./iterations/neb0_image09_iter60_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 16:21:09
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
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 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.610- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.351 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.316 0.599 0.614- 39 1.62 94 1.63 51 1.64 99 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.539- 57 1.61 51 1.61 59 1.63 55 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.815 0.658 0.654- 92 1.64 97 1.64 82 1.67 62 1.68
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.543 0.219 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.625 0.484 0.722- 95 1.64 100 1.66 92 1.66 101 1.66
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.306 0.189 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.353 0.443 0.595- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.150 0.075 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.372 0.688 0.560- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.944 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.180 0.869 0.520- 14 1.63 12 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.933 0.546 0.677- 29 1.68 24 1.68
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.201 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.431 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.438 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.667 0.100 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.149 0.663- 30 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.822 0.720 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.883 0.979 0.594- 17 1.66 28 1.72
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.69
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.672 0.573 0.665- 24 1.64 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.673- 117 0.97 10 1.63
95 0.562 0.337 0.701- 30 1.61 31 1.64
96 0.544 0.278 0.588- 110 0.98 30 1.65
97 0.833 0.784 0.700- 112 0.97 24 1.64
98 0.121 0.366 0.672- 113 0.98 29 1.62
99 0.157 0.651 0.621- 114 0.98 10 1.64
100 0.759 0.435 0.761- 115 0.97 31 1.66
101 0.524 0.570 0.766- 116 0.97 31 1.66
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.613 0.233 0.564- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.771 0.861 0.696- 97 0.97
113 0.146 0.269 0.673- 98 0.98
114 0.106 0.619 0.655- 99 0.98
115 0.830 0.503 0.767- 100 0.97
116 0.552 0.558 0.806- 101 0.97
117 0.371 0.681 0.703- 94 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.303785020 0.089941720 0.609509660
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340502460 0.351004140 0.537227090
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.316029120 0.598732070 0.613790340
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338870960 0.842112620 0.538587770
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811416970 0.123081140 0.617097940
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831561480 0.353949620 0.536193310
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814742170 0.658346810 0.653562710
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834121200 0.856535590 0.545389130
0.964035420 0.389417910 0.650592760
0.543214970 0.218983430 0.653496810
0.625311720 0.483919610 0.722102070
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306480230 0.189236550 0.552985750
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353013140 0.442764830 0.595328020
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191312820 0.406150650 0.514586980
0.260968990 0.073721060 0.356579720
0.150437720 0.075390580 0.636867680
0.007642540 0.148162020 0.336411780
0.895827900 0.232336410 0.657916250
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.372150390 0.688357530 0.559501520
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372080840 0.944113090 0.591842910
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180185210 0.868780780 0.519957420
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.932648960 0.545871700 0.677350980
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780543180 0.200866230 0.556124240
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914401310 0.430663230 0.586282180
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699668100 0.437513130 0.514755270
0.752439570 0.100971920 0.360115750
0.667039590 0.099697110 0.652380140
0.501895550 0.189427200 0.338209490
0.393859610 0.148625810 0.663438800
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822105890 0.719533590 0.587266470
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.883188180 0.979006950 0.593959120
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687034920 0.908906760 0.519557030
0.769855280 0.625497020 0.360065400
0.672305090 0.573375970 0.665198540
0.513820880 0.684917630 0.334504850
0.399357900 0.618615410 0.673319950
0.561881390 0.337208980 0.700778730
0.543531270 0.278287320 0.587550830
0.833482630 0.784051600 0.699607820
0.120911760 0.366098010 0.671678120
0.157156750 0.650510330 0.621298260
0.758867830 0.434745190 0.760833500
0.523926370 0.570044290 0.766234260
0.096791500 0.115537260 0.107740110
0.193364540 0.301292740 0.073019520
0.089579700 0.615576420 0.110035070
0.203678490 0.791602890 0.071338170
0.585996230 0.087408040 0.108517420
0.682739690 0.267541050 0.072060390
0.586266540 0.587110340 0.108789430
0.688228400 0.765275110 0.071383700
0.613032400 0.233154740 0.563559480
0.081021450 0.018229650 0.618334190
0.770964280 0.861352080 0.696070630
0.145979680 0.268712860 0.672696080
0.105560750 0.618508730 0.654571960
0.829940040 0.503138650 0.766735830
0.551917530 0.557955680 0.805580930
0.371480770 0.681417610 0.703212470
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
----------------------------------------------------------------------------------------
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)
0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000
Length of vectors
0.051311944 0.051311944 0.042684551
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
0.051312 0.000000 0.000000 1.000000
0.000000 0.051312 0.000000 1.000000
0.051312 0.051312 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339
number of dos NEDOS = 301 number of ions NIONS = 117
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 276480
max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355
dimension x,y,z NGX = 48 NGY = 48 NGZ = 120
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240
support grid NGXF= 96 NGYF= 96 NGZF= 240
ions per type = 31 70 16
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 a.u.
SYSTEM = No title
POSCAR = No title
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. 15.89 15.89 38.20*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T 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 = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.217E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 560.0000 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
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 = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.01 128.30
Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530
Thomas-Fermi vector in A = 2.167957
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
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
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser 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
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
--------------------------------------------------------------------------------------------------------
Static calculation
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
real space projection 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 : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05131194 0.00000000 0.00000000 0.250
0.00000000 0.05131194 0.00000000 0.250
0.05131194 0.05131194 0.00000000 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)
0.12179140 0.13152380 0.38629400
0.36746055 0.12542235 0.30742974
0.30378502 0.08994172 0.60950966
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34050246 0.35100414 0.53722709
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31602912 0.59873207 0.61379034
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33887096 0.84211262 0.53858777
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81141697 0.12308114 0.61709794
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83156148 0.35394962 0.53619331
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81474217 0.65834681 0.65356271
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83412120 0.85653559 0.54538913
0.96403542 0.38941791 0.65059276
0.54321497 0.21898343 0.65349681
0.62531172 0.48391961 0.72210207
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30648023 0.18923655 0.55298575
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35301314 0.44276483 0.59532802
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19131282 0.40615065 0.51458698
0.26096899 0.07372106 0.35657972
0.15043772 0.07539058 0.63686768
0.00764254 0.14816202 0.33641178
0.89582790 0.23233641 0.65791625
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37215039 0.68835753 0.55950152
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37208084 0.94411309 0.59184291
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18018521 0.86878078 0.51995742
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93264896 0.54587170 0.67735098
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78054318 0.20086623 0.55612424
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91440131 0.43066323 0.58628218
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69966810 0.43751313 0.51475527
0.75243957 0.10097192 0.36011575
0.66703959 0.09969711 0.65238014
0.50189555 0.18942720 0.33820949
0.39385961 0.14862581 0.66343880
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82210589 0.71953359 0.58726647
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88318818 0.97900695 0.59395912
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68703492 0.90890676 0.51955703
0.76985528 0.62549702 0.36006540
0.67230509 0.57337597 0.66519854
0.51382088 0.68491763 0.33450485
0.39935790 0.61861541 0.67331995
0.56188139 0.33720898 0.70077873
0.54353127 0.27828732 0.58755083
0.83348263 0.78405160 0.69960782
0.12091176 0.36609801 0.67167812
0.15715675 0.65051033 0.62129826
0.75886783 0.43474519 0.76083350
0.52392637 0.57004429 0.76623426
0.09679150 0.11553726 0.10774011
0.19336454 0.30129274 0.07301952
0.08957970 0.61557642 0.11003507
0.20367849 0.79160289 0.07133817
0.58599623 0.08740804 0.10851742
0.68273969 0.26754105 0.07206039
0.58626654 0.58711034 0.10878943
0.68822840 0.76527511 0.07138370
0.61303240 0.23315474 0.56355948
0.08102145 0.01822965 0.61833419
0.77096428 0.86135208 0.69607063
0.14597968 0.26871286 0.67269608
0.10556075 0.61850873 0.65457196
0.82994004 0.50313865 0.76673583
0.55191753 0.55795568 0.80558093
0.37148077 0.68141761 0.70321247
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96017845 0.87642090 14.27939727
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31796493 3.42029666 12.58598435
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.07948887 5.83423688 14.37968367
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30206707 8.20581485 12.61786193
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90670661 1.19934201 14.45717307
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10300116 3.44899836 12.56176528
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93910842 6.41514199 15.31145803
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12794389 8.34635688 12.77720201
9.39386962 3.79461273 15.24187899
5.29326050 2.13384462 15.30991415
6.09323750 4.71546753 16.91717622
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98644143 1.84398150 12.95517320
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.43987300 4.31444219 13.94715435
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86421334 3.95766190 12.05557910
2.54296535 0.71836160 8.35383557
1.46591328 0.73462994 14.92033221
0.07447136 1.44373813 7.88134753
8.72923372 2.26396033 15.41345137
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.62635249 6.70757605 13.10782257
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62567477 9.19974007 13.86550631
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75578235 8.46567793 12.18139605
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.08802991 5.31914852 15.86876201
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60586252 1.95730482 13.02870073
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.91021897 4.19652033 13.73523130
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81778986 4.26326794 12.05952174
7.33201195 0.98390270 8.43667655
6.49984722 0.97148054 15.28375316
4.89063085 1.84583925 7.92346370
3.83789407 1.44825745 15.54283191
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01086287 7.01136555 13.75829093
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60606825 9.53975700 13.91508420
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69468811 8.85667832 12.17201584
7.50171620 6.09504312 8.43549697
6.55115593 5.58715893 15.58405853
5.00683508 6.67405656 7.83667258
3.89147117 6.02798651 15.77432433
5.47515207 3.28587221 16.41761984
5.29634262 2.71172070 13.76495283
8.12172146 7.64004969 16.39018813
1.17820288 3.56737616 15.73586006
1.53138566 6.33878082 14.55557682
7.39465097 4.23629625 17.82456377
5.10530621 5.55469398 17.95109105
0.94316735 1.12583203 2.52410082
1.88420595 2.93589287 1.71067795
0.87289326 5.99837362 2.57786641
1.98470838 7.71363187 1.67128782
5.71013478 0.85173191 2.54231139
6.65283402 2.60700560 1.68820776
5.71276877 5.72099103 2.54868395
6.70631776 7.45708556 1.67235448
5.97358388 2.27193440 13.20289116
0.78949894 0.17763554 14.48613554
7.51252265 8.39329030 16.30731998
1.42247272 2.61842410 15.75970850
1.02861773 6.02694699 15.33510242
8.08720133 4.90274401 17.96284167
5.37806103 5.43689869 18.87289224
3.61982750 6.63995125 16.47463672
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
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 64 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 160 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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 1357 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236436E+04 (-0.2386315E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.49278454
-Hartree energ DENC = -76261.19469808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91513703
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01296513
eigenvalues EBANDS = -1930.85005441
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.43605062 eV
energy without entropy = 4236.42308549 energy(sigma->0) = 4236.43172891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664238E+04 (-0.4564180E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.49278454
-Hartree energ DENC = -76261.19469808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91513703
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01042639
eigenvalues EBANDS = -6595.08508911
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.80152282 eV
energy without entropy = -427.81194921 energy(sigma->0) = -427.80499829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151351E+03 (-0.5129655E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.49278454
-Hartree energ DENC = -76261.19469808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91513703
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18911665
eigenvalues EBANDS = -7110.39891080
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.93665426 eV
energy without entropy = -943.12577091 energy(sigma->0) = -942.99969314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1229609E+02 (-0.1225094E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.49278454
-Hartree energ DENC = -76261.19469808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91513703
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19327746
eigenvalues EBANDS = -7122.69916107
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.23274371 eV
energy without entropy = -955.42602118 energy(sigma->0) = -955.29716953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4043109E+00 (-0.4037764E+00)
number of electron 560.0000448 magnetization
augmentation part 51.8796407 magnetization
Broyden mixing:
rms(total) = 0.81250E+01 rms(broyden)= 0.81194E+01
rms(prec ) = 0.84375E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.49278454
-Hartree energ DENC = -76261.19469808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91513703
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19308139
eigenvalues EBANDS = -7123.10327590
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.63705461 eV
energy without entropy = -955.83013600 energy(sigma->0) = -955.70141507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1079925E+03 (-0.4714192E+02)
number of electron 560.0000375 magnetization
augmentation part 42.2399191 magnetization
Broyden mixing:
rms(total) = 0.37628E+01 rms(broyden)= 0.37605E+01
rms(prec ) = 0.37963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
1.1338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.49278454
-Hartree energ DENC = -77586.07609360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.76877442
PAW double counting = 45904.31265745 -45507.67712412
entropy T*S EENTRO = 0.06590167
eigenvalues EBANDS = -5750.24862381
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.64455247 eV
energy without entropy = -847.71045414 energy(sigma->0) = -847.66651969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5652878E+00 (-0.1468613E+01)
number of electron 560.0000373 magnetization
augmentation part 41.5571363 magnetization
Broyden mixing:
rms(total) = 0.14765E+01 rms(broyden)= 0.14763E+01
rms(prec ) = 0.15068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
1.2841 1.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.49278454
-Hartree energ DENC = -77804.90533390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.91413780
PAW double counting = 65525.88168427 -65128.92379400
entropy T*S EENTRO = 0.10717974
eigenvalues EBANDS = -5542.36309409
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07926466 eV
energy without entropy = -847.18644439 energy(sigma->0) = -847.11499124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.3434246E+00 (-0.1734311E+00)
number of electron 560.0000376 magnetization
augmentation part 41.7726470 magnetization
Broyden mixing:
rms(total) = 0.60572E+00 rms(broyden)= 0.60564E+00
rms(prec ) = 0.62434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
1.0728 1.0728 2.3597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.49278454
-Hartree energ DENC = -77919.94450215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.95471068
PAW double counting = 75853.60835714 -75456.67875643
entropy T*S EENTRO = 0.05229623
eigenvalues EBANDS = -5430.93790104
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73584004 eV
energy without entropy = -846.78813627 energy(sigma->0) = -846.75327212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.9069382E-01 (-0.6736830E-01)
number of electron 560.0000376 magnetization
augmentation part 41.7023347 magnetization
Broyden mixing:
rms(total) = 0.14907E+00 rms(broyden)= 0.14878E+00
rms(prec ) = 0.16468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3920
2.4583 1.1298 1.1298 0.8501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.49278454
-Hartree energ DENC = -78039.62496240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.20701757
PAW double counting = 83007.30457012 -82610.93588482
entropy T*S EENTRO = 0.07838565
eigenvalues EBANDS = -5315.88422787
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64514622 eV
energy without entropy = -846.72353187 energy(sigma->0) = -846.67127477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.9195388E-02 (-0.1780219E-01)
number of electron 560.0000376 magnetization
augmentation part 41.6704480 magnetization
Broyden mixing:
rms(total) = 0.14741E+00 rms(broyden)= 0.14671E+00
rms(prec ) = 0.16938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2360
2.4857 1.2935 1.0505 0.8923 0.4579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.49278454
-Hartree energ DENC = -78064.98037144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07862243
PAW double counting = 83191.24783444 -82794.88622569
entropy T*S EENTRO = 0.10824320
eigenvalues EBANDS = -5291.41400930
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63595083 eV
energy without entropy = -846.74419403 energy(sigma->0) = -846.67203189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) : 0.3637893E-01 (-0.8253931E-02)
number of electron 560.0000375 magnetization
augmentation part 41.6638513 magnetization
Broyden mixing:
rms(total) = 0.10862E+00 rms(broyden)= 0.10796E+00
rms(prec ) = 0.12178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1429
2.5302 1.2372 1.0948 0.8170 0.8170 0.3612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.49278454
-Hartree energ DENC = -78076.06168444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27037215
PAW double counting = 83084.42387209 -82688.02711179
entropy T*S EENTRO = 0.13252694
eigenvalues EBANDS = -5280.54750237
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59957189 eV
energy without entropy = -846.73209883 energy(sigma->0) = -846.64374754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3723
total energy-change (2. order) :-0.2925972E-02 (-0.7659203E-02)
number of electron 560.0000376 magnetization
augmentation part 41.6690116 magnetization
Broyden mixing:
rms(total) = 0.77357E-01 rms(broyden)= 0.76824E-01
rms(prec ) = 0.99167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1523
2.5427 1.7275 0.9964 0.9964 1.0120 0.3956 0.3956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.49278454
-Hartree energ DENC = -78085.82357342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37068659
PAW double counting = 83077.90637603 -82681.48248559
entropy T*S EENTRO = 0.13081230
eigenvalues EBANDS = -5270.91426931
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60249787 eV
energy without entropy = -846.73331016 energy(sigma->0) = -846.64610197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.1110788E-01 (-0.1296507E-01)
number of electron 560.0000374 magnetization
augmentation part 41.6712602 magnetization
Broyden mixing:
rms(total) = 0.91918E-01 rms(broyden)= 0.91272E-01
rms(prec ) = 0.11063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0401
2.5673 1.4938 1.0700 1.0700 1.0641 0.4053 0.4053 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.49278454
-Hartree energ DENC = -78098.66192964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51559217
PAW double counting = 82765.10375654 -82368.61318262
entropy T*S EENTRO = 0.13919945
eigenvalues EBANDS = -5258.28478141
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59138999 eV
energy without entropy = -846.73058943 energy(sigma->0) = -846.63778980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3606
total energy-change (2. order) : 0.8196752E-02 (-0.4855337E-02)
number of electron 560.0000375 magnetization
augmentation part 41.6686517 magnetization
Broyden mixing:
rms(total) = 0.41094E-01 rms(broyden)= 0.40448E-01
rms(prec ) = 0.55926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0879
2.5211 2.2323 0.9507 0.9507 1.0051 1.0051 0.4439 0.4439 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.49278454
-Hartree energ DENC = -78103.41548018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55519894
PAW double counting = 82789.28571887 -82392.79271053
entropy T*S EENTRO = 0.14169439
eigenvalues EBANDS = -5253.56757025
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58319323 eV
energy without entropy = -846.72488762 energy(sigma->0) = -846.63042470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.9663802E-03 (-0.4329360E-02)
number of electron 560.0000374 magnetization
augmentation part 41.6679579 magnetization
Broyden mixing:
rms(total) = 0.50756E-01 rms(broyden)= 0.50345E-01
rms(prec ) = 0.67655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0670
2.5143 2.3120 1.0176 1.0176 1.0181 1.0181 0.6342 0.4584 0.4584 0.2216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.49278454
-Hartree energ DENC = -78119.24219108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66781240
PAW double counting = 82536.53540397 -82139.98801320
entropy T*S EENTRO = 0.14704704
eigenvalues EBANDS = -5237.91224152
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58222685 eV
energy without entropy = -846.72927390 energy(sigma->0) = -846.63124254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.3559926E-02 (-0.1090214E-02)
number of electron 560.0000375 magnetization
augmentation part 41.6647587 magnetization
Broyden mixing:
rms(total) = 0.23211E-01 rms(broyden)= 0.23136E-01
rms(prec ) = 0.32825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0904
2.5953 2.4669 1.1929 1.1929 1.0486 1.0486 0.6659 0.6659 0.4470 0.4470
0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.49278454
-Hartree energ DENC = -78126.72827824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71300519
PAW double counting = 82496.36656657 -82099.80573151
entropy T*S EENTRO = 0.14689594
eigenvalues EBANDS = -5230.48108041
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57866693 eV
energy without entropy = -846.72556287 energy(sigma->0) = -846.62763224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.7886963E-03 (-0.3408369E-03)
number of electron 560.0000375 magnetization
augmentation part 41.6659311 magnetization
Broyden mixing:
rms(total) = 0.14737E-01 rms(broyden)= 0.14689E-01
rms(prec ) = 0.21926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1009
2.7751 2.5355 1.2124 1.2124 1.0971 1.0971 0.7551 0.7551 0.6383 0.4546
0.4546 0.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.49278454
-Hartree energ DENC = -78136.39329654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74737927
PAW double counting = 82468.53001447 -82071.95042417
entropy T*S EENTRO = 0.14795341
eigenvalues EBANDS = -5220.87103759
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57945563 eV
energy without entropy = -846.72740904 energy(sigma->0) = -846.62877343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1900744E-02 (-0.1783871E-03)
number of electron 560.0000375 magnetization
augmentation part 41.6669652 magnetization
Broyden mixing:
rms(total) = 0.86032E-02 rms(broyden)= 0.85342E-02
rms(prec ) = 0.13315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1549
3.2072 2.5601 1.3325 1.3325 1.3674 1.1057 0.7692 0.7692 0.7203 0.7203
0.4528 0.4528 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.49278454
-Hartree energ DENC = -78145.28130862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77411111
PAW double counting = 82452.88202470 -82056.29146524
entropy T*S EENTRO = 0.14975754
eigenvalues EBANDS = -5212.02443138
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58135637 eV
energy without entropy = -846.73111391 energy(sigma->0) = -846.63127555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3826691E-02 (-0.1544004E-03)
number of electron 560.0000375 magnetization
augmentation part 41.6668704 magnetization
Broyden mixing:
rms(total) = 0.77201E-02 rms(broyden)= 0.76992E-02
rms(prec ) = 0.10416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1784
3.7466 2.5747 1.8574 1.2400 1.2400 1.0419 0.8347 0.8347 0.7326 0.7326
0.4529 0.4529 0.5326 0.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.49278454
-Hartree energ DENC = -78154.46991808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80076701
PAW double counting = 82463.91314946 -82067.31950156
entropy T*S EENTRO = 0.15055625
eigenvalues EBANDS = -5202.87019167
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58518306 eV
energy without entropy = -846.73573931 energy(sigma->0) = -846.63536848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2365780E-02 (-0.7765709E-04)
number of electron 560.0000375 magnetization
augmentation part 41.6664167 magnetization
Broyden mixing:
rms(total) = 0.55495E-02 rms(broyden)= 0.55247E-02
rms(prec ) = 0.69530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
3.8841 2.5909 2.0458 1.1323 1.1323 1.0449 1.0191 1.0191 0.7312 0.7312
0.2233 0.4540 0.4540 0.5663 0.5275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.49278454
-Hartree energ DENC = -78159.14784961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81385142
PAW double counting = 82482.52605683 -82085.93396852
entropy T*S EENTRO = 0.15078694
eigenvalues EBANDS = -5198.20638142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58754884 eV
energy without entropy = -846.73833578 energy(sigma->0) = -846.63781115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1430191E-02 (-0.2421874E-04)
number of electron 560.0000375 magnetization
augmentation part 41.6656807 magnetization
Broyden mixing:
rms(total) = 0.43076E-02 rms(broyden)= 0.43004E-02
rms(prec ) = 0.56045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2171
4.3294 2.6111 2.0306 1.3427 1.3427 1.0748 1.0748 1.1306 0.7744 0.7744
0.7236 0.4538 0.4538 0.5670 0.5670 0.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.49278454
-Hartree energ DENC = -78161.46366846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82000847
PAW double counting = 82498.35986959 -82101.77081559
entropy T*S EENTRO = 0.15094948
eigenvalues EBANDS = -5195.89527805
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58897903 eV
energy without entropy = -846.73992851 energy(sigma->0) = -846.63929552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1824697E-02 (-0.1888264E-04)
number of electron 560.0000375 magnetization
augmentation part 41.6652919 magnetization
Broyden mixing:
rms(total) = 0.21933E-02 rms(broyden)= 0.21795E-02
rms(prec ) = 0.29391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3140
5.6783 2.6542 2.4351 1.6184 1.1532 1.1532 1.0165 1.0165 0.9712 0.9712
0.7225 0.7225 0.2233 0.4538 0.4538 0.5475 0.5475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.49278454
-Hartree energ DENC = -78164.29526894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82569706
PAW double counting = 82510.77013201 -82114.18368873
entropy T*S EENTRO = 0.15115856
eigenvalues EBANDS = -5193.06878922
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59080373 eV
energy without entropy = -846.74196229 energy(sigma->0) = -846.64118991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2769
total energy-change (2. order) :-0.9650686E-03 (-0.6811237E-05)
number of electron 560.0000375 magnetization
augmentation part 41.6652579 magnetization
Broyden mixing:
rms(total) = 0.15880E-02 rms(broyden)= 0.15866E-02
rms(prec ) = 0.19226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3447
6.2240 2.7976 2.5602 1.3918 1.3918 1.3419 1.0468 1.0468 1.0984 0.7444
0.7444 0.7875 0.7875 0.2233 0.4538 0.4538 0.5552 0.5552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.49278454
-Hartree energ DENC = -78165.98735082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82745236
PAW double counting = 82518.16288986 -82121.57795653
entropy T*S EENTRO = 0.15109651
eigenvalues EBANDS = -5191.37785571
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59176880 eV
energy without entropy = -846.74286530 energy(sigma->0) = -846.64213430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) :-0.3404808E-03 (-0.3518973E-05)
number of electron 560.0000375 magnetization
augmentation part 41.6653959 magnetization
Broyden mixing:
rms(total) = 0.12192E-02 rms(broyden)= 0.12147E-02
rms(prec ) = 0.15471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3727
6.7556 2.9200 2.5442 1.5482 1.4555 1.4555 1.0563 1.0563 1.0628 0.7519
0.7519 0.8515 0.8515 0.7836 0.2233 0.4538 0.4538 0.5527 0.5527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.49278454
-Hartree energ DENC = -78166.34659537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82571381
PAW double counting = 82519.48152178 -82122.89710304
entropy T*S EENTRO = 0.15105753
eigenvalues EBANDS = -5191.01665952
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59210928 eV
energy without entropy = -846.74316681 energy(sigma->0) = -846.64246179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2194501E-03 (-0.8376024E-06)
number of electron 560.0000375 magnetization
augmentation part 41.6654083 magnetization
Broyden mixing:
rms(total) = 0.60753E-03 rms(broyden)= 0.60579E-03
rms(prec ) = 0.79079E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4190
7.3334 2.9483 2.4212 2.4212 1.3240 1.3240 1.0370 1.0370 1.0045 1.0045
1.0066 1.0066 0.7598 0.7598 0.7517 0.2233 0.4538 0.4538 0.5548 0.5548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.49278454
-Hartree energ DENC = -78166.52758525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82498146
PAW double counting = 82517.24208841 -82120.65763376
entropy T*S EENTRO = 0.15100671
eigenvalues EBANDS = -5190.83514182
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59232873 eV
energy without entropy = -846.74333544 energy(sigma->0) = -846.64266430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1262644E-03 (-0.6557501E-06)
number of electron 560.0000375 magnetization
augmentation part 41.6654154 magnetization
Broyden mixing:
rms(total) = 0.35013E-03 rms(broyden)= 0.34627E-03
rms(prec ) = 0.46073E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4650
7.7360 3.3878 2.5438 2.1151 2.1151 1.2333 1.2333 1.0219 1.0219 1.0595
1.0595 0.8817 0.8817 0.7511 0.7511 0.2233 0.7313 0.4538 0.4538 0.5546
0.5546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.49278454
-Hartree energ DENC = -78166.63177047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82483827
PAW double counting = 82514.73274497 -82118.14794044
entropy T*S EENTRO = 0.15095370
eigenvalues EBANDS = -5190.73123655
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59245499 eV
energy without entropy = -846.74340869 energy(sigma->0) = -846.64277289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.6474473E-04 (-0.4544724E-06)
number of electron 560.0000375 magnetization
augmentation part 41.6654355 magnetization
Broyden mixing:
rms(total) = 0.25367E-03 rms(broyden)= 0.25212E-03
rms(prec ) = 0.34363E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4936
7.8600 3.9248 2.6556 2.2703 2.2665 1.3162 1.3162 1.0680 1.0680 1.0354
1.0354 0.8944 0.8944 0.7577 0.7577 0.2233 0.7481 0.7481 0.4538 0.4538
0.5552 0.5552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.49278454
-Hartree energ DENC = -78166.63065221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82448986
PAW double counting = 82515.05727260 -82118.47242592
entropy T*S EENTRO = 0.15086836
eigenvalues EBANDS = -5190.73202796
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59251974 eV
energy without entropy = -846.74338809 energy(sigma->0) = -846.64280919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1842195E-04 (-0.3525801E-06)
number of electron 560.0000375 magnetization
augmentation part 41.6654360 magnetization
Broyden mixing:
rms(total) = 0.19986E-03 rms(broyden)= 0.19932E-03
rms(prec ) = 0.22993E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
7.8613 4.1644 2.6250 2.5095 2.1639 1.3380 1.3380 1.0741 1.0741 1.0270
1.0270 0.9141 0.9141 0.7528 0.7528 0.2233 0.4538 0.4538 0.6940 0.6940
0.5558 0.5558 0.6078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.49278454
-Hartree energ DENC = -78166.62720958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82463295
PAW double counting = 82514.59272130 -82118.00774745
entropy T*S EENTRO = 0.15085363
eigenvalues EBANDS = -5190.73574453
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59253816 eV
energy without entropy = -846.74339179 energy(sigma->0) = -846.64282270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3861802E-05 (-0.9553760E-07)
number of electron 560.0000375 magnetization
augmentation part 41.6654360 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.49278454
-Hartree energ DENC = -78166.61987978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82469130
PAW double counting = 82514.40157425 -82117.81656974
entropy T*S EENTRO = 0.15083922
eigenvalues EBANDS = -5190.74315279
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59254202 eV
energy without entropy = -846.74338124 energy(sigma->0) = -846.64282176
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -90.0961 2 -90.1120 3 -90.1473 4 -89.9243 5 -89.9662
6 -90.1083 7 -90.2694 8 -90.0478 9 -90.0664 10 -89.6266
11 -89.9237 12 -90.2224 13 -90.1058 14 -90.0072 15 -90.2166
16 -90.0739 17 -90.9467 18 -89.9281 19 -90.1804 20 -90.0783
21 -90.2408 22 -90.0107 23 -90.0011 24 -90.5219 25 -89.9290
26 -90.3310 27 -90.0894 28 -91.0690 29 -90.6369 30 -90.3895
31 -90.1507 32 -75.4786 33 -76.0876 34 -75.9878 35 -76.0297
36 -76.4726 37 -75.9478 38 -75.9822 39 -75.6511 40 -75.9904
41 -76.1215 42 -76.0115 43 -75.7436 44 -75.9735 45 -76.2522
46 -75.9496 47 -76.4753 48 -75.4612 49 -75.9349 50 -75.9418
51 -75.8285 52 -76.4592 53 -76.0636 54 -75.9992 55 -76.1189
56 -75.9977 57 -76.0813 58 -76.0074 59 -76.1610 60 -75.9420
61 -75.9147 62 -76.3335 63 -75.4676 64 -76.2547 65 -75.9511
66 -76.7000 67 -76.5057 68 -76.1979 69 -75.9530 70 -76.3686
71 -76.0113 72 -76.1878 73 -76.0044 74 -76.3298 75 -76.0132
76 -76.4951 77 -76.0625 78 -76.1949 79 -75.4657 80 -75.8725
81 -75.9325 82 -76.3781 83 -76.5105 84 -75.9861 85 -75.9815
86 -76.7077 87 -76.0210 88 -76.3217 89 -76.0170 90 -76.2324
91 -75.9498 92 -76.0112 93 -75.9608 94 -75.7694 95 -76.2507
96 -76.1917 97 -76.1341 98 -76.1332 99 -75.7439 100 -75.7896
101 -75.9407 102 -38.9582 103 -40.7032 104 -38.9713 105 -40.6819
106 -38.9405 107 -40.7306 108 -38.9588 109 -40.7365 110 -40.1919
111 -40.2293 112 -40.3978 113 -39.9983 114 -39.7672 115 -40.1199
116 -40.2970 117 -40.0446
E-fermi : -2.3089 XC(G=0): -6.1311 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1911 2.00000
2 -21.6819 2.00000
3 -21.6180 2.00000
4 -21.5239 2.00000
5 -21.4928 2.00000
6 -21.3742 2.00000
7 -21.3713 2.00000
8 -21.3496 2.00000
9 -21.3185 2.00000
10 -21.2779 2.00000
11 -21.2696 2.00000
12 -21.2526 2.00000
13 -21.1720 2.00000
14 -21.1122 2.00000
15 -21.0050 2.00000
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21 -20.7727 2.00000
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27 -20.4398 2.00000
28 -20.4024 2.00000
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35 -20.1553 2.00000
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58 -19.6501 2.00000
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60 -19.6388 2.00000
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99 -8.6155 2.00000
100 -8.5692 2.00000
101 -8.5377 2.00000
102 -8.5010 2.00000
103 -8.4064 2.00000
104 -8.3389 2.00000
105 -8.2904 2.00000
106 -8.2256 2.00000
107 -8.1525 2.00000
108 -8.1120 2.00000
109 -8.0287 2.00000
110 -8.0204 2.00000
111 -8.0074 2.00000
112 -7.9905 2.00000
113 -7.8990 2.00000
114 -7.8823 2.00000
115 -7.8708 2.00000
116 -7.8293 2.00000
117 -7.8178 2.00000
118 -7.8021 2.00000
119 -7.7456 2.00000
120 -7.7173 2.00000
121 -7.6924 2.00000
122 -7.6455 2.00000
123 -7.6412 2.00000
124 -7.6042 2.00000
125 -7.5547 2.00000
126 -7.5304 2.00000
127 -7.5090 2.00000
128 -7.4776 2.00000
129 -7.4593 2.00000
130 -7.4264 2.00000
131 -7.3999 2.00000
132 -7.3949 2.00000
133 -7.3420 2.00000
134 -7.3321 2.00000
135 -7.3306 2.00000
136 -7.2357 2.00000
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138 -7.1635 2.00000
139 -6.9569 2.00000
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143 -6.0554 2.00000
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145 -5.7421 2.00000
146 -5.6644 2.00000
147 -5.6568 2.00000
148 -5.5795 2.00000
149 -5.4949 2.00000
150 -5.4635 2.00000
151 -5.4184 2.00000
152 -5.4041 2.00000
153 -5.3823 2.00000
154 -5.3477 2.00000
155 -5.3327 2.00000
156 -5.2860 2.00000
157 -5.2694 2.00000
158 -5.2676 2.00000
159 -5.2425 2.00000
160 -5.2112 2.00000
161 -5.1849 2.00000
162 -5.1491 2.00000
163 -5.1346 2.00000
164 -5.1238 2.00000
165 -5.1071 2.00000
166 -5.0833 2.00000
167 -5.0287 2.00000
168 -4.9921 2.00000
169 -4.9579 2.00000
170 -4.9292 2.00000
171 -4.9047 2.00000
172 -4.8848 2.00000
173 -4.8765 2.00000
174 -4.8338 2.00000
175 -4.8242 2.00000
176 -4.8065 2.00000
177 -4.7812 2.00000
178 -4.7547 2.00000
179 -4.7080 2.00000
180 -4.6965 2.00000
181 -4.6670 2.00000
182 -4.6417 2.00000
183 -4.6349 2.00000
184 -4.6166 2.00000
185 -4.5811 2.00000
186 -4.5600 2.00000
187 -4.5437 2.00000
188 -4.5353 2.00000
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190 -4.5129 2.00000
191 -4.4905 2.00000
192 -4.4391 2.00000
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194 -4.4106 2.00000
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196 -4.3921 2.00000
197 -4.3438 2.00000
198 -4.3344 2.00000
199 -4.3261 2.00000
200 -4.2748 2.00000
201 -4.2446 2.00000
202 -4.2030 2.00000
203 -4.1788 2.00000
204 -4.1568 2.00000
205 -4.1418 2.00000
206 -4.1245 2.00000
207 -4.1092 2.00000
208 -4.0771 2.00000
209 -4.0604 2.00000
210 -4.0410 2.00000
211 -4.0318 2.00000
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213 -3.9727 2.00000
214 -3.9032 2.00000
215 -3.8806 2.00000
216 -3.8633 2.00000
217 -3.8369 2.00000
218 -3.8078 2.00000
219 -3.7793 2.00000
220 -3.7708 2.00000
221 -3.7606 2.00000
222 -3.7272 2.00000
223 -3.7047 2.00000
224 -3.6844 2.00000
225 -3.6573 2.00000
226 -3.6225 2.00000
227 -3.6105 2.00000
228 -3.5892 2.00000
229 -3.5814 2.00000
230 -3.5710 2.00000
231 -3.5593 2.00000
232 -3.5493 2.00000
233 -3.5368 2.00000
234 -3.4792 2.00000
235 -3.4723 2.00000
236 -3.4225 2.00000
237 -3.4086 2.00000
238 -3.4019 2.00000
239 -3.3766 2.00000
240 -3.3663 2.00000
241 -3.3585 2.00000
242 -3.3121 2.00000
243 -3.2962 2.00000
244 -3.2742 2.00000
245 -3.2450 2.00000
246 -3.2086 2.00000
247 -3.1867 2.00000
248 -3.1657 2.00000
249 -3.1542 2.00000
250 -3.1490 2.00000
251 -3.1219 2.00000
252 -3.0996 2.00000
253 -3.0803 2.00000
254 -3.0488 2.00000
255 -3.0196 2.00001
256 -3.0024 2.00001
257 -2.9950 2.00001
258 -2.9632 2.00004
259 -2.9601 2.00004
260 -2.9403 2.00008
261 -2.9303 2.00010
262 -2.8991 2.00025
263 -2.8829 2.00038
264 -2.8574 2.00073
265 -2.8497 2.00089
266 -2.8004 2.00279
267 -2.7543 2.00719
268 -2.7372 2.00986
269 -2.6939 2.02022
270 -2.6647 2.03050
271 -2.6587 2.03293
272 -2.6040 2.05747
273 -2.5541 2.07092
274 -2.5472 2.07056
275 -2.5065 2.04768
276 -2.4920 2.02793
277 -2.4599 1.95520
278 -2.4346 1.86464
279 -2.4077 1.73333
280 -2.3988 1.68204
281 2.7041 -0.00000
282 3.1083 0.00000
283 3.6558 0.00000
284 4.0541 0.00000
285 4.3636 0.00000
286 4.3819 0.00000
287 4.4711 0.00000
288 4.5819 0.00000
289 4.6696 0.00000
290 4.8626 0.00000
291 4.9962 0.00000
292 5.0782 0.00000
293 5.1043 0.00000
294 5.2572 0.00000
295 5.2959 0.00000
296 5.3485 0.00000
297 5.3951 0.00000
298 5.4524 0.00000
299 5.5156 0.00000
300 5.5579 0.00000
301 5.5797 0.00000
302 5.7423 0.00000
303 5.7881 0.00000
304 5.8285 0.00000
305 5.8924 0.00000
306 5.9589 0.00000
307 6.0310 0.00000
308 6.1295 0.00000
309 6.1524 0.00000
310 6.2358 0.00000
311 6.2436 0.00000
312 6.2766 0.00000
313 6.3320 0.00000
314 6.3807 0.00000
315 6.4291 0.00000
316 6.4382 0.00000
317 6.4730 0.00000
318 6.4993 0.00000
319 6.5475 0.00000
320 6.5701 0.00000
321 6.6156 0.00000
322 6.6259 0.00000
323 6.6412 0.00000
324 6.7080 0.00000
325 6.7284 0.00000
326 6.7822 0.00000
327 6.7947 0.00000
328 6.8223 0.00000
329 6.8571 0.00000
330 6.8944 0.00000
331 6.9204 0.00000
332 6.9456 0.00000
333 6.9580 0.00000
334 7.0057 0.00000
335 7.0223 0.00000
336 7.0733 0.00000
337 7.1045 0.00000
338 7.1220 0.00000
339 7.1351 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1718 2.00000
2 -21.7159 2.00000
3 -21.5857 2.00000
4 -21.5291 2.00000
5 -21.4596 2.00000
6 -21.4431 2.00000
7 -21.4039 2.00000
8 -21.3392 2.00000
9 -21.2734 2.00000
10 -21.2607 2.00000
11 -21.2354 2.00000
12 -21.1899 2.00000
13 -21.1532 2.00000
14 -21.1387 2.00000
15 -21.1232 2.00000
16 -21.0790 2.00000
17 -21.0247 2.00000
18 -20.9738 2.00000
19 -20.7859 2.00000
20 -20.7743 2.00000
21 -20.7411 2.00000
22 -20.7125 2.00000
23 -20.6584 2.00000
24 -20.6208 2.00000
25 -20.4954 2.00000
26 -20.4792 2.00000
27 -20.4469 2.00000
28 -20.4264 2.00000
29 -20.4098 2.00000
30 -20.3686 2.00000
31 -20.2681 2.00000
32 -20.2368 2.00000
33 -20.1781 2.00000
34 -20.1684 2.00000
35 -20.1550 2.00000
36 -20.1458 2.00000
37 -20.1189 2.00000
38 -20.0592 2.00000
39 -20.0271 2.00000
40 -20.0124 2.00000
41 -19.9716 2.00000
42 -19.9360 2.00000
43 -19.9090 2.00000
44 -19.8856 2.00000
45 -19.8675 2.00000
46 -19.8529 2.00000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57549.43467 57693.33093-69087.46193 27.24638 287.01804 -219.10493
Hartree 67682.82641 67421.61457-56937.86139 35.66585 280.94020 -104.44499
E(xc) -2611.27429 -2609.18202 -2610.95250 0.89150 -0.08051 -0.50322
Local ************************118132.99772 -37.96478 -569.73286 283.60889
n-local -802.12555 -794.23040 -778.27144 -8.80835 -1.22981 -2.16954
augment 337.18864 330.66795 328.82002 -0.48345 0.27783 2.70797
Kinetic 10563.80167 10459.14016 10427.66617 -9.79437 3.05896 41.02603
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.3102840 -25.0303192 -41.4661644 6.7527807 0.2518585 1.1202054
in kB -11.0271040 -18.0278781 -29.8656581 4.8636338 0.1813990 0.8068186
external PRESSURE = -19.6402134 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.125E+02 0.113E+03 -.338E+03 0.224E+01 -.128E+03 0.319E+03 0.103E+02 0.151E+02 0.190E+02 -.205E-03 0.104E-04 0.160E-04
-.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 0.993E-04 -.426E-03 0.254E-03
-.774E+02 -.455E+02 0.116E+03 0.955E+02 0.569E+02 -.129E+03 -.180E+02 -.115E+02 0.135E+02 -.562E-03 -.108E-03 0.691E-03
-.327E+02 0.437E+02 0.345E+03 0.397E+02 -.562E+02 -.329E+03 -.707E+01 0.124E+02 -.158E+02 -.232E-03 -.118E-04 0.154E-02
-.636E+02 -.106E+03 -.482E+03 0.719E+02 0.130E+03 0.476E+03 -.827E+01 -.243E+02 0.539E+01 -.181E-03 -.408E-03 -.281E-05
-.804E-01 0.700E+02 0.696E+03 0.500E+00 -.868E+02 -.700E+03 -.324E+00 0.168E+02 0.342E+01 0.613E-03 -.502E-03 0.820E-03
0.816E+01 0.613E+02 -.124E+03 -.123E+02 -.770E+02 0.110E+03 0.529E+01 0.154E+02 0.122E+02 -.261E-03 -.582E-04 0.627E-03
0.559E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.359E-03 -.132E-03 0.152E-02
-.236E+01 -.147E+03 -.322E+03 -.480E+01 0.168E+03 0.336E+03 0.715E+01 -.211E+02 -.140E+02 -.139E-03 -.190E-03 0.423E-04
-.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.935E-03 0.682E-04 0.117E-02
0.222E+02 0.222E+03 -.892E+03 -.285E+02 -.246E+03 0.907E+03 0.628E+01 0.239E+02 -.148E+02 -.264E-04 0.164E-03 -.337E-03
-.146E+02 -.618E+02 0.290E+03 0.180E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 -.132E-03 -.211E-04 0.102E-02
0.812E+02 0.120E+03 -.992E+03 -.938E+02 -.123E+03 0.102E+04 0.126E+02 0.285E+01 -.289E+02 0.599E-04 0.222E-03 -.379E-03
0.712E+02 -.475E+02 0.905E+03 -.934E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.283E-03 -.155E-03 0.912E-03
0.446E+02 -.573E+02 -.112E+03 -.557E+02 0.695E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 -.622E-04 -.658E-04 0.281E-03
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.145E-03 0.197E-03 0.150E-02
0.106E+02 0.320E+01 -.491E+03 -.119E+02 -.177E+02 0.481E+03 0.132E+01 0.146E+02 0.106E+02 -.340E-03 0.354E-04 -.635E-04
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 0.529E-04 0.631E-03 0.417E-03
-.605E+02 -.363E+02 0.810E+02 0.756E+02 0.484E+02 -.940E+02 -.151E+02 -.119E+02 0.129E+02 -.569E-03 0.163E-03 0.602E-03
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.200E-03 0.124E-03 0.112E-02
-.108E+03 0.610E+02 -.643E+03 0.126E+03 -.689E+02 0.651E+03 -.186E+02 0.786E+01 -.760E+01 -.334E-03 0.307E-03 -.885E-04
0.442E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.159E+00 0.151E+02 0.360E+01 0.628E-03 0.316E-03 0.688E-03
0.480E+02 0.639E+02 -.180E+03 -.619E+02 -.770E+02 0.164E+03 0.130E+02 0.134E+02 0.175E+02 -.434E-03 0.172E-03 0.370E-03
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.174E-03 0.281E-03 0.130E-02
0.278E+02 0.170E+02 -.389E+03 -.380E+02 -.104E+02 0.401E+03 0.102E+02 -.665E+01 -.122E+02 -.251E-03 0.244E-03 0.322E-04
-.359E+02 0.230E+02 0.127E+03 0.456E+02 -.304E+02 -.113E+03 -.969E+01 0.739E+01 -.145E+02 -.799E-03 -.338E-04 0.119E-02
0.883E+02 -.113E+03 -.652E+03 -.108E+03 0.113E+03 0.632E+03 0.194E+02 -.279E+00 0.195E+02 0.155E-03 -.234E-03 -.136E-03
-.234E+02 -.525E+02 0.302E+03 0.291E+02 0.657E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 -.266E-03 0.122E-03 0.108E-02
0.224E+02 -.123E+03 -.862E+03 0.519E+01 0.102E+03 0.862E+03 -.276E+02 0.215E+02 -.516E+00 -.198E-03 -.846E-04 -.291E-03
0.855E+02 0.910E+02 -.919E+03 -.946E+02 -.947E+02 0.933E+03 0.913E+01 0.370E+01 -.141E+02 0.890E-04 -.236E-03 -.101E-03
0.144E+02 -.235E+02 -.508E+03 -.352E+02 0.501E+02 0.501E+03 0.207E+02 -.266E+02 0.690E+01 0.959E-04 -.241E-03 -.200E-03
-.779E+02 -.169E+03 -.945E+03 0.106E+03 0.163E+03 0.971E+03 -.285E+02 0.599E+01 -.256E+02 -.210E-03 -.928E-04 -.583E-03
-.119E+03 0.600E+01 -.920E+03 0.142E+03 0.249E+02 0.930E+03 -.229E+02 -.308E+02 -.103E+02 -.494E-04 -.153E-03 0.147E-03
0.725E+02 -.145E+03 -.681E+03 -.843E+02 0.168E+03 0.654E+03 0.118E+02 -.221E+02 0.268E+02 0.324E-03 -.525E-03 0.143E-03
-.110E+03 0.108E+03 -.920E+03 0.107E+03 -.145E+03 0.932E+03 0.289E+01 0.367E+02 -.115E+02 0.176E-03 -.345E-03 -.408E-03
0.151E+03 -.136E+03 -.845E+03 -.182E+03 0.156E+03 0.827E+03 0.304E+02 -.208E+02 0.170E+02 -.147E-03 -.558E-03 -.581E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.483E-04 -.607E-04 -.110E-04
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.209E-04 -.127E-03 -.537E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.929E-04 0.125E-03 0.667E-04
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.523E-04 0.118E-03 -.248E-04
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.199E-04 0.168E-03 0.826E-04
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.697E-04 -.119E-03 -.755E-04
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 0.396E-04 0.271E-03 0.173E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.700E-04 0.116E-03 -.627E-04
-.274E+02 0.400E+02 -.282E+02 0.327E+02 -.433E+02 0.236E+02 -.527E+01 0.337E+01 0.465E+01 -.175E-04 -.311E-05 -.179E-04
0.452E+02 0.543E+02 -.940E+02 -.509E+02 -.589E+02 0.906E+02 0.574E+01 0.463E+01 0.342E+01 0.360E-04 0.119E-03 -.353E-05
0.497E+02 -.741E+02 -.146E+03 -.548E+02 0.806E+02 0.146E+03 0.509E+01 -.652E+01 0.475E+00 0.357E-04 -.338E-04 -.825E-04
-.258E+02 0.745E+02 -.160E+03 0.280E+02 -.823E+02 0.160E+03 -.220E+01 0.781E+01 -.313E+00 -.130E-04 0.318E-04 0.218E-05
0.231E+02 -.617E+01 -.193E+03 -.275E+02 0.374E+01 0.200E+03 0.432E+01 0.244E+01 -.636E+01 -.125E-04 -.961E-04 0.334E-04
-.757E+02 -.540E+02 -.162E+03 0.818E+02 0.595E+02 0.164E+03 -.608E+01 -.552E+01 -.128E+01 0.133E-04 -.108E-03 -.810E-04
-.671E+01 -.388E+01 -.196E+03 0.894E+01 0.297E+01 0.204E+03 -.216E+01 0.872E+00 -.805E+01 -.359E-04 -.907E-04 -.197E-03
0.353E+02 -.767E+02 -.203E+03 -.374E+02 0.818E+02 0.209E+03 0.213E+01 -.520E+01 -.626E+01 -.310E-04 -.159E-05 0.679E-05
-----------------------------------------------------------------------------------------------
-.921E+02 -.852E+02 0.474E+02 0.497E-12 0.114E-12 0.250E-11 0.920E+02 0.851E+02 -.474E+02 0.169E-02 -.202E-02 0.451E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.036148 0.025006 0.027230
3.58065 1.22216 7.20237 -0.056255 -0.052718 0.028371
2.96018 0.87642 14.27940 0.011239 -0.001365 0.011385
0.91763 3.88766 3.51309 -0.024526 -0.007962 0.092817
0.84938 3.73618 10.84339 -0.216071 0.289877 -0.636862
3.36384 3.62790 5.36278 0.018823 0.007640 0.076498
3.31796 3.42030 12.58598 0.032456 0.050411 0.002416
1.19462 6.16473 8.95528 -0.035566 -0.145896 0.110119
3.63807 6.09720 7.19090 0.026859 0.019370 0.110733
3.07949 5.83424 14.37968 0.019932 0.022359 -0.005424
1.04515 8.74535 3.44062 0.021938 -0.006855 0.099991
0.79931 8.55019 10.86674 0.198745 -0.043664 -0.058766
3.44327 8.50887 5.35962 -0.006389 -0.042411 0.108211
3.30207 8.20581 12.61786 0.043605 -0.035690 -0.031113
6.02722 1.70194 9.06670 0.054636 -0.089602 -0.216068
8.41137 0.97806 7.22696 0.065019 0.003608 0.012911
7.90671 1.19934 14.45717 0.011033 0.018606 0.027326
5.75312 3.60997 3.48643 0.011994 0.015506 0.092732
5.78579 4.15253 10.80634 -0.185977 0.879054 -0.300566
8.19149 3.40094 5.38287 0.024032 0.005273 0.093323
8.10300 3.44900 12.56177 0.008708 0.054153 0.040598
6.09912 6.62892 9.02959 -0.065940 -0.058184 0.130015
8.47371 5.90592 7.15372 -0.009991 0.034471 0.088782
7.93911 6.41514 15.31146 -0.017200 0.043670 0.016664
5.82431 8.48726 3.46446 -0.003064 0.013999 0.093199
5.68854 9.02657 10.85883 0.357843 -0.657259 0.551620
8.28989 8.29991 5.31138 0.006483 -0.008485 0.134570
8.12794 8.34636 12.77720 0.010288 0.021606 0.013488
9.39387 3.79461 15.24188 0.002356 0.024372 -0.034934
5.29326 2.13384 15.30991 0.010671 -0.011701 -0.013643
6.09324 4.71547 16.91718 0.002210 0.030094 0.101593
0.63546 0.18203 2.42785 -0.013500 -0.007511 -0.033232
0.73207 0.31376 10.27931 -0.122962 0.019767 -0.103457
2.87554 2.37976 6.29488 -0.006683 0.043773 -0.024502
2.98644 1.84398 12.95517 -0.005736 -0.011846 -0.010626
1.44258 2.65182 2.52740 0.006877 0.005420 -0.043648
1.45982 2.72874 9.72879 -0.024348 -0.077972 -0.037122
4.01271 4.80434 6.28263 0.006788 -0.111819 -0.062126
3.43987 4.31444 13.94715 -0.010210 -0.003580 0.017075
4.47080 3.04400 4.31939 0.059903 -0.023115 -0.055208
4.30768 3.68722 11.26732 -0.520432 -0.669249 1.361285
2.10813 4.27747 4.56105 -0.072461 0.018601 -0.059323
1.86421 3.95766 12.05558 0.003688 -0.007455 0.008393
2.54297 0.71836 8.35384 0.041370 -0.000338 -0.027412
1.46591 0.73463 14.92033 -0.005239 -0.006269 -0.003499
0.07447 1.44374 7.88135 -0.019545 0.028066 -0.043395
8.72923 2.26396 15.41345 -0.029370 -0.009386 -0.006831
0.43282 5.10407 2.57692 0.003181 -0.001541 -0.021219
0.62879 5.16990 10.11027 -0.215661 0.099995 -0.315109
2.94232 7.26556 6.29074 -0.023888 0.084722 -0.070816
3.62635 6.70758 13.10782 -0.038813 -0.010024 0.019970
1.55355 7.46494 2.50534 0.000585 -0.013645 -0.035527
1.34154 7.61766 9.66182 -0.027593 0.085605 0.062568
4.04763 9.70253 6.29233 0.017018 -0.064398 -0.047127
3.62567 9.19974 13.86551 -0.003232 0.004607 0.030891
4.58206 7.92083 4.35471 0.066363 0.007063 -0.047594
4.22387 8.51366 11.33720 0.420814 0.301658 -0.537729
2.21342 9.14452 4.50882 -0.072005 0.020233 -0.059975
1.75578 8.46568 12.18140 -0.035540 0.037723 -0.010507
2.63791 5.65983 8.40368 0.020271 0.019751 -0.054771
0.21787 6.29261 7.66720 0.004973 0.044470 -0.053314
9.08803 5.31915 15.86876 0.034399 -0.005576 0.003151
5.37499 9.65934 2.45523 0.032444 -0.019986 -0.030312
5.54627 0.81586 10.35004 0.084968 -0.043986 0.237566
7.90330 1.93310 6.01566 -0.023119 0.066344 -0.033943
7.60586 1.95730 13.02870 -0.012205 -0.012136 0.010141
6.27660 2.34148 2.54339 -0.003178 -0.009170 -0.036930
6.35765 3.19769 9.61702 0.058307 -0.048636 0.192972
8.50401 4.36893 6.64983 -0.002663 -0.110086 -0.089646
8.91022 4.19652 13.73523 -0.018149 -0.007374 0.005143
9.43985 3.24281 4.36181 0.097036 -0.017856 -0.078072
9.16057 3.21527 11.41894 1.136522 -0.295803 -1.774649
6.91752 3.98328 4.56456 -0.073296 0.020807 -0.056054
6.81779 4.26327 12.05952 -0.004450 -0.003510 -0.008247
7.33201 0.98390 8.43668 -0.097973 0.030966 0.059482
6.49985 0.97148 15.28375 0.004282 -0.019395 -0.012811
4.89063 1.84584 7.92346 0.035617 0.016001 0.047555
3.83789 1.44826 15.54283 -0.034157 -0.000729 -0.008329
5.33828 4.79881 2.48351 0.016575 0.009806 -0.050036
5.66636 5.67604 10.26968 -0.179664 0.021818 -0.318602
7.98832 6.81285 5.89714 -0.018754 0.074461 -0.069263
8.01086 7.01137 13.75829 0.019193 0.017567 -0.041506
6.31671 7.20436 2.52549 0.008113 -0.000348 -0.031923
6.25662 8.12866 9.63391 -0.010748 0.113250 -0.056877
8.60621 9.23844 6.60336 0.005969 -0.078810 -0.065727
8.60607 9.53976 13.91508 0.021281 -0.012110 -0.013917
9.53717 8.16664 4.29089 0.095410 -0.003829 -0.076145
9.06503 8.10797 11.39279 -0.920872 0.201394 1.950685
7.01990 8.89665 4.49628 -0.082915 0.053052 -0.079447
6.69469 8.85668 12.17202 -0.026189 0.006772 -0.024518
7.50172 6.09504 8.43550 0.006815 -0.018454 -0.033529
6.55116 5.58716 15.58406 -0.038972 -0.028950 0.083929
5.00684 6.67406 7.83667 -0.034862 0.013765 -0.086586
3.89147 6.02799 15.77432 -0.034519 0.057391 0.007497
5.47515 3.28587 16.41762 0.013770 0.066640 0.045654
5.29634 2.71172 13.76495 -0.015007 0.002104 0.008163
8.12172 7.64005 16.39019 0.009629 -0.006977 0.007189
1.17820 3.56738 15.73586 0.007325 0.026148 0.004135
1.53139 6.33878 14.55558 0.009703 -0.004179 -0.013415
7.39465 4.23630 17.82456 0.010600 -0.009727 -0.012274
5.10531 5.55469 17.95109 0.079491 -0.095347 -0.264439
0.94317 1.12583 2.52410 -0.000708 -0.005005 0.005935
1.88421 2.93589 1.71068 0.006960 -0.012362 0.019982
0.87289 5.99837 2.57787 -0.000327 -0.007951 0.011375
1.98471 7.71363 1.67129 0.001236 -0.009800 0.034764
5.71013 0.85173 2.54231 0.001227 -0.014384 -0.011842
6.65283 2.60701 1.68821 0.002070 -0.006676 0.025531
5.71277 5.72099 2.54868 0.005525 -0.006767 0.008781
6.70632 7.45709 1.67235 0.007998 -0.012134 0.031287
5.97358 2.27193 13.20289 -0.003277 0.020418 0.005049
0.78950 0.17764 14.48614 -0.013992 0.000925 -0.000636
7.51252 8.39329 16.30732 0.021045 0.009343 0.015110
1.42247 2.61842 15.75971 0.012743 -0.009306 0.001083
1.02862 6.02695 15.33510 -0.021940 0.010789 -0.020483
8.08720 4.90274 17.96284 0.054723 -0.005268 0.002232
5.37806 5.43690 18.87289 0.074317 -0.041424 0.150917
3.61983 6.63995 16.47464 0.010288 -0.056303 -0.078475
-----------------------------------------------------------------------------------
total drift: -0.019713 -0.014540 0.034932
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5925420195 eV
energy without entropy= -846.7433812391 energy(sigma->0) = -846.64282176
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.985 0.502 2.117
4 0.627 0.982 0.504 2.113
5 0.623 0.996 0.530 2.149
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.474 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.991 0.506 2.128
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.629 1.003 0.531 2.162
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.934 0.459 2.011
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.519 2.116
28 0.598 0.886 0.428 1.912
29 0.622 0.949 0.467 2.038
30 0.625 0.974 0.494 2.094
31 0.620 0.946 0.465 2.032
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.236 2.975 0.006 4.217
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.996 0.006 4.239
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.237 2.959 0.006 4.201
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.240 2.990 0.007 4.236
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.997 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.951 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.241 2.952 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.243 2.973 0.007 4.223
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.964 0.004 4.196
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.956 0.005 4.199
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.240 2.966 0.006 4.212
93 1.230 3.008 0.005 4.243
94 1.240 2.976 0.010 4.226
95 1.229 3.002 0.005 4.235
96 1.247 2.977 0.011 4.234
97 1.244 2.954 0.011 4.208
98 1.247 2.956 0.011 4.213
99 1.245 2.957 0.010 4.213
100 1.245 2.953 0.011 4.209
101 1.247 2.946 0.011 4.205
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.160
116 0.155 0.006 0.000 0.162
117 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 108.15 239.30 16.11 363.56
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1095.634
User time (sec): 895.128
System time (sec): 200.506
Elapsed time (sec): 1095.879
Maximum memory used (kb): 944364.
Average memory used (kb): N/A
Minor page faults: 341228
Major page faults: 0
Voluntary context switches: 24279