380 7.17157 5.21900 -0.582306 -1.185112 0.707797
9.42331 6.92842 1.09981 0.167153 1.793139 -0.505037
6.35668 9.46442 4.12417 -0.132934 -2.568042 -1.280961
7.29501 7.54535 2.52817 1.278750 -0.082140 -0.434263
6.00593 4.92598 0.20319 -0.654361 1.318010 -0.695674
8.26627 9.70151 -0.62671 -1.677828 0.482054 -1.191167
9.01266 10.00855 8.40401 -0.017095 -0.592845 0.867775
7.04441 7.55515 12.06438 0.802041 -2.300277 2.172457
8.92073 7.37852 7.99160 0.638596 -2.918576 -3.362297
6.35923 9.81154 11.49511 -1.031299 -0.769224 -1.847140
7.28689 8.32403 9.51320 1.059166 0.786979 -0.515032
0.05025 7.82888 10.31224 -4.364459 -0.001321 -1.801334
5.88899 5.03293 6.88737 3.373543 1.224567 -1.926656
8.29165 9.94264 5.83519 1.586639 -0.025041 0.351361
4.77066 2.78851 4.17435 0.481777 -1.303703 -1.765496
5.03461 2.76515 10.84411 1.464743 -1.932496 1.370800
9.82378 2.77023 4.03841 -1.518415 1.489965 1.265566
-0.13438 7.10396 4.01467 -0.909017 2.923097 0.900426
4.64401 1.68611 4.37086 0.143570 0.870244 -0.201170
4.36938 3.34963 4.95378 -1.050781 0.985533 1.722222
5.18468 1.58903 10.86846 -0.227975 1.985435 0.322674
4.61680 3.08167 11.82716 -0.361012 -0.376299 -0.351182
9.76620 1.72724 4.04895 0.298744 -2.192531 -0.041208
8.99382 3.02032 4.83148 2.011979 0.128119 -0.845437
-0.08093 6.04857 4.09375 0.014070 -1.255111 0.242535
9.22066 7.97263 4.69558 1.227121 -0.811811 -1.159403
-----------------------------------------------------------------------------------
total drift: -0.055474 0.048410 0.008663
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -780.2734009144 eV
energy without entropy= -780.3046362597 energy(sigma->0) = -780.28381270
d Force =-0.7668964E+00[-0.482E+01, 0.329E+01] d Energy =-0.6927896E+00-0.741E-01
d Force =-0.2029487E+01[-0.166E+02, 0.125E+02] d Ewald =-0.3443720E+01 0.141E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 37236 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 58 -------------------------------------------
RANDOM_SEED = 737774777 37878 0
--------------------------------------- Ionic step 59 -------------------------------------------
RANDOM_SEED = 737774777 38520 0
--------------------------------------- Ionic step 60 -------------------------------------------
RANDOM_SEED = 737774777 39162 0
--------------------------------------- Ionic step 61 -------------------------------------------
RANDOM_SEED = 737774777 39804 0
--------------------------------------- Ionic step 62 -------------------------------------------
RANDOM_SEED = 737774777 40446 0
--------------------------------------- Ionic step 63 -------------------------------------------
RANDOM_SEED = 737774777 41088 0
--------------------------------------- Ionic step 64 -------------------------------------------
RANDOM_SEED = 737774777 41730 0
--------------------------------------- Ionic step 65 -------------------------------------------
RANDOM_SEED = 737774777 42372 0
--------------------------------------- Ionic step 66 -------------------------------------------
RANDOM_SEED = 737774777 43014 0
--------------------------------------- Ionic step 67 -------------------------------------------
--------------------------------------------
Iteration 67( 1) number of electron 512.0000305 magnetization
--------------------------------------------
Iteration 67( 2) number of electron 512.0000305 magnetization
--------------------------------------------
Iteration 67( 3) number of electron 512.0000305 magnetization
--------------------------------------------
Iteration 67( 4) number of electron 512.0000044 magnetization
--------------------------------------------
Iteration 67( 5) number of electron 512.0000045 magnetization
--------------------------------------------
Iteration 67( 6) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 67( 7) number of electron 512.0000042 magnetization
--------------------------------------------
Iteration 67( 8) number of electron 512.0000042 magnetization
--------------------------------------------
Iteration 67( 9) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 67( 10) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 67( 11) number of electron 512.0000042 magnetization
--------------------------------------------
Iteration 67( 12) number of electron 512.0000042 magnetization
--------------------------------------------
Iteration 67( 13) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 67( 14) number of electron 512.0000043 magnetization
--------------------------------------------
Iteration 67( 15) number of electron 512.0000042 magnetization
--------------------------------------------
Iteration 67( 16) 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 -3.0970988 9.1027023 -3.8662223 -0.7149094 4.2641610 -6.6256439
in kB -3.7749827 11.0950751 -4.7124498 -0.8713866 5.1974881 -8.0758454
external PRESSURE = 0.8692142 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.59 kB
total pressure = 7.46 kB
Total+kin. 2.739 17.246 2.385 -1.088 5.438 -9.307
energy-cutoff : 400.00
volume of cell : 1314.47
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.77499 0.64197 1.18059 -0.043420 1.301924 -0.376807
2.37293 0.64203 6.06017 -0.174333 -0.227927 -0.383855
3.90298 3.18192 2.61289 -1.189148 -1.399444 -0.025625
1.53346 3.09549 4.46848 0.059722 -1.998794 -1.952733
4.88925 0.67790 7.78102 -0.721283 -1.352442 -1.482347
2.51724 0.92710 13.11665 -0.237907 -0.543839 -0.529899
4.08142 3.05291 9.32388 -1.604119 -1.708293 1.833566
1.50494 3.07339 11.16188 1.657717 -2.007839 -2.980955
4.43377 5.23529 0.64957 -0.117294 3.664138 0.432904
1.97800 5.56970 6.02420 0.086452 0.529894 1.013035
3.81747 7.73068 2.26447 -0.581164 -0.167475 -0.652161
1.48484 7.71617 4.05547 1.899796 1.565150 0.654855
4.52191 5.38839 7.56850 -1.355946 1.646432 -3.607795
2.23102 5.51087 12.71438 0.456452 1.784066 0.176916
4.04412 7.89642 9.15328 0.529490 0.259490 1.168982
1.58122 8.03372 10.86808 -1.466611 -0.861193 2.149582
9.72911 0.60699 0.95074 -1.331469 0.238853 3.239805
7.22863 0.72447 5.81553 1.461989 1.725049 1.339171
8.96383 3.07266 2.54327 -0.268984 0.790308 1.260846
6.52922 3.12761 4.13347 -0.564300 1.649267 -0.740344
9.69315 1.14690 7.45954 0.591702 -2.064106 0.965397
7.54601 1.26048 13.07804 -0.432139 0.079789 0.077348
9.08972 3.45982 9.20714 0.299923 0.657881 -1.360079
6.84849 3.53091 11.06987 -1.478011 -0.899031 0.378998
9.62509 5.43361 0.61179 -0.992550 -0.894651 0.885558
7.03807 5.57470 5.78017 -0.237144 0.346525 -2.397604
8.92664 7.84879 2.38292 -1.431720 -1.248198 -1.700625
6.32209 7.81564 3.82327 0.969728 -1.711854 0.405103
9.46222 5.84356 7.57299 0.788328 3.163722 -3.190346
7.31081 5.98270 12.67545 0.205409 0.044946 0.083872
8.90352 8.54142 9.10361 -1.039353 0.174096 -3.551299
6.49465 8.29775 10.93301 0.057251 1.318821 1.486274
4.24262 4.66102 2.15280 -0.374878 1.656160 -1.330216
2.33204 2.22867 5.64152 0.021134 0.033921 -0.174521
4.39914 2.24373 1.35702 0.022333 -0.619986 0.388873
1.44226 4.63105 4.87221 -0.859815 -0.316523 -1.192017
2.30757 2.98207 2.93745 -0.730576 0.051565 1.344662
0.76694 9.53540 0.28666 2.097454 0.031646 -1.437734
3.85988 5.49785 12.97669 -1.162113 -0.929331 0.198709
4.15852 4.57531 8.83846 0.023916 0.104163 1.863859
2.04603 2.41363 12.54135 0.469924 -1.393188 0.749757
4.46797 2.20408 7.96507 0.058127 1.156377 1.297253
1.64304 4.58994 11.56717 -0.176706 0.548864 -1.522087
2.42501 2.68257 9.73286 1.572826 1.072253 1.373242
1.22648 0.38858 7.21545 0.442882 0.474584 -0.684081
3.41270 4.98813 6.35625 2.831499 -0.060080 1.605262
3.89198 9.33806 1.95681 0.280561 -0.169428 0.820233
2.12716 7.03702 5.41519 0.149666 1.209587 -0.437154
4.25263 6.97401 0.88590 -0.001706 -2.122374 -0.035235
1.70280 9.36970 4.17419 -0.514409 -0.106909 1.241178
2.26166 7.37137 2.68030 1.264925 -0.480679 -0.499835
4.84083 7.39250 3.48091 -1.511774 -0.633235 -0.133369
1.10982 4.52147 0.43222 0.927000 0.699589 -0.649425
3.73370 0.20849 -0.00019 -0.894380 -0.063664 -1.648581
4.10873 9.37923 8.62228 0.818910 2.320524 -0.294804
1.84223 7.00258 12.16994 -0.356361 1.199159 -0.490934
4.17707 6.99647 7.87597 1.641184 -2.656159 -1.578529
1.63225 9.59783 11.30557 1.284490 0.286131 1.296683
2.61848 7.60679 9.76006 -1.060662 -0.362753 -0.207116
5.08443 7.72020 10.38587 0.099865 -0.134582 0.774360
1.04510 5.47532 7.33181 -0.409520 -0.222356 -0.091270
3.32924 9.73789 6.17887 0.689854 0.313257 0.032153
9.31726 4.54766 1.91818 -1.037268 -0.194752 1.352140
7.07119 2.35865 5.39076 1.519281 -3.655118 2.512116
9.51195 2.19077 1.32933 0.207955 -1.838846 -0.966166
6.91254 4.71005 4.36588 -0.614632 0.468055 1.289968
7.33665 2.83589 2.78665 1.037071 -0.570133 -1.565043
6.40792 0.54162 0.90254 -1.118294 0.162945 -1.511506
8.91907 5.69582 13.01237 -1.389672 0.170031 -0.206262
9.41306 5.04032 8.88538 -0.831327 -2.131789 2.564981
7.52086 2.77161 12.41048 0.108556 0.070165 -0.261681
9.34873 2.68071 7.80834 -0.010482 0.368475 -0.987556
6.70803 5.12813 11.41287 1.318948 -0.305645 -0.686827
7.54135 3.29865 9.58686 -0.224222 -0.058478 1.112859
10.07370 3.00024 10.35785 0.387837 -0.035989 2.080625
6.43094 0.57842 7.23436 -1.139632 -0.402013 0.224502
8.55457 5.32901 6.25800 1.080835 0.330224 1.898168
9.00200 9.36145 1.92124 0.438137 2.356011 -1.838058
6.91117 7.13214 5.17267 -0.440747 -1.437231 1.650634
9.51040 6.95197 1.07772 -0.475990 1.490517 0.894303
6.33325 9.35009 4.14862 -0.184007 2.960889 0.465054
7.29934 7.56789 2.59356 1.055721 -0.682599 -1.103492
5.91552 4.91934 0.17786 1.827599 0.351056 0.315522
8.55477 10.32877 12.98147 0.417820 0.031234 -0.619620
9.08295 10.08290 8.49213 -0.667320 -1.425952 0.091234
7.10663 7.57782 12.28893 -0.269463 -0.857461 -0.624032
9.13425 7.42024 7.87509 -0.777944 0.529026 0.538466
6.55292 9.90060 11.40348 -1.045316 -0.916459 -0.248426
7.35749 8.29399 9.59757 1.851411 -0.227168 -0.751196
0.03876 7.90953 10.32635 1.715203 -0.780322 2.099749
5.99245 5.03940 6.93263 -0.041175 1.039504 0.225098
8.32716 9.92691 5.87100 -1.289717 1.421495 -0.688361
4.76066 2.82836 4.11053 1.679432 -1.902882 -2.677360
5.15956 2.78326 10.88320 0.500756 -1.796401 -1.884667
9.85053 2.68872 4.17826 1.612132 1.085743 -2.075288
-0.15858 7.14245 4.04838 -0.905506 -0.021120 0.491653
4.41186 1.81925 4.25334 0.495223 -1.131623 0.176618
4.34659 3.28210 4.89313 -1.651960 2.438279 3.415376
5.33589 1.63053 11.02339 -0.603311 1.880995 -0.073313
4.55912 3.20103 11.65344 -0.735615 0.147725 1.256727
0.23290 1.26895 4.34647 -0.333929 -0.936629 -0.194311
9.50049 2.91132 5.15433 -1.165742 0.335615 0.839273
-0.03057 6.08048 4.12125 -0.164149 -1.013861 0.246388
9.46025 7.95076 4.80687 -0.591440 -0.025063 0.003293
-----------------------------------------------------------------------------------
total drift: -0.014233 0.032254 -0.019363
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -781.1098875244 eV
energy without entropy= -781.1224533663 energy(sigma->0) = -781.11407614
d Force = 0.9258671E+00[-0.122E+02, 0.141E+02] d Energy = 0.8364866E+00 0.894E-01
d Force =-0.7732923E+02[-0.110E+03,-0.443E+02] d Ewald =-0.7445434E+02-0.287E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 43656 0
maximum distance moved by ions : 0.96E-02
--------------------------------------- Ionic step 68 -------------------------------------------
RANDOM_SEED = 737774777 44298 0
--------------------------------------- Ionic step 69 -------------------------------------------
RANDOM_SEED = 737774777 44940 0
--------------------------------------- Ionic step 70 -------------------------------------------
RANDOM_SEED = 737774777 45582 0
--------------------------------------- Ionic step 71 -------------------------------------------
RANDOM_SEED = 737774777 46224 0
--------------------------------------- Ionic step 72 -------------------------------------------
RANDOM_SEED = 737774777 46866 0
--------------------------------------- Ionic step 73 -------------------------------------------
RANDOM_SEED = 737774777 47508 0
--------------------------------------- Ionic step 74 -------------------------------------------
RANDOM_SEED = 737774777 48150 0
--------------------------------------- Ionic step 75 -------------------------------------------
RANDOM_SEED = 737774777 48792 0
--------------------------------------- Ionic step 76 -------------------------------------------
RANDOM_SEED = 737774777 49434 0
--------------------------------------- Ionic step 77 -------------------------------------------
--------------------------------------------
Iteration 77( 1) number of electron 512.0000042 magnetization
--------------------------------------------
Iteration 77( 2) number of electron 512.0000042 magnetization
--------------------------------------------
Iteration 77( 3) number of electron 512.0000042 magnetization
--------------------------------------------
Iteration 77( 4) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 77( 5) number of electron 512.0000072 magnetization
--------------------------------------------
Iteration 77( 6) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 77( 7) number of electron 512.0000074 magnetization
--------------------------------------------
Iteration 77( 8) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 77( 9) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 77( 10) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 77( 11) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 77( 12) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 77( 13) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 77( 14) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 77( 15) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 77( 16) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 77( 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 -10.2565892 -1.5244014 -18.4234532 3.8444618 8.1511103 -3.1797985
in kB -12.5057248 -1.8586826 -22.4634749 4.6875019 9.9385419 -3.8770866
external PRESSURE = -12.2759608 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.19 kB
total pressure = -6.09 kB
Total+kin. -7.314 4.683 -15.632 5.114 10.031 -3.412
energy-cutoff : 400.00
volume of cell : 1314.03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72698 0.63046 1.09902 -0.592021 0.802206 1.421533
2.35122 0.58082 5.95713 -0.912395 3.439114 2.590322
3.83597 3.18040 2.59274 -0.412226 0.577526 -0.344528
1.59017 3.07686 4.45765 -1.285525 0.114960 1.397738
4.80634 0.69531 7.70352 2.871569 1.536080 3.292179
2.53695 0.89544 13.02762 -1.091349 1.391454 1.573233
3.98129 3.08166 9.39643 2.629044 0.432303 -0.294366
1.55096 3.00609 11.10664 1.197541 2.894677 0.858334
4.41414 5.32647 0.66182 1.668927 1.058904 0.827377
2.01531 5.63461 5.95812 0.911960 0.034232 -1.637975
3.76126 7.68979 2.25801 1.709190 -1.111699 0.112877
1.50340 7.68197 4.06948 -2.657598 1.599547 -0.194365
4.49618 5.44432 7.47518 1.253765 -2.181530 2.454182
2.24470 5.57090 12.66189 -1.467397 -0.881714 0.370440
4.03225 7.93194 9.24038 1.791610 -0.759783 -1.625625
1.59818 8.03227 10.93988 0.411281 -0.546398 -0.419196
9.68813 0.60895 1.02211 -0.367999 -0.088062 -2.962487
7.22681 0.72260 5.98464 0.980493 0.251495 -1.698783
8.94224 3.03216 2.65619 0.689240 1.339914 -3.957462
6.48618 3.14021 4.09676 1.539960 -0.019645 2.065370
9.70931 1.13809 7.50600 -0.024694 -0.010726 -1.395889
7.47681 1.28352 13.05609 2.077514 0.260920 -1.173932
9.09131 3.46119 9.18560 0.117154 -1.960702 0.609914
6.78882 3.49451 11.04628 -0.471801 0.917856 1.148378
9.54899 5.39086 0.65886 1.937516 1.005089 0.877498
7.06302 5.56036 5.73028 0.398827 -0.351299 2.523146
8.82688 7.82716 2.34274 2.038711 -0.762423 -0.151253
6.31652 7.79271 3.89569 -1.286443 -0.067106 -0.865960
9.50424 6.02740 7.55067 0.254515 -3.245163 -0.031585
7.32908 5.96678 12.69033 -0.865509 -0.117958 0.039188
8.95722 8.57972 9.12775 -1.785741 -2.314956 -1.145560
6.50853 8.36627 11.02282 0.739003 -1.913347 -0.522704
4.05469 4.82227 2.21167 0.031231 -2.042644 -1.419000
2.44125 2.28137 5.66834 -0.949339 -1.301459 -0.688474
4.17575 2.23718 1.25708 0.844630 -0.569338 1.542259
1.46895 4.73223 4.67115 0.376414 -0.247055 1.436101
2.27444 2.98377 3.03648 0.806090 -0.603475 -1.929664
0.76863 9.67065 0.24101 0.307961 -0.753037 -0.250159
3.80526 5.48279 13.04223 0.822286 -0.787447 -0.111860
4.13881 4.64525 8.99824 0.111923 1.484665 -2.509818
1.98684 2.35038 12.52345 0.606046 0.457867 -0.363328
4.56014 2.34486 8.01613 -0.253118 -2.101683 0.404366
1.63416 4.73521 11.40727 0.568549 -2.778049 -0.671478
2.48382 2.65848 9.81197 -0.306514 -0.230750 0.061558
1.16983 0.43138 7.14037 2.371390 0.047499 -1.274366
3.51887 4.97735 6.25736 -0.717396 0.841055 0.310990
4.01917 9.26180 2.00158 -0.268657 2.032393 -1.515704
2.12153 7.23632 5.45046 1.364256 -2.467833 2.118304
4.25465 6.96659 0.85182 -0.595467 -0.059486 0.522575
1.64781 9.36084 4.17886 -0.461185 -1.091533 -1.360868
2.25521 7.27850 2.72834 0.738999 -0.141529 -1.210611
4.75931 7.26930 3.53094 0.893478 0.860663 -0.308839
1.11913 4.55460 0.40343 -1.309937 0.878771 -0.157585
4.08199 0.82423 13.49271 0.352748 -0.913642 -0.461428
4.16058 9.42150 8.64810 -0.075092 1.316862 -0.737213
1.92409 7.07938 12.21719 -0.564924 1.876198 -0.247975
4.27790 6.95029 7.89336 -0.014761 2.174975 1.121810
1.81823 9.62209 11.26047 0.285503 -1.786730 -0.638503
2.58866 7.52299 9.71837 -2.073535 0.323702 1.125863
5.06271 7.82226 10.50633 -0.202513 -0.254031 0.033893
1.04913 5.59169 7.21353 -0.238608 -0.288562 1.060420
3.29594 9.80170 6.19723 -0.698762 -0.786709 -1.767448
9.17821 4.54846 1.97855 -0.379221 -0.302818 0.863533
7.08391 2.21777 5.39071 -0.305895 1.455714 -0.558259
9.31599 2.10864 1.34373 0.159556 1.317517 0.755831
6.77732 4.75005 4.37332 0.418023 -0.925804 0.343381
7.34963 2.80442 2.79507 -0.491149 -0.420940 -0.272995
6.34747 0.52984 0.80757 -2.323783 0.393315 0.551725
8.88215 5.70831 13.04198 0.228177 -0.005527 0.125303
9.36493 4.98053 8.89720 0.460503 3.160944 -1.701072
7.45929 2.77742 12.37626 0.010808 -0.604233 0.508259
9.30982 2.69224 7.70761 0.246240 0.491577 1.472185
6.87110 5.09692 11.40464 0.307558 -0.123685 -0.537781
7.54772 3.17317 9.67216 1.551887 -0.191799 -0.911735
10.10926 2.98646 10.48424 -2.856456 -0.011652 -1.874999
6.02081 10.11141 6.91508 -3.730981 -0.141521 0.703428
8.65270 5.43151 6.26922 -1.422527 -0.025890 -0.218315
8.92945 9.35232 1.84548 -0.027696 -0.024788 1.464751
6.71669 7.06589 5.31099 0.108214 1.462562 -0.738980
9.60420 7.04000 1.09892 -0.967284 -1.762711 0.012242
6.31697 9.42780 4.19715 0.179493 -1.132550 0.507491
7.28879 7.45956 2.56115 -2.306526 -0.211893 1.365430
6.02529 4.98913 0.32385 -1.310695 0.260961 0.215430
8.50106 10.33812 12.94776 1.324338 0.328370 0.615475
9.03099 9.95038 8.38538 0.171024 1.243843 1.584040
7.10554 7.54044 12.32858 -0.502731 0.230889 -0.914019
9.05862 7.48847 7.83237 -0.264943 2.124814 1.830200
6.52634 9.87929 11.41577 -1.165046 1.880630 0.549879
7.45675 8.33632 9.69485 0.596474 -0.519372 0.176857
0.06911 7.98258 10.40648 0.647127 -0.675249 0.790638
6.09351 5.20664 7.06814 -0.244765 -0.102919 -1.088603
8.29128 10.02188 5.96169 -0.404170 -0.139163 -1.339638
4.76502 2.87168 4.12193 0.651686 0.022818 -3.423812
5.10424 2.90076 10.91031 0.015961 -1.742674 -2.232279
9.89962 2.74546 4.10893 0.704943 -0.793987 0.518698
9.71190 7.59334 3.96765 -0.782113 0.649748 0.143070
4.71990 1.96539 4.59052 -0.595002 -3.206545 0.499397
4.41907 3.43955 4.88750 -1.276993 2.526299 2.213116
5.34706 1.80115 10.99011 -0.899885 0.529435 0.470552
4.51657 3.34124 11.66515 -0.765989 0.110232 1.672412
9.91421 1.63025 4.14455 0.206537 0.343749 0.160373
9.17685 3.03737 4.84750 -0.089493 0.312849 1.228773
9.57411 6.54571 4.26737 0.375555 -0.189806 -0.363744
9.12715 8.10678 4.81125 0.956456 0.004687 -1.014387
-----------------------------------------------------------------------------------
total drift: -0.043961 0.008849 0.005710
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -781.4865034873 eV
energy without entropy= -781.5352521331 energy(sigma->0) = -781.50275304
d Force = 0.5773359E+00[-0.128E+02, 0.139E+02] d Energy = 0.3766160E+00 0.201E+00
d Force = 0.1220006E+03[ 0.820E+02, 0.162E+03] d Ewald = 0.1246533E+03-0.265E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 50076 0
maximum distance moved by ions : 0.95E-02
--------------------------------------- Ionic step 78 -------------------------------------------
RANDOM_SEED = 737774777 50718 0
--------------------------------------- Ionic step 79 -------------------------------------------
RANDOM_SEED = 737774777 51360 0
--------------------------------------- Ionic step 80 -------------------------------------------
RANDOM_SEED = 737774777 52002 0
--------------------------------------- Ionic step 81 -------------------------------------------
RANDOM_SEED = 737774777 52644 0
--------------------------------------- Ionic step 82 -------------------------------------------
RANDOM_SEED = 737774777 53286 0
--------------------------------------- Ionic step 83 -------------------------------------------
RANDOM_SEED = 737774777 53928 0
--------------------------------------- Ionic step 84 -------------------------------------------
RANDOM_SEED = 737774777 54570 0
--------------------------------------- Ionic step 85 -------------------------------------------
RANDOM_SEED = 737774777 55212 0
--------------------------------------- Ionic step 86 -------------------------------------------
RANDOM_SEED = 737774777 55854 0
--------------------------------------- Ionic step 87 -------------------------------------------
--------------------------------------------
Iteration 87( 1) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 87( 2) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 87( 3) number of electron 512.0000073 magnetization
--------------------------------------------
Iteration 87( 4) number of electron 511.9999991 magnetization
--------------------------------------------
Iteration 87( 5) number of electron 511.9999988 magnetization
--------------------------------------------
Iteration 87( 6) number of electron 511.9999988 magnetization
--------------------------------------------
Iteration 87( 7) number of electron 511.9999990 magnetization
--------------------------------------------
Iteration 87( 8) number of electron 511.9999990 magnetization
--------------------------------------------
Iteration 87( 9) number of electron 511.9999991 magnetization
--------------------------------------------
Iteration 87( 10) number of electron 511.9999990 magnetization
--------------------------------------------
Iteration 87( 11) number of electron 511.9999991 magnetization
--------------------------------------------
Iteration 87( 12) number of electron 511.9999990 magnetization
--------------------------------------------
Iteration 87( 13) number of electron 511.9999991 magnetization
--------------------------------------------
Iteration 87( 14) number of electron 511.9999991 magnetization
--------------------------------------------
Iteration 87( 15) number of electron 511.9999991 magnetization
--------------------------------------------
Iteration 87( 16) number of electron 511.9999991 magnetization
--------------------------------------------
Iteration 87( 17) number of electron 511.9999991 magnetization
--------------------------------------------
Iteration 87( 18) number of electron 511.9999991 magnetization
--------------------------------------------
Iteration 87( 19) number of electron 511.9999991 magnetization
--------------------------------------------
Iteration 87( 20) number of electron 511.9999991 magnetization
--------------------------------------------
Iteration 87( 21) number of electron 511.9999991 magnetization
--------------------------------------------
Iteration 87( 22) number of electron 511.9999991 magnetization
--------------------------------------------
Iteration 87( 23) number of electron 511.9999991 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -14.7988367 18.0758476 -8.4713127 -10.9577541 13.1121245 -3.8403905
in kB -18.0623535 22.0620281 -10.3394509 -13.3742154 16.0036788 -4.6872935
external PRESSURE = -2.1132588 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.34 kB
total pressure = 4.23 kB
Total+kin. -12.540 29.027 -3.801 -14.026 15.768 -5.267
energy-cutoff : 400.00
volume of cell : 1312.69
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65561 0.74331 1.12813 0.275027 -2.909470 -2.866955
2.31615 0.63542 5.98109 -0.316632 -1.192537 -0.641226
3.79284 3.24854 2.50539 -1.013685 -1.249422 2.725446
1.58700 3.08602 4.43595 -0.229567 -1.193125 -1.280381
4.79380 0.73650 7.79044 -1.676290 -3.481949 -0.666708
2.48405 0.85448 13.02049 1.031264 1.092984 -0.523039
4.05018 3.12827 9.38715 -0.456885 2.230783 -0.632678
1.56053 3.01516 11.08803 -1.010515 1.811064 0.772370
4.42871 5.41821 0.71678 0.369096 -2.130326 -2.417535
2.12799 5.62893 5.89743 0.071228 0.828425 2.993239
3.80630 7.67435 2.21863 -0.596415 1.593191 0.410436
1.51752 7.71083 4.08283 -1.279274 -1.679735 -0.179436
4.56923 5.51215 7.49752 -0.132209 -0.576412 0.976821
2.25011 5.68197 12.59339 0.045827 -1.613671 0.212716
4.03773 7.95112 9.18449 0.160951 -1.276736 0.982922
1.55612 8.04458 10.87909 1.582801 0.040768 2.382096
9.66946 0.61538 0.98629 0.741625 -4.744175 -1.481619
7.19099 0.75925 5.94922 -2.418618 -0.013123 -0.576317
8.97552 3.02986 2.56539 -0.774150 1.457528 -1.022707
6.55234 3.14173 4.07800 -1.521079 2.424512 -0.208608
9.66802 1.09020 7.45514 1.132030 1.688487 1.538457
7.55437 1.24827 12.98946 -0.730753 0.048554 0.828793
9.14134 3.44859 9.13118 -1.242080 2.476031 2.787437
6.71472 3.48260 11.02797 0.731218 -0.010150 0.040003
9.57241 5.49617 0.71930 -1.817586 -2.504311 -0.416935
7.09896 5.60643 5.82469 -2.988016 0.766647 -0.158989
8.81803 7.84704 2.31135 -2.766657 0.233909 0.602046
6.19686 7.77492 3.93357 0.706973 -1.694229 -0.573121
9.55557 6.05726 7.45465 -0.486573 -1.313711 2.547663
7.27526 5.89419 12.70666 -0.095362 0.019462 -0.873310
8.92953 8.46589 9.08386 -0.948334 2.924287 2.554409
6.48477 8.36309 11.02574 -1.890220 0.331438 -0.994967
3.99196 4.74741 2.09305 -0.112787 1.141238 0.475081
2.32501 2.20007 5.63250 -0.101501 1.642486 -1.268289
4.18371 2.23475 1.35412 0.190379 0.260062 -0.777547
1.61108 4.68750 4.73624 -0.670941 -0.667551 -0.521005
2.20010 2.93684 2.91988 1.177480 0.150682 -0.008509
0.73264 9.64405 0.24671 0.214761 -0.817318 0.298614
3.84758 5.44917 13.08663 -1.615860 -0.446139 -1.015721
4.23689 4.72963 8.86657 -0.739728 -1.846061 0.742125
2.06411 2.35349 12.48035 -0.387116 -0.228742 -0.030788
4.51741 2.23388 8.08109 -0.724747 2.526760 0.918845
1.80984 4.67196 11.30327 0.190395 0.596009 1.443190
2.51818 2.72612 9.84786 0.614452 -0.611330 -1.975664
1.16856 0.51883 7.10630 -0.069585 -0.520954 0.154455
3.58936 5.01210 6.29832 -0.753068 0.478294 -0.167640
4.03198 9.32188 1.93432 -0.836706 -1.062614 0.776326
2.21286 7.20565 5.53290 -0.185473 -0.125384 -1.876367
4.11981 6.94528 0.78857 0.068735 2.797416 1.253332
1.47747 9.28752 4.17415 0.701319 3.417127 1.632125
2.24560 7.28177 2.66019 0.922908 0.417380 0.351902
4.70616 7.25077 3.54309 -0.660339 0.527524 -1.117505
0.96657 4.68894 0.28844 1.947414 -0.090298 -0.487265
4.05954 0.77412 13.38239 1.279487 0.795899 2.507341
4.11249 9.45721 8.70921 -0.297401 2.004054 -0.953870
1.99389 7.27116 12.33016 -0.957860 -0.513805 -1.524192
4.39801 7.06461 7.84941 -0.272169 0.968843 0.524023
2.04337 9.53739 11.26342 -1.295081 0.005371 -0.631384
2.56446 7.53621 9.76224 0.114374 -0.551774 -1.657103
4.99732 7.83621 10.49681 0.915618 -0.102199 -0.051777
1.06763 5.69625 7.21733 2.331406 -0.556534 -1.629299
3.25271 9.77189 6.14288 1.574468 0.622571 1.075067
9.08544 4.55629 1.99730 1.012472 0.881128 -0.527628
7.01507 2.32227 5.34901 1.403890 -2.796118 2.710703
9.36452 2.01066 1.40120 -0.495954 5.641124 0.392211
6.81793 4.81675 4.43902 -0.105879 -2.861872 -0.286796
7.35995 2.82804 2.73794 -0.011244 -0.459668 -0.118201
6.23259 0.55418 0.73384 0.549182 0.948899 -0.414559
8.86973 5.74641 13.07277 -1.357143 -0.018313 0.025367
9.40005 5.11230 8.81813 -0.275334 -1.254810 -0.349821
7.49412 2.72480 12.29960 -0.002350 0.245936 0.442282
9.38868 2.74524 7.73693 0.539610 -2.453516 -1.590094
6.82490 5.11113 11.28853 0.448997 -0.482551 1.556048
7.60500 3.14124 9.69191 0.289434 0.276692 -0.916089
9.98056 2.98641 10.50553 1.815139 0.858422 -0.686158
5.82677 10.07199 6.90322 1.828587 0.512815 -2.226928
8.63353 5.53146 6.25771 -0.052175 -0.461981 -0.628875
8.77955 9.46083 1.91018 0.463280 -2.270311 0.695561
6.56632 7.10154 5.35369 0.992345 -0.765937 1.092164
9.48368 7.02925 1.08646 -0.379024 1.348917 0.204031
6.30220 9.30706 4.30062 0.100386 3.125633 0.737797
7.15836 7.37456 2.66628 1.795639 0.818361 -0.531877
5.95657 4.96599 0.41195 1.081292 0.443731 -1.036357
8.60649 10.27044 12.90306 -1.287489 0.693313 -0.489058
9.00319 9.96243 8.41117 0.253678 -0.109555 0.827088
6.98947 7.42412 12.19507 0.406651 -0.272903 1.552448
9.00626 7.52047 7.86120 0.615565 -1.606875 -1.699988
6.31798 9.92253 11.48403 0.199915 -1.216320 -0.640646
7.47337 8.35917 9.76832 0.597796 -0.429505 -0.673869
0.00438 8.03034 10.51028 -0.630165 -0.801841 -0.961069
6.06526 5.17648 7.08044 2.582721 -0.120702 -1.470881
8.21874 10.06015 5.94833 -0.060677 -0.175282 -1.277568
4.75329 2.76298 4.04107 0.270630 3.783571 -1.118505
4.96155 2.89497 10.90272 2.279284 -1.135292 -0.582485
9.90221 2.79108 4.06586 2.575441 -2.799498 -1.552357
9.71684 7.51965 3.81884 0.767979 0.206996 3.230113
4.41154 1.78457 4.01331 -0.248010 -2.353015 0.918524
4.36642 3.44816 4.83981 0.021328 -0.922788 -0.115189
5.13426 1.76929 10.80715 -0.564764 0.821233 1.111052
4.43539 3.30856 11.76036 -0.256559 -0.484955 0.347184
10.02017 1.69041 4.33831 -0.209711 0.916632 -0.685715
9.54429 3.18358 4.90155 -2.677285 1.951193 3.875407
9.74109 6.49186 4.27542 -0.348579 0.361723 -1.193076
9.12563 8.04045 4.68035 1.013348 -0.217107 -1.213496
-----------------------------------------------------------------------------------
total drift: -0.037782 -0.038397 0.029523
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -781.1212595736 eV
energy without entropy= -781.2214718883 energy(sigma->0) = -781.15466368
d Force =-0.4038870E+00[-0.139E+02, 0.131E+02] d Energy =-0.3652439E+00-0.386E-01
d Force =-0.6141814E+02[-0.968E+02,-0.261E+02] d Ewald =-0.5411767E+02-0.730E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 56496 0
maximum distance moved by ions : 0.16E-01
--------------------------------------- Ionic step 88 -------------------------------------------
RANDOM_SEED = 737774777 57138 0
--------------------------------------- Ionic step 89 -------------------------------------------
RANDOM_SEED = 737774777 57780 0
--------------------------------------- Ionic step 90 -------------------------------------------
RANDOM_SEED = 737774777 58422 0
--------------------------------------- Ionic step 91 -------------------------------------------
RANDOM_SEED = 737774777 59064 0
--------------------------------------- Ionic step 92 -------------------------------------------
RANDOM_SEED = 737774777 59706 0
--------------------------------------- Ionic step 93 -------------------------------------------
RANDOM_SEED = 737774777 60348 0
--------------------------------------- Ionic step 94 -------------------------------------------
RANDOM_SEED = 737774777 60990 0
--------------------------------------- Ionic step 95 -------------------------------------------
RANDOM_SEED = 737774777 61632 0
--------------------------------------- Ionic step 96 -------------------------------------------
RANDOM_SEED = 737774777 62274 0
--------------------------------------- Ionic step 97 -------------------------------------------
--------------------------------------------
Iteration 97( 1) number of electron 511.9999991 magnetization
--------------------------------------------
Iteration 97( 2) number of electron 511.9999991 magnetization
--------------------------------------------
Iteration 97( 3) number of electron 511.9999991 magnetization
--------------------------------------------
Iteration 97( 4) number of electron 511.9999839 magnetization
--------------------------------------------
Iteration 97( 5) number of electron 511.9999839 magnetization
--------------------------------------------
Iteration 97( 6) number of electron 511.9999838 magnetization
--------------------------------------------
Iteration 97( 7) number of electron 511.9999837 magnetization
--------------------------------------------
Iteration 97( 8) number of electron 511.9999838 magnetization
--------------------------------------------
Iteration 97( 9) number of electron 511.9999840 magnetization
--------------------------------------------
Iteration 97( 10) number of electron 511.9999838 magnetization
--------------------------------------------
Iteration 97( 11) number of electron 511.9999839 magnetization
--------------------------------------------
Iteration 97( 12) number of electron 511.9999839 magnetization
--------------------------------------------
Iteration 97( 13) number of electron 511.9999839 magnetization
--------------------------------------------
Iteration 97( 14) number of electron 511.9999839 magnetization
--------------------------------------------
Iteration 97( 15) number of electron 511.9999839 magnetization
--------------------------------------------
Iteration 97( 16) number of electron 511.9999839 magnetization
--------------------------------------------
Iteration 97( 17) number of electron 511.9999839 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -21.2731038 -10.5560910 -9.8646049 7.3986459 -9.5871746 -0.5324635
in kB -25.9931230 -12.8982481 -12.0533369 9.0402376 -11.7143512 -0.6506051
external PRESSURE = -16.9815693 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.18 kB
total pressure = -10.80 kB
Total+kin. -19.455 -6.822 -6.124 7.977 -11.810 -1.294
energy-cutoff : 400.00
volume of cell : 1311.24
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67159 0.67571 1.06530 1.118313 1.927523 -0.645813
2.24496 0.55019 5.99881 2.337564 2.793051 -1.094304
3.68503 3.14175 2.61793 1.996836 0.355713 -2.751357
1.50873 2.99404 4.41372 -1.475761 1.402779 0.013541
4.70463 0.68269 7.75178 3.339984 0.130878 0.831474
2.49426 0.88942 12.97795 0.214747 -1.194913 0.378134
3.98267 3.16536 9.40226 1.418847 -2.578790 0.143108
1.55950 3.14426 11.06321 1.191521 -1.262461 -0.024503
4.39413 5.39498 0.63747 1.180469 -1.751706 0.774644
2.15233 5.64887 5.94634 -0.054961 -0.369602 -1.780978
3.71076 7.80253 2.17689 0.911143 -1.641786 -0.524425
1.46045 7.72575 4.02216 -1.128236 0.921045 1.668261
4.58683 5.61500 7.47808 1.271413 -3.001293 2.831552
2.28395 5.65650 12.55782 -2.499672 3.004659 -1.414581
3.99055 7.99415 9.16400 -0.735919 0.217246 0.084724
1.55125 8.07546 10.85762 -0.623555 -1.259449 -2.938491
9.64104 0.52401 0.98483 0.693925 0.415429 -0.290229
7.13225 0.72592 5.87653 0.834496 1.382578 2.246281
8.94180 3.12833 2.52772 -0.772686 -3.484824 -0.875155
6.49244 3.15237 4.11516 1.102052 -0.272638 -0.320110
9.64740 1.03886 7.47668 0.437307 1.978025 -0.687070
7.55550 1.27549 12.95433 1.236837 -0.980586 -1.851335
9.16968 3.48480 9.17355 -0.888366 0.595063 -2.850219
6.80584 3.45815 11.01162 0.299806 -0.557634 -0.724846
9.56654 5.46876 0.76550 -0.093669 2.505252 -4.208594
6.94596 5.66303 5.88785 3.847602 -2.023508 -1.607967
8.70039 7.90433 2.39511 2.341800 -0.695421 -0.174489
6.15556 7.71892 3.96823 -0.488381 1.406748 0.262249
9.59188 5.98885 7.40430 -0.995715 1.279674 -0.215828
7.26448 5.85493 12.69013 0.031582 -0.603081 -0.097816
8.84453 8.53110 9.08300 0.654501 -3.023012 1.608225
6.40541 8.34176 11.02334 -0.152675 -0.941578 -0.298604
3.99015 4.68008 2.04469 -0.617175 -0.622417 0.701837
2.21563 2.22244 5.60186 1.405100 -2.459846 1.120222
4.17048 2.16937 1.33612 -0.313516 1.580092 1.616130
1.59920 4.57129 4.87013 -0.190013 0.347512 -0.760238
2.11754 2.88943 2.90265 0.046839 -0.055861 0.059246
0.76396 9.49774 0.28394 -0.545890 0.093409 -0.364321
3.73609 5.46953 13.04323 2.806130 -0.462044 -0.169233
4.21927 4.60557 8.81904 0.217981 3.333192 -1.010183
1.99308 2.32478 12.45992 -0.481916 1.347136 -1.115693
4.58416 2.22104 8.14896 -0.948007 1.115110 0.391105
2.05347 4.69553 11.30503 -1.157341 -1.489892 -1.108704
2.42814 2.66077 9.71179 0.115019 0.759821 0.717980
1.15911 0.45739 7.08950 -1.228146 -0.911883 2.036053
3.56088 4.99570 6.38660 1.011580 1.089954 -0.153137
3.90222 9.34912 1.86108 0.268047 -0.358975 1.783658
2.31514 7.16992 5.35347 -0.267975 -0.168908 -0.811765
4.04071 6.96517 0.77341 0.534187 1.181251 1.201311
1.39716 9.44698 4.19628 0.446456 -2.398013 -0.408668
2.23593 7.41723 2.66263 -0.595269 -0.169071 -0.764768
4.62216 7.34148 3.46854 1.602311 0.284842 0.120044
0.99205 4.80849 0.18746 -1.668414 -0.913675 2.966331
4.05392 0.81948 13.47758 -1.985370 -1.121305 -2.664761
4.07316 9.54191 8.75057 -0.502932 0.272888 -0.437587
1.76812 7.20948 12.13336 1.785343 -2.916981 2.090474
4.54044 7.19323 7.86257 -0.016660 -1.661448 -1.051442
1.99276 9.55449 11.21065 0.009710 1.647809 0.636737
2.49376 7.48093 9.53508 -1.011390 0.950208 1.205242
4.96516 7.82114 10.39378 1.342524 -0.260640 2.263662
1.17048 5.73224 7.16780 -1.695983 -0.174848 1.579845
3.28855 9.79860 6.16024 -1.877361 -0.044614 -1.388521
9.15299 4.58658 1.96669 0.250899 0.763521 1.813672
7.07795 2.29569 5.40090 -0.385127 -0.994286 -0.271975
9.48391 2.13976 1.25353 -0.612426 0.081518 0.630975
6.89687 4.64626 4.54703 -0.602073 2.257897 0.638306
7.31121 2.80040 2.70072 0.161469 0.409182 0.792710
6.23246 0.66089 0.60846 -0.777868 0.341774 2.138056
8.83615 5.69700 13.12179 -1.118279 -0.226824 -0.469088
9.39088 5.07309 8.69341 0.305284 -1.921329 1.638160
7.69510 2.75262 12.23080 -0.280157 -0.774959 0.614619
9.41123 2.67437 7.69603 0.158116 -0.528998 1.612681
6.77023 5.07774 11.29635 0.821432 -0.465559 0.869574
7.63549 3.19343 9.59258 -0.729900 0.243293 0.644556
10.01715 3.05975 10.48254 1.518118 0.993050 0.563942
5.85668 10.06745 6.83669 -1.855056 0.367773 0.177414
8.59773 5.51831 6.19393 -0.547827 0.257478 -0.061939
8.76762 9.48460 2.05459 0.253834 0.568727 -1.779778
6.55482 7.17802 5.48456 -0.603494 -0.662423 -1.133156
9.37249 7.10679 1.02986 -0.644738 -0.280872 2.111412
6.23613 9.32543 4.35152 -0.676675 -1.213447 -2.487404
7.21293 7.40603 2.75038 -1.634884 -0.398990 0.365188
5.96276 4.81069 0.39083 -0.964138 1.489828 -0.740173
8.57916 10.14140 12.84666 -0.816840 1.855805 1.241188
9.13175 9.97790 8.49866 -0.406143 0.734280 0.205560
6.90602 7.37476 12.29696 -0.570351 1.847101 -0.998919
8.98971 7.46330 7.81443 0.523200 0.746851 0.763241
6.30305 9.87704 11.51618 0.346433 -0.249035 -0.490159
7.34430 8.26279 9.68627 1.020281 0.300307 0.090672
-0.04920 7.87495 10.54271 -0.839005 0.575673 -2.002502
6.16644 5.05776 7.12753 -2.628910 1.052651 0.855065
8.24844 10.10890 5.86216 -0.368158 -0.358769 -0.042722
4.74404 2.73587 4.02751 0.566422 -0.690524 -1.028939
5.08926 2.78368 10.95354 -1.377122 -1.416010 0.306542
9.78780 2.79669 4.09811 0.534694 -1.878581 -0.302727
9.69713 7.52508 3.95813 -0.044946 2.613008 -0.286423
4.95134 1.63786 4.01022 -0.894398 0.161860 0.323399
4.32673 3.08755 4.93633 -0.434738 -0.019096 1.377667
4.88442 1.69031 11.33588 0.955591 1.348824 -1.496566
4.63141 3.18998 11.85626 -0.313677 1.064604 0.219318
9.84858 1.66569 4.32294 -0.209116 1.333266 -0.727301
9.17686 3.15115 4.88693 -0.583687 0.760779 1.164555
9.44369 6.49041 3.90962 0.367611 -1.276308 0.963395
9.32529 8.12344 4.89951 0.136295 -1.292692 -1.584210
-----------------------------------------------------------------------------------
total drift: 0.038956 0.006532 -0.035778
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -781.2408188990 eV
energy without entropy= -781.3542175409 energy(sigma->0) = -781.27861845
d Force =-0.9368632E-01[-0.158E+02, 0.156E+02] d Energy = 0.1195593E+00-0.213E+00
d Force = 0.1150245E+03[ 0.978E+02, 0.132E+03] d Ewald = 0.1250370E+03-0.100E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 62916 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 98 -------------------------------------------
RANDOM_SEED = 737774777 63558 0
--------------------------------------- Ionic step 99 -------------------------------------------
RANDOM_SEED = 737774777 64200 0
--------------------------------------- Ionic step 100 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: -3.10757 -18.97481 -22.07484 5.53871 -3.52775 5.61354
in kB -3.80000 -23.20280 -26.99358 6.77285 -4.31380 6.86435
external pressure = -18.00 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 6.93 kB
total pressure = -11.07 kB
Total+kin. 2.616 -17.129 -18.704 6.278 -4.367 6.867
volume of cell : 1310.23
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
4.66460 0.69971 1.01681 0.680653 1.586251 2.433980
2.24567 0.55656 5.97230 1.491923 2.080892 -2.184082
3.68611 3.12504 2.62502 1.280530 0.920688 -1.137090
1.45660 2.98906 4.41460 0.470257 0.939336 0.668027
4.71766 0.69947 7.73282 0.733667 -2.476537 -0.049434
2.51838 0.89017 12.98759 -2.763690 -0.556143 -0.879685
3.98393 3.13680 9.39534 1.711941 -0.511500 -0.750015
1.57954 3.18027 11.05376 0.738654 -1.687407 -1.255240
4.36429 5.38908 0.66281 1.514107 -2.231418 1.615738
2.18151 5.66879 5.87625 -2.067966 -1.146999 1.726175
3.70932 7.79586 2.20555 0.970566 0.798979 -0.777329
1.41618 7.75919 4.01659 -0.266991 0.769018 1.274910
4.57252 5.62105 7.46667 2.257394 -3.046035 2.894128
2.25411 5.65228 12.56799 -2.227499 1.463549 -0.247120
3.94313 8.01894 9.14584 0.668901 -1.032784 1.071580
1.56355 8.06202 10.83342 -1.464898 -1.611073 -1.163270
9.62621 0.52468 0.96697 1.739958 0.143300 -0.670145
7.16245 0.72413 5.89544 -0.748569 0.419817 0.402559
8.92527 3.07661 2.51928 -1.073726 -0.268281 -4.121415
6.47882 3.15923 4.13116 0.923087 -0.869175 -1.686648
9.65466 1.01025 7.46436 1.015752 2.535185 0.013427
7.56349 1.27286 12.90292 0.132496 0.277938 1.292493
9.16557 3.47136 9.13811 -0.727183 1.014285 -1.722742
6.83496 3.41854 10.97990 -1.423695 -0.458451 1.090511
9.58451 5.48335 0.69292 -5.100073 1.475068 0.802271
6.99036 5.65235 5.87266 0.885571 -1.489187 -0.755755
8.70974 7.90350 2.44445 1.289822 -0.494504 -1.842224
6.15900 7.72721 3.98283 -0.462330 1.632181 0.021523
9.60391 5.93385 7.39092 -3.999480 3.087454 0.282692
7.27272 5.83108 12.66795 -2.068799 -0.208537 -0.409381
8.83508 8.53177 9.11086 0.459632 -3.620220 0.285897
6.41761 8.31360 11.02521 -1.108796 -0.301458 0.226556
3.92382 4.67217 2.12871 0.254190 0.908428 -1.414510
2.22719 2.20407 5.63347 0.176569 -0.902265 -0.492722
4.14984 2.19570 1.36950 0.163618 0.306142 0.138680
1.60007 4.57607 4.87617 -0.676387 -0.728837 -1.254443
2.11535 2.90861 2.91884 -0.041065 -0.249909 0.512519
0.77875 9.46783 0.31630 -0.616091 0.463122 -1.203259
3.72359 5.46739 13.03271 2.371260 -0.546674 0.144236
4.22195 4.67115 8.80764 -0.390615 -0.027123 0.369658
1.95680 2.34340 12.40290 0.347639 -0.433579 0.258560
4.58148 2.18434 8.10374 -1.400877 4.071947 1.791006
2.05415 4.73093 11.27344 -0.947661 -1.492206 -0.776899
2.41692 2.62758 9.67454 0.603765 1.406478 0.960994
1.16311 0.41651 7.06781 -1.649722 -0.991036 2.133511
3.57265 5.02892 6.36621 0.377122 0.827367 -0.539267
3.90103 9.41594 1.90403 0.115966 -1.750204 0.953058
2.32709 7.14068 5.28314 -0.284708 0.688317 -0.425058
4.03068 6.97153 0.79207 0.577895 0.740270 1.124490
1.38899 9.43846 4.12441 0.486296 -0.735909 1.476362
2.22209 7.44165 2.69982 0.218835 -0.451402 -1.660524
4.66318 7.38465 3.46838 0.167191 -0.224407 -0.181390
0.94532 4.80072 0.25590 3.264738 -1.303763 -0.887125
4.01058 0.80027 13.49260 -0.547337 -1.071728 -2.941068
4.04462 9.54565 8.75460 -0.246399 1.367160 -1.055183
1.75126 7.12856 12.13354 1.043655 0.079071 0.072111
4.54107 7.17848 7.88252 -0.234045 -0.671272 -0.707193
1.97296 9.54667 11.18615 0.203615 1.923361 1.617114
2.42305 7.53254 9.49183 -0.107088 0.533403 0.799908
4.95596 7.82345 10.40607 0.327249 0.022516 1.232946
1.10170 5.69954 7.20472 3.863659 0.065855 -2.251833
3.24674 9.77332 6.14854 -0.392596 0.141164 -0.151254
9.20342 4.61946 2.00428 0.024791 -0.425232 0.460680
7.07352 2.25427 5.34288 0.182550 -1.178682 1.002087
9.48635 2.11263 1.18165 -0.905281 1.627994 1.716915
6.88328 4.62677 4.55941 -0.501369 2.595461 0.495910
7.30935 2.76587 2.71396 -0.013531 0.490461 0.567357
6.21788 0.68394 0.65570 1.235372 0.408922 -0.393942
8.78724 5.65590 13.07210 1.487339 0.001933 0.478129
9.38668 5.05174 8.66750 -0.174350 -2.244918 2.406766
7.76601 2.75829 12.22558 -0.883012 -0.662028 -0.104984
9.38957 2.67680 7.71072 0.320394 -2.079547 0.270981
6.74680 5.02452 11.29589 0.936146 0.236098 0.850896
7.63477 3.17998 9.60395 0.157403 -0.014778 -0.616389
10.03738 3.12025 10.44504 1.215588 0.766770 0.612060
5.77787 10.08397 6.82092 0.662702 0.101627 -0.632072
8.56511 5.48728 6.19524 1.242675 0.339409 0.100978
8.79040 9.48887 1.99522 -0.178767 -1.073853 0.393566
6.53099 7.18190 5.46162 -0.051114 -1.999822 0.212741
9.35716 7.09463 1.05965 -0.643414 -0.094566 1.771033
6.22737 9.30970 4.35830 -0.038038 0.308995 -1.089560
7.20745 7.39605 2.78697 -0.646593 -0.185462 -0.431226
5.96907 4.75618 0.37071 -2.081706 1.777084 -0.125644
8.53280 10.19328 12.88914 -0.355295 0.705714 0.148228
9.15319 9.96361 8.51895 -0.528261 1.364479 -0.257322
6.89856 7.39535 12.32880 -0.332247 0.817170 -1.184078
8.98373 7.48566 7.79080 0.693393 -0.319962 0.796250
6.32588 9.89162 11.52900 -0.340127 -1.822904 -1.783661
7.32239 8.24118 9.68749 1.337815 0.438722 -0.163874
-0.06922 7.86449 10.53728 0.048580 0.523982 -1.083490
6.16948 5.05247 7.13381 -2.336586 1.581536 0.018005
8.25925 10.10380 5.86098 -0.343994 -0.482157 0.240562
4.75523 2.72144 4.02757 -0.551129 0.155149 1.179046
5.03188 2.77870 10.99882 0.229370 2.665283 -1.582949
9.74924 2.78883 4.00654 0.138806 1.061373 4.102114
9.69633 7.53881 3.93802 0.939039 -1.755789 -2.176612
4.83508 1.62618 3.87226 -0.190797 -0.109023 0.623497
4.44354 3.04917 5.06895 -0.435611 -0.867075 -1.143502
4.99453 1.70934 11.13294 -0.220837 -0.333797 0.532873
4.60069 3.47612 11.80922 0.228837 -1.408596 -0.698606
9.68085 1.75136 4.21392 0.214121 -1.723674 0.043574
9.19454 3.14377 4.99189 0.671722 -0.239220 -1.685578
9.50770 6.45328 4.08574 0.573671 0.095363 -0.289351
9.46025 7.91818 4.86381 -1.278141 1.859042 2.324268
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = -781.77650599 eV
ML energy without entropy= -781.77650599 ML energy(sigma->0) = -781.77650599
RANDOM_SEED = 737774777 64842 0
mean value of Nose-termostat : 1.000 mean value of : 568.877
mean temperature /<1/S> : 568.877
--------------------------------------- Ionic step 101 -------------------------------------------
RANDOM_SEED = 737774777 65484 0
--------------------------------------- Ionic step 102 -------------------------------------------
RANDOM_SEED = 737774777 66126 0
--------------------------------------- Ionic step 103 -------------------------------------------
RANDOM_SEED = 737774777 66768 0
--------------------------------------- Ionic step 104 -------------------------------------------
RANDOM_SEED = 737774777 67410 0
--------------------------------------- Ionic step 105 -------------------------------------------
RANDOM_SEED = 737774777 68052 0
--------------------------------------- Ionic step 106 -------------------------------------------
RANDOM_SEED = 737774777 68694 0
--------------------------------------- Ionic step 107 -------------------------------------------
--------------------------------------------
Iteration 107( 1) number of electron 511.9999839 magnetization
--------------------------------------------
Iteration 107( 2) number of electron 511.9999839 magnetization
--------------------------------------------
Iteration 107( 3) number of electron 511.9999839 magnetization
--------------------------------------------
Iteration 107( 4) number of electron 511.9999944 magnetization
--------------------------------------------
Iteration 107( 5) number of electron 511.9999944 magnetization
--------------------------------------------
Iteration 107( 6) number of electron 511.9999943 magnetization
--------------------------------------------
Iteration 107( 7) number of electron 511.9999942 magnetization
--------------------------------------------
Iteration 107( 8) number of electron 511.9999943 magnetization
--------------------------------------------
Iteration 107( 9) number of electron 511.9999943 magnetization
--------------------------------------------
Iteration 107( 10) number of electron 511.9999943 magnetization
--------------------------------------------
Iteration 107( 11) number of electron 511.9999943 magnetization
--------------------------------------------
Iteration 107( 12) number of electron 511.9999943 magnetization
--------------------------------------------
Iteration 107( 13) number of electron 511.9999943 magnetization
--------------------------------------------
Iteration 107( 14) number of electron 511.9999943 magnetization
--------------------------------------------
Iteration 107( 15) number of electron 511.9999943 magnetization
--------------------------------------------
Iteration 107( 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 -0.5248047 -19.1149649 -8.3772906 -6.6583942 13.6229223 0.1687837
in kB -0.6429629 -23.4186419 -10.2634124 -8.1575117 16.6900824 0.2067848
external PRESSURE = -11.4416724 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.44 kB
total pressure = -4.00 kB
Total+kin. 6.028 -14.230 -3.798 -9.589 15.860 -1.308
energy-cutoff : 400.00
volume of cell : 1307.74
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74751 0.77446 1.02937 -2.160739 -2.468036 0.270115
2.28955 0.58392 5.84388 -1.625716 1.625750 2.945382
3.67877 3.09333 2.63595 -0.220242 1.023662 1.379832
1.40396 3.06369 4.44065 -0.063328 -1.178625 0.357902
4.73195 0.65252 7.72153 -1.764060 2.990318 -0.108691
2.42492 0.90515 13.00543 1.252248 -0.373067 -1.496190
4.03558 3.12373 9.36855 -1.877410 1.510690 0.602574
1.57499 3.14770 11.03402 2.997440 -1.161616 -1.778650
4.35234 5.30178 0.78123 -1.309129 2.035579 -0.949255
2.13948 5.68825 5.84824 0.238222 0.879117 1.347449
3.72495 7.83384 2.25593 0.196201 0.510377 -1.183297
1.32892 7.83728 4.04035 2.037025 -0.254520 -0.865834
4.57971 5.47036 7.57007 0.065897 1.665335 -0.853966
2.16397 5.63114 12.53785 3.190358 -0.914919 0.837746
3.92809 7.99034 9.12224 0.504357 -0.184053 1.513088
1.54680 8.09339 10.81717 -1.539948 -0.330427 -0.484630
9.68797 0.55834 0.90135 -4.210772 0.419311 1.866275
7.14531 0.68604 5.90447 0.055334 0.833654 -2.685484
8.86198 3.02532 2.41764 0.210651 2.491021 1.818801
6.50352 3.18483 4.08355 -0.839113 -2.528042 1.887841
9.73606 0.98385 7.42146 -1.012964 -0.225073 0.434897
7.53484 1.26580 12.86452 0.172249 0.842987 -0.447709
9.15023 3.45779 9.06432 -0.043480 -0.362468 2.083596
6.82078 3.33579 10.98350 0.138997 0.655823 -0.697036
9.48206 5.53679 0.61240 0.391322 -1.751051 2.926992
7.04672 5.61034 5.85457 -2.281440 1.131809 2.064003
8.74975 7.84108 2.42272 -1.267094 1.203860 -0.114816
6.17871 7.79528 3.99843 0.455778 0.318213 1.322742
9.50520 5.95157 7.36258 2.554931 0.546788 2.673489
7.20498 5.73220 12.67328 -1.660554 1.571367 -0.328059
8.86567 8.41802 9.10805 0.422135 1.121493 -1.123654
6.45605 8.28188 11.03413 -1.296389 -0.066344 0.377564
3.79686 4.68378 2.17367 0.679669 -0.476179 0.134167
2.20169 2.17832 5.66215 -0.602201 1.580846 -1.447842
4.17736 2.18590 1.42864 -0.007907 1.312968 -0.946172
1.57620 4.62265 4.79891 -0.420826 0.425299 -0.376961
2.09882 2.87700 2.97667 0.158741 -0.500012 -0.267810
0.69582 9.47311 0.28829 1.972026 -0.293488 -0.683281
3.77344 5.42559 13.05747 -1.864064 0.065456 -1.126539
4.13677 4.77116 8.90695 -0.655474 -2.328890 1.682130
1.90400 2.31545 12.41443 0.052698 0.995411 0.106445
4.58295 2.33856 8.11765 0.883371 -3.126765 -2.310777
1.98227 4.71297 11.21510 -0.291050 -0.564462 0.358322
2.42187 2.61287 9.58729 0.956602 1.467645 2.175761
0.72147 9.86707 6.64875 0.517566 -0.072771 -0.666182
3.62118 5.15710 6.27522 0.112792 0.226021 0.341907
3.96765 9.48006 1.98152 0.052076 -1.387368 -0.456546
2.29127 7.21746 5.20827 -0.409038 -1.282684 1.369626
4.07698 7.00846 0.84649 0.644655 -1.260630 1.267026
1.45968 9.48645 4.10765 -0.487524 -1.335037 -1.171044
2.20653 7.42479 2.71022 -0.069120 0.528086 -0.761705
4.72862 7.44344 3.47220 -1.098996 -0.779629 -0.112450
1.00595 4.70204 0.31128 -1.582482 0.410766 0.514738
3.98397 0.79047 13.40590 1.332768 0.674882 0.837813
4.00842 9.57696 8.74093 0.001682 -0.485854 -0.057625
1.71850 7.07580 12.09511 0.378142 2.046780 -0.686878
4.48064 7.09842 7.90308 -0.288660 -0.294696 -0.294115
1.90925 9.62851 11.24852 -0.527541 -1.446368 -0.090897
2.27813 7.66908 9.38325 1.797523 0.411225 1.432147
4.98442 7.86902 10.44077 -1.563500 -0.327198 -0.567552
1.13150 5.67383 7.17343 -0.354303 -0.192895 -0.796096
3.16877 9.84523 6.17024 2.769201 -0.207035 0.997228
9.22072 4.61417 2.01554 -0.302908 0.244125 -0.786141
7.13520 2.17417 5.29219 -0.685768 1.551307 -0.298139
9.39581 2.15777 1.21972 0.913687 -1.983175 -1.768031
6.85740 4.70387 4.59275 -0.928455 -1.648039 -2.239338
7.24452 2.76575 2.68975 0.115737 0.805287 -0.293379
6.28874 0.75359 0.62594 -0.976349 0.640287 1.023055
8.74372 5.54067 13.10993 -0.384198 0.210698 -0.816439
9.34007 4.99693 8.70949 0.158854 1.567540 -1.246587
7.78929 2.75390 12.18902 -1.045822 -1.501001 0.443833
9.42498 2.55909 7.78946 0.701891 -0.844886 -1.753995
6.78604 4.93336 11.32926 0.530360 0.474174 0.117705
7.66688 3.09528 9.59573 -1.124988 -0.022413 0.178536
10.09522 3.23075 10.41454 -2.651496 -0.323727 -0.947843
5.72501 10.10096 6.74768 0.019679 -0.488846 1.152837
8.59280 5.43993 6.19537 0.159442 -0.484571 -0.965716
8.82602 9.46373 1.95871 0.244273 -1.066381 -0.019561
6.56436 7.14327 5.48717 0.122720 -0.509855 -0.839899
9.27088 7.09158 1.10304 0.467519 -1.431478 -1.516822
6.22500 9.38414 4.25003 0.177000 0.356536 0.363382
7.22120 7.37557 2.85961 0.950858 0.003471 -1.328010
5.82284 4.77068 0.35449 1.193890 0.535308 0.000097
8.43898 10.26799 12.92681 2.844449 -0.254522 0.793408
9.15188 9.98673 8.54541 -0.928814 -1.718513 -0.064910
6.91932 7.35223 12.31258 0.145911 -0.465784 -0.424467
9.05620 7.44918 7.77937 -0.332434 0.682357 0.915687
6.29921 9.83987 11.56576 -0.049474 -1.228727 -1.654647
7.38494 8.16766 9.71763 0.657198 0.225618 -0.312615
-0.08419 7.86912 10.52725 1.111900 0.018491 0.196472
6.12040 5.16880 7.19534 1.396774 -0.030674 -1.459664
8.21074 10.05209 5.84637 1.884305 -0.162508 1.935379
4.68173 2.62438 4.11038 0.750645 0.776692 -0.560722
5.02377 2.91040 10.88860 -1.326717 -1.984831 3.085531
9.68844 2.77022 4.07713 1.782674 -0.941396 -1.717439
9.68339 7.47380 3.92226 -0.062966 1.856212 0.141898
4.55926 1.53719 4.22015 0.760701 -0.291282 -0.679781
4.22212 2.86080 5.05748 -0.096814 1.116433 0.505934
4.76874 1.83858 11.31539 0.847246 1.174358 -1.364331
4.46620 3.38921 11.79972 1.085782 0.247047 -1.460984
9.93032 1.68310 4.18244 -0.537809 0.337012 -0.103795
9.08134 3.03664 4.88015 -1.120611 0.488018 1.502369
-0.15035 6.03869 4.29427 -0.489608 -0.277375 0.246237
9.14758 8.12163 4.67434 0.258752 -0.993856 0.034982
-----------------------------------------------------------------------------------
total drift: 0.034610 0.019472 0.003944
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -782.1015889971 eV
energy without entropy= -782.1117971506 energy(sigma->0) = -782.10499171
d Force = 0.8754602E+00[-0.132E+02, 0.150E+02] d Energy = 0.8607701E+00 0.147E-01
d Force =-0.2270196E+02[-0.502E+02, 0.482E+01] d Ewald =-0.4792036E+01-0.179E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 69336 0
maximum distance moved by ions : 0.13E-01
--------------------------------------- Ionic step 108 -------------------------------------------
RANDOM_SEED = 737774777 69978 0
--------------------------------------- Ionic step 109 -------------------------------------------
RANDOM_SEED = 737774777 70620 0
--------------------------------------- Ionic step 110 -------------------------------------------
RANDOM_SEED = 737774777 71262 0
--------------------------------------- Ionic step 111 -------------------------------------------
RANDOM_SEED = 737774777 71904 0
--------------------------------------- Ionic step 112 -------------------------------------------
RANDOM_SEED = 737774777 72546 0
--------------------------------------- Ionic step 113 -------------------------------------------
RANDOM_SEED = 737774777 73188 0
--------------------------------------- Ionic step 114 -------------------------------------------
RANDOM_SEED = 737774777 73830 0
--------------------------------------- Ionic step 115 -------------------------------------------
RANDOM_SEED = 737774777 74472 0
--------------------------------------- Ionic step 116 -------------------------------------------
RANDOM_SEED = 737774777 75114 0
--------------------------------------- Ionic step 117 -------------------------------------------
--------------------------------------------
Iteration 117( 1) number of electron 511.9999943 magnetization
--------------------------------------------
Iteration 117( 2) number of electron 511.9999943 magnetization
--------------------------------------------
Iteration 117( 3) number of electron 511.9999943 magnetization
--------------------------------------------
Iteration 117( 4) number of electron 512.0000115 magnetization
--------------------------------------------
Iteration 117( 5) number of electron 512.0000116 magnetization
--------------------------------------------
Iteration 117( 6) number of electron 512.0000117 magnetization
--------------------------------------------
Iteration 117( 7) number of electron 512.0000116 magnetization
--------------------------------------------
Iteration 117( 8) number of electron 512.0000117 magnetization
--------------------------------------------
Iteration 117( 9) number of electron 512.0000116 magnetization
--------------------------------------------
Iteration 117( 10) number of electron 512.0000117 magnetization
--------------------------------------------
Iteration 117( 11) number of electron 512.0000117 magnetization
--------------------------------------------
Iteration 117( 12) number of electron 512.0000117 magnetization
--------------------------------------------
Iteration 117( 13) number of electron 512.0000117 magnetization
--------------------------------------------
Iteration 117( 14) number of electron 512.0000117 magnetization
--------------------------------------------
Iteration 117( 15) number of electron 512.0000117 magnetization
--------------------------------------------
Iteration 117( 16) number of electron 512.0000117 magnetization
--------------------------------------------
Iteration 117( 17) 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 0.7360221 -1.8460624 -2.0454062 7.2520203 -16.0923714 9.7619993
in kB 0.9049555 -2.2697745 -2.5148722 8.9165195 -19.7859268 12.0025942
external PRESSURE = -1.2932304 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.34 kB
total pressure = 5.04 kB
Total+kin. 7.302 4.447 3.381 9.166 -19.883 12.258
energy-cutoff : 400.00
volume of cell : 1303.09
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72730 0.72472 1.06090 -3.762087 2.525802 -0.091996
2.26125 0.65551 5.87811 -0.087370 1.167023 0.860260
3.66125 3.12205 2.73196 -1.015403 -0.637503 -0.922274
1.35040 3.05859 4.45488 0.566202 0.329903 0.275091
4.69758 0.72658 7.64943 1.322517 0.215914 0.131087
2.46551 0.92101 12.95647 -1.003046 0.489465 0.936262
4.00074 3.13576 9.37631 0.457836 -0.727746 -2.492638
1.58985 3.04015 10.94049 -2.033271 1.855469 2.937169
4.25667 5.32277 0.78222 0.600044 -1.443179 1.119299
2.13373 5.72350 5.82533 0.313647 -1.058998 1.726966
3.69679 7.89804 2.32028 1.078488 -2.468475 -2.416150
1.31529 7.87690 4.06947 0.375703 -0.295586 -1.199992
4.53368 5.48820 7.59781 1.378270 0.869134 1.706831
2.23043 5.61489 12.53884 -2.238679 -0.995803 -0.563543
3.89996 8.06302 9.17980 2.056142 -1.224067 -0.981052
1.49805 8.11890 10.75556 1.275085 -2.001841 2.850119
9.55894 0.59002 1.03913 3.368478 -0.492533 -2.602161
7.18997 0.68846 5.79140 -0.846279 -0.657500 1.182721
8.80246 3.11506 2.54831 0.616188 -1.773783 -1.065199
6.46646 3.07704 4.08952 -0.674420 2.023294 -1.597562
9.71801 0.89175 7.40182 1.325324 1.131377 0.903083
7.50370 1.18672 12.85434 2.186219 -1.406311 2.111821
9.07376 3.43909 9.02800 1.298430 -0.113123 1.824439
6.84421 3.26064 10.86226 -0.400759 0.816346 2.318168
9.46647 5.39710 0.72385 -0.572249 1.703066 -3.184693
7.01564 5.60727 5.87596 -2.146471 -0.499526 -2.937524
8.72112 7.87682 2.40523 -0.377091 -1.844399 -1.256620
6.16869 7.79066 4.03546 0.305033 0.211279 -2.580874
9.52581 5.90799 7.43223 0.699495 1.724799 -2.844643
7.10354 5.69179 12.69618 1.567601 -0.393940 -0.520050
8.92458 8.37913 9.08121 -1.093327 0.000026 0.659640
6.44812 8.14461 10.99725 -0.088700 1.801554 -1.508562
3.70515 4.66912 2.25184 0.857310 0.962212 -1.437980
2.23236 2.29542 5.61980 -0.543859 -0.987937 0.830874
4.20798 2.28301 1.46613 0.631025 -1.923485 -0.892218
1.57886 4.72009 4.68692 -0.567043 -1.249645 0.045697
2.06816 2.78529 3.06232 1.091370 -0.179882 -1.477452
0.70185 9.51163 0.32300 -0.087515 1.062333 0.234746
3.76020 5.39161 12.98238 0.488232 0.289201 0.385208
4.05977 4.74538 9.00168 0.344506 -0.810974 -1.198927
1.94727 2.39438 12.37771 0.720341 -1.459779 0.717356
4.52429 2.30901 7.94405 -0.598266 1.115521 1.548207
1.95663 4.61276 11.22360 -0.071129 1.210759 0.914851
2.46699 2.66774 9.71425 1.602290 -1.155074 -2.607229
0.76970 9.70469 6.66603 -1.083286 1.345065 0.489484
3.68570 5.23443 6.28116 -2.380768 -0.071252 -1.266643
3.98739 9.40481 1.95227 -0.064603 0.652094 0.469201
2.22346 7.23335 5.27120 0.137977 0.184609 0.172639
4.20682 6.90202 1.01302 -0.823674 1.748635 0.705860
1.42158 9.54302 4.13600 -0.144329 -1.040178 0.131922
2.17013 7.60600 2.63151 -1.978358 -0.345635 1.393107
4.70133 7.45603 3.46578 0.332440 -0.573728 1.764762
0.96792 4.67962 0.34981 0.574503 0.278313 -0.738359
4.07332 0.88207 13.32828 -0.662467 -0.106400 -0.087486
3.96671 9.55715 8.66694 0.340956 1.551834 -0.332815
1.76990 7.11299 12.13827 0.697677 1.027954 -1.877816
4.41293 7.04164 8.03857 0.056196 0.085826 -0.876783
1.71995 9.58399 11.33524 0.567858 0.192274 -0.820226
2.36127 7.78049 9.39905 -1.774370 -0.352071 1.762359
4.94524 7.85319 10.37691 0.818220 -0.130401 1.770188
1.10842 5.63644 7.15080 0.842512 -0.181147 -1.105555
3.23205 9.90832 6.13932 -0.366254 -0.337354 -1.162709
9.14153 4.54810 1.97102 0.200108 0.133262 3.040650
7.18328 2.21390 5.23783 0.240439 -0.948023 1.508902
9.32563 2.12323 1.30286 -0.369326 1.601951 1.162261
6.78744 4.69479 4.43035 -0.320244 0.225169 1.887165
7.18705 2.90864 2.58522 -0.663596 -0.366795 1.494745
6.20550 0.66142 0.64072 2.455413 0.167572 -0.107043
8.64990 5.48964 13.16790 -0.007302 0.325663 -0.175153
9.36330 5.02253 8.67457 -0.841600 -3.111905 2.717604
7.56854 2.66110 12.27942 -0.474279 0.104715 -2.099909
9.48091 2.54192 7.75879 0.632659 -1.770900 -1.514009
6.89777 4.79144 11.32549 0.165658 2.348865 0.456523
7.57522 2.98687 9.47843 0.719305 0.089260 -1.264672
9.95635 3.15847 10.42726 0.080117 0.066876 -1.310296
5.72700 9.96050 6.73008 0.641775 1.057394 -0.635449
8.53737 5.34384 6.21224 1.960897 0.672185 0.842899
8.93268 9.44979 2.06385 -0.772689 -0.880303 1.176618
6.52816 7.16302 5.45849 0.862027 -1.449175 0.815468
9.27308 7.01154 1.03161 -0.367308 0.556279 1.934307
6.20708 9.42358 4.16964 0.788262 0.075484 0.441509
7.21517 7.32245 2.79517 -0.886198 0.940211 0.379951
5.79081 4.76299 0.41597 -0.868653 0.738669 -0.036043
8.58365 10.25836 12.94508 -2.614722 0.478370 -0.626683
9.08180 9.84932 8.50015 0.025327 1.247581 -0.256364
6.98523 7.26057 12.20715 -0.605043 -0.809519 0.312486
9.10075 7.38996 7.87038 0.046453 -0.664457 -1.705254
6.38256 9.68136 11.63204 -0.528986 -1.509061 -2.178838
7.47381 8.13941 9.67800 -2.103371 -0.157766 1.534211
-0.01121 7.80273 10.46487 -0.614993 -0.342818 0.199409
6.11827 5.19881 7.13825 -1.166943 -0.428548 0.993678
8.24810 9.92092 5.95029 -1.506400 0.385105 -0.927396
4.66675 2.62782 4.12584 2.330587 -1.312768 0.484749
5.08203 2.90592 10.75138 -0.053022 -0.647164 3.411302
9.62083 2.72571 4.18987 0.326121 0.741191 -1.620751
9.54474 7.46476 3.98684 1.231049 1.222675 -0.155972
4.76118 1.51038 4.39395 -0.663971 1.293470 -0.778202
4.42260 3.11639 5.03230 -0.694264 0.636555 1.337041
5.14053 1.98027 11.41949 -1.092530 0.345881 -1.152892
4.63861 3.68639 11.49502 0.656428 -0.934754 -0.818934
9.41179 1.65365 4.34517 0.552389 0.456558 0.350144
9.21880 3.40443 4.90687 -1.204959 0.170130 1.083390
9.44723 6.38406 3.88467 0.603165 -0.376168 0.385956
8.99331 7.80580 4.90558 0.500267 -0.000261 -0.834530
-----------------------------------------------------------------------------------
total drift: 0.007088 0.002515 -0.015737
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -781.3550861485 eV
energy without entropy= -781.4359778556 energy(sigma->0) = -781.38205005
d Force =-0.7217997E+00[-0.142E+02, 0.128E+02] d Energy =-0.7465028E+00 0.247E-01
d Force =-0.3920526E+02[-0.478E+02,-0.306E+02] d Ewald =-0.1633105E+02-0.229E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 75756 0
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 118 -------------------------------------------
RANDOM_SEED = 737774777 76398 0
--------------------------------------- Ionic step 119 -------------------------------------------
RANDOM_SEED = 737774777 77040 0
--------------------------------------- Ionic step 120 -------------------------------------------
RANDOM_SEED = 737774777 77682 0
--------------------------------------- Ionic step 121 -------------------------------------------
RANDOM_SEED = 737774777 78324 0
--------------------------------------- Ionic step 122 -------------------------------------------
RANDOM_SEED = 737774777 78966 0
--------------------------------------- Ionic step 123 -------------------------------------------
RANDOM_SEED = 737774777 79608 0
--------------------------------------- Ionic step 124 -------------------------------------------
--------------------------------------------
Iteration 124( 1) number of electron 512.0000117 magnetization
--------------------------------------------
Iteration 124( 2) number of electron 512.0000117 magnetization
--------------------------------------------
Iteration 124( 3) number of electron 512.0000117 magnetization
--------------------------------------------
Iteration 124( 4) number of electron 511.9999938 magnetization
--------------------------------------------
Iteration 124( 5) number of electron 511.9999939 magnetization
--------------------------------------------
Iteration 124( 6) number of electron 511.9999940 magnetization
--------------------------------------------
Iteration 124( 7) number of electron 511.9999939 magnetization
--------------------------------------------
Iteration 124( 8) number of electron 511.9999939 magnetization
--------------------------------------------
Iteration 124( 9) number of electron 511.9999939 magnetization
--------------------------------------------
Iteration 124( 10) number of electron 511.9999939 magnetization
--------------------------------------------
Iteration 124( 11) number of electron 511.9999939 magnetization
--------------------------------------------
Iteration 124( 12) number of electron 511.9999939 magnetization
--------------------------------------------
Iteration 124( 13) number of electron 511.9999939 magnetization
--------------------------------------------
Iteration 124( 14) number of electron 511.9999939 magnetization
--------------------------------------------
Iteration 124( 15) number of electron 511.9999939 magnetization
--------------------------------------------
Iteration 124( 16) number of electron 511.9999939 magnetization
--------------------------------------------
Iteration 124( 17) number of electron 511.9999939 magnetization
--------------------------------------------
Iteration 124( 18) number of electron 511.9999939 magnetization
--------------------------------------------
Iteration 124( 19) number of electron 511.9999939 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 3.1645666 5.2767256 5.0655115 1.8587943 -9.7242334 1.8731803
in kB 3.9023370 6.5069135 6.2464581 2.2921438 -11.9912898 2.3098837
external PRESSURE = 5.5519029 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.60 kB
total pressure = 12.15 kB
Total+kin. 9.682 12.937 13.841 2.597 -12.662 2.509
energy-cutoff : 400.00
volume of cell : 1299.27
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62348 0.73219 1.09188 1.372183 0.806381 -0.546284
2.22908 0.65890 5.90992 0.182544 -0.013263 0.021487
3.68671 3.21231 2.74443 -0.913369 -1.385180 -0.433015
1.35341 3.05179 4.53052 0.091384 0.947409 -2.138170
4.77672 0.79712 7.61231 -1.798896 -1.679275 -0.540522
2.47614 0.91590 12.95274 0.774977 -0.471733 -0.670055
3.98044 3.13917 9.33319 0.708379 -0.696621 -0.677118
1.53706 3.14320 10.97501 0.544410 -3.228977 -1.225078
4.18127 5.40118 0.75244 3.314005 -2.117427 1.675440
2.12837 5.71943 5.85059 -1.051509 -0.168838 -0.210747
3.66473 7.81692 2.32795 1.278191 -0.384596 1.322814
1.26344 7.88854 4.02877 1.201778 0.140775 2.687241
4.50782 5.51370 7.60258 0.617556 0.864068 -1.100977
2.16142 5.60762 12.46493 0.827514 -0.241802 3.173753
3.88825 8.01262 9.21955 1.432110 2.587127 0.153821
1.54387 8.01040 10.86304 -1.778853 2.185406 0.226504
9.60282 0.52538 1.03041 1.910671 3.102229 0.684245
7.22794 0.69017 5.82532 -0.982690 0.395517 -0.104170
8.74224 3.05530 2.59133 0.763948 1.173491 -1.376460
6.43384 3.12867 4.07142 -1.246188 -0.908227 5.053727
9.73056 0.90850 7.45290 -1.381516 -1.333634 -1.746804
7.52461 1.12497 12.93144 -2.411037 0.457355 -3.430649
9.03862 3.39027 9.03277 0.356237 -3.584208 -0.253443
6.78838 3.26417 10.86221 -0.862723 1.657235 -0.319513
9.43516 5.35291 0.67121 -0.946931 0.916397 4.612240
6.96668 5.61587 5.77851 -0.072253 -0.759557 2.832351
8.64442 7.86015 2.40297 -0.029048 -2.759156 0.288113
6.16055 7.82758 4.00599 0.253671 0.066797 -1.242420
9.49974 5.85996 7.41537 1.552409 0.724451 -0.454054
7.11038 5.70490 12.71256 -0.495140 -2.365489 -1.114407
8.88250 8.36059 9.17896 -0.514478 -0.456936 -2.876297
6.45282 8.09936 10.93635 -3.023105 1.541205 5.167268
3.71952 4.77631 2.24556 0.335892 -0.280864 -1.185844
2.23426 2.26581 5.64613 -0.912597 0.205604 0.798335
4.21397 2.28041 1.44147 -0.109194 -0.184767 0.766611
1.54608 4.73434 4.66337 -0.087404 -1.258578 0.485373
2.15015 2.69552 3.10629 0.295731 0.747273 -0.245418
0.77599 9.67519 0.42917 -0.419791 -0.135684 0.031638
3.72386 5.45821 12.97531 -1.238641 0.069471 -1.004154
4.08505 4.73307 8.93381 -0.546677 -0.870950 0.480345
2.05979 2.34313 12.32210 -0.692574 1.289275 -0.337266
4.39557 2.37651 7.87586 0.822143 -0.320049 1.023788
1.99393 4.67309 11.20187 -0.965655 -0.078723 -0.844587
2.48365 2.56724 9.67787 -1.281125 1.203341 0.885681
0.69057 9.79857 6.67042 0.987637 0.367013 0.146238
3.61476 5.22686 6.23596 0.793821 -0.110455 1.184720
3.98098 9.33922 1.99065 -0.184882 1.489712 -0.096488
2.15733 7.25725 5.37368 -0.688730 0.451950 -1.751089
4.19191 6.96972 1.07431 -0.338087 -0.191096 -1.684357
1.39183 9.49158 4.21923 -0.016909 0.838734 -0.100081
2.10918 7.66953 2.67223 -0.075550 -1.207194 -0.705922
4.69698 7.35623 3.53625 -1.216615 0.476599 0.251456
0.96083 4.70761 0.33626 0.471508 -0.072891 -1.363269
4.14716 0.86957 13.24635 -2.273566 -0.306620 0.105599
3.99028 9.58072 8.66896 0.509638 0.172683 -0.324580
1.82079 7.12409 12.14444 0.552124 -0.196569 0.330733
4.36077 7.07985 8.05730 0.445466 -1.376013 -1.676103
1.67607 9.54569 11.36071 0.506605 0.063070 0.542938
2.30646 7.82872 9.48731 1.087472 -1.001907 -0.001783
4.91979 7.85476 10.51212 -1.687067 -0.687608 -0.841020
1.12912 5.60948 7.13498 -0.841887 -0.528242 0.525451
3.23027 9.94235 6.06837 1.860623 0.078844 1.225949
9.16836 4.55582 2.16946 0.423105 1.699360 -1.991307
7.27479 2.21330 5.30068 -1.713041 0.837013 -0.380309
9.36983 2.16360 1.41592 -0.016762 -2.742065 -1.545260
6.73833 4.65386 4.53012 -0.491692 0.511973 -0.225188
7.11424 2.92838 2.71689 1.396791 -0.969034 -3.326003
6.23823 0.60019 0.68511 -1.329119 0.473603 1.710277
8.26708 4.92043 -0.29097 0.599106 -0.388593 -0.864391
9.39512 4.83944 8.66699 0.277869 2.853346 -0.558887
7.43312 2.65345 12.17735 1.466156 -3.187275 1.932022
9.47962 2.45054 7.71706 -0.335129 1.681729 0.675182
6.91875 4.88660 11.28084 -0.142061 -0.854247 -0.459313
7.52415 2.96693 9.39300 -0.640438 0.331233 0.824757
9.91493 3.08163 10.37761 1.791608 0.443257 0.966855
5.72943 9.87573 6.66368 -0.853368 1.539411 1.121214
8.56704 5.30809 6.20555 -1.366615 0.856981 -0.319066
8.96394 9.43402 2.14831 -0.933093 0.068141 -1.332415
6.51907 7.15222 5.45473 0.587998 -0.552704 -0.301692
9.23585 6.96084 1.16428 0.231486 -0.653665 -1.156849
6.34784 9.44474 4.21221 -0.334871 -1.377830 -1.346389
7.11545 7.29760 2.73243 -0.122021 1.374080 0.355867
5.78793 4.73361 0.41182 -2.533194 1.422349 0.661968
8.55766 10.34868 12.92165 1.093572 -0.550421 0.626640
9.14200 9.78612 8.49029 -0.683233 -0.116532 2.043810
6.92817 7.15981 12.17693 -0.495588 2.501516 -0.564639
9.12053 7.33745 7.91912 -0.760540 -0.103094 0.127896
6.40757 9.60885 11.58081 0.750834 1.167862 0.473942
7.41701 8.16946 9.79205 2.911281 -0.314444 -4.182916
0.01422 7.75113 10.44768 0.663973 -0.688388 2.168334
6.05991 5.20487 7.19460 0.956072 0.308625 -1.612089
8.17233 9.86026 6.01770 2.214035 0.586900 1.290296
4.67057 2.69927 4.22542 0.347771 2.303537 0.491657
5.00259 2.84693 10.85132 0.262889 -2.183716 -2.238989
9.56826 2.76546 4.11381 0.431109 0.469629 3.640045
9.56049 7.55342 3.91759 -1.031714 -0.833278 1.709769
4.50323 1.64976 4.26888 -0.047527 -1.225657 0.097657
4.33187 3.16807 5.21357 0.263658 -0.491470 -1.271812
4.72734 1.79345 11.17289 0.589711 1.118026 -0.090987
4.67652 3.57148 11.52680 -1.015822 1.180200 1.681675
9.46885 1.71375 4.36225 0.606731 -0.712487 -0.220083
8.96880 3.11781 5.03211 0.911255 0.246053 -1.289560
-0.15951 6.12391 4.31376 -0.874036 0.937301 -0.321941
8.80141 7.97704 4.73359 2.177744 -0.621587 -1.065149
-----------------------------------------------------------------------------------
total drift: 0.000831 0.001920 -0.003658
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -781.0504145246 eV
energy without entropy= -781.0727955128 energy(sigma->0) = -781.05787485
d Force =-0.3924262E+00[-0.137E+02, 0.129E+02] d Energy =-0.3046716E+00-0.878E-01
d Force =-0.1330351E+02[-0.491E+02, 0.225E+02] d Ewald = 0.5820690E+01-0.191E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 80250 0
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 125 -------------------------------------------
RANDOM_SEED = 737774777 80892 0
--------------------------------------- Ionic step 126 -------------------------------------------
RANDOM_SEED = 737774777 81534 0
--------------------------------------- Ionic step 127 -------------------------------------------
RANDOM_SEED = 737774777 82176 0
--------------------------------------- Ionic step 128 -------------------------------------------
RANDOM_SEED = 737774777 82818 0
--------------------------------------- Ionic step 129 -------------------------------------------
RANDOM_SEED = 737774777 83460 0
--------------------------------------- Ionic step 130 -------------------------------------------
RANDOM_SEED = 737774777 84102 0
--------------------------------------- Ionic step 131 -------------------------------------------
RANDOM_SEED = 737774777 84744 0
--------------------------------------- Ionic step 132 -------------------------------------------
RANDOM_SEED = 737774777 85386 0
--------------------------------------- Ionic step 133 -------------------------------------------
RANDOM_SEED = 737774777 86028 0
--------------------------------------- Ionic step 134 -------------------------------------------
--------------------------------------------
Iteration 134( 1) number of electron 511.9999939 magnetization
--------------------------------------------
Iteration 134( 2) number of electron 511.9999939 magnetization
--------------------------------------------
Iteration 134( 3) number of electron 511.9999939 magnetization
--------------------------------------------
Iteration 134( 4) number of electron 511.9999755 magnetization
--------------------------------------------
Iteration 134( 5) number of electron 511.9999756 magnetization
--------------------------------------------
Iteration 134( 6) number of electron 511.9999757 magnetization
--------------------------------------------
Iteration 134( 7) number of electron 511.9999757 magnetization
--------------------------------------------
Iteration 134( 8) number of electron 511.9999757 magnetization
--------------------------------------------
Iteration 134( 9) number of electron 511.9999757 magnetization
--------------------------------------------
Iteration 134( 10) number of electron 511.9999757 magnetization
--------------------------------------------
Iteration 134( 11) number of electron 511.9999757 magnetization
--------------------------------------------
Iteration 134( 12) number of electron 511.9999757 magnetization
--------------------------------------------
Iteration 134( 13) number of electron 511.9999757 magnetization
--------------------------------------------
Iteration 134( 14) number of electron 511.9999757 magnetization
--------------------------------------------
Iteration 134( 15) number of electron 511.9999757 magnetization
--------------------------------------------
Iteration 134( 16) number of electron 511.9999757 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 9.8059453 20.0025607 0.3181717 6.0704697 -12.3950088 2.2514333
in kB 12.1288420 24.7408985 0.3935423 7.5084825 -15.3312199 2.7847677
external PRESSURE = 12.4210943 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.28 kB
total pressure = 18.70 kB
Total+kin. 19.141 29.695 7.269 7.393 -16.296 2.778
energy-cutoff : 400.00
volume of cell : 1295.33
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57904 0.75869 1.06428 0.970049 0.717640 1.133069
2.21919 0.62478 5.86969 1.935297 0.545765 1.495206
3.71524 3.18979 2.71836 -0.715407 0.152651 1.229220
1.32568 3.07165 4.50195 1.655534 -0.794878 -0.822058
4.72981 0.76625 7.64468 0.253163 -1.035710 -1.801234
2.47523 0.91159 12.89443 -2.382154 0.602516 -0.905315
3.96667 3.09166 9.31673 -0.009567 -0.717578 -0.375131
1.61224 3.09804 10.94095 -1.401471 0.634224 -0.836793
4.21210 5.38303 0.73435 1.283966 -0.444122 1.861171
2.04738 5.70232 5.86096 3.278988 -0.157483 -0.892982
3.66446 7.80679 2.29616 -0.539890 1.374668 -0.872376
1.28175 7.82147 4.10451 0.255801 2.012959 -0.868160
4.54344 5.50082 7.57360 -2.105731 1.830181 2.870942
2.21088 5.54418 12.52327 -3.351288 0.004484 -0.187404
3.95756 8.07300 9.25259 -0.013554 -1.774967 -1.579174
1.47434 8.01735 10.92954 0.414618 -1.927181 0.849724
9.70661 0.50828 1.06030 -1.690270 0.497277 -0.389900
7.25592 0.67997 5.84154 -1.283349 -2.130937 1.117541
8.69548 3.03987 2.52778 0.749576 0.084604 3.540287
6.41949 3.11073 4.37948 0.619151 -0.765141 -4.010513
9.66685 0.83214 7.47372 2.526834 0.749218 0.836954
7.45448 1.12258 12.90327 1.050404 -1.623657 2.672637
9.08839 3.32095 9.02685 -0.021341 -0.162608 1.077094
6.69011 3.29697 10.90577 1.870745 -0.277931 -0.703042
9.40244 5.33428 0.83131 -1.539593 -0.179643 -1.722437
6.94213 5.61282 5.89001 2.234576 0.312463 -2.162264
8.59610 7.82809 2.48960 -0.170498 -0.798408 -2.099417
6.10724 7.80783 3.98069 -0.119931 0.940416 -2.660495
9.60285 5.78154 7.36035 -2.077157 0.921226 0.483082
7.04943 5.63253 12.63873 3.690068 -0.152252 -0.844820
8.92278 8.26624 9.13212 -1.721600 -0.566048 0.765946
6.34549 8.16653 11.01038 1.802619 -0.980645 0.554380
3.71425 4.71521 2.14672 0.557591 0.802728 -0.366672
2.08364 2.23760 5.73316 0.305774 0.697401 -0.557940
4.16010 2.30297 1.47559 0.666372 -1.972387 -1.675144
1.57058 4.67803 4.69633 -0.071177 0.872927 0.682500
2.18857 2.80608 3.10523 -0.943209 -0.189422 0.330621
1.32708 0.23798 0.79759 -0.426333 -1.041001 0.298329
3.71724 5.53033 12.96033 -0.311501 -1.593734 -1.706304
4.08041 4.64549 8.90089 0.495490 0.702254 -0.424258
2.05589 2.35211 12.25406 0.529589 -0.366114 1.606042
4.36308 2.30000 7.92499 0.595383 0.576615 0.654581
1.89506 4.69280 11.10408 0.425153 0.888979 2.108440
2.44902 2.60287 9.68231 1.098183 -0.215078 -1.409391
0.74180 9.89731 6.75089 -0.144238 -0.548086 0.734923
3.59882 5.24761 6.35374 -2.355644 -0.269794 -2.566863
3.99585 9.44122 2.07249 -1.020019 -1.416484 -0.188569
2.07370 7.27908 5.38559 0.725380 -1.561318 0.863454
4.05973 6.98547 0.88009 -0.263692 1.294379 1.688002
1.33071 9.49067 4.21421 -0.045369 -0.454676 0.421860
2.07013 7.70930 2.71366 1.812825 -1.336197 -1.687965
4.57816 7.37229 3.56207 0.702978 0.224486 0.574434
0.89596 4.72915 0.37556 1.678778 -0.742856 -1.383869
3.99663 0.86373 13.25851 2.503543 -0.190187 0.631603
4.08304 9.55084 8.67039 0.131480 0.631346 1.256648
1.81919 7.07477 12.26031 0.003489 1.833770 -1.903608
4.29550 7.08508 7.96569 0.616836 -0.051748 0.864562
1.58013 9.52124 11.41663 0.320966 1.024904 0.538166
2.41162 7.81718 9.60755 -0.798500 -0.233778 0.841870
4.84153 7.73729 10.57805 0.071250 0.405964 -0.203936
1.19303 5.57703 7.16471 -0.154139 -0.175760 0.815272
3.34526 9.91176 6.09908 -2.566471 0.135095 -1.196307
9.24668 4.54230 2.19746 -0.371783 -0.793008 1.206564
7.23241 2.22101 5.45589 -0.427850 0.300993 0.449068
9.39527 2.01185 1.53659 -0.149870 0.638909 -1.093238
6.73836 4.64679 4.59364 -0.242319 1.400140 0.834220
7.08310 2.87080 2.72389 -0.508153 0.138159 1.938307
6.19991 0.65101 0.83432 0.384511 0.088506 -2.129847
8.23556 4.68749 -0.18905 -0.952339 1.266964 -0.476254
9.51776 4.81513 8.61257 -0.745457 -0.249804 0.496395
7.43918 2.50103 12.16324 -0.251649 1.908378 -1.370153
9.47431 2.42400 7.74018 -0.348653 -0.375962 -0.434951
6.93107 4.87288 11.17474 -0.263067 0.112788 0.927566
7.53194 3.00877 9.44562 -0.547175 0.192888 0.949674
10.02125 3.10393 10.34344 -0.778543 -0.596487 0.445035
5.73362 9.98505 6.77344 1.071574 0.988696 -0.499311
8.59451 5.32396 6.13301 -0.998087 0.913590 0.805551
8.82708 9.40125 2.14877 0.277419 -0.624562 -0.988471
6.59113 7.11433 5.28692 0.763866 -2.253956 3.104753
9.19987 6.88114 1.21887 -0.524342 1.649721 0.510278
6.51178 9.37433 4.23068 -0.859975 0.562670 0.049558
7.03775 7.38689 2.67951 -0.493723 0.146337 0.149330
5.67017 4.80940 0.29398 -0.957659 -0.326419 1.616398
8.55297 10.26064 12.96325 -0.046972 0.756952 0.953217
9.19403 9.79012 8.62717 -0.582715 -0.717033 0.689156
6.91634 7.15218 12.16766 -0.433647 1.580138 -0.160847
9.10563 7.24044 7.89070 -0.206675 0.407635 -0.306768
6.38859 9.65375 11.61482 -0.801254 -0.224086 -0.541939
7.38376 8.06527 9.76185 0.660710 0.394953 -1.030939
-0.02765 7.59878 10.54380 -0.269642 0.128141 -0.251687
6.02601 5.22841 7.12611 1.797062 -0.554056 0.488250
8.22364 9.82715 6.11680 -1.218849 -0.207768 -1.036203
4.66549 2.74994 4.24460 -0.328750 -1.105141 0.704609
4.95379 2.82242 10.84615 -0.015642 -1.844488 0.049825
9.60297 2.73158 4.32926 -0.857463 -0.518225 -2.331503
9.58426 7.43954 3.88689 -1.128033 -1.256274 3.428494
4.60579 1.60554 4.19599 -0.043257 1.048786 0.084612
4.13542 3.03574 5.20114 0.396196 -0.119606 -0.898544
4.95975 1.76837 11.26669 -0.077719 0.464936 -1.093171
4.32702 3.23836 11.62389 0.082120 1.001482 0.507543
9.70414 1.62644 4.38303 0.118363 0.257435 -0.210024
9.22501 2.99431 5.30772 -0.571875 0.567404 -0.011308
9.51445 6.31439 3.76324 0.544870 0.751254 0.627775
9.20436 7.72402 5.00159 0.349843 -0.541250 -2.526552
-----------------------------------------------------------------------------------
total drift: 0.032753 -0.016935 0.018689
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -781.8894676089 eV
energy without entropy= -781.9019293223 energy(sigma->0) = -781.89362151
d Force = 0.1014529E+01[-0.129E+02, 0.149E+02] d Energy = 0.8390531E+00 0.175E+00
d Force =-0.2178306E+02[-0.437E+02, 0.103E+00] d Ewald =-0.1755145E+01-0.200E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 86670 0
maximum distance moved by ions : 0.81E-02
--------------------------------------- Ionic step 135 -------------------------------------------
RANDOM_SEED = 737774777 87312 0
--------------------------------------- Ionic step 136 -------------------------------------------
RANDOM_SEED = 737774777 87954 0
--------------------------------------- Ionic step 137 -------------------------------------------
RANDOM_SEED = 737774777 88596 0
--------------------------------------- Ionic step 138 -------------------------------------------
RANDOM_SEED = 737774777 89238 0
--------------------------------------- Ionic step 139 -------------------------------------------
RANDOM_SEED = 737774777 89880 0
--------------------------------------- Ionic step 140 -------------------------------------------
RANDOM_SEED = 737774777 90522 0
--------------------------------------- Ionic step 141 -------------------------------------------
RANDOM_SEED = 737774777 91164 0
--------------------------------------- Ionic step 142 -------------------------------------------
RANDOM_SEED = 737774777 91806 0
--------------------------------------- Ionic step 143 -------------------------------------------
RANDOM_SEED = 737774777 92448 0
--------------------------------------- Ionic step 144 -------------------------------------------
--------------------------------------------
Iteration 144( 1) number of electron 511.9999757 magnetization
--------------------------------------------
Iteration 144( 2) number of electron 511.9999757 magnetization
--------------------------------------------
Iteration 144( 3) number of electron 511.9999757 magnetization
--------------------------------------------
Iteration 144( 4) number of electron 512.0000247 magnetization
--------------------------------------------
Iteration 144( 5) number of electron 512.0000246 magnetization
--------------------------------------------
Iteration 144( 6) number of electron 512.0000244 magnetization
--------------------------------------------
Iteration 144( 7) number of electron 512.0000244 magnetization
--------------------------------------------
Iteration 144( 8) number of electron 512.0000245 magnetization
--------------------------------------------
Iteration 144( 9) number of electron 512.0000245 magnetization
--------------------------------------------
Iteration 144( 10) number of electron 512.0000246 magnetization
--------------------------------------------
Iteration 144( 11) number of electron 512.0000246 magnetization
--------------------------------------------
Iteration 144( 12) number of electron 512.0000245 magnetization
--------------------------------------------
Iteration 144( 13) number of electron 512.0000246 magnetization
--------------------------------------------
Iteration 144( 14) number of electron 512.0000246 magnetization
--------------------------------------------
Iteration 144( 15) number of electron 512.0000246 magnetization
--------------------------------------------
Iteration 144( 16) number of electron 512.0000246 magnetization
--------------------------------------------
Iteration 144( 17) number of electron 512.0000246 magnetization
--------------------------------------------
Iteration 144( 18) number of electron 512.0000246 magnetization
--------------------------------------------
Iteration 144( 19) number of electron 512.0000246 magnetization
--------------------------------------------
Iteration 144( 20) number of electron 512.0000246 magnetization
--------------------------------------------
Iteration 144( 21) number of electron 512.0000246 magnetization
--------------------------------------------
Iteration 144( 22) number of electron 512.0000247 magnetization
--------------------------------------------
Iteration 144( 23) number of electron 512.0000246 magnetization
--------------------------------------------
Iteration 144( 24) number of electron 512.0000246 magnetization
--------------------------------------------
Iteration 144( 25) number of electron 512.0000246 magnetization
--------------------------------------------
Iteration 144( 26) number of electron 512.0000246 magnetization
--------------------------------------------
Iteration 144( 27) number of electron 512.0000246 magnetization
--------------------------------------------
Iteration 144( 28) number of electron 512.0000246 magnetization
--------------------------------------------
Iteration 144( 29) number of electron 512.0000246 magnetization
--------------------------------------------
Iteration 144( 30) number of electron 512.0000246 magnetization
--------------------------------------------
Iteration 144( 31) number of electron 512.0000246 magnetization
--------------------------------------------
Iteration 144( 32) number of electron 512.0000246 magnetization
--------------------------------------------
Iteration 144( 33) number of electron 512.0000246 magnetization
--------------------------------------------
Iteration 144( 34) number of electron 512.0000246 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -0.1661866 -15.3272382 -9.6648558 4.8669375 2.9111253 -2.8699213
in kB -0.2060905 -19.0075413 -11.9855347 6.0355632 3.6101308 -3.5590330
external PRESSURE = -10.3997222 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.10 kB
total pressure = -4.30 kB
Total+kin. 4.631 -12.595 -4.942 5.649 4.048 -4.239
energy-cutoff : 400.00
volume of cell : 1291.96
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61314 0.76913 1.05494 -1.094790 -0.661914 1.311783
2.25338 0.64250 5.89970 -1.125834 -0.531374 1.154212
3.69528 3.23795 2.79602 -0.936991 -1.630742 -0.507859
1.33853 3.03718 4.42710 -1.638476 1.542015 4.018794
4.68783 0.73459 7.56459 2.428577 -0.437882 3.814190
2.43738 0.92844 12.83713 -0.636511 1.086779 -0.000459
4.09222 3.09221 9.32478 -2.090738 -1.431407 -0.919943
1.62235 3.09488 10.84822 -0.614105 -2.208234 0.184324
4.22851 5.32457 0.72110 0.336922 0.725155 -1.101639
2.17472 5.67331 5.82003 -2.510699 -0.623187 0.337156
3.64549 7.81555 2.24909 2.702790 -0.110022 1.050389
1.30981 7.92083 4.07931 0.480227 -2.627482 0.476984
4.49082 5.62184 7.60568 0.564013 -1.778202 -0.530416
2.13321 5.50706 12.48788 -0.008727 2.097425 0.349359
3.93388 8.06211 9.13554 0.377821 1.018069 3.429594
1.48889 7.96626 10.99012 -1.074359 3.099254 -0.586000
9.63873 0.46794 1.02802 -1.074745 2.319285 2.755484
7.22388 0.63977 5.85697 -0.943883 -0.034836 0.607983
8.63844 3.02625 2.68236 1.639518 -1.610999 -1.439094
6.43571 3.13562 4.37030 -1.224339 0.106176 1.515731
9.71906 0.78977 7.53795 0.629939 -0.631938 -1.029889
7.46100 1.03248 12.93509 1.513383 1.484798 -3.354140
9.09010 3.24123 9.02750 2.163883 0.573507 0.577491
6.77691 3.24627 10.79995 0.667513 -0.031908 2.795735
9.33099 5.29486 0.85016 0.533316 -0.177710 -1.433565
7.03219 5.57850 5.87000 -1.405677 1.651771 0.467172
8.64856 7.69882 2.46737 -2.746813 0.401135 -0.750870
6.06043 7.86833 3.94986 2.781081 -1.119529 0.481759
9.60860 5.74315 7.38615 0.882395 0.204265 2.183965
7.16532 5.59677 12.50578 -1.710582 2.018674 3.354857
8.88846 8.13159 9.16838 -0.040811 1.923270 0.880389
6.42645 8.12441 11.02803 -1.739756 0.585942 -1.405499
3.75079 4.72243 2.16654 0.186307 0.445980 -0.300023
2.04252 2.18871 5.67301 0.036391 1.664950 -0.396336
4.06515 2.22547 1.53675 0.520599 -0.317139 -0.220614
1.54835 4.65109 4.72179 0.193039 0.378023 0.216317
2.08388 2.89515 3.12447 3.634886 -0.911476 -4.662229
1.23886 0.29178 0.81031 1.899839 -1.421114 -1.128316
3.70938 5.36032 12.79775 0.833369 0.139821 1.655889
4.16289 4.62960 8.85076 -0.157686 1.173664 0.371947
1.97022 2.46389 12.34658 1.029558 -0.863340 -0.581144
4.43089 2.22717 7.98484 0.547853 1.985206 0.077494
1.81240 4.67404 11.14142 -0.213016 0.740148 -0.365991
2.52069 2.47025 9.57922 0.200228 2.023701 1.253994
0.80991 9.78300 6.81207 -0.971067 0.181647 0.687609
3.57161 5.19833 6.34242 1.743215 -0.324474 -0.100567
3.97378 9.38855 2.07769 -0.185939 0.739153 -0.826394
2.10751 7.22898 5.42682 -0.277670 0.953497 -1.371594
4.05640 7.00135 0.92238 0.192849 -1.803997 -0.653134
1.40883 9.53306 4.23492 0.065364 -0.332720 -0.159065
2.18390 7.49706 2.71116 -2.972251 0.052740 1.226063
4.59587 7.34526 3.59567 -1.258103 0.675376 -0.582715
0.93742 4.69604 0.37934 -2.051939 0.022434 0.901794
4.04859 0.73026 13.23567 -0.598024 0.745228 0.116445
4.14480 9.60096 8.74126 -0.655284 0.283898 -0.846131
1.91885 7.17671 12.25221 0.591687 -2.644710 1.711248
4.31485 7.18925 7.86698 -0.082214 -0.550764 -0.359414
1.54552 9.62053 11.30359 0.125859 -0.749058 1.077278
2.44946 7.81878 9.75580 0.869273 -0.847026 -2.322347
4.87697 7.79581 10.48139 1.025010 -0.334204 -0.186260
1.24314 5.39144 7.15440 -0.873639 0.579761 0.277630
3.25809 9.99410 6.16732 -1.377387 -1.495837 -2.866932
9.12398 4.55255 2.27085 -0.460442 -0.209896 0.155117
7.22491 2.22247 5.49553 -0.971364 0.707608 0.131860
9.33616 2.04143 1.49740 -1.439277 0.681689 0.653316
6.68732 4.74442 4.54260 0.180668 -1.139253 0.280633
7.00614 2.80552 2.94619 2.252723 -0.347080 -2.874839
6.20110 0.70426 0.74289 -0.873165 0.312777 0.961751
8.19734 4.62361 -0.17839 1.047034 1.016502 -0.438805
9.46876 4.78559 8.74767 -0.401060 1.452275 -1.667892
7.61077 2.50586 12.09462 -1.247563 -0.327175 -0.711925
9.54690 2.44148 7.68245 -0.364177 -1.527144 0.096596
6.79530 4.89521 11.12797 0.390508 -0.853905 -0.374045
7.55793 3.09756 9.40601 -1.064245 -0.807941 -0.595765
9.98780 2.93003 10.36770 0.344793 0.019472 -0.328810
5.73461 10.07769 6.86575 1.615858 -0.129114 -1.708520
8.64449 5.41535 6.14541 -1.292716 -0.775721 -0.072278
8.78242 9.32313 2.14407 0.890225 -0.833281 -0.507225
6.64373 7.10340 5.41179 -0.542394 1.221641 -1.551653
9.10292 6.91748 1.10202 0.524083 -1.274335 -0.522106
6.44722 9.47072 4.19979 -1.192447 -0.760530 0.390373
6.94364 7.44393 2.59013 1.513374 0.311451 1.147581
5.74143 4.81998 0.38498 0.334222 0.120233 -1.179039
8.54084 10.27054 12.99685 -1.078383 -0.674042 -0.760639
9.12969 9.75364 8.75279 -0.320597 -0.575528 -1.081781
6.91488 7.26516 12.29555 0.852697 -1.842551 -0.268332
9.11284 7.24744 7.85768 0.466987 -0.682024 -0.391223
6.33927 9.65037 11.58036 0.322657 0.290562 0.320709
7.34138 8.06167 9.65951 0.178453 -0.516427 0.577600
-0.03511 7.56386 10.60980 -0.754743 -0.221510 -0.784222
5.98518 5.23484 7.13059 2.222276 0.027149 -0.665802
8.23905 9.86309 6.01490 1.485886 0.405968 2.010557
4.65919 2.81059 4.32299 -1.380915 -0.935990 0.505949
5.02268 2.78146 10.82261 0.408382 -1.023732 2.177161
9.59094 2.67455 4.21626 -1.048367 1.544185 0.827701
9.57347 7.26117 3.95930 -0.273194 2.168055 0.432882
4.43383 1.69390 4.46974 0.469917 1.155717 -0.409155
4.14107 3.27651 5.19216 0.377488 -0.004454 -0.298365
5.03544 1.69609 11.18214 -0.303378 0.893777 -0.927482
4.61546 3.31571 11.75373 0.305792 -0.201927 -1.237794
9.80264 1.65110 4.39674 -0.324850 -1.529368 -0.136609
9.04283 3.01413 5.13633 0.728891 -0.092333 -0.705124
9.66942 6.19170 4.13272 0.234155 -0.038804 -0.133139
8.89878 7.71152 4.77349 1.091460 -0.388338 -0.643449
-----------------------------------------------------------------------------------
total drift: 0.009899 -0.003823 0.026243
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -781.7017506597 eV
energy without entropy= -781.7782264455 energy(sigma->0) = -781.72724259
d Force =-0.2103252E+00[-0.134E+02, 0.130E+02] d Energy =-0.1877169E+00-0.226E-01
d Force = 0.2340939E+03[ 0.214E+03, 0.254E+03] d Ewald = 0.2521707E+03-0.181E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 93090 0
maximum distance moved by ions : 0.89E-02
--------------------------------------- Ionic step 145 -------------------------------------------
RANDOM_SEED = 737774777 93732 0
--------------------------------------- Ionic step 146 -------------------------------------------
RANDOM_SEED = 737774777 94374 0
--------------------------------------- Ionic step 147 -------------------------------------------
RANDOM_SEED = 737774777 95016 0
--------------------------------------- Ionic step 148 -------------------------------------------
RANDOM_SEED = 737774777 95658 0
--------------------------------------- Ionic step 149 -------------------------------------------
RANDOM_SEED = 737774777 96300 0
--------------------------------------- Ionic step 150 -------------------------------------------
RANDOM_SEED = 737774777 96942 0
--------------------------------------- Ionic step 151 -------------------------------------------
RANDOM_SEED = 737774777 97584 0
--------------------------------------- Ionic step 152 -------------------------------------------
RANDOM_SEED = 737774777 98226 0
--------------------------------------- Ionic step 153 -------------------------------------------
RANDOM_SEED = 737774777 98868 0
--------------------------------------- Ionic step 154 -------------------------------------------
--------------------------------------------
Iteration 154( 1) number of electron 512.0000246 magnetization
--------------------------------------------
Iteration 154( 2) number of electron 512.0000246 magnetization
--------------------------------------------
Iteration 154( 3) number of electron 512.0000246 magnetization
--------------------------------------------
Iteration 154( 4) number of electron 511.9999726 magnetization
--------------------------------------------
Iteration 154( 5) number of electron 511.9999726 magnetization
--------------------------------------------
Iteration 154( 6) number of electron 511.9999725 magnetization
--------------------------------------------
Iteration 154( 7) number of electron 511.9999724 magnetization
--------------------------------------------
Iteration 154( 8) number of electron 511.9999724 magnetization
--------------------------------------------
Iteration 154( 9) number of electron 511.9999724 magnetization
--------------------------------------------
Iteration 154( 10) number of electron 511.9999724 magnetization
--------------------------------------------
Iteration 154( 11) number of electron 511.9999724 magnetization
--------------------------------------------
Iteration 154( 12) number of electron 511.9999724 magnetization
--------------------------------------------
Iteration 154( 13) number of electron 511.9999724 magnetization
--------------------------------------------
Iteration 154( 14) number of electron 511.9999724 magnetization
--------------------------------------------
Iteration 154( 15) number of electron 511.9999724 magnetization
--------------------------------------------
Iteration 154( 16) number of electron 511.9999724 magnetization
--------------------------------------------
Iteration 154( 17) number of electron 511.9999724 magnetization
--------------------------------------------
Iteration 154( 18) number of electron 511.9999724 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 11.4544844 -10.0313752 -12.2750970 4.9091608 -17.3945504 -3.0004212
in kB 14.2817651 -12.5073935 -15.3049273 6.1208762 -21.6880021 -3.7410074
external PRESSURE = -4.5101853 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.18 kB
total pressure = 1.67 kB
Total+kin. 20.572 -6.250 -9.320 6.437 -22.037 -5.161
energy-cutoff : 400.00
volume of cell : 1285.00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.58589 0.74954 1.04152 0.571113 -0.650278 -0.929883
2.18345 0.55319 5.92176 2.310632 1.717904 0.786464
3.57887 3.22213 2.77994 4.532736 -0.592346 -1.388150
1.38480 3.05213 4.49303 0.749051 0.413289 -1.925294
4.81407 0.65264 7.59757 -1.349181 2.629201 -3.007227
2.36068 0.94031 12.85029 2.063321 0.647612 -0.415370
4.10997 3.04872 9.29607 0.659542 1.713306 -1.166479
1.64901 2.99736 10.80744 0.475466 1.851032 0.449976
4.26280 5.30796 0.60348 1.426820 -2.113995 0.390184
2.17137 5.69775 5.81769 0.057429 -2.152753 1.302925
3.74585 7.71119 2.32296 -1.700264 1.603735 -2.247217
1.36336 7.87831 4.13643 -0.820347 1.024661 -1.945708
4.59183 5.57525 7.61780 -0.223250 -0.047445 -0.543267
2.07237 5.48163 12.50984 -0.402870 0.353523 0.050532
3.95842 8.07170 9.18392 0.970209 0.772094 -1.911192
1.52288 8.02609 10.91097 -1.282650 -2.610620 2.758087
9.51994 0.59121 1.09182 0.736090 -1.735708 -1.342717
7.31775 0.58016 5.81533 -1.640333 0.759660 0.291159
8.68947 2.99934 2.70130 -0.369498 2.205524 1.099116
6.37012 3.09076 4.42230 0.678139 -0.241926 -3.121792
9.76743 0.74916 7.53462 -2.153101 -1.390566 1.151047
7.48106 1.11393 12.77373 -1.110823 -0.924659 0.413749
9.15245 3.18836 9.04304 -1.676628 1.377969 -0.957140
6.83524 3.20397 10.75350 -2.497433 4.116138 -0.056497
9.32927 5.19716 0.82768 -1.257913 1.093385 1.056870
7.00560 5.65374 5.80564 0.369955 -0.216180 0.697427
8.63476 7.66317 2.33834 1.548905 -0.422090 0.063212
6.20295 7.83695 3.94477 0.355490 2.375860 -3.974547
9.60753 5.73770 7.49801 -1.483317 1.848358 -2.242825
7.15174 5.73253 12.54065 0.525378 -2.584970 -0.587933
8.86525 8.14559 9.19222 -0.786420 -0.427020 1.132588
6.39084 8.19483 11.00946 0.609678 -1.903283 0.829410
3.81090 4.68137 2.01886 -0.605604 -1.412777 2.064490
2.09081 2.26906 5.71926 0.312765 -2.492644 1.208969
4.13672 2.15349 1.60614 -0.334921 1.407536 0.166047
1.63909 4.68150 4.65569 0.103201 -0.204178 -0.155187
2.11478 2.72766 2.96863 -3.446400 0.004870 2.266806
1.19052 0.21921 0.79126 -1.183520 0.177861 0.740702
3.63775 5.27012 12.82117 1.087503 -0.222513 0.280780
4.16376 4.74427 8.96140 0.067615 -1.118454 -0.262816
2.13845 2.45504 12.22828 -0.042969 -1.489036 0.815911
4.57482 2.34368 7.88499 0.375665 -1.776687 -0.258076
1.74571 4.64676 11.14715 -0.549135 -0.970744 -0.791042
2.58883 2.53419 9.54512 -1.332331 0.538349 0.457089
0.70720 9.65361 6.85827 4.946779 -0.068010 -1.991694
3.65212 5.19269 6.28759 0.280622 0.523559 0.626583
3.96222 9.36809 2.00568 -0.507702 -2.863910 0.644936
2.16990 7.23411 5.39501 0.035723 0.352827 0.284381
4.06264 6.85268 0.90647 -0.149172 2.639381 1.135326
1.49821 9.57641 4.18495 -0.610889 -1.526053 0.708767
2.12743 7.45999 2.74628 1.682971 0.018503 -0.278107
4.71174 7.44873 3.56657 -0.980986 -0.928016 0.346636
0.81005 4.54485 0.40824 2.250697 -0.448195 -0.915625
3.99949 0.77174 13.08573 0.281787 0.762520 1.650891
4.09469 9.67881 8.74877 -0.637018 -2.030322 1.903800
1.93411 7.09306 12.30503 -0.553689 1.125609 -2.518181
4.40060 7.21295 7.82369 -0.515972 -0.465569 1.185992
1.55650 9.51289 11.44103 -0.374861 1.015187 -0.287785
2.41821 7.87433 9.58837 -0.011799 -0.675021 -0.103135
5.01549 7.83248 10.33199 -2.156690 -1.262513 0.767536
1.16937 5.34979 7.08537 0.716662 0.613404 0.105879
3.30672 9.74507 6.07472 -0.442814 1.622635 1.569943
9.05664 4.55368 2.31460 0.158755 0.346063 -0.955363
7.12259 2.18490 5.50923 0.647388 -0.676816 0.838886
9.12118 2.08156 1.48818 0.783985 -0.864981 -1.432768
6.73661 4.65595 4.53567 0.107712 1.837042 1.253010
7.11507 2.77131 2.88836 -1.611916 -0.127708 1.833068
6.24049 0.80329 0.73698 -0.685259 -0.303992 -1.397606
8.26658 4.69384 -0.26129 -0.826982 0.304041 -1.136720
9.35336 4.83639 8.75775 0.236153 -2.548424 1.311279
7.59146 2.51222 11.93971 1.523613 -1.296085 1.464214
9.51987 2.27571 7.72107 -0.209164 3.307386 1.076990
6.77174 4.96432 11.12471 0.689967 -2.446428 0.211763
7.48267 3.13951 9.27558 2.332720 -0.902813 -0.224254
10.06109 2.72050 10.30205 -0.440067 0.352418 -0.230500
5.84278 10.01143 6.85016 0.731114 -0.486648 -0.569488
8.59353 5.37728 6.20866 -0.580392 0.507014 0.354978
8.89517 9.24030 2.09464 -0.042539 1.127466 -0.438480
6.60529 7.23502 5.30278 1.699869 -3.461916 3.463731
9.19631 6.84007 1.00342 -0.281512 -0.017771 1.209517
6.31766 9.49050 4.16815 0.841283 -0.523853 1.033812
7.06533 7.43661 2.54902 -1.706399 -0.149509 1.462263
5.85744 4.81352 0.38125 -2.551579 0.525248 0.364127
8.48949 10.17337 12.92800 0.222987 1.208412 0.851864
9.03368 9.64607 8.66478 0.137673 1.082319 0.786653
6.95779 7.26186 12.21031 -0.259996 1.768455 -0.191649
9.15671 7.29942 7.84738 0.364195 -1.395315 -0.026893
6.24456 9.63733 11.53714 0.670140 3.920033 1.851935
7.32497 8.07129 9.76605 3.201417 -0.423259 -2.520829
-0.01810 7.50191 10.58595 0.343863 0.684998 -0.688769
6.14319 5.22880 7.17180 -0.089659 0.796391 -0.837650
8.33325 9.89715 6.12083 -2.215392 -0.656240 -1.992984
4.61382 2.79630 4.40984 -2.366734 -0.499638 1.176787
5.08511 2.65386 10.76932 0.208839 0.740776 1.360965
9.60851 2.74774 4.26641 -1.351871 1.878972 0.641899
9.53264 7.45640 3.96101 1.659317 -0.137758 -0.183990
4.62386 1.62017 4.49305 -0.526301 1.790284 -0.306110
4.11804 3.21622 5.47248 1.422423 -1.033742 -2.794715
4.97683 1.59156 10.94414 0.214992 -0.664655 -0.215022
4.75147 3.06123 11.78838 -0.077712 0.055882 -1.409450
9.44054 1.72466 4.29839 0.443332 -2.626255 0.544943
9.06892 3.12984 5.19260 0.586960 -0.086748 -1.149818
-0.11417 6.19637 4.38834 -0.192670 -0.978956 -0.467416
9.13871 7.74317 4.93027 -0.784865 0.768950 0.024771
-----------------------------------------------------------------------------------
total drift: 0.019129 0.029655 0.026304
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -780.5880433158 eV
energy without entropy= -780.6537354442 energy(sigma->0) = -780.60994069
d Force =-0.9205201E+00[-0.176E+02, 0.157E+02] d Energy =-0.1113707E+01 0.193E+00
d Force = 0.8007512E+02[ 0.341E+02, 0.126E+03] d Ewald = 0.1139095E+03-0.338E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 99510 0
maximum distance moved by ions : 0.10E-01
--------------------------------------- Ionic step 155 -------------------------------------------
RANDOM_SEED = 737774777 100152 0
--------------------------------------- Ionic step 156 -------------------------------------------
RANDOM_SEED = 737774777 100794 0
--------------------------------------- Ionic step 157 -------------------------------------------
RANDOM_SEED = 737774777 101436 0
--------------------------------------- Ionic step 158 -------------------------------------------
RANDOM_SEED = 737774777 102078 0
--------------------------------------- Ionic step 159 -------------------------------------------
RANDOM_SEED = 737774777 102720 0
--------------------------------------- Ionic step 160 -------------------------------------------
RANDOM_SEED = 737774777 103362 0
--------------------------------------- Ionic step 161 -------------------------------------------
RANDOM_SEED = 737774777 104004 0
--------------------------------------- Ionic step 162 -------------------------------------------
RANDOM_SEED = 737774777 104646 0
--------------------------------------- Ionic step 163 -------------------------------------------
RANDOM_SEED = 737774777 105288 0
--------------------------------------- Ionic step 164 -------------------------------------------
--------------------------------------------
Iteration 164( 1) number of electron 511.9999724 magnetization
--------------------------------------------
Iteration 164( 2) number of electron 511.9999724 magnetization
--------------------------------------------
Iteration 164( 3) number of electron 511.9999724 magnetization
--------------------------------------------
Iteration 164( 4) number of electron 512.0000080 magnetization
--------------------------------------------
Iteration 164( 5) number of electron 512.0000079 magnetization
--------------------------------------------
Iteration 164( 6) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 164( 7) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 164( 8) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 164( 9) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 164( 10) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 164( 11) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 164( 12) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 164( 13) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 164( 14) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 164( 15) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 164( 16) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 164( 17) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 164( 18) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 164( 19) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 164( 20) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 164( 21) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 164( 22) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 164( 23) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 164( 24) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 164( 25) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 164( 26) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 164( 27) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 164( 28) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 164( 29) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 164( 30) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 164( 31) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 164( 32) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 164( 33) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 164( 34) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 164( 35) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 164( 36) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 164( 37) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 164( 38) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 164( 39) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 164( 40) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 164( 41) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 164( 42) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 164( 43) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 164( 44) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 164( 45) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 164( 46) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 164( 47) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 164( 48) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 164( 49) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 164( 50) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 164( 51) number of electron 512.0000081 magnetization
--------------------------------------------
Iteration 164( 52) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 164( 53) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 164( 54) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 164( 55) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 164( 56) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 164( 57) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 164( 58) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 164( 59) number of electron 512.0000082 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 10.6933006 26.4942937 22.5661209 13.8259832 6.8995980 1.5036069
in kB 13.4121736 33.2307188 28.3037708 17.3413703 8.6538862 1.8859132
external PRESSURE = 24.9822211 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.13 kB
total pressure = 32.12 kB
Total+kin. 19.866 39.906 36.575 16.736 8.751 2.455
energy-cutoff : 400.00
volume of cell : 1277.39
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71238 0.73880 1.02090 -1.251054 -0.895407 0.809584
2.30778 0.53264 5.91902 0.074677 1.942819 3.399370
3.67742 3.10426 2.70603 -1.595372 0.451022 -0.314513
1.43246 3.07847 4.49541 -0.823688 -0.602046 0.097983
4.81541 0.75554 7.53526 1.086289 -1.939404 0.128265
2.36560 0.93947 12.93816 1.634155 -0.959607 -2.804665
4.12103 3.12393 9.13089 -0.469653 -1.204963 0.493617
1.59396 2.96894 10.76974 1.208117 -0.764970 -1.030520
4.33385 5.21122 0.64513 -1.707392 0.608138 2.154891
2.18348 5.63239 5.83793 1.148847 0.475947 -0.251642
3.69990 7.71360 2.28511 2.443174 1.456680 -0.166729
1.39393 7.85973 4.10076 0.462253 0.529216 1.431633
4.64151 5.61255 7.57892 -0.303933 0.257301 2.365232
2.11324 5.41218 12.47084 0.753969 -0.580703 0.928307
3.90300 8.06291 9.02686 -1.126779 0.143601 5.108651
1.44284 7.94687 10.97791 2.175492 1.205599 -2.003194
9.48528 0.56286 0.98904 0.286066 0.487856 2.127469
7.29121 0.59282 5.77743 1.717547 0.084532 2.478170
8.69685 2.98786 2.74511 -0.136652 1.076933 -0.831442
6.37934 3.14975 4.35260 -1.355815 -1.147095 1.412544
9.76273 0.63145 7.54859 1.011441 2.449056 1.219922
7.47628 1.09679 12.72055 1.700339 0.801009 -1.330875
9.11066 3.21928 8.98029 1.053297 -0.227578 -1.379164
6.78368 3.33960 10.69513 1.902750 -4.667358 0.083641
9.36657 5.18818 0.82034 0.219002 1.269280 -1.691720
6.96081 5.68903 5.83199 1.444404 -0.403504 1.236595
8.78503 7.70071 2.34799 -2.636361 -2.268831 0.362065
6.20377 7.95511 3.82691 1.007938 -4.012438 0.469882
9.50913 5.86479 7.38974 2.410049 -3.211609 2.766879
7.19764 5.68454 12.39662 -0.950735 -0.318710 2.104844
8.90935 8.09793 9.16898 0.277832 2.817576 0.156209
6.40800 8.21506 10.92738 -1.333928 -1.528829 -0.063480
3.77567 4.56940 2.08027 0.539000 1.474355 -0.962407
2.09043 2.17926 5.76524 0.011482 0.000534 -0.806716
4.26904 2.16082 1.56576 -0.096276 0.256680 -0.246690
1.90339 4.68892 4.50433 -0.612374 -0.064296 1.767535
2.05922 2.71992 3.02495 0.800556 -0.498727 -0.187548
1.15757 0.19010 0.90185 0.414811 0.724983 -0.288760
3.69406 5.17401 12.82861 0.006490 0.474295 -0.389319
4.14609 4.75870 8.93204 0.774819 0.218790 -1.082484
2.27015 2.29982 12.08934 -1.137223 0.401285 0.194207
4.73974 2.35862 7.76561 -0.688748 0.169174 0.215733
1.80304 4.51127 11.19165 -0.826560 0.793787 -0.923453
2.52986 2.65479 9.40221 0.472723 0.636512 0.607895
0.91258 9.64115 6.93790 -0.977360 0.510918 0.420686
3.72632 5.24218 6.35442 -2.337290 -0.236040 -1.734876
4.04728 9.30634 2.00036 0.190744 -0.551368 -0.127064
2.17400 7.21915 5.40264 0.053294 -1.092139 -0.091432
4.04427 6.85100 0.98555 0.480692 -1.625087 -1.399410
1.49767 9.44873 4.33951 -0.737982 0.284827 -1.808966
2.21374 7.65522 2.77383 -0.816168 -1.309541 -1.379192
4.72057 7.35895 3.53365 -0.026720 0.447986 0.333803
0.92164 4.44654 0.44979 -0.702877 0.630620 0.078516
3.98309 0.88726 13.20089 -0.220558 -0.758688 0.029911
3.95291 9.61241 8.74583 1.016423 2.831122 -2.236591
1.86904 6.97141 12.16894 0.396717 0.232578 0.177133
4.48339 7.21454 7.88387 0.603090 -2.221484 -2.486678
1.42737 9.49645 11.47101 0.661617 -0.330709 1.038947
2.31499 7.79612 9.46599 0.318810 -0.279828 2.024113
4.95758 7.76043 10.33226 -0.775998 0.280484 -0.306943
1.10949 5.43925 7.02341 0.265315 -0.132266 0.057476
3.35794 9.73749 6.13121 0.564916 1.247650 0.256176
9.06021 4.58484 2.25087 -0.734437 -2.190463 1.570341
7.12365 2.13021 5.45438 -0.959326 2.021403 0.073001
8.99506 2.08564 1.42130 0.877793 -1.310288 -0.451929
6.71844 4.69456 4.63694 -0.426705 -0.732900 -0.646909
7.10174 2.76606 3.02017 0.935478 -0.148366 -2.722626
6.24505 0.86290 0.61064 -0.684011 0.050942 1.997064
8.63808 5.28828 12.97092 1.140262 0.430792 0.483437
9.38308 4.76876 8.70409 0.363308 2.929893 -1.576935
7.65007 2.51084 11.96300 -0.707016 0.609046 -1.726090
9.60784 2.33098 7.73851 0.037519 -2.177070 -1.520014
6.82172 4.81688 11.09975 0.203511 3.584953 0.397495
7.58483 3.02005 9.30312 -1.622678 -0.132804 0.460416
10.01052 2.71789 10.19573 1.445591 0.275027 2.210524
5.91181 9.88125 6.79856 -2.648089 0.263139 1.395824
8.52257 5.45329 6.28813 -2.043518 -0.795596 -2.537434
8.94712 9.19492 2.02819 -0.289956 3.963294 -0.710803
6.73491 7.14549 5.31624 -1.110398 2.844567 -2.214689
9.26621 6.84670 1.08233 0.634570 -2.000340 -1.222493
6.51043 9.46921 4.17729 -0.541376 -0.063504 -1.302932
7.11661 7.42308 2.54903 0.540398 0.492397 0.847565
5.83235 4.75688 0.33234 0.817638 0.420499 -0.987651
8.50957 10.12609 12.87973 -1.222038 0.352285 -0.873697
8.89170 9.75017 8.85362 1.398183 -0.919040 -2.059570
6.96719 7.23608 12.11270 -0.100051 0.440188 -0.183187
9.20669 7.36132 7.77157 -0.169146 1.137755 0.814046
6.16093 9.59989 11.71125 0.345315 -0.206813 -1.476412
7.44227 7.99522 9.71347 -1.630144 -0.539063 0.234238
-0.00866 7.50628 10.53970 -1.337767 -0.745246 -0.346291
6.16041 5.30376 7.18735 0.216820 -0.137863 0.216206
8.35938 9.77986 6.08479 -1.551820 0.252882 -1.124402
4.57237 2.87220 4.21978 0.227375 -0.800889 2.198950
5.17638 2.61771 10.57145 -1.252638 1.873038 0.181564
9.47339 2.76900 4.37304 1.344711 4.063871 -0.134142
9.66974 7.47646 3.86344 0.137042 -0.748097 -0.287372
4.36817 1.75769 4.18823 0.499926 0.478127 0.704209
4.11323 3.30458 5.17345 0.406825 -0.604569 -1.204109
5.43599 1.56719 10.80119 -1.278613 0.224548 0.171674
4.69608 3.34866 11.32735 0.151210 -1.787364 0.072899
9.57953 1.82601 4.76494 -0.035013 -2.572213 0.749704
8.81342 3.36887 5.12372 1.632017 -0.737275 -1.129761
0.01026 6.22780 4.13902 -0.202785 -1.805572 0.149105
9.09656 7.73616 4.70844 -0.733497 0.583059 1.257235
-----------------------------------------------------------------------------------
total drift: 0.016111 -0.023708 -0.042543
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -780.1329244067 eV
energy without entropy= -780.1718948224 energy(sigma->0) = -780.14591455
d Force =-0.4524168E+00[-0.177E+02, 0.168E+02] d Energy =-0.4551189E+00 0.270E-02
d Force =-0.1294385E+03[-0.176E+03,-0.825E+02] d Ewald =-0.9358694E+02-0.359E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 105930 0
maximum distance moved by ions : 0.97E-02
--------------------------------------- Ionic step 165 -------------------------------------------
RANDOM_SEED = 737774777 106572 0
--------------------------------------- Ionic step 166 -------------------------------------------
RANDOM_SEED = 737774777 107214 0
--------------------------------------- Ionic step 167 -------------------------------------------
RANDOM_SEED = 737774777 107856 0
--------------------------------------- Ionic step 168 -------------------------------------------
RANDOM_SEED = 737774777 108498 0
--------------------------------------- Ionic step 169 -------------------------------------------
RANDOM_SEED = 737774777 109140 0
--------------------------------------- Ionic step 170 -------------------------------------------
RANDOM_SEED = 737774777 109782 0
--------------------------------------- Ionic step 171 -------------------------------------------
RANDOM_SEED = 737774777 110424 0
--------------------------------------- Ionic step 172 -------------------------------------------
RANDOM_SEED = 737774777 111066 0
--------------------------------------- Ionic step 173 -------------------------------------------
RANDOM_SEED = 737774777 111708 0
--------------------------------------- Ionic step 174 -------------------------------------------
--------------------------------------------
Iteration 174( 1) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 174( 2) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 174( 3) number of electron 512.0000082 magnetization
--------------------------------------------
Iteration 174( 4) number of electron 511.9999936 magnetization
--------------------------------------------
Iteration 174( 5) number of electron 511.9999935 magnetization
--------------------------------------------
Iteration 174( 6) number of electron 511.9999934 magnetization
--------------------------------------------
Iteration 174( 7) number of electron 511.9999935 magnetization
--------------------------------------------
Iteration 174( 8) number of electron 511.9999935 magnetization
--------------------------------------------
Iteration 174( 9) number of electron 511.9999935 magnetization
--------------------------------------------
Iteration 174( 10) number of electron 511.9999935 magnetization
--------------------------------------------
Iteration 174( 11) number of electron 511.9999935 magnetization
--------------------------------------------
Iteration 174( 12) number of electron 511.9999935 magnetization
--------------------------------------------
Iteration 174( 13) number of electron 511.9999935 magnetization
--------------------------------------------
Iteration 174( 14) number of electron 511.9999935 magnetization
--------------------------------------------
Iteration 174( 15) number of electron 511.9999935 magnetization
--------------------------------------------
Iteration 174( 16) number of electron 511.9999935 magnetization
--------------------------------------------
Iteration 174( 17) number of electron 511.9999935 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 10.1110485 14.9395653 3.0237031 3.4145719 -23.0031920 -3.4594414
in kB 12.7247547 18.8014432 3.8053304 4.2972388 -28.9495175 -4.3537071
external PRESSURE = 11.7771761 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.41 kB
total pressure = 18.18 kB
Total+kin. 17.864 25.542 11.149 3.985 -29.130 -4.321
energy-cutoff : 400.00
volume of cell : 1273.08
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74939 0.72251 0.95634 -0.645061 0.926036 1.908036
2.37270 0.66553 6.09470 -2.636644 -0.692808 -1.473982
3.70867 2.98050 2.71020 -0.678938 0.549568 -0.270773
1.46785 3.01434 4.49058 0.993620 2.091651 -2.350168
4.90363 0.75991 7.51908 -2.244516 1.842962 0.238404
2.44500 0.92895 12.83857 -1.236180 0.810752 0.360411
4.03078 3.07768 8.98756 3.761640 1.383515 0.373015
1.58706 3.00722 10.64811 2.232518 0.609900 2.117924
4.27229 5.13803 0.73509 0.035055 -1.024089 -0.338907
2.18850 5.65777 5.77480 1.505102 -2.240566 0.084705
3.69373 7.76008 2.15174 1.360807 -1.199482 0.518594
1.49254 7.90874 4.15091 -1.027098 -2.105399 -1.008095
4.59329 5.67825 7.61324 0.526812 -0.170821 -2.419792
2.17598 5.38093 12.44352 -1.215175 -0.272494 0.961546
3.86306 8.15367 9.11303 -1.724044 -0.647599 -0.417178
1.51528 7.96721 10.99580 -1.576977 -2.715034 -0.995995
9.52330 0.55329 0.91631 0.439665 -0.935942 1.048757
7.30798 0.62727 5.77638 1.339290 -2.019690 -0.496261
8.72653 2.95392 2.68456 -0.263801 0.422063 -0.598168
6.36549 3.15357 4.33851 1.096409 -0.031946 -1.082944
9.81749 0.68004 7.52736 -1.455534 1.252708 -0.758185
7.44680 1.15555 12.58165 1.149927 -2.276032 3.254708
9.16809 3.25399 8.96921 -1.083260 -1.883526 -1.878932
6.83905 3.25756 10.73907 -3.245470 0.390146 -4.393336
9.38649 5.15355 0.78867 1.792834 0.478777 -0.032540
6.97464 5.73572 5.89268 -0.017121 0.354579 -1.715669
8.85544 7.67706 2.35593 -0.323096 -0.843014 -0.281543
6.30641 7.81606 3.79833 -3.592079 0.253678 1.360258
9.61565 5.81362 7.33639 -2.212007 1.652104 0.966204
7.15144 5.65754 12.40416 2.034319 -0.458987 -0.208580
8.95948 8.16834 9.13503 -0.349569 -0.515316 -0.421633
6.41154 8.10143 10.88264 -1.872300 1.563783 0.857999
3.77593 4.55193 2.16489 0.571512 -0.497044 0.404456
2.12238 2.22393 5.71345 0.836173 -0.630461 1.708943
4.34460 2.22295 1.40875 -0.911342 0.096760 0.681435
1.89339 4.66320 4.50352 -0.842805 -0.689635 1.294165
2.10552 2.64289 3.02087 0.958445 -0.503969 -0.259765
1.21287 0.38179 0.92773 0.793965 -0.081246 -1.940765
3.70039 5.08559 12.80584 0.886141 -0.003964 0.051075
4.23458 4.68262 8.77094 -0.682504 0.045137 1.239388
2.25097 2.30469 11.99360 -0.248135 -0.211581 -0.515473
4.64511 2.39470 7.63816 0.089615 -1.216118 -0.269001
1.71233 4.56143 11.12954 -0.373939 0.120077 -0.791895
2.51234 2.83167 9.29726 -2.935500 -0.917942 0.596802
0.94501 9.75601 7.09682 1.516374 0.186011 -0.910334
3.70110 5.22722 6.26715 0.288532 0.521160 1.087820
4.11902 9.32405 1.95886 -0.353309 -0.870222 0.118873
2.27941 7.16731 5.36120 0.429077 1.569969 -0.149443
4.07273 6.72411 0.84210 -0.736926 2.586441 1.267045
1.50663 9.46437 4.43065 0.019639 2.002772 1.391359
2.13487 7.62034 2.67679 1.456696 -0.057127 -0.861962
4.73746 7.35168 3.37871 0.869928 0.372819 0.326691
0.99416 4.43371 0.49991 -1.043132 0.719229 -0.396688
3.97648 0.74844 13.24271 -0.025027 -0.655369 -1.583266
3.85723 9.70016 8.61816 0.267844 -0.445454 1.401397
1.96738 6.96148 12.15782 0.166010 0.126202 0.245471
4.44729 7.26039 7.90244 -0.843434 -0.294664 -0.655976
1.43285 9.41714 11.56164 0.466819 1.402190 0.461521
2.34039 7.68023 9.62720 1.902394 1.066775 -0.839229
4.88572 7.82327 10.25084 2.551999 -0.060480 2.908098
1.15302 5.46746 7.01691 2.123587 -0.255371 -0.918792
3.37050 9.85783 6.20126 1.024123 -0.417488 -0.956113
9.06344 4.52337 2.24017 -0.211413 -1.104511 -0.191368
7.11742 2.16416 5.44077 -0.229925 1.261533 0.152408
8.91616 1.94986 1.32244 0.031722 2.991333 1.859501
6.72746 4.74305 4.59564 -0.723831 -0.469014 0.901295
7.10312 2.83560 2.88048 -0.161931 0.032543 0.875156
6.28761 0.90849 0.67249 1.558156 -0.571688 -1.559023
8.76443 5.35400 12.85301 -2.635645 -0.157084 -1.028627
9.46069 4.79214 8.57925 0.144503 0.049469 0.842035
7.60015 2.54783 11.89260 1.494758 0.394231 0.477999
9.54584 2.30569 7.58022 -0.188639 1.050487 2.017513
6.85341 4.85693 10.98433 0.275996 0.843659 1.023756
7.55044 3.02582 9.22230 0.981622 0.071256 1.237330
10.01276 2.71639 10.30947 -0.957965 0.605865 -1.507067
5.83218 9.90255 6.80194 2.887892 -0.623630 -0.731738
8.53509 5.42465 6.21565 0.144652 0.012737 -0.377539
8.86803 9.25556 2.00776 0.472007 -0.212147 -0.053086
6.63960 7.25248 5.27955 0.492684 -2.252037 1.482575
9.26979 6.76190 1.04920 0.132256 0.612814 0.272822
6.57465 9.37508 4.14320 -0.501226 1.954676 0.992021
7.22967 7.45686 2.62240 1.925968 -1.584068 -2.226129
5.77954 4.72051 0.22932 -0.451859 -0.321689 1.293272
8.51668 10.18146 12.72499 -0.974024 0.193893 -0.877711
9.08892 9.75698 8.81319 -0.278404 0.001074 -0.681273
6.93265 7.24081 12.15553 -0.280998 0.319738 -0.736555
9.24144 7.43093 7.67127 0.165733 -1.203553 1.342724
6.09010 9.62902 11.64860 0.984805 -1.876792 -2.326064
7.43946 7.89399 9.66005 -0.236822 0.391049 -0.260514
-0.00899 7.51030 10.50328 0.723978 0.081491 0.613077
6.19412 5.42200 7.26569 -0.766838 0.230053 -0.124911
8.43366 9.80683 5.96825 -1.183588 0.523773 0.963755
4.60923 2.68771 4.30943 0.385819 0.684629 0.368277
5.06677 2.60028 10.44780 -0.982520 1.106441 0.453350
9.67779 2.86020 4.32918 -1.864877 0.384380 0.751803
-0.17314 7.08785 4.11474 -0.551831 3.126221 -1.213025
4.63166 1.65244 4.68823 -0.324037 0.024257 -0.532913
4.21704 3.30256 5.15521 -0.143730 -0.217529 -0.529625
4.83359 1.52835 10.38905 0.674018 -0.123819 0.761093
4.30382 3.04805 11.16648 1.222836 -0.521964 0.162036
9.67387 1.83716 4.69538 -0.158470 -0.482148 0.066255
9.30856 3.47768 5.27189 -0.015210 -0.975098 -2.072268
9.60849 6.27549 4.17127 -0.050711 -0.592404 0.562671
9.16589 8.10174 4.49841 0.106136 -1.189177 0.535753
-----------------------------------------------------------------------------------
total drift: 0.022994 0.026133 0.022766
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -781.0249269650 eV
energy without entropy= -781.0716094270 energy(sigma->0) = -781.04048779
d Force = 0.7129227E+00[-0.138E+02, 0.152E+02] d Energy = 0.8920026E+00-0.179E+00
d Force = 0.1004043E+03[ 0.664E+02, 0.134E+03] d Ewald = 0.1214612E+03-0.211E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 112350 0
maximum distance moved by ions : 0.88E-02
--------------------------------------- Ionic step 175 -------------------------------------------
RANDOM_SEED = 737774777 112992 0
--------------------------------------- Ionic step 176 -------------------------------------------
RANDOM_SEED = 737774777 113634 0
--------------------------------------- Ionic step 177 -------------------------------------------
RANDOM_SEED = 737774777 114276 0
--------------------------------------- Ionic step 178 -------------------------------------------
RANDOM_SEED = 737774777 114918 0
--------------------------------------- Ionic step 179 -------------------------------------------
RANDOM_SEED = 737774777 115560 0
--------------------------------------- Ionic step 180 -------------------------------------------
RANDOM_SEED = 737774777 116202 0
--------------------------------------- Ionic step 181 -------------------------------------------
RANDOM_SEED = 737774777 116844 0
--------------------------------------- Ionic step 182 -------------------------------------------
RANDOM_SEED = 737774777 117486 0
--------------------------------------- Ionic step 183 -------------------------------------------
RANDOM_SEED = 737774777 118128 0
--------------------------------------- Ionic step 184 -------------------------------------------
--------------------------------------------
Iteration 184( 1) number of electron 511.9999935 magnetization
--------------------------------------------
Iteration 184( 2) number of electron 511.9999935 magnetization
--------------------------------------------
Iteration 184( 3) number of electron 511.9999935 magnetization
--------------------------------------------
Iteration 184( 4) number of electron 512.0000268 magnetization
--------------------------------------------
Iteration 184( 5) number of electron 512.0000267 magnetization
--------------------------------------------
Iteration 184( 6) number of electron 512.0000267 magnetization
--------------------------------------------
Iteration 184( 7) number of electron 512.0000268 magnetization
--------------------------------------------
Iteration 184( 8) number of electron 512.0000267 magnetization
--------------------------------------------
Iteration 184( 9) number of electron 512.0000267 magnetization
--------------------------------------------
Iteration 184( 10) number of electron 512.0000267 magnetization
--------------------------------------------
Iteration 184( 11) number of electron 512.0000267 magnetization
--------------------------------------------
Iteration 184( 12) number of electron 512.0000267 magnetization
--------------------------------------------
Iteration 184( 13) number of electron 512.0000267 magnetization
--------------------------------------------
Iteration 184( 14) number of electron 512.0000267 magnetization
--------------------------------------------
Iteration 184( 15) number of electron 512.0000267 magnetization
--------------------------------------------
Iteration 184( 16) number of electron 512.0000267 magnetization
--------------------------------------------
Iteration 184( 17) number of electron 512.0000267 magnetization
--------------------------------------------
Iteration 184( 18) number of electron 512.0000267 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 16.8020472 11.3071554 8.9193748 7.8387640 -10.5541476 4.6307634
in kB 21.1936187 14.2625204 11.2506427 9.8875913 -13.3126981 5.8411117
external PRESSURE = 15.5689273 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.68 kB
total pressure = 22.25 kB
Total+kin. 28.570 20.481 17.695 9.786 -14.205 5.905
energy-cutoff : 400.00
volume of cell : 1270.19
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64481 0.76253 0.95218 1.590407 -2.138963 -0.204996
2.35817 0.70169 6.13160 0.489975 -0.953954 -1.966113
3.74051 3.01837 2.78984 2.381810 -0.487138 -2.065288
1.56472 3.01537 4.50886 -1.562531 -0.563125 -1.232136
4.97238 0.85066 7.48638 0.694281 -3.210635 -0.424655
2.44821 0.91031 12.78273 -0.100146 -0.402653 -0.321326
4.12569 3.12100 8.89457 -1.559352 0.914749 3.148315
1.64913 3.05942 10.65337 1.400001 -0.986164 -0.386548
4.23538 5.08269 0.71252 1.154929 -0.270622 -0.222985
2.28433 5.65816 5.75431 -0.882475 1.802790 0.027195
3.77845 7.64574 2.07018 -1.189440 1.639490 2.845849
1.47261 7.90057 4.05808 -0.546522 1.504664 0.155805
4.59968 5.72389 7.47961 0.105591 -0.691211 1.711296
2.17872 5.38708 12.44909 1.005981 0.671969 -1.527521
3.81530 8.13871 9.14942 3.526778 -0.173387 -2.370395
1.48491 7.88390 11.00686 0.412591 -0.956785 1.283872
9.52515 0.56314 0.94759 0.165462 1.966296 -0.688018
7.39695 0.63295 5.70206 -1.410660 0.538119 2.066333
8.69670 3.00273 2.61376 1.565711 0.193725 -0.799942
6.43081 3.11536 4.31210 -0.810346 1.476530 1.514705
9.78913 0.72251 7.43109 1.278687 1.629160 2.657805
7.46212 1.12814 12.56907 0.023516 0.891502 -2.549286
9.18908 3.15850 8.93347 -1.207260 2.004776 -1.447447
6.74584 3.23046 10.55297 0.547008 2.607950 2.088747
9.34222 5.17747 0.74597 1.927766 0.755775 -0.120078
7.03909 5.70262 5.87801 -1.432834 0.104549 -0.992105
8.81501 7.64947 2.36811 -0.641086 -0.301896 -1.073267
6.19743 7.77795 3.79352 4.822280 0.546548 1.413358
9.60893 5.80687 7.41591 0.743905 -0.429974 -1.836954
7.20778 5.64531 12.37184 -1.568368 -0.987438 0.766176
8.93500 8.19489 9.14169 0.488571 0.591265 -0.071568
6.39957 8.15076 10.83206 -0.140580 -1.629845 -0.362200
3.83357 4.52345 2.23833 0.443876 1.730816 -1.470674
2.22023 2.31251 5.86036 -0.636023 0.217605 -0.723945
4.20741 2.23113 1.33019 -0.545605 0.753706 1.618144
1.74272 4.65336 4.60072 0.374002 -0.526432 -0.240603
2.26557 2.57647 3.01897 -3.241175 -0.444937 2.059587
1.18437 0.58449 0.78027 -1.135962 -1.056342 1.178945
3.79607 5.05078 12.63323 -1.036129 0.051812 1.475780
4.23007 4.77928 8.80143 0.100856 -0.806470 -0.579926
2.20763 2.24014 11.96442 0.093511 2.061261 -1.835562
4.54813 2.38988 7.53299 1.115970 1.303471 0.300271
1.68074 4.60922 11.07189 0.477924 1.266399 0.875278
2.50494 2.73557 9.22208 0.263398 0.628001 1.164158
0.95866 9.82407 7.11170 0.273864 0.008027 -0.208183
3.77736 5.20720 6.19812 -0.738604 -0.194368 -0.680100
4.09245 9.23228 1.88710 -0.032491 0.468502 -0.069613
2.28280 7.28693 5.29616 1.073466 -2.660891 1.252942
4.02712 6.72708 0.82376 0.172373 -1.340419 -0.944259
1.34908 9.52476 4.49754 0.673280 -0.110841 0.212022
2.20237 7.51394 2.66026 1.523618 0.299741 -0.984041
4.81264 7.36436 3.33838 -4.076226 -1.266557 -1.197242
0.97143 4.57849 0.47409 -1.048137 -0.606322 0.630314
3.52487 10.16324 12.86804 1.268993 1.356874 0.351201
3.98159 9.67878 8.59886 0.160569 0.083462 0.641753
2.20097 7.02713 12.22472 -1.540063 -0.825365 -1.059910
4.32938 7.26233 7.75788 -1.509250 1.566551 1.982087
1.53411 9.33648 11.58173 -0.589697 0.945590 -0.244899
2.43621 7.71194 9.73120 -1.521432 -0.312366 -1.033477
4.87512 7.82360 10.33493 0.559454 -0.440576 0.003112
1.20443 5.54136 6.96126 -0.662538 0.273487 0.696983
3.93111 0.35994 6.36640 -1.262935 -0.741541 -1.287152
9.02902 4.56498 2.18803 -0.438815 -1.041162 0.101130
7.08303 2.27177 5.58735 0.842334 -1.017836 -0.961105
8.90867 2.04308 1.31331 0.642498 -0.029906 0.321927
6.67867 4.76146 4.60119 -0.545744 -2.001200 -0.019386
7.11337 2.89955 2.89373 -0.254566 -0.701122 -0.511144
6.31214 0.84274 0.62093 -2.689463 -0.399963 0.756025
8.75653 5.37875 12.75110 -0.114046 -0.146822 0.568960
9.57084 4.73117 8.57263 -0.361089 -0.714623 0.900768
7.59122 2.56201 11.74237 0.045573 -1.965124 1.569586
9.43366 2.31048 7.59203 0.657060 -0.320866 -0.361192
7.04323 4.85335 10.98946 -1.518898 -1.309256 -1.146771
7.60018 3.03050 9.24262 0.468429 -0.451797 -1.930874
10.05334 2.89993 10.22281 0.424768 -1.239088 0.981143
5.99389 9.88923 6.78251 -1.355612 0.827887 0.749736
8.54495 5.33301 6.23344 1.512169 0.558298 0.415621
8.82944 9.23900 1.98280 0.683750 -0.072825 -0.080205
6.51924 7.14793 5.32449 0.708690 0.466703 -1.241921
9.32693 6.75914 1.06460 -0.162066 1.479213 0.388527
6.48203 9.37368 4.19059 -0.061682 0.192996 -0.894507
7.19966 7.40338 2.48489 -0.993925 -0.226201 1.881506
5.78418 4.73906 0.33391 1.219392 -0.041585 -0.445618
8.98807 0.73525 12.86497 1.122251 -1.181229 0.686394
9.11988 9.74527 8.69268 -0.273307 -0.423316 0.287700
6.87781 7.17586 12.08827 -0.386327 2.506218 -1.165858
9.12638 7.29426 7.81991 0.901754 -0.389339 -0.305184
6.18286 9.67298 11.29329 1.666462 1.359536 1.433112
7.44970 7.92233 9.56389 -2.689988 0.141310 1.709664
-0.04706 7.64038 10.55659 0.339085 -0.846700 0.228571
6.14892 5.49753 7.21107 1.159141 -0.711902 0.093073
8.37077 9.77478 6.10294 -1.147688 -0.905428 -2.957396
4.65046 2.64369 4.32289 1.159500 2.779032 -0.230808
5.07695 2.54134 10.49861 -2.177039 3.240889 0.391399
9.66849 2.79912 4.17559 -0.401634 0.126311 -0.136927
-0.17652 7.14843 4.04591 -0.804749 0.844796 0.392974
4.52104 1.62533 4.51359 -0.111361 -1.867748 0.456683
4.33359 3.25074 5.21835 -0.209366 -0.534690 -0.818080
5.12988 1.55076 10.84786 0.037342 -1.838829 -0.454022
4.44284 2.98037 11.40869 1.200257 -0.124462 -1.778132
9.42649 1.74311 4.48134 0.427670 0.936436 0.308667
9.05049 3.59884 4.71242 0.891665 -1.107574 0.294005
-0.01970 6.07917 4.05452 -0.082935 -0.623947 0.407015
9.21963 7.76715 4.79239 0.391478 -0.575226 -0.781486
-----------------------------------------------------------------------------------
total drift: -0.006496 -0.012196 0.003188
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -780.7701556216 eV
energy without entropy= -780.8681492145 energy(sigma->0) = -780.80282015
d Force =-0.1315050E+00[-0.144E+02, 0.141E+02] d Energy =-0.2547713E+00 0.123E+00
d Force = 0.3998603E+01[-0.139E+02, 0.219E+02] d Ewald = 0.1709979E+02-0.131E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 118770 0
maximum distance moved by ions : 0.98E-02
--------------------------------------- Ionic step 185 -------------------------------------------
RANDOM_SEED = 737774777 119412 0
--------------------------------------- Ionic step 186 -------------------------------------------
RANDOM_SEED = 737774777 120054 0
--------------------------------------- Ionic step 187 -------------------------------------------
RANDOM_SEED = 737774777 120696 0
--------------------------------------- Ionic step 188 -------------------------------------------
RANDOM_SEED = 737774777 121338 0
--------------------------------------- Ionic step 189 -------------------------------------------
RANDOM_SEED = 737774777 121980 0
--------------------------------------- Ionic step 190 -------------------------------------------
RANDOM_SEED = 737774777 122622 0
--------------------------------------- Ionic step 191 -------------------------------------------
RANDOM_SEED = 737774777 123264 0
--------------------------------------- Ionic step 192 -------------------------------------------
RANDOM_SEED = 737774777 123906 0
--------------------------------------- Ionic step 193 -------------------------------------------
--------------------------------------------
Iteration 193( 1) number of electron 512.0000267 magnetization
--------------------------------------------
Iteration 193( 2) number of electron 512.0000267 magnetization
--------------------------------------------
Iteration 193( 3) number of electron 512.0000267 magnetization
--------------------------------------------
Iteration 193( 4) number of electron 511.9999967 magnetization
--------------------------------------------
Iteration 193( 5) number of electron 511.9999964 magnetization
--------------------------------------------
Iteration 193( 6) number of electron 511.9999961 magnetization
--------------------------------------------
Iteration 193( 7) number of electron 511.9999961 magnetization
--------------------------------------------
Iteration 193( 8) number of electron 511.9999962 magnetization
--------------------------------------------
Iteration 193( 9) number of electron 511.9999961 magnetization
--------------------------------------------
Iteration 193( 10) number of electron 511.9999963 magnetization
--------------------------------------------
Iteration 193( 11) number of electron 511.9999962 magnetization
--------------------------------------------
Iteration 193( 12) number of electron 511.9999962 magnetization
--------------------------------------------
Iteration 193( 13) number of electron 511.9999962 magnetization
--------------------------------------------
Iteration 193( 14) number of electron 511.9999962 magnetization
--------------------------------------------
Iteration 193( 15) number of electron 511.9999962 magnetization
--------------------------------------------
Iteration 193( 16) number of electron 511.9999962 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 16.6161838 19.7457216 23.8312907 14.3063203 -7.5833573 -20.0861676
in kB 20.9986518 24.9535957 30.1167213 18.0795688 -9.5834447 -25.3838333
external PRESSURE = 25.3563229 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.51 kB
total pressure = 31.87 kB
Total+kin. 27.879 31.808 35.924 19.447 -9.404 -24.853
energy-cutoff : 400.00
volume of cell : 1267.80
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64838 0.66207 0.95439 -1.341723 2.098234 1.772319
2.34799 0.72326 6.06648 0.748327 0.201376 -0.800000
3.72845 3.07027 2.69492 -0.965157 0.055075 1.714176
1.50727 2.96171 4.50820 -1.292197 2.743450 -0.851666
5.03062 0.80848 7.44147 -2.839375 -0.538977 -0.075101
2.42615 0.88899 12.79949 0.816699 2.198706 -0.333290
4.12327 3.10670 8.98041 -0.128322 1.063000 1.654937
1.71241 3.07532 10.60564 -1.442354 0.680923 3.060524
4.33620 5.03287 0.72330 -2.095288 2.697659 -0.110137
2.23899 5.73484 5.76736 0.644916 -2.986993 0.164312
3.78558 7.66849 2.15740 2.118121 -0.811503 0.147380
1.52594 7.96602 4.06705 0.216601 -1.417255 0.056688
4.59694 5.67380 7.55554 0.902258 -1.246289 -0.876145
2.25987 5.39572 12.46239 -2.107367 -0.102299 -1.161571
3.83972 8.13013 9.07316 -0.530229 -0.654867 3.487219
1.45306 7.85526 11.06844 0.830382 -1.348011 -2.105556
9.49767 0.58584 0.97775 -0.799127 0.278011 -0.466447
7.30179 0.70896 5.71357 2.850242 -3.184976 -1.379970
8.64369 2.91703 2.68707 0.326753 1.974220 -1.610246
6.39834 3.15325 4.38202 -0.954063 -2.419375 -0.748946
9.79674 0.75110 7.47036 -1.565260 -0.977293 -1.719359
7.46737 1.14885 12.53972 0.084777 -0.798242 1.025451
9.14104 3.14841 8.88571 2.650488 -0.719595 1.181308
6.74569 3.27329 10.59295 1.980050 -0.851563 -1.077245
9.33960 5.28937 0.74519 2.316243 -2.409443 0.900956
7.04761 5.66042 5.79188 -1.362397 1.602942 2.563371
8.79257 7.63716 2.33379 -0.971162 0.994365 1.339943
6.28405 7.81418 3.79605 -2.102873 0.938731 1.282477
9.62884 5.75254 7.38006 0.923981 0.537028 1.635511
7.17031 5.58811 12.36592 0.404321 1.984208 -2.045988
8.86916 8.17394 9.17005 1.562563 0.190823 -0.381975
6.40894 8.16971 10.80502 -0.870194 0.799542 -0.568256
3.84159 4.61998 2.18974 0.129391 -1.099349 0.704607
2.15940 2.32368 5.82563 0.201874 -0.470827 0.523813
4.02661 2.18964 1.41564 1.450413 -2.769674 -1.899832
1.66615 4.64031 4.65882 0.588762 -0.040792 0.148139
2.13448 2.68041 3.05848 1.439557 -0.179622 -0.488781
1.08381 0.57152 0.83988 3.762852 -0.945615 -1.892433
3.76584 4.99211 12.71809 1.575962 -0.092844 0.940203
4.30419 4.72272 8.83873 -0.347024 0.440598 -0.089930
2.23874 2.30760 11.94533 0.845049 -0.983424 0.527182
4.70427 2.40635 7.66635 0.740767 -1.111718 -0.971637
1.69263 4.65826 11.11066 0.417126 -0.291408 -0.327359
2.51537 2.82117 9.28173 1.844356 -0.290619 -2.002702
0.93345 9.87902 7.01002 -0.024409 -0.505393 0.693032
3.72013 5.11874 6.25594 -0.564519 1.081193 0.267194
4.04019 9.23044 1.91826 0.024288 0.449825 0.644990
2.34642 7.26356 5.38209 -0.376900 1.480430 -1.693766
4.07403 6.67298 0.92935 0.398435 -0.377149 -1.352606
1.42944 9.56097 4.45585 0.017142 -0.764020 -1.033468
2.31610 7.46741 2.66722 -3.001243 0.750336 1.945257
4.80972 7.30172 3.37191 -0.284175 0.263436 0.419444
0.98463 4.64983 0.47701 -2.256646 -0.521183 1.517415
3.63031 10.17653 12.80450 -2.956076 0.598313 -1.187110
4.06879 9.67516 8.59669 0.022051 -0.011963 -0.158328
2.07098 6.99487 12.28494 -0.126321 0.466534 -1.046428
4.17700 7.21453 7.82434 0.478782 -0.895652 -0.997314
1.61081 9.32535 11.54296 -0.429308 1.683056 0.280075
2.28024 7.63891 9.61847 1.871314 1.165267 0.002945
4.93766 7.80215 10.34388 -3.137405 -0.070211 -1.920069
1.16160 5.57424 6.94694 0.165508 0.227456 0.895230
3.89781 0.37538 6.27201 1.473524 -0.025016 1.021501
8.93415 4.51709 2.15493 0.056092 -0.277933 -0.190795
7.07751 2.26138 5.59689 0.181784 1.617793 -0.880009
9.04222 2.07497 1.33749 -1.061666 0.593323 1.097224
6.70312 4.65624 4.60646 0.456712 2.371700 0.413052
6.97891 2.85300 2.90519 2.279191 -0.853328 -0.545556
6.16642 0.79131 0.61734 2.415518 -0.240027 -1.091299
8.70560 5.24994 12.82049 -0.759788 1.094934 -0.293016
9.56299 4.63378 8.53443 0.275344 1.430306 0.283642
7.45384 2.59507 11.90069 0.655743 0.965227 -0.536534
9.39569 2.30342 7.51682 0.557054 0.284129 0.070771
6.87615 4.84600 10.93068 -0.106294 0.677965 0.419041
7.61982 2.91509 9.18140 -2.348728 0.236051 1.984993
0.21256 2.53015 10.38015 -2.121135 0.228569 -1.981938
6.00926 9.89597 6.73080 -2.303682 -0.547969 2.366279
8.57820 5.37752 6.28922 -2.098329 -0.450759 -3.157052
8.95490 9.20467 1.97205 -0.419381 -0.048372 0.981754
6.45924 7.15678 5.28139 1.984142 -1.658391 0.531224
9.36284 6.87574 1.06939 -0.134752 -1.122256 -1.783620
6.47009 9.44051 4.08116 0.060493 0.672395 0.858650
7.13274 7.40978 2.52896 2.791822 -0.729445 -1.032572
5.81090 4.75311 0.28425 1.494498 -1.050060 0.595156
8.50833 10.18653 12.69926 -0.795082 0.340108 0.053552
9.12211 9.73288 8.68399 -0.193546 -1.063480 0.633664
6.84107 7.21275 11.96423 1.541840 -2.410918 2.184272
9.10541 7.19567 7.87193 0.537916 0.878429 1.142270
6.35090 9.72949 11.22687 0.300708 0.155372 0.455340
7.32400 8.05469 9.49930 0.098942 -0.394140 -0.230329
9.84498 7.88903 10.48098 -1.238683 -0.638134 -0.655250
6.20793 5.37711 7.23507 -0.478900 0.762972 -1.284563
8.31407 9.69713 6.00787 0.983656 1.356839 0.250673
4.68958 2.68865 4.26276 -1.835930 3.818336 -0.110433
5.12096 2.62575 10.44507 -1.225731 -0.279643 -1.228521
9.67179 2.79146 4.23859 -2.039011 0.962929 0.928956
-0.12750 7.13860 3.97809 -0.754864 -3.319631 1.504288
4.59590 1.66283 4.24719 -0.368351 -2.655843 0.705974
4.11423 3.27106 5.08066 0.789983 -1.306684 -0.839867
4.97670 1.56564 10.60217 0.389515 -0.441090 0.145982
4.68566 3.11701 11.27128 -1.092024 0.713050 1.428550
9.47358 1.91734 4.87637 0.005054 -0.102875 -0.362778
9.13759 3.64628 4.84193 0.995006 -1.196060 -0.692462
-0.01846 5.86608 4.15736 0.077914 3.405361 -0.913931
9.18125 7.56148 4.71860 0.503804 0.484950 -0.360521
-----------------------------------------------------------------------------------
total drift: 0.009615 -0.004722 0.008202
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -780.3831618389 eV
energy without entropy= -780.5038707292 energy(sigma->0) = -780.42339814
d Force =-0.2715303E+00[-0.136E+02, 0.130E+02] d Energy =-0.3869938E+00 0.115E+00
d Force =-0.7704370E+01[-0.586E+02, 0.432E+02] d Ewald = 0.3660857E+01-0.114E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 124548 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 194 -------------------------------------------
RANDOM_SEED = 737774777 125190 0
--------------------------------------- Ionic step 195 -------------------------------------------
RANDOM_SEED = 737774777 125832 0
--------------------------------------- Ionic step 196 -------------------------------------------
RANDOM_SEED = 737774777 126474 0
--------------------------------------- Ionic step 197 -------------------------------------------
RANDOM_SEED = 737774777 127116 0
--------------------------------------- Ionic step 198 -------------------------------------------
RANDOM_SEED = 737774777 127758 0
--------------------------------------- Ionic step 199 -------------------------------------------
RANDOM_SEED = 737774777 128400 0
--------------------------------------- Ionic step 200 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: -3.83503 15.31841 17.18641 1.25556 -7.06468 -3.80301
in kB -4.84828 19.36568 21.72723 1.58729 -8.93123 -4.80781
external pressure = 12.08 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 7.20 kB
total pressure = 19.28 kB
Total+kin. 1.508 28.223 28.106 2.778 -8.717 -5.214
volume of cell : 1267.33
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
4.65130 0.68060 0.98068 0.270574 0.131158 -0.762152
2.36765 0.77165 6.01153 -0.259370 -2.103616 1.280761
3.68576 3.10782 2.72511 -0.406833 -3.567265 -1.592134
1.40934 2.99568 4.47689 -0.978204 1.392734 -0.582014
4.95245 0.76323 7.42578 -0.065042 0.625933 1.165692
2.46753 0.94424 12.75884 2.126509 -0.223491 -0.091542
4.15165 3.09420 9.03585 1.269626 1.422851 -1.308617
1.77370 3.12938 10.66172 -1.999676 -3.032686 0.055389
4.36134 5.13804 0.71413 -0.262650 -3.534291 0.588601
2.23089 5.64723 5.73930 2.297206 1.244299 0.635220
3.75271 7.72636 2.17705 -0.437607 -0.959885 0.758961
1.45919 7.93257 4.05744 0.989733 0.232640 -1.371955
4.64671 5.57904 7.55287 -3.114530 0.955950 0.106274
2.20977 5.42540 12.45120 1.598885 -1.414610 0.842936
3.80538 8.11286 9.12752 0.374922 -0.631019 -3.527398
1.50151 7.89530 10.95941 -2.304296 1.064345 -0.028789
9.47382 0.63939 1.00053 3.073194 -1.117250 -1.224573
7.30639 0.66250 5.67571 0.566580 -0.503872 1.882078
8.58135 2.88012 2.70213 0.521380 2.820155 -1.168193
6.35090 3.15116 4.36257 0.549792 1.074785 -1.635526
9.73398 0.70340 7.48056 1.453988 0.004649 -0.720224
7.49026 1.17233 12.52665 0.521930 1.318299 0.114689
9.19638 3.15187 8.91487 0.124092 -3.126661 0.505283
6.80046 3.30980 10.58819 -2.802582 -0.809359 0.306496
9.38865 5.34184 0.78746 -2.160852 -2.786732 0.384826
7.03147 5.70677 5.82794 -0.846030 -1.014483 0.505868
8.81899 7.69968 2.36887 -1.130729 -0.619697 -1.241272
6.26460 7.75721 3.85963 0.003007 1.711568 -2.736435
9.64884 5.73663 7.35481 -1.132900 0.777757 -0.972008
7.21725 5.56850 12.31363 -1.914168 2.607822 1.172691
8.86859 8.16295 9.17052 0.455201 -0.833389 0.160554
6.43342 8.18340 10.79864 -2.189668 -1.301545 -0.197301
3.89750 4.56912 2.23621 0.855319 1.651856 -1.823161
2.14555 2.32868 5.78664 -0.290430 0.987564 -0.405900
3.98187 2.08948 1.36631 0.169366 1.160476 1.316848
1.74059 4.62559 4.60375 -0.556914 -0.198440 0.020850
2.14350 2.73562 3.06862 -0.459258 -0.666095 -0.457471
1.23281 0.39148 0.83430 -1.851776 0.167895 0.300278
3.82659 4.91060 12.74482 -2.642152 2.122089 0.493241
4.26971 4.72784 8.86907 0.651359 -0.092874 -0.109239
2.36793 2.36095 12.00914 -0.691146 1.221752 -1.391699
4.82995 2.40276 7.68807 -0.459570 -0.858502 -0.073259
1.78465 4.67008 11.09183 -0.577521 0.360531 -0.545321
2.58936 2.94172 9.25286 -2.471691 -0.917390 0.458205
1.37553 0.37737 7.29950 1.199497 -0.561140 -1.457221
3.71508 5.07993 6.29204 -1.135186 0.395132 -0.831896
4.04871 9.27653 2.00517 0.271522 1.197963 -1.170136
2.37204 7.26467 5.22982 -0.297914 -2.298241 1.027545
4.08747 6.62223 1.06160 -0.242732 3.028471 -1.786734
1.58763 9.58731 4.36923 -1.109036 -1.369952 -0.528304
2.23136 7.48937 2.63629 -1.004106 0.731597 0.660608
4.78407 7.38347 3.34381 1.170353 -0.483297 2.039260
0.87239 4.62401 0.45225 1.084005 -0.538467 -0.003054
3.67233 10.16356 12.68404 -1.038588 1.029720 1.098099
4.11809 9.66148 8.57595 -1.331782 -1.406342 1.285689
1.99480 6.98426 12.20995 0.430571 1.357444 -1.013211
4.09532 7.09999 7.78229 0.470549 1.266109 1.611890
1.56471 9.44231 11.45392 -0.316091 -1.520296 -1.415361
2.27346 7.66957 9.52956 0.190530 0.672023 0.898660
4.83577 7.84435 10.28017 2.165475 -0.165011 2.467439
1.19741 5.63784 6.98037 -0.330590 -0.317348 0.347191
3.47924 9.93086 6.01256 -1.422192 0.417401 -0.371677
8.93574 4.38044 2.08629 0.391871 2.432583 -0.177016
7.13955 2.30919 5.51390 -0.358972 -1.984385 0.560205
9.13783 2.15143 1.37813 -0.243108 -1.664049 -0.529358
6.79511 4.71749 4.60536 -1.072629 -1.322980 -1.028819
6.95949 2.73705 2.86568 0.526349 -0.148302 0.672526
6.24859 0.83133 0.58111 -1.649835 -0.711778 1.408837
8.64160 5.25428 12.83897 3.064255 1.049873 1.107889
9.51798 4.64260 8.52615 0.322064 1.454655 0.207189
7.47165 2.70286 11.91722 1.111846 -1.616548 0.538039
9.42614 2.27084 7.53196 -0.392963 1.517152 1.183667
6.76109 4.88372 10.98150 0.096753 -0.520565 -2.659922
7.61439 2.82790 9.26790 0.769130 0.928592 -0.122233
0.20345 2.35347 10.34013 1.457662 2.820640 -0.511967
5.93198 9.78680 6.79240 1.661732 0.883655 -2.132074
8.55309 5.44933 6.12061 2.849428 -0.019628 1.440956
9.04638 9.22499 1.98718 -0.531989 1.648949 0.740950
6.54207 7.12553 5.30660 0.368252 1.362007 -0.189322
9.39843 6.96055 1.02546 -0.273941 -1.750805 -0.242209
6.51685 9.45800 4.02615 -0.278053 -1.007551 0.950096
7.20219 7.41408 2.47518 -0.408498 -0.028527 2.093595
5.82916 4.68646 0.26126 0.478418 0.223637 0.700028
8.46105 10.13915 12.73246 0.691585 1.162877 0.753818
9.21775 9.68247 8.72301 -0.930657 -0.445078 -0.329634
6.94303 7.18098 11.98405 -0.183318 0.721256 -0.460053
9.14603 7.19000 7.84361 0.177787 0.941856 1.505882
6.43846 9.73777 11.22497 -0.481363 -0.728150 -0.692840
7.25102 8.01465 9.42030 1.342065 -0.155964 -0.082934
9.76677 7.88386 10.55037 0.891679 -0.480992 -1.235484
6.15289 5.37709 7.15142 1.759977 -0.148467 -0.026386
8.39917 9.79580 5.93104 -1.129026 -0.037520 -0.253800
4.61638 2.75519 4.19453 1.598043 -2.799752 1.657765
4.97733 2.66555 10.49090 2.543555 -1.060058 3.193700
9.51445 2.81680 4.26542 2.364134 0.023691 -2.199099
-0.22069 7.12288 3.99483 2.850238 -2.564195 -0.049876
4.76775 1.61232 4.43527 -0.494815 1.336777 -1.270465
4.14986 2.96393 5.13464 -0.788845 1.094486 0.704706
5.16010 1.50675 10.57068 -0.766488 1.865460 0.234273
4.39780 3.10885 11.44011 1.559392 -1.003806 -1.768150
9.44352 1.86794 4.69987 -0.234877 -1.744936 0.963996
9.08072 3.54613 4.87379 -0.865547 1.247181 1.534297
0.02834 5.97467 4.22830 -0.718856 2.191559 -0.660347
9.36810 7.78338 4.68373 -1.693785 0.857428 2.521227
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = -779.29289225 eV
ML energy without entropy= -779.29289225 ML energy(sigma->0) = -779.29289225
RANDOM_SEED = 737774777 129042 0
mean value of Nose-termostat : 1.000 mean value of : 557.402
mean temperature /<1/S> : 557.402
--------------------------------------- Ionic step 201 -------------------------------------------
RANDOM_SEED = 737774777 129684 0
--------------------------------------- Ionic step 202 -------------------------------------------
RANDOM_SEED = 737774777 130326 0
--------------------------------------- Ionic step 203 -------------------------------------------
--------------------------------------------
Iteration 203( 1) number of electron 511.9999962 magnetization
--------------------------------------------
Iteration 203( 2) number of electron 511.9999962 magnetization
--------------------------------------------
Iteration 203( 3) number of electron 511.9999962 magnetization
--------------------------------------------
Iteration 203( 4) number of electron 511.9999851 magnetization
--------------------------------------------
Iteration 203( 5) number of electron 511.9999854 magnetization
--------------------------------------------
Iteration 203( 6) number of electron 511.9999854 magnetization
--------------------------------------------
Iteration 203( 7) number of electron 511.9999856 magnetization
--------------------------------------------
Iteration 203( 8) number of electron 511.9999854 magnetization
--------------------------------------------
Iteration 203( 9) number of electron 511.9999856 magnetization
--------------------------------------------
Iteration 203( 10) number of electron 511.9999854 magnetization
--------------------------------------------
Iteration 203( 11) number of electron 511.9999854 magnetization
--------------------------------------------
Iteration 203( 12) number of electron 511.9999855 magnetization
--------------------------------------------
Iteration 203( 13) number of electron 511.9999854 magnetization
--------------------------------------------
Iteration 203( 14) number of electron 511.9999854 magnetization
--------------------------------------------
Iteration 203( 15) number of electron 511.9999854 magnetization
--------------------------------------------
Iteration 203( 16) number of electron 511.9999854 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -16.7514329 10.3542856 10.3518034 4.0623032 -11.6640990 -0.0875056
in kB -21.1838180 13.0940023 13.0908634 5.1371780 -14.7503889 -0.1106593
external PRESSURE = 1.6670159 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.91 kB
total pressure = 8.58 kB
Total+kin. -15.499 21.720 19.524 5.479 -14.308 0.232
energy-cutoff : 400.00
volume of cell : 1266.95
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65738 0.68332 0.98323 0.093258 0.396296 -0.701689
2.39921 0.78571 6.00032 -2.326385 -2.725324 -0.139132
3.67076 3.09001 2.73899 0.831021 -1.454249 -2.112025
1.36441 3.00241 4.47188 0.614196 1.022301 -1.833894
4.93393 0.74623 7.43692 1.200612 0.075709 -0.414469
2.50661 0.96198 12.72798 0.731687 -1.278241 0.787605
4.20887 3.09747 9.05016 -1.634342 1.261222 -0.757769
1.77033 3.11517 10.67755 -1.138063 -1.528640 -0.592822
4.36606 5.14013 0.68456 -0.484623 -1.697088 1.338059
2.24505 5.59433 5.73151 0.792175 3.291533 1.367564
3.75130 7.69959 2.19464 -1.659164 1.986148 0.927769
1.43440 7.90166 4.04108 0.824714 0.931306 0.628255
4.64140 5.57368 7.53944 -2.122004 0.889343 0.879546
2.19807 5.42728 12.43557 1.558286 -0.735035 1.615544
3.77777 8.09344 9.10129 3.147079 -0.324932 -2.662168
1.51927 7.94443 10.90706 -2.992231 -1.124220 2.444660
9.48442 0.65573 0.98015 4.689867 -0.578889 1.673631
7.30078 0.67444 5.68003 0.355339 -3.282684 1.066386
8.56684 2.90451 2.68970 1.642541 2.268553 -0.362701
6.37277 3.12969 4.33477 -0.709597 1.684393 -1.129906
9.72718 0.69940 7.46789 1.629055 -0.066645 -0.762546
7.48719 1.18863 12.51980 0.899006 0.469979 0.832042
9.19738 3.13592 8.93773 0.747300 -0.893268 0.246959
6.80882 3.32675 10.61131 -2.759550 -2.179537 -1.205360
9.38230 5.32585 0.83380 0.633635 -1.626542 -1.410367
7.03632 5.73145 5.85922 1.315334 -0.990838 -3.142231
8.81713 7.71013 2.37330 0.438009 -0.093052 -1.369211
6.27517 7.75668 3.86414 -0.555266 1.813660 -3.557504
9.62310 5.77233 7.34569 1.489475 -0.019368 -0.337516
7.24416 5.59993 12.31527 -3.126427 1.146280 -0.548368
8.90356 8.14311 9.16418 -1.818489 -0.506615 1.200524
6.41614 8.15395 10.78934 -1.812762 -0.317719 -1.336062
3.94981 4.57658 2.19778 0.306229 0.143032 -0.626028
2.10149 2.34707 5.78916 -0.061017 0.590353 -0.430763
3.96994 2.09131 1.35874 0.369093 1.054332 1.350364
1.77002 4.63582 4.57593 -1.100825 -1.303404 -0.583304
2.13537 2.73823 3.00525 -1.998510 -0.435644 1.445096
1.24574 0.35433 0.83152 -1.212795 0.449940 -0.742211
3.80007 4.94041 12.75257 -1.892659 1.714638 0.033950
4.28252 4.75381 8.90341 0.904983 -0.548379 -0.885491
2.39573 2.37791 12.00848 -0.614028 1.315595 -1.330539
4.89264 2.38230 7.71092 -0.629878 -0.409732 0.249937
1.81193 4.69233 11.08922 -1.019166 -1.257586 -1.727210
2.54575 2.92140 9.23756 0.636585 -0.490359 0.246761
1.37785 0.36475 7.30624 1.345709 -0.293968 -1.887134
3.70213 5.13632 6.28915 0.062330 -0.764805 -0.693048
4.05779 9.33189 2.00949 -0.351768 -1.623736 -0.247984
2.35911 7.21922 5.22012 -0.388473 -2.052539 0.564758
4.10891 6.67859 1.05060 0.151894 0.674626 -2.566294
1.59182 9.55370 4.30769 -0.717728 -0.016898 1.179706
2.15805 7.55081 2.64301 1.395952 -0.089547 -1.318369
4.76345 7.39154 3.36797 1.792456 -0.569777 2.379448
0.90510 4.58548 0.45891 -0.524588 -0.095183 0.621308
4.16432 0.61028 12.89604 -1.048534 0.584611 1.023813
4.11536 9.62552 8.54278 -1.468652 -1.266050 1.765449
2.01435 6.98201 12.18017 -0.045762 2.354945 -1.820804
4.09536 7.08529 7.78699 0.489267 1.188425 1.280584
1.54186 9.44384 11.40890 0.302630 0.533567 -0.370502
2.31376 7.69787 9.54520 -1.138032 0.028751 -0.121116
4.83344 7.85770 10.28629 1.038306 -0.165281 1.523031
1.22194 5.64158 7.00577 -0.725258 -0.468681 0.060197
3.45834 9.92799 5.98659 0.061295 0.614241 0.383612
8.94810 4.39337 2.06140 -0.287890 1.476466 1.764224
7.14085 2.24388 5.46452 -0.452074 0.033362 0.553499
9.15946 2.18834 1.38576 0.004927 -2.424196 -0.848572
6.77927 4.69388 4.59128 -0.193085 0.228938 0.482737
6.97574 2.68994 2.85125 -0.104685 0.028318 0.618955
6.26589 0.81457 0.62903 -0.970396 -0.431683 0.062734
8.65058 5.28996 12.89621 2.094847 0.705393 0.005040
9.51369 4.67913 8.51687 -0.360352 -0.527828 0.893134
7.50123 2.72819 11.90652 1.362281 -2.232736 1.692584
9.42849 2.27022 7.57889 -0.401739 0.867550 0.243019
6.73043 4.86213 10.90654 1.114377 2.864333 0.822047
7.63065 2.81131 9.30946 0.655679 0.840647 -0.280377
0.25237 2.35459 10.32307 0.618326 2.487447 -0.165937
5.93519 9.72464 6.75445 0.370284 1.563486 -1.498010
8.63252 5.48064 6.10149 -0.566910 0.014737 0.019857
9.06865 9.25974 2.02090 -0.739008 1.135396 0.239718
6.55715 7.18636 5.31385 0.912374 -0.743564 0.933160
9.45085 6.95434 0.98880 -1.019428 -0.969331 1.315608
6.52526 9.41604 4.01273 -0.159047 0.198373 1.411295
7.22123 7.40329 2.47591 -1.123616 -0.328790 1.894478
5.84918 4.66592 0.28986 0.825161 0.602560 -0.340080
8.49389 10.16408 12.78834 -1.736320 0.706038 -1.780116
9.21160 9.65356 8.70869 -0.731559 0.329451 -0.771012
6.97011 7.20960 11.95996 0.080016 -0.677116 0.524240
9.16530 7.20751 7.87034 0.169118 0.607147 0.560892
6.47921 9.70714 11.21673 -0.225936 0.347884 -0.072377
7.21501 7.98214 9.39284 2.544428 -0.098703 -0.114112
9.75082 7.87046 10.55552 1.607858 -0.364889 -1.196233
6.16903 5.36203 7.09226 -0.457390 -0.438700 2.186248
8.39209 9.81282 5.88115 -0.509894 0.161400 0.559453
4.59898 2.73267 4.25921 1.300792 1.211004 0.549732
4.99675 2.66566 10.54048 3.840094 0.228935 -0.977410
9.52108 2.77953 4.30676 -0.154875 0.976811 0.845346
9.71664 7.30976 3.89415 0.581246 0.140383 1.183840
4.98030 1.72113 4.19624 -1.229013 -1.484979 0.494043
4.14925 3.13629 5.21061 0.295517 -0.951892 -0.786234
5.17163 1.64330 10.69432 -0.142396 -1.851092 0.100903
4.61606 3.07320 11.40036 -1.318986 1.211044 2.199539
9.47156 1.77987 4.78627 0.015116 0.378238 -0.355846
9.07556 3.53392 5.09696 0.693246 -1.308614 -1.447535
0.03550 6.00230 4.14784 -0.741206 1.237828 0.105983
9.27157 7.80389 4.82961 0.145595 -0.986945 -1.033793
-----------------------------------------------------------------------------------
total drift: 0.018221 -0.028564 -0.015313
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -780.0652956071 eV
energy without entropy= -780.1487339294 energy(sigma->0) = -780.09310838
d Force =-0.1127166E+00[-0.132E+02, 0.130E+02] d Energy =-0.3178662E+00 0.205E+00
d Force = 0.1648720E+03[ 0.148E+03, 0.182E+03] d Ewald = 0.1696603E+03-0.479E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 130968 0
maximum distance moved by ions : 0.14E-01
--------------------------------------- Ionic step 204 -------------------------------------------
RANDOM_SEED = 737774777 131610 0
--------------------------------------- Ionic step 205 -------------------------------------------
RANDOM_SEED = 737774777 132252 0
--------------------------------------- Ionic step 206 -------------------------------------------
RANDOM_SEED = 737774777 132894 0
--------------------------------------- Ionic step 207 -------------------------------------------
RANDOM_SEED = 737774777 133536 0
--------------------------------------- Ionic step 208 -------------------------------------------
RANDOM_SEED = 737774777 134178 0
--------------------------------------- Ionic step 209 -------------------------------------------
RANDOM_SEED = 737774777 134820 0
--------------------------------------- Ionic step 210 -------------------------------------------
RANDOM_SEED = 737774777 135462 0
--------------------------------------- Ionic step 211 -------------------------------------------
RANDOM_SEED = 737774777 136104 0
--------------------------------------- Ionic step 212 -------------------------------------------
RANDOM_SEED = 737774777 136746 0
--------------------------------------- Ionic step 213 -------------------------------------------
--------------------------------------------
Iteration 213( 1) number of electron 511.9999854 magnetization
--------------------------------------------
Iteration 213( 2) number of electron 511.9999854 magnetization
--------------------------------------------
Iteration 213( 3) number of electron 511.9999854 magnetization
--------------------------------------------
Iteration 213( 4) number of electron 512.0000022 magnetization
--------------------------------------------
Iteration 213( 5) number of electron 512.0000022 magnetization
--------------------------------------------
Iteration 213( 6) number of electron 512.0000020 magnetization
--------------------------------------------
Iteration 213( 7) number of electron 512.0000020 magnetization
--------------------------------------------
Iteration 213( 8) number of electron 512.0000020 magnetization
--------------------------------------------
Iteration 213( 9) number of electron 512.0000020 magnetization
--------------------------------------------
Iteration 213( 10) number of electron 512.0000020 magnetization
--------------------------------------------
Iteration 213( 11) number of electron 512.0000020 magnetization
--------------------------------------------
Iteration 213( 12) number of electron 512.0000020 magnetization
--------------------------------------------
Iteration 213( 13) number of electron 512.0000020 magnetization
--------------------------------------------
Iteration 213( 14) number of electron 512.0000020 magnetization
--------------------------------------------
Iteration 213( 15) number of electron 512.0000020 magnetization
--------------------------------------------
Iteration 213( 16) number of electron 512.0000020 magnetization
--------------------------------------------
Iteration 213( 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 12.8117905 11.7339806 -4.6741126 7.0116823 1.1349246 -3.3081000
in kB 16.2243088 14.8594160 -5.9190982 8.8792974 1.4372205 -4.1892377
external PRESSURE = 8.3882089 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 7.20 kB
total pressure = 15.59 kB
Total+kin. 22.639 22.068 2.060 7.710 1.418 -2.834
energy-cutoff : 400.00
volume of cell : 1265.19
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70599 0.78314 0.90879 -0.136543 -1.772227 1.323335
2.41737 0.65954 5.89817 -1.093972 1.140269 0.282268
3.69461 2.99327 2.64747 -2.404725 0.396504 2.608075
1.36442 2.99286 4.35666 -0.688123 0.600821 0.784608
4.99148 0.70893 7.44945 -1.459334 1.307935 0.309234
2.56716 0.98547 12.68809 -0.476293 1.432816 -2.172583
4.24336 3.15284 9.06509 1.478225 0.000117 -2.336000
1.74460 3.08138 10.57483 1.184218 0.633571 0.052822
4.32892 5.17983 0.64827 1.272765 0.327512 1.970420
2.20053 5.59846 5.72363 0.757145 -1.639559 1.402298
3.74275 7.75028 2.26353 1.685719 0.306719 -2.874123
1.40902 7.85496 3.99601 0.553405 -0.383945 -0.212849
4.58886 5.64489 7.45795 1.002299 -1.194850 1.090789
2.14264 5.42138 12.38445 -1.369811 0.084574 -1.049262
3.76279 8.05071 8.98786 -0.192212 1.877508 1.140782
1.43965 7.97770 10.96783 2.926610 1.984695 -1.322271
9.61843 0.64611 1.03718 0.285539 -0.019070 -0.649628
7.32823 0.57728 5.67384 0.751579 3.497433 1.300836
8.60879 3.06508 2.64965 -0.272451 -0.068545 2.387269
6.32095 3.06775 4.27263 -0.144996 0.507160 -0.618077
9.83573 0.68688 7.41011 0.307628 -0.924834 0.427762
7.53287 1.15412 12.55071 -0.221903 -0.049084 0.177045
9.18405 3.08102 8.95248 -0.093600 0.038295 -1.430291
6.74610 3.25263 10.68324 3.313814 2.645774 0.280192
9.41915 5.29625 0.83768 -1.500386 -0.552092 0.994522
7.03638 5.71095 5.75668 0.287168 -0.658009 2.538257
8.82847 7.81863 2.26995 -0.971623 -1.696386 3.976613
6.28724 7.83834 3.80404 0.251332 -0.800669 0.810240
9.68282 5.83177 7.34661 -2.041810 -2.611391 0.478771
7.21533 5.71601 12.34327 -0.344513 -0.252546 -1.284575
8.88127 8.11012 9.23868 3.158844 1.766097 -2.378054
6.35883 8.18268 10.73263 0.833232 -1.305964 -1.243458
3.98356 4.44427 2.09740 0.276323 2.855176 -0.958916
2.06092 2.29116 5.73492 0.410089 -0.665909 -1.568578
4.00554 2.12378 1.39305 0.959571 -1.301190 -2.147088
1.64859 4.62050 4.53828 0.237776 0.319040 0.959710
2.04442 2.70071 2.88870 0.689843 -0.126582 0.524514
1.23369 0.32246 0.70601 -0.983307 0.361649 1.805607
3.68857 5.12865 12.70012 0.407471 -0.300262 -0.102185
4.32985 4.77178 8.80815 -0.114254 -0.334713 0.270966
2.35273 2.45956 11.95419 0.092930 -0.277761 0.216260
4.92160 2.35620 7.72476 -0.675240 -0.615004 0.724307
1.67228 4.70528 10.93657 0.465943 0.213290 1.325057
2.69785 2.82603 9.22898 -2.268438 -0.379091 1.175684
1.44671 0.31788 7.15471 -0.266016 -0.955286 -0.068738
3.75031 5.12994 6.21391 -2.456819 -0.141032 -1.637747
4.03969 9.34197 1.86251 -0.275663 -1.308938 0.294087
2.31072 7.07333 5.17312 -0.220698 2.209906 -1.406766
4.23736 6.82665 0.83791 -0.885126 0.120013 1.910990
1.50081 9.50733 4.20357 0.294694 -0.720984 0.687966
2.15296 7.58169 2.47535 -0.322808 -0.238844 1.694439
4.73839 7.40120 3.53150 -0.324921 0.249408 -0.640414
0.87102 4.50003 0.50945 1.501375 0.481658 -1.279105
4.19031 0.82230 12.80061 -0.314384 -0.395715 0.589792
3.91832 9.57915 8.45819 0.513378 0.498159 0.388434
2.10240 7.06051 12.12068 -0.499613 -0.550642 0.040723
4.18917 7.15788 7.76922 0.171603 -0.399080 -0.961429
1.47943 9.58236 11.32556 0.531279 -1.728859 -0.507291
2.23519 7.90318 9.47877 -0.248104 -0.860951 1.370776
4.83833 7.95199 10.20726 0.559706 -0.726508 1.152214
1.25958 5.68909 7.10325 1.579620 -0.713960 -1.524243
3.47552 9.85228 5.97709 -0.172251 0.622931 -0.696719
8.92843 4.58731 2.25880 0.440193 1.594228 -1.414563
7.00298 2.25479 5.44386 1.258502 -3.623786 1.698400
9.20177 2.14162 1.50448 0.650308 -1.379309 -1.869059
6.77810 4.60092 4.65411 -1.148302 -0.184591 -1.360989
7.00446 2.71061 2.83049 0.443238 0.469076 -0.546584
6.28861 0.78045 0.67094 -0.280786 -0.059351 -0.204248
8.67512 5.36936 12.89462 1.035651 0.646502 0.033914
9.51536 4.60561 8.54847 -0.017705 2.354164 -1.568618
7.61200 2.61322 11.92589 -0.067820 0.847179 -0.304201
9.41468 2.21008 7.57392 -0.166483 1.664423 0.975273
6.83877 4.97004 10.93520 0.108282 -2.220593 -0.077623
7.63196 2.85893 9.37717 0.329893 0.141515 -0.250684
0.30595 2.48608 10.26516 -1.125037 -0.385743 0.057002
5.96767 9.83456 6.66241 -0.257482 -0.652838 0.754332
8.66309 5.57863 6.01724 0.413886 -0.058209 1.565080
9.06544 9.37509 2.13890 -0.206585 1.453214 -1.529437
6.62925 7.22872 5.34896 -0.114761 0.161119 -1.899860
9.44942 6.91000 1.15443 0.560511 -1.557292 -2.621149
6.56555 9.42825 4.02512 -0.739087 -0.533177 -1.190442
7.24641 7.37516 2.56125 -0.410020 0.326517 -0.140885
5.89379 4.74513 0.32380 -1.681880 0.190251 0.512435
8.47937 10.18192 12.71016 2.766447 0.419706 2.168097
9.25337 9.63948 8.62757 -0.741559 -0.787283 0.065965
7.04379 7.27842 11.94252 -0.912891 1.154490 -0.560725
9.26261 7.26171 7.87990 -0.089879 0.337289 1.327847
6.52757 9.70518 11.17341 -0.593407 0.499221 -0.177481
7.33555 7.93411 9.34725 -2.727719 -0.074387 2.463466
-0.05456 7.68750 10.68072 -3.951656 -1.274062 -1.064934
6.14118 5.33809 7.15457 1.788863 0.906116 -1.639695
8.37763 9.85389 5.87145 0.593511 -0.635887 0.023531
4.56634 2.62108 4.21129 -0.014470 0.204115 -0.342477
5.12262 2.72277 10.56043 -2.380200 0.279416 1.542792
9.47647 2.81843 4.29399 1.397354 0.352537 -0.936991
9.68239 7.33771 3.86203 -1.032419 3.963809 0.553120
4.36957 1.56246 4.36495 0.704317 -0.690386 -0.354505
4.21086 2.95727 5.17902 -0.623320 0.931545 0.047181
4.88744 1.74907 11.01406 0.133725 0.073937 -0.484762
4.64026 3.48484 11.24684 0.141155 -0.577361 -0.118463
9.60476 1.75436 4.44465 -0.489372 -0.768234 0.270845
9.04399 3.28569 5.20264 0.294729 -0.219257 -0.582222
9.68197 6.31359 3.95341 0.133338 -2.557397 0.196455
9.05858 7.77597 4.75483 1.268585 -0.532031 -1.422763
-----------------------------------------------------------------------------------
total drift: -0.009166 0.007745 -0.010352
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -781.5573672365 eV
energy without entropy= -781.5645403343 energy(sigma->0) = -781.55975827
d Force = 0.1178131E+01[-0.135E+02, 0.159E+02] d Energy = 0.1492072E+01-0.314E+00
d Force =-0.1231203E+02[-0.322E+02, 0.760E+01] d Ewald =-0.3137062E+01-0.917E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 137388 0
maximum distance moved by ions : 0.12E-01
--------------------------------------- Ionic step 214 -------------------------------------------
RANDOM_SEED = 737774777 138030 0
--------------------------------------- Ionic step 215 -------------------------------------------
RANDOM_SEED = 737774777 138672 0
--------------------------------------- Ionic step 216 -------------------------------------------
RANDOM_SEED = 737774777 139314 0
--------------------------------------- Ionic step 217 -------------------------------------------
RANDOM_SEED = 737774777 139956 0
--------------------------------------- Ionic step 218 -------------------------------------------
RANDOM_SEED = 737774777 140598 0
--------------------------------------- Ionic step 219 -------------------------------------------
RANDOM_SEED = 737774777 141240 0
--------------------------------------- Ionic step 220 -------------------------------------------
RANDOM_SEED = 737774777 141882 0
--------------------------------------- Ionic step 221 -------------------------------------------
RANDOM_SEED = 737774777 142524 0
--------------------------------------- Ionic step 222 -------------------------------------------
RANDOM_SEED = 737774777 143166 0
--------------------------------------- Ionic step 223 -------------------------------------------
--------------------------------------------
Iteration 223( 1) number of electron 512.0000020 magnetization
--------------------------------------------
Iteration 223( 2) number of electron 512.0000020 magnetization
--------------------------------------------
Iteration 223( 3) number of electron 512.0000020 magnetization
--------------------------------------------
Iteration 223( 4) number of electron 511.9999918 magnetization
--------------------------------------------
Iteration 223( 5) number of electron 511.9999918 magnetization
--------------------------------------------
Iteration 223( 6) number of electron 511.9999920 magnetization
--------------------------------------------
Iteration 223( 7) number of electron 511.9999920 magnetization
--------------------------------------------
Iteration 223( 8) number of electron 511.9999920 magnetization
--------------------------------------------
Iteration 223( 9) number of electron 511.9999919 magnetization
--------------------------------------------
Iteration 223( 10) number of electron 511.9999919 magnetization
--------------------------------------------
Iteration 223( 11) number of electron 511.9999919 magnetization
--------------------------------------------
Iteration 223( 12) number of electron 511.9999919 magnetization
--------------------------------------------
Iteration 223( 13) number of electron 511.9999919 magnetization
--------------------------------------------
Iteration 223( 14) number of electron 511.9999919 magnetization
--------------------------------------------
Iteration 223( 15) number of electron 511.9999919 magnetization
--------------------------------------------
Iteration 223( 16) number of electron 511.9999919 magnetization
--------------------------------------------
Iteration 223( 17) number of electron 511.9999919 magnetization
--------------------------------------------
Iteration 223( 18) number of electron 511.9999919 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -23.0236059 17.7902907 29.8067393 6.5827302 -4.1138436 -10.6834131
in kB -29.1731560 22.5420348 37.7680481 8.3409617 -5.2126414 -13.5369271
external PRESSURE = 10.3789756 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 5.95 kB
total pressure = 16.33 kB
Total+kin. -24.394 29.964 43.424 8.150 -4.999 -14.140
energy-cutoff : 400.00
volume of cell : 1264.45
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72319 0.72675 0.95429 0.425295 0.448234 -1.789957
2.42522 0.59096 5.86566 -0.752974 0.418844 0.055780
3.63013 3.03017 2.58797 0.124955 -0.605228 -0.342935
1.36820 3.04301 4.28057 0.615562 -0.914544 -0.057443
4.96300 0.76525 7.47265 -0.148385 -1.584003 0.103942
2.57815 1.08023 12.57686 -1.363202 -0.421018 2.267211
4.30283 3.13474 9.01339 -1.514508 2.730725 2.434917
1.75025 3.09982 10.54500 -1.249281 0.775943 -0.136849
4.32891 5.29653 0.73161 -1.061369 -1.556189 -2.200386
2.21981 5.61980 5.71952 1.454202 0.667312 0.757534
3.82025 7.78924 2.14291 -2.417591 -0.305284 2.356056
1.44014 7.78136 3.86316 0.677856 0.862194 1.379633
4.59581 5.65025 7.46824 0.108055 -1.730659 0.069175
2.08691 5.46842 12.31313 2.734148 1.266403 1.196947
3.74907 8.09875 9.04824 0.390210 -0.503698 -0.510799
1.43315 8.03885 10.94985 -1.598917 -0.662667 1.024110
9.63338 0.61244 1.08346 1.246459 2.021873 -0.584213
7.36074 0.65584 5.66264 -0.853824 -0.842975 1.774552
8.63607 3.19902 2.63754 -0.590921 -1.812113 -1.607016
6.20291 3.10107 4.17250 3.038914 -0.040067 0.406792
9.87232 0.59278 7.36501 -1.985435 1.940623 1.167527
7.54945 1.04703 12.59943 1.958316 0.998928 -1.577201
9.15482 3.10254 8.83557 -0.410569 -0.591031 1.254439
6.85112 3.31762 10.78993 0.589488 -1.144318 0.003794
9.42423 5.24984 0.84083 1.202439 1.968053 -0.975440
6.99160 5.64956 5.79926 2.264648 1.946021 -3.191386
8.78224 7.81991 2.32297 -0.145338 -1.224148 -1.436045
6.24209 7.85080 3.79676 -1.297192 -1.545043 0.059924
9.70110 5.71932 7.37391 -0.716346 2.431658 -0.984567
7.16448 5.88060 12.26396 2.106208 -5.281325 1.906477
8.97689 8.13531 9.16626 -1.681211 -0.880721 -0.185275
6.39001 8.23263 10.61275 -0.828197 1.678182 2.623318
3.90351 4.55470 2.10623 -0.142313 0.615205 0.974067
2.09514 2.15244 5.51055 -0.242152 0.712656 -0.035160
4.07082 2.13143 1.33104 0.515006 -0.230533 -0.813180
1.61363 4.65050 4.61157 -0.379075 -1.482911 -0.943799
2.08388 2.60411 2.84794 -0.510433 1.119287 0.768548
1.19415 0.33676 0.74771 2.874939 0.492593 -1.612745
3.66245 5.12471 12.67973 1.267959 1.548564 1.339674
4.33429 4.77328 8.84363 0.154977 0.542253 -1.580038
2.27450 2.56338 11.97578 0.526271 -1.310269 0.457361
4.84088 2.35991 7.77769 0.930806 -1.447558 -2.339836
1.73858 4.70787 10.97543 -0.973906 -0.725784 -1.889557
2.72221 2.77813 9.28934 -0.602806 -0.158489 -0.177550
0.97001 9.80117 6.81384 1.244789 -0.197140 -0.325248
3.72788 5.04576 6.16545 -0.180579 0.910594 0.590525
4.06661 9.30669 1.80678 0.006788 0.493995 1.260343
2.32734 7.13354 5.11863 -0.266218 -0.664878 -0.243269
4.22427 6.94780 0.89382 0.611318 -2.870595 -2.324900
1.53471 9.39625 4.22856 -0.082497 -0.531192 -0.413790
2.16091 7.61784 2.43373 1.822393 -0.501278 -0.496463
4.69714 7.31139 3.43636 0.855585 1.064119 -0.035179
0.99960 4.58512 0.51111 -1.965835 0.302476 0.880452
4.22099 0.76592 12.76503 -1.392133 0.413835 0.767737
3.84594 9.61094 8.49623 0.993010 1.152538 -0.662498
2.15030 7.12294 12.07506 -1.004311 -0.501292 -0.166696
4.21698 7.17569 7.72607 -1.014155 1.137304 1.248906
1.47862 9.59690 11.28048 0.094165 0.243349 -0.361685
2.18456 7.94263 9.55984 2.334477 -0.988493 -2.165311
4.89587 7.83597 10.21310 -1.757606 -0.161655 -0.216188
1.30436 5.64205 7.05827 -0.728023 -0.577901 0.134436
3.52171 9.90773 5.91795 -0.402476 0.668340 0.094751
9.01373 4.74764 2.30296 -0.272325 -0.939184 -0.020260
6.92305 2.18421 5.44262 0.016867 0.917556 -1.402396
9.25513 2.09297 1.55472 -0.993228 1.946556 -0.391768
6.81744 4.61984 4.53755 -1.336687 -0.268848 0.769780
6.97620 2.96115 2.68162 0.367348 -0.269740 1.174657
6.33640 0.75339 0.67736 -2.776277 -0.298012 2.200804
8.80988 5.40644 12.77947 -3.186258 0.800713 -1.119624
9.54372 4.66104 8.54815 -0.458045 -0.321333 -0.116055
7.69372 2.52261 11.97721 -0.210329 1.776814 -0.704582
9.35041 2.21536 7.49791 0.868633 -0.958959 0.089318
6.97521 4.92918 10.90738 0.063160 1.333761 1.277720
7.64223 2.85749 9.43003 0.806790 0.494780 -1.167306
0.25271 2.50718 10.18520 1.006630 0.369771 0.278212
5.99432 9.86492 6.74512 0.153026 0.365087 -0.604540
8.60261 5.66735 6.14175 0.286282 -1.279429 -0.080981
9.05390 9.40015 2.09796 -0.545733 -1.677541 1.669091
6.55542 7.18346 5.23452 0.796476 -1.426515 0.369349
9.35082 6.88364 1.10389 -0.039594 0.238899 -0.736101
6.46533 9.42717 3.99567 -0.068788 1.338535 0.748034
7.20252 7.43274 2.56474 -0.020877 -0.022398 -0.484275
5.83215 4.74974 0.34738 0.908528 1.701720 -1.449306
8.20320 9.62407 -0.34632 -1.057257 -0.804802 -1.468789
9.18494 9.63721 8.61911 0.153240 0.903123 -1.488131
6.96752 7.37560 11.92538 -0.904482 2.586926 -0.668456
9.28396 7.23819 7.86229 0.730175 -0.592954 0.708310
6.41922 9.86264 11.05293 0.008789 -2.778511 -0.413106
7.30826 7.91906 9.41122 3.245767 -0.139703 -1.962857
9.78414 7.75810 10.54514 0.868058 0.680450 -0.487742
6.20438 5.48364 7.11256 -2.334212 -0.794989 2.486090
8.44581 9.84999 5.74727 -0.366531 -0.432002 0.110188
4.51820 2.51440 4.11194 0.303745 2.602934 -1.546140
5.11821 2.80462 10.55343 -0.587644 -0.115610 2.346720
9.59589 2.77245 4.04869 0.196260 2.261717 1.489647
9.69256 7.42842 3.77220 -0.014382 1.160516 1.067954
4.44417 1.48792 4.29073 0.073390 -1.798318 0.066361
3.91952 3.01238 4.83221 -0.224696 0.566425 1.351371
5.07354 1.71512 10.49377 0.242560 -0.488740 0.524099
4.38945 3.11338 11.42596 1.527696 -0.289011 -1.492342
9.59575 1.73633 4.13160 -0.158989 -2.132628 0.638794
9.23301 3.32166 4.92171 -0.395164 -0.454540 0.541012
9.44556 6.48812 4.16856 0.066061 -1.610927 0.312209
9.13756 8.12231 4.41975 0.366263 0.296664 0.615112
-----------------------------------------------------------------------------------
total drift: 0.013712 0.025358 0.006404
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -780.8799140287 eV
energy without entropy= -780.9666171075 energy(sigma->0) = -780.90881505
d Force =-0.7732776E+00[-0.140E+02, 0.125E+02] d Energy =-0.6774532E+00-0.958E-01
d Force = 0.1345663E+02[-0.217E+02, 0.486E+02] d Ewald = 0.1726713E+02-0.381E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 143808 0
maximum distance moved by ions : 0.11E-01
--------------------------------------- Ionic step 224 -------------------------------------------
RANDOM_SEED = 737774777 144450 0
--------------------------------------- Ionic step 225 -------------------------------------------
RANDOM_SEED = 737774777 145092 0
--------------------------------------- Ionic step 226 -------------------------------------------
RANDOM_SEED = 737774777 145734 0
--------------------------------------- Ionic step 227 -------------------------------------------
RANDOM_SEED = 737774777 146376 0
--------------------------------------- Ionic step 228 -------------------------------------------
RANDOM_SEED = 737774777 147018 0
--------------------------------------- Ionic step 229 -------------------------------------------
RANDOM_SEED = 737774777 147660 0
--------------------------------------- Ionic step 230 -------------------------------------------
RANDOM_SEED = 737774777 148302 0
--------------------------------------- Ionic step 231 -------------------------------------------
RANDOM_SEED = 737774777 148944 0
--------------------------------------- Ionic step 232 -------------------------------------------
RANDOM_SEED = 737774777 149586 0
--------------------------------------- Ionic step 233 -------------------------------------------
--------------------------------------------
Iteration 233( 1) number of electron 511.9999919 magnetization
--------------------------------------------
Iteration 233( 2) number of electron 511.9999919 magnetization
--------------------------------------------
Iteration 233( 3) number of electron 511.9999919 magnetization
--------------------------------------------
Iteration 233( 4) number of electron 511.9999724 magnetization
--------------------------------------------
Iteration 233( 5) number of electron 511.9999727 magnetization
--------------------------------------------
Iteration 233( 6) number of electron 511.9999728 magnetization
--------------------------------------------
Iteration 233( 7) number of electron 511.9999727 magnetization
--------------------------------------------
Iteration 233( 8) number of electron 511.9999727 magnetization
--------------------------------------------
Iteration 233( 9) number of electron 511.9999728 magnetization
--------------------------------------------
Iteration 233( 10) number of electron 511.9999728 magnetization
--------------------------------------------
Iteration 233( 11) number of electron 511.9999727 magnetization
--------------------------------------------
Iteration 233( 12) number of electron 511.9999727 magnetization
--------------------------------------------
Iteration 233( 13) number of electron 511.9999727 magnetization
--------------------------------------------
Iteration 233( 14) number of electron 511.9999727 magnetization
--------------------------------------------
Iteration 233( 15) number of electron 511.9999727 magnetization
--------------------------------------------
Iteration 233( 16) number of electron 511.9999727 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 7.8823233 24.9124684 5.4008437 15.1254383 -10.1059660 7.9206599
in kB 9.9684595 31.5058042 6.8302313 19.1285380 -12.7806118 10.0169423
external PRESSURE = 16.1014983 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 5.57 kB
total pressure = 21.67 kB
Total+kin. 15.804 36.829 12.385 19.424 -12.388 8.969
energy-cutoff : 400.00
volume of cell : 1266.88
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72092 0.68585 0.90199 -0.359816 -1.505085 2.225837
2.41471 0.60857 5.89507 -2.973231 0.874460 0.102772
3.63016 3.10745 2.51372 -0.772379 -2.056987 1.640208
1.41635 3.06561 4.26897 -0.214067 0.155261 1.129334
4.89022 0.66292 7.47197 1.064302 1.470322 -1.045765
2.54897 1.12065 12.61428 -0.136135 -1.754013 -1.596979
4.28512 3.16057 9.03769 1.188714 -1.799850 0.806245
1.69996 3.09334 10.49059 1.595654 2.216467 2.150131
4.29531 5.24105 0.78908 3.039956 1.169059 1.694852
2.28229 5.68467 5.71511 0.770865 -2.497127 1.890881
3.77126 7.82620 2.18139 0.980262 -2.090365 -2.239422
1.41809 7.81293 3.91980 1.390088 0.310156 0.615131
4.53826 5.57193 7.51810 1.717156 1.467174 -1.395912
2.23606 5.50015 12.33568 -1.657150 -2.046149 -0.024012
3.78725 8.15477 9.03583 -0.748606 -1.632787 -0.148184
1.40590 8.08303 10.92313 1.129832 -0.369162 -0.528113
9.67382 0.67631 1.04125 1.573388 -0.568557 0.553932
7.31182 0.63358 5.80215 1.070731 0.297991 -2.781887
8.61052 3.20107 2.59258 2.268681 -1.678939 1.160440
6.27785 3.09801 4.15328 -0.803038 1.101498 0.784511
9.85789 0.63102 7.36691 1.078751 0.037275 -0.475321
7.62448 1.07212 12.54589 -1.425411 -0.057905 1.962341
9.12447 3.16112 8.74822 0.106825 -1.210757 0.988546
6.96299 3.32470 10.77622 -0.530078 -0.006218 -1.032352
9.42807 5.25258 0.75425 -0.064441 2.063500 -0.537386
7.00058 5.67530 5.75405 -1.458891 -0.945204 1.289324
8.77276 7.72168 2.30795 0.532625 1.406135 0.851486
6.13846 7.82293 3.74975 4.015212 1.081316 0.885333
9.69361 5.79281 7.28105 0.450176 -1.922160 -0.438724
7.27025 5.83602 12.22192 -4.293632 2.465318 1.327239
8.97946 8.15630 9.11864 0.352927 -0.576726 -0.095213
6.33920 8.31363 10.57669 1.979245 -2.109570 0.503022
3.71239 4.69316 2.24269 1.025722 0.036555 -1.341555
2.12101 2.10462 5.41132 -0.024876 1.052490 0.769502
4.19131 2.09920 1.34012 -1.110602 2.755680 0.314944
1.70127 4.65316 4.66458 -0.696044 -2.077178 -1.689213
2.05074 2.71263 2.82550 0.406330 0.389948 -0.919873
1.32063 0.43372 0.74649 -1.630702 -0.090460 1.255714
3.79338 5.24861 12.76341 -3.042713 -1.546887 -2.812254
4.28264 4.77042 8.85489 -0.171573 -0.917246 0.683981
2.35246 2.52566 11.91564 -0.540166 1.056168 -0.896555
4.82611 2.28790 7.65998 -0.525476 1.371654 1.619886
1.69400 4.72025 10.95711 0.704025 -0.245613 0.576439
2.71229 2.78516 9.28240 -0.115187 -0.323860 -0.521046
1.04478 9.79337 6.86522 -1.732200 0.689725 0.196857
3.78646 5.13132 6.15871 -1.238355 0.034637 -0.156542
4.09990 9.32861 1.91245 -0.016089 2.193150 -1.519238
2.34599 7.08586 5.07377 0.298991 1.965782 -0.575153
4.27293 6.82264 0.92913 -1.193861 2.541225 0.825126
1.57773 9.35402 4.32213 -0.888390 -0.157428 -1.635186
2.25895 7.66229 2.53630 -2.346063 -0.884581 -0.109015
4.69748 7.36858 3.38985 -0.831465 -0.645376 1.084505
0.92842 4.59009 0.52379 1.746114 -0.184484 -1.786963
4.13118 0.73856 12.82651 -0.389394 -0.295064 -0.089091
3.85610 9.72102 8.52375 0.526808 -1.622259 0.930150
2.04811 7.04441 12.05182 -0.621039 2.888429 -0.732699
4.09634 7.10419 7.80229 -0.147737 1.495018 0.465582
1.52411 9.71788 11.09680 0.183853 -1.096312 1.129878
2.25869 7.83406 9.51888 0.284834 0.121953 0.501560
4.86881 7.76384 10.23530 -0.920497 0.943116 -0.788862
1.28304 5.56886 7.00354 -0.267863 -0.018640 -0.072583
3.42308 9.94884 5.90728 3.687169 -0.642201 1.078406
9.07326 4.73303 2.23391 -0.907032 -1.329692 -0.085482
6.91280 2.18224 5.32244 1.290311 -1.446443 1.494530
9.25771 2.16905 1.41431 -0.977575 1.570197 0.187316
6.73980 4.66182 4.51527 -0.758128 -0.662079 0.525069
7.00521 3.02886 2.72132 0.724510 -0.744422 -1.463102
6.28752 0.72706 0.78900 2.876569 -0.792927 -3.098139
8.72972 5.50777 12.64550 2.693891 -0.172005 2.025801
9.43681 4.63334 8.36686 0.436728 1.769634 -0.157791
7.72811 2.57782 12.00803 0.713690 0.671284 -0.209590
9.34069 2.17612 7.49646 0.522814 -0.141382 -0.388942
7.03209 4.95606 10.91924 -0.388162 -1.000222 -0.885257
7.65365 2.91307 9.34605 -0.057167 0.070994 0.110637
0.24025 2.67743 10.11049 -1.030725 -1.169462 0.235053
6.00896 9.88792 6.76817 -1.993225 -0.262535 1.460925
8.51646 5.48838 6.22350 0.888179 0.260981 -1.081957
9.01696 9.39206 2.01596 0.016066 -1.957571 0.906167
6.52588 7.10222 5.20520 0.155897 1.300079 -1.109383
9.43982 6.87137 1.09504 -0.215154 0.127219 -0.735841
6.40533 9.46908 4.07804 -0.340814 -1.693394 0.170303
7.16869 7.38950 2.44269 -0.894236 0.633915 1.506731
5.82342 4.91430 0.30656 1.698734 -0.243464 -0.792819
8.24746 9.57183 -0.38278 -0.860202 0.477234 -1.589347
9.18858 9.65684 8.53927 0.072688 0.175560 -0.269296
6.94681 7.45694 11.84354 0.193831 -1.302447 0.291490
9.46031 7.19183 7.89795 -0.594543 2.639533 1.527173
6.36359 9.86470 11.01659 0.836738 0.477694 0.831786
7.39553 7.98062 9.32970 -1.269827 0.293683 0.747884
9.82281 7.82276 10.51951 -0.534681 0.613430 -1.095271
6.13129 5.42525 7.17985 0.566026 0.053381 -1.073574
8.46704 9.79412 5.72816 -1.115458 0.360204 0.726981
4.50794 2.55718 4.02582 2.004225 1.290978 0.138737
5.26783 2.69540 10.64517 -1.873941 1.963276 -0.032446
9.66253 2.69588 4.14961 -1.086878 1.459108 -1.981223
9.73453 7.38527 3.92544 -2.152479 1.897959 -0.575966
4.69637 1.51159 3.84371 -0.055447 -0.952882 -0.027233
4.21416 2.65178 5.07835 -0.561300 0.344541 -0.436539
5.28616 1.63050 10.68148 -0.017586 -0.960438 0.045419
4.66686 3.05660 11.56717 0.700109 -0.349875 -1.420068
9.81726 1.65208 3.99736 -0.027754 -1.341937 -0.023182
9.24063 2.84134 5.12310 -0.402275 0.298705 0.582283
-0.13418 6.13596 4.19802 -0.359431 -1.065687 0.424997
9.24121 7.97222 4.81171 0.789010 -1.197956 -1.400584
-----------------------------------------------------------------------------------
total drift: -0.011939 0.039080 0.015245
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -781.0332693524 eV
energy without entropy= -781.0410132996 energy(sigma->0) = -781.03585067
d Force =-0.7872529E-01[-0.139E+02, 0.137E+02] d Energy = 0.1533553E+00-0.232E+00
d Force =-0.8161043E+02[-0.116E+03,-0.471E+02] d Ewald =-0.9294154E+02 0.113E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 737774777 150228 0
maximum distance moved by ions : 0.16E-01
--------------------------------------- Ionic step 234 -------------------------------------------
RANDOM_SEED = 737774777 150870 0
--------------------------------------- Ionic step 235 -------------------------------------------
RANDOM_SEED = 737774777 151512 0
--------------------------------------- Ionic step 236 -------------------------------------------
RANDOM_SEED = 737774777 152154 0
--------------------------------------- Ionic step 237 -------------------------------------------
RANDOM_SEED = 737774777 152796 0
--------------------------------------- Ionic step 238 -------------------------------------------
RANDOM_SEED = 737774777 153438 0
--------------------------------------- Ionic step 239 -------------------------------------------
RANDOM_SEED = 737774777 154080 0
--------------------------------------- Ionic step 240 -------------------------------------------
RANDOM_SEED = 737774777 154722 0
--------------------------------------- Ionic step 241 -------------------------------------------
RANDOM_SEED = 737774777 155364 0
--------------------------------------- Ionic step 242 -------------------------------------------
RANDOM_SEED = 737774777 156006 0
--------------------------------------- Ionic step 243 -------------------------------------------
--------------------------------------------
Iteration 243( 1) number of electron 511.9999727 magnetization
--------------------------------------------
Iteration 243( 2) number of electron 511.9999727 magnetization
--------------------------------------------
Iteration 243( 3) number of electron 511.9999727 magnetization
--------------------------------------------
Iteration 243( 4) number of electron 512.0000336 magnetization
--------------------------------------------
Iteration 243( 5) number of electron 512.0000334 magnetization
--------------------------------------------
Iteration 243( 6) number of electron 512.0000335 magnetization
--------------------------------------------
Iteration 243( 7) number of electron 512.0000335 magnetization
--------------------------------------------
Iteration 243( 8) number of electron 512.0000334 magnetization
--------------------------------------------
Iteration 243( 9) number of electron 512.0000335 magnetization
--------------------------------------------
Iteration 243( 10) number of electron 512.0000334 magnetization
--------------------------------------------
Iteration 243( 11) number of electron 512.0000335 magnetization
--------------------------------------------
Iteration 243( 12) number of electron 512.0000334 magnetization
--------------------------------------------
Iteration 243( 13) number of electron 512.0000334 magnetization