./neb0_image00_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 2025.06.30 19:21:50
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 0.130 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.376 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.609- 55 1.63 45 1.63 35 1.64 78 1.65
4 0.102 0.394 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.347 0.343 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.131 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.382 0.621 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.328 0.588 0.617- 39 1.62 99 1.63 51 1.64 94 1.65
11 0.116 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.090 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.362 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.348 0.838 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.627 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.599 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.602 0.421 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.849 0.344 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.841 0.352 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.634 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.878 0.601 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.816 0.654 0.649- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.606 0.866 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.592 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.859 0.847 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.844 0.854 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.385 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.544 0.218 0.647- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.561 0.519 0.693- 94 1.63 92 1.63 100 1.64 95 1.65
32 0.073 0.014 0.103- 102 1.00 11 1.61
33 0.083 0.028 0.438- 12 1.62 1 1.63
34 0.303 0.240 0.268- 2 1.63 6 1.63
35 0.296 0.186 0.552- 3 1.64 7 1.66
36 0.156 0.267 0.107- 103 0.97 4 1.67
37 0.158 0.275 0.415- 1 1.62 5 1.62
38 0.420 0.488 0.268- 9 1.62 6 1.63
39 0.361 0.435 0.594- 10 1.62 7 1.64
40 0.467 0.308 0.184- 6 1.63 18 1.63
41 0.450 0.374 0.480- 19 1.62 7 1.67
42 0.225 0.434 0.194- 6 1.63 4 1.63
43 0.202 0.408 0.513- 5 1.60 7 1.64
44 0.269 0.069 0.356- 1 1.63 2 1.63
45 0.153 0.066 0.638- 111 0.98 3 1.63
46 0.016 0.143 0.336- 16 1.62 1 1.62
47 0.898 0.228 0.659- 17 1.65 29 1.67
48 0.053 0.519 0.109- 104 1.00 4 1.61
49 0.073 0.526 0.431- 5 1.63 8 1.63
50 0.310 0.741 0.268- 9 1.63 13 1.63
51 0.381 0.688 0.566- 14 1.62 10 1.64
52 0.168 0.761 0.106- 105 0.97 11 1.67
53 0.146 0.777 0.412- 12 1.62 8 1.62
54 0.424 0.991 0.268- 2 1.63 13 1.63
55 0.379 0.946 0.591- 3 1.63 14 1.63
56 0.478 0.808 0.185- 13 1.63 25 1.63
57 0.442 0.869 0.483- 26 1.62 14 1.62
58 0.235 0.934 0.192- 13 1.62 11 1.63
59 0.189 0.861 0.519- 14 1.63 12 1.63
60 0.279 0.576 0.358- 8 1.63 9 1.63
61 0.031 0.641 0.327- 23 1.62 8 1.62
62 0.913 0.532 0.680- 29 1.66 24 1.68
63 0.560 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.079 0.441- 26 1.62 15 1.63
65 0.819 0.194 0.256- 16 1.62 20 1.62
66 0.787 0.201 0.556- 21 1.64 17 1.64
67 0.652 0.236 0.108- 107 0.97 18 1.67
68 0.661 0.323 0.410- 15 1.63 19 1.63
69 0.881 0.444 0.283- 23 1.62 20 1.62
70 0.928 0.426 0.586- 21 1.61 29 1.63
71 0.977 0.328 0.186- 20 1.62 4 1.62
72 0.948 0.325 0.487- 21 1.57 5 1.63
73 0.718 0.404 0.194- 20 1.62 18 1.63
74 0.708 0.434 0.514- 21 1.60 19 1.63
75 0.761 0.096 0.359- 15 1.62 16 1.62
76 0.667 0.100 0.650- 17 1.65 30 1.67
77 0.510 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.154 0.661- 30 1.62 3 1.65
79 0.556 0.488 0.105- 108 1.00 18 1.61
80 0.590 0.578 0.438- 19 1.62 22 1.62
81 0.828 0.694 0.251- 23 1.62 27 1.63
82 0.845 0.716 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.650 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.943 0.281- 16 1.62 27 1.63
86 0.887 0.977 0.594- 17 1.66 28 1.72
87 0.987 0.833 0.183- 27 1.62 11 1.62
88 0.939 0.827 0.486- 12 1.63 28 1.68
89 0.729 0.908 0.191- 27 1.62 25 1.63
90 0.696 0.905 0.519- 28 1.64 26 1.66
91 0.778 0.621 0.359- 22 1.61 23 1.62
92 0.665 0.584 0.645- 24 1.63 31 1.63
93 0.522 0.680 0.334- 22 1.62 9 1.62
94 0.413 0.589 0.679- 31 1.63 10 1.65
95 0.571 0.350 0.688- 30 1.62 31 1.65
96 0.538 0.259 0.579- 110 0.98 30 1.66
97 0.826 0.775 0.698- 112 0.97 24 1.64
98 0.121 0.368 0.675- 113 0.98 29 1.62
99 0.173 0.640 0.632- 114 0.97 10 1.63
100 0.594 0.562 0.759- 115 0.97 31 1.64
101 0.342 0.711 0.803- 117 0.97 116 0.98
102 0.105 0.111 0.107- 32 1.00
103 0.202 0.297 0.072- 36 0.97
104 0.098 0.611 0.109- 48 1.00
105 0.212 0.787 0.071- 52 0.97
106 0.594 0.083 0.108- 63 1.00
107 0.691 0.263 0.071- 67 0.97
108 0.595 0.582 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.615 0.221 0.556- 96 0.98
111 0.082 0.010 0.620- 45 0.98
112 0.765 0.853 0.694- 97 0.97
113 0.151 0.272 0.677- 98 0.98
114 0.135 0.608 0.668- 99 0.97
115 0.686 0.547 0.773- 100 0.97
116 0.430 0.663 0.805- 101 0.98
117 0.319 0.705 0.763- 101 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)
0.130042690 0.126836620 0.385666520
0.375711840 0.120735170 0.306802260
0.302471270 0.087506200 0.608537760
0.102421900 0.394280090 0.149327010
0.095417740 0.378734190 0.462217910
0.353461160 0.367622090 0.228280200
0.346800320 0.343310130 0.535879410
0.130848000 0.627961080 0.381624650
0.381604680 0.621031070 0.306312770
0.328441610 0.587974300 0.617392330
0.115508560 0.892794770 0.146234020
0.090279850 0.872766300 0.463214650
0.361612590 0.868525820 0.228145540
0.348170060 0.838244900 0.539217540
0.626787980 0.169972030 0.386380450
0.871458820 0.095684950 0.307851890
0.814983190 0.120741130 0.616844000
0.598658480 0.365782400 0.148189070
0.602011540 0.421461820 0.460636270
0.848894190 0.344330380 0.229137900
0.841230380 0.352064690 0.535860340
0.634166680 0.675597860 0.384796450
0.877856270 0.601401730 0.304725950
0.816465370 0.654071930 0.649451240
0.605965070 0.866308010 0.147251460
0.592031730 0.921654030 0.462876740
0.858991780 0.847082000 0.226086290
0.843976170 0.854408920 0.544414190
0.964886800 0.385054700 0.651493000
0.543522250 0.218031670 0.647205070
0.560787820 0.518624720 0.692678800
0.073464520 0.013993430 0.103004150
0.083379090 0.027512150 0.438140450
0.303350710 0.239533390 0.268066490
0.295533400 0.185566330 0.551800030
0.156294410 0.267452670 0.107253340
0.158064150 0.275346280 0.414641490
0.420050730 0.488352800 0.267543910
0.361265820 0.434654470 0.594356150
0.467062480 0.307699510 0.183743820
0.450321700 0.373710120 0.480313110
0.224595740 0.434283440 0.194058820
0.201544640 0.407614460 0.512655010
0.269220280 0.069033880 0.355952240
0.152814070 0.066165830 0.638108370
0.015893830 0.143474840 0.335784300
0.898149410 0.227984410 0.658837090
0.052668900 0.519112010 0.109367360
0.072780310 0.525867960 0.430924950
0.310203590 0.740932580 0.267890030
0.380621790 0.687916320 0.565539450
0.167682580 0.761393980 0.106311880
0.145925570 0.777066270 0.411783020
0.423635120 0.991024110 0.267957590
0.379065420 0.945531530 0.590879750
0.478480200 0.808179390 0.185251420
0.441721410 0.869017820 0.483295820
0.235401400 0.933759150 0.191829480
0.189303930 0.860935870 0.519283080
0.278964110 0.576146620 0.358079720
0.030610460 0.641084410 0.326643640
0.912505610 0.531547000 0.680018340
0.559853670 0.986592110 0.104172840
0.577430990 0.079039330 0.441159380
0.819319040 0.193695280 0.256148380
0.786731880 0.200545440 0.556301700
0.652380640 0.235605040 0.107935960
0.660697840 0.323472110 0.409870640
0.880965860 0.443669260 0.283217660
0.927952920 0.425722140 0.585674680
0.977004970 0.328102890 0.185554440
0.948344390 0.325276320 0.486784810
0.718153930 0.404092560 0.194208540
0.708328830 0.434205250 0.514226430
0.760690860 0.096284740 0.359488270
0.667489330 0.100275350 0.650276020
0.510146840 0.184740020 0.337582010
0.393472920 0.153923530 0.661148520
0.556086080 0.487785160 0.105380130
0.589754900 0.577809770 0.437729280
0.828043750 0.694473920 0.251089430
0.845321360 0.716355510 0.584657660
0.656496530 0.734652720 0.107172110
0.650329560 0.829507700 0.410591820
0.891454240 0.943397000 0.281234090
0.887421200 0.977211850 0.593752790
0.986992720 0.833405020 0.182527060
0.938540380 0.827384450 0.485668590
0.728660830 0.908321850 0.191294220
0.695509220 0.904552870 0.518892930
0.778106570 0.620809840 0.359437920
0.665027140 0.583795320 0.645184870
0.522072170 0.680230450 0.333877370
0.412538690 0.589017570 0.678584520
0.571427060 0.350076410 0.687743900
0.537939560 0.258629170 0.578579070
0.826069950 0.775032960 0.697782540
0.120820150 0.367711400 0.674928840
0.172832570 0.639995850 0.631509830
0.594404740 0.562371290 0.758770540
0.342379060 0.710623780 0.803310550
0.105042790 0.110850080 0.107112630
0.201615830 0.296605560 0.072392040
0.097830990 0.610889240 0.109407590
0.211929780 0.786915710 0.070710690
0.594247520 0.082720860 0.107889940
0.690990980 0.262853870 0.071432910
0.594517830 0.582423160 0.108161950
0.696479690 0.760587930 0.070756220
0.615178450 0.221447650 0.556363960
0.082311650 0.009645460 0.620009380
0.765244660 0.853453370 0.693775590
0.151457060 0.272272180 0.677432810
0.134579010 0.607716820 0.667526960
0.686469300 0.547229610 0.773470860
0.430411270 0.662739760 0.804751480
0.319379970 0.704519430 0.762970080
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)
0.13004269 0.12683662 0.38566652
0.37571184 0.12073517 0.30680226
0.30247127 0.08750620 0.60853776
0.10242190 0.39428009 0.14932701
0.09541774 0.37873419 0.46221791
0.35346116 0.36762209 0.22828020
0.34680032 0.34331013 0.53587941
0.13084800 0.62796108 0.38162465
0.38160468 0.62103107 0.30631277
0.32844161 0.58797430 0.61739233
0.11550856 0.89279477 0.14623402
0.09027985 0.87276630 0.46321465
0.36161259 0.86852582 0.22814554
0.34817006 0.83824490 0.53921754
0.62678798 0.16997203 0.38638045
0.87145882 0.09568495 0.30785189
0.81498319 0.12074113 0.61684400
0.59865848 0.36578240 0.14818907
0.60201154 0.42146182 0.46063627
0.84889419 0.34433038 0.22913790
0.84123038 0.35206469 0.53586034
0.63416668 0.67559786 0.38479645
0.87785627 0.60140173 0.30472595
0.81646537 0.65407193 0.64945124
0.60596507 0.86630801 0.14725146
0.59203173 0.92165403 0.46287674
0.85899178 0.84708200 0.22608629
0.84397617 0.85440892 0.54441419
0.96488680 0.38505470 0.65149300
0.54352225 0.21803167 0.64720507
0.56078782 0.51862472 0.69267880
0.07346452 0.01399343 0.10300415
0.08337909 0.02751215 0.43814045
0.30335071 0.23953339 0.26806649
0.29553340 0.18556633 0.55180003
0.15629441 0.26745267 0.10725334
0.15806415 0.27534628 0.41464149
0.42005073 0.48835280 0.26754391
0.36126582 0.43465447 0.59435615
0.46706248 0.30769951 0.18374382
0.45032170 0.37371012 0.48031311
0.22459574 0.43428344 0.19405882
0.20154464 0.40761446 0.51265501
0.26922028 0.06903388 0.35595224
0.15281407 0.06616583 0.63810837
0.01589383 0.14347484 0.33578430
0.89814941 0.22798441 0.65883709
0.05266890 0.51911201 0.10936736
0.07278031 0.52586796 0.43092495
0.31020359 0.74093258 0.26789003
0.38062179 0.68791632 0.56553945
0.16768258 0.76139398 0.10631188
0.14592557 0.77706627 0.41178302
0.42363512 0.99102411 0.26795759
0.37906542 0.94553153 0.59087975
0.47848020 0.80817939 0.18525142
0.44172141 0.86901782 0.48329582
0.23540140 0.93375915 0.19182948
0.18930393 0.86093587 0.51928308
0.27896411 0.57614662 0.35807972
0.03061046 0.64108441 0.32664364
0.91250561 0.53154700 0.68001834
0.55985367 0.98659211 0.10417284
0.57743099 0.07903933 0.44115938
0.81931904 0.19369528 0.25614838
0.78673188 0.20054544 0.55630170
0.65238064 0.23560504 0.10793596
0.66069784 0.32347211 0.40987064
0.88096586 0.44366926 0.28321766
0.92795292 0.42572214 0.58567468
0.97700497 0.32810289 0.18555444
0.94834439 0.32527632 0.48678481
0.71815393 0.40409256 0.19420854
0.70832883 0.43420525 0.51422643
0.76069086 0.09628474 0.35948827
0.66748933 0.10027535 0.65027602
0.51014684 0.18474002 0.33758201
0.39347292 0.15392353 0.66114852
0.55608608 0.48778516 0.10538013
0.58975490 0.57780977 0.43772928
0.82804375 0.69447392 0.25108943
0.84532136 0.71635551 0.58465766
0.65649653 0.73465272 0.10717211
0.65032956 0.82950770 0.41059182
0.89145424 0.94339700 0.28123409
0.88742120 0.97721185 0.59375279
0.98699272 0.83340502 0.18252706
0.93854038 0.82738445 0.48566859
0.72866083 0.90832185 0.19129422
0.69550922 0.90455287 0.51889293
0.77810657 0.62080984 0.35943792
0.66502714 0.58379532 0.64518487
0.52207217 0.68023045 0.33387737
0.41253869 0.58901757 0.67858452
0.57142706 0.35007641 0.68774390
0.53793956 0.25862917 0.57857907
0.82606995 0.77503296 0.69778254
0.12082015 0.36771140 0.67492884
0.17283257 0.63999585 0.63150983
0.59440474 0.56237129 0.75877054
0.34237906 0.71062378 0.80331055
0.10504279 0.11085008 0.10711263
0.20161583 0.29660556 0.07239204
0.09783099 0.61088924 0.10940759
0.21192978 0.78691571 0.07071069
0.59424752 0.08272086 0.10788994
0.69099098 0.26285387 0.07143291
0.59451783 0.58242316 0.10816195
0.69647969 0.76058793 0.07075622
0.61517845 0.22144765 0.55636396
0.08231165 0.00964546 0.62000938
0.76524466 0.85345337 0.69377559
0.15145706 0.27227218 0.67743281
0.13457901 0.60771682 0.66752696
0.68646930 0.54722961 0.77347086
0.43041127 0.66273976 0.80475148
0.31937997 0.70451943 0.76297008
position of ions in cartesian coordinates (Angst):
1.26717759 1.23593661 9.03527182
3.66105640 1.17648213 7.18766517
2.94737685 0.85268841 14.25662791
0.99803177 3.84199137 3.49838541
0.92978099 3.69050714 10.82869329
3.44423865 3.58222728 5.34807548
3.37933329 3.34532377 12.55441134
1.27502478 6.11905371 8.94058018
3.71847812 6.05152548 7.17619756
3.20044015 5.72940973 14.46406994
1.12555237 8.69967793 3.42592383
0.87971575 8.50451411 10.85204459
3.52366879 8.46319352 5.34492070
3.39268048 8.16812654 12.63261598
6.10762265 1.65626185 9.05199754
8.49177361 0.93238477 7.21225557
7.94145700 1.17654021 14.45122384
5.83351980 3.56430076 3.47172611
5.86619309 4.10685884 10.79163913
8.27189663 3.35526541 5.36816940
8.19721802 3.43063100 12.55396457
6.17952306 6.58324174 9.01488810
8.55411241 5.86025091 7.13902204
7.95589983 6.37348619 15.21513583
5.90471755 8.44158247 3.44976008
5.76894663 8.98089180 10.84412814
8.37029078 8.25423807 5.29667725
8.22397387 8.32563393 12.75436143
9.40216574 3.75209621 15.26296953
5.29625473 2.12457036 15.16251327
5.46449597 5.05364523 16.22785727
0.71586179 0.13635646 2.41314826
0.81247253 0.26808719 10.26461426
2.95594639 2.33409000 6.28017595
2.87977202 1.80821770 12.92739453
1.52298275 2.60614440 2.51269693
1.54022766 2.68306226 9.71408814
4.09310873 4.75866596 6.26793311
3.52028976 4.23541225 13.92438569
4.55120627 2.99832249 4.30469142
4.38807875 3.64155100 11.25262184
2.18853276 4.23179681 4.54634794
1.96391547 3.97192573 12.01031752
2.62336856 0.67268822 8.33913517
1.48906920 0.64474102 14.94939870
0.15487457 1.39806475 7.86664713
8.75185526 2.22155305 15.43502452
0.51322262 5.05839354 2.56222351
0.70919463 5.12422568 10.09557183
3.02272305 7.21988416 6.27604190
3.70890052 6.70327676 13.24927726
1.63395272 7.41926659 2.49064070
1.42194545 7.57198240 9.64712082
4.12803617 9.65685606 6.27762467
3.69373475 9.21356180 13.84294170
4.66246418 7.87515859 4.34001099
4.30427477 8.46798772 11.32249982
2.29382657 9.09884796 4.49411967
1.84463807 8.38923462 12.16559783
2.71831556 5.61415703 8.38897709
0.29827812 6.24693164 7.65250267
8.89174667 5.17956406 15.93125206
5.45539331 9.61366923 2.44052796
5.62667234 0.77018452 10.33534078
7.98370691 1.88742879 6.00096228
7.66616719 1.95417894 13.03285821
6.35700572 2.29581090 2.52868913
6.43805118 3.15201575 9.60231820
8.58441325 4.32325524 6.63513271
9.04227020 4.14837276 13.72099899
9.52024907 3.19713955 4.34711004
9.24097121 3.16959655 11.40423876
6.99792170 3.93760721 4.54985553
6.90218278 4.23103490 12.04713225
7.41241516 0.93822932 8.42197615
6.50422963 0.97711510 15.23445851
4.97103406 1.80016587 7.90876330
3.83412604 1.49988013 15.48917596
5.41868071 4.75313469 2.46881196
5.74676047 5.63036330 10.25498150
8.06872327 6.76717611 5.88244282
8.23708183 6.98039732 13.69717257
6.39711227 7.15869119 2.51079390
6.33701934 8.08298847 9.61921377
8.68661538 9.19276226 6.58866227
8.64731615 9.52226497 13.91025036
9.61757290 8.12096520 4.27618555
9.14543780 8.06229884 11.37808831
7.10030430 8.85097877 4.48157977
6.77726440 8.81425262 12.15645752
7.58211941 6.04936974 8.42079657
6.48023726 5.68868841 15.11518468
5.08723829 6.62838318 7.82197218
4.01990901 5.73957569 15.89766099
5.56816813 3.41125656 16.11224401
5.24185521 2.52016539 13.55476531
8.04948994 7.55216917 16.34742606
1.17731020 3.58309755 15.81201689
1.68413587 6.23632436 14.79481021
5.79207000 5.47992581 17.77623340
3.33625112 6.92454551 18.81970251
1.02357056 1.08015865 2.50940042
1.96460916 2.89021949 1.69597755
0.95329647 5.95270024 2.56316601
2.06511159 7.66795849 1.65658742
5.79053799 0.80605853 2.52761099
6.73323723 2.56133222 1.67350736
5.79317198 5.67531765 2.53398355
6.78672097 7.41141218 1.65765408
5.99449567 2.15785676 13.03431682
0.80207106 0.09398845 14.52538135
7.45678885 8.31632274 16.25355251
1.47584606 2.65310725 15.87067909
1.31138094 5.92178716 15.63860801
6.68917653 5.33238043 18.12062780
4.19406515 6.45794830 18.85346015
3.11214063 6.86506277 17.87461888
--------------------------------------------------------------------------------------------------------
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 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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 1345
Maximum index for augmentation-charges 1361 (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 : 2910
total energy-change (2. order) : 0.4204076E+04 (-0.2388971E+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 = 45801.34657015
-Hartree energ DENC = -75907.05560208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68871284
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00184100
eigenvalues EBANDS = -1962.96162606
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4204.07613026 eV
energy without entropy = 4204.07797125 energy(sigma->0) = 4204.07674392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4639954E+04 (-0.4538275E+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 = 45801.34657015
-Hartree energ DENC = -75907.05560208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68871284
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02030460
eigenvalues EBANDS = -6602.93735058
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.87744867 eV
energy without entropy = -435.89775327 energy(sigma->0) = -435.88421687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5078914E+03 (-0.5057063E+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 = 45801.34657015
-Hartree energ DENC = -75907.05560208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68871284
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01227910
eigenvalues EBANDS = -7110.82075609
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.76887968 eV
energy without entropy = -943.78115878 energy(sigma->0) = -943.77297272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1205539E+02 (-0.1201090E+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 = 45801.34657015
-Hartree energ DENC = -75907.05560208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68871284
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01219076
eigenvalues EBANDS = -7122.87605983
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.82427177 eV
energy without entropy = -955.83646253 energy(sigma->0) = -955.82833535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3969027E+00 (-0.3964058E+00)
number of electron 559.9999773 magnetization
augmentation part 51.8876699 magnetization
Broyden mixing:
rms(total) = 0.81259E+01 rms(broyden)= 0.81202E+01
rms(prec ) = 0.84377E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.34657015
-Hartree energ DENC = -75907.05560208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68871284
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01216859
eigenvalues EBANDS = -7123.27294039
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.22117449 eV
energy without entropy = -956.23334308 energy(sigma->0) = -956.22523069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081218E+03 (-0.4713990E+02)
number of electron 559.9999810 magnetization
augmentation part 42.2393768 magnetization
Broyden mixing:
rms(total) = 0.37628E+01 rms(broyden)= 0.37605E+01
rms(prec ) = 0.37955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
1.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.34657015
-Hartree energ DENC = -77214.03486189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.69944331
PAW double counting = 45916.65442369 -45520.02298250
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5768.47071523
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.09935567 eV
energy without entropy = -848.11095148 energy(sigma->0) = -848.10322094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4695407E+00 (-0.1438176E+01)
number of electron 559.9999810 magnetization
augmentation part 41.5604191 magnetization
Broyden mixing:
rms(total) = 0.14629E+01 rms(broyden)= 0.14627E+01
rms(prec ) = 0.14909E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
1.2795 1.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.34657015
-Hartree energ DENC = -77423.18806565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.85232187
PAW double counting = 65566.21112764 -65169.24190221
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5570.33863356
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.62981494 eV
energy without entropy = -847.64141076 energy(sigma->0) = -847.63368021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3387568E+00 (-0.9599399E-01)
number of electron 559.9999810 magnetization
augmentation part 41.7750638 magnetization
Broyden mixing:
rms(total) = 0.59239E+00 rms(broyden)= 0.59237E+00
rms(prec ) = 0.60970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5581
1.0864 1.0864 2.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.34657015
-Hartree energ DENC = -77521.47795561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.84343450
PAW double counting = 75636.79612894 -75239.87504060
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5475.65296237
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.29105817 eV
energy without entropy = -847.30265400 energy(sigma->0) = -847.29492345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4630135E-01 (-0.4126426E-01)
number of electron 559.9999810 magnetization
augmentation part 41.6995256 magnetization
Broyden mixing:
rms(total) = 0.85821E-01 rms(broyden)= 0.85777E-01
rms(prec ) = 0.96446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5031
2.5213 1.0377 1.0377 1.4158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.34657015
-Hartree energ DENC = -77646.75699704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.76183317
PAW double counting = 83476.88719836 -83080.53991054
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5355.67221777
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.24475682 eV
energy without entropy = -847.25635266 energy(sigma->0) = -847.24862210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6184474E-02 (-0.6939014E-02)
number of electron 559.9999810 magnetization
augmentation part 41.6567374 magnetization
Broyden mixing:
rms(total) = 0.58576E-01 rms(broyden)= 0.58547E-01
rms(prec ) = 0.66941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3887
2.5554 1.6773 1.0275 1.0275 0.6559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.34657015
-Hartree energ DENC = -77670.40576388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31393547
PAW double counting = 83030.75970496 -82634.37482314
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5332.61933169
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.25094130 eV
energy without entropy = -847.26253713 energy(sigma->0) = -847.25480658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.3163117E-03 (-0.6400985E-03)
number of electron 559.9999810 magnetization
augmentation part 41.6701870 magnetization
Broyden mixing:
rms(total) = 0.32905E-01 rms(broyden)= 0.32902E-01
rms(prec ) = 0.41934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4803
2.4969 2.2791 1.0303 1.0303 1.0226 1.0226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.34657015
-Hartree energ DENC = -77681.49350489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42022543
PAW double counting = 82818.56013737 -82422.09291892
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5321.71990096
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.25062499 eV
energy without entropy = -847.26222082 energy(sigma->0) = -847.25449026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1156333E-02 (-0.7132148E-03)
number of electron 559.9999810 magnetization
augmentation part 41.6709531 magnetization
Broyden mixing:
rms(total) = 0.11676E-01 rms(broyden)= 0.11664E-01
rms(prec ) = 0.20817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
2.9568 2.5185 1.1488 1.1488 0.9020 0.9328 0.9328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.34657015
-Hartree energ DENC = -77698.99276211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55992269
PAW double counting = 82497.57575764 -82101.04128034
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5304.42875617
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.25178132 eV
energy without entropy = -847.26337716 energy(sigma->0) = -847.25564660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3075288E-02 (-0.4317033E-03)
number of electron 559.9999810 magnetization
augmentation part 41.6761633 magnetization
Broyden mixing:
rms(total) = 0.13460E-01 rms(broyden)= 0.13454E-01
rms(prec ) = 0.17660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5040
3.1298 2.5396 1.1596 1.1596 1.1422 1.1422 0.8797 0.8797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.34657015
-Hartree energ DENC = -77711.70296248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63066005
PAW double counting = 82407.46047134 -82010.87923248
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5291.83913002
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.25485661 eV
energy without entropy = -847.26645244 energy(sigma->0) = -847.25872189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3803407E-02 (-0.2766155E-03)
number of electron 559.9999810 magnetization
augmentation part 41.6749889 magnetization
Broyden mixing:
rms(total) = 0.94054E-02 rms(broyden)= 0.93971E-02
rms(prec ) = 0.12353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6160
3.5611 2.3746 2.3746 1.1360 1.1360 0.9045 1.0197 1.0185 1.0185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.34657015
-Hartree energ DENC = -77719.10289240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65875658
PAW double counting = 82455.08336874 -82058.50228325
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5284.47094667
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.25866001 eV
energy without entropy = -847.27025585 energy(sigma->0) = -847.26252529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.4995188E-02 (-0.1302928E-03)
number of electron 559.9999810 magnetization
augmentation part 41.6734458 magnetization
Broyden mixing:
rms(total) = 0.38489E-02 rms(broyden)= 0.38427E-02
rms(prec ) = 0.54784E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7190
4.8618 2.7831 2.4816 1.0777 1.0777 1.0912 1.0912 0.9226 0.9226 0.8807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.34657015
-Hartree energ DENC = -77728.36932923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69170169
PAW double counting = 82559.63764452 -82163.06302670
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.23598247
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.26365520 eV
energy without entropy = -847.27525104 energy(sigma->0) = -847.26752048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2041406E-02 (-0.4110508E-04)
number of electron 559.9999810 magnetization
augmentation part 41.6719084 magnetization
Broyden mixing:
rms(total) = 0.36575E-02 rms(broyden)= 0.36561E-02
rms(prec ) = 0.43191E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7005
5.3211 2.8178 2.4715 0.9924 0.9924 1.0176 1.0176 1.1292 1.1292 0.8478
0.9686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.34657015
-Hartree energ DENC = -77732.23146056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69702304
PAW double counting = 82569.33761224 -82172.76748773
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5271.37672058
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.26569661 eV
energy without entropy = -847.27729244 energy(sigma->0) = -847.26956189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.9729919E-03 (-0.1638807E-04)
number of electron 559.9999810 magnetization
augmentation part 41.6720910 magnetization
Broyden mixing:
rms(total) = 0.24212E-02 rms(broyden)= 0.24198E-02
rms(prec ) = 0.29088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7360
5.6766 2.8286 2.4576 1.3903 1.3903 1.2375 1.0522 1.0522 0.8917 0.8917
0.9818 0.9818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.34657015
-Hartree energ DENC = -77733.24920231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69277299
PAW double counting = 82555.62137737 -82159.05177630
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5270.35517833
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.26666960 eV
energy without entropy = -847.27826544 energy(sigma->0) = -847.27053488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) :-0.7843768E-03 (-0.2732872E-05)
number of electron 559.9999810 magnetization
augmentation part 41.6723190 magnetization
Broyden mixing:
rms(total) = 0.13602E-02 rms(broyden)= 0.13599E-02
rms(prec ) = 0.17238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8714
6.9203 3.2569 2.5271 2.4605 1.1756 1.1756 1.0430 1.0430 0.9775 0.9775
0.8617 0.9547 0.9547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.34657015
-Hartree energ DENC = -77733.95209214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68906649
PAW double counting = 82544.24709233 -82147.67867544
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.64818219
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.26745398 eV
energy without entropy = -847.27904981 energy(sigma->0) = -847.27131926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.5430657E-03 (-0.3586139E-05)
number of electron 559.9999810 magnetization
augmentation part 41.6726646 magnetization
Broyden mixing:
rms(total) = 0.80604E-03 rms(broyden)= 0.80554E-03
rms(prec ) = 0.94716E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8694
7.1429 3.3919 2.6348 2.4669 1.2894 1.2894 0.9832 0.9832 0.8761 0.8761
1.0318 1.0318 1.0871 1.0871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.34657015
-Hartree energ DENC = -77734.63236174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68617477
PAW double counting = 82537.11593959 -82140.54840339
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5268.96468325
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.26799704 eV
energy without entropy = -847.27959288 energy(sigma->0) = -847.27186232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.9964428E-04 (-0.3759923E-05)
number of electron 559.9999810 magnetization
augmentation part 41.6724436 magnetization
Broyden mixing:
rms(total) = 0.73868E-03 rms(broyden)= 0.73735E-03
rms(prec ) = 0.81091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8235
7.4031 3.5209 2.7875 2.4734 1.2560 1.2560 0.9849 0.9849 1.1193 1.1193
0.9176 0.8770 0.8770 0.8881 0.8881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.34657015
-Hartree energ DENC = -77734.77126058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68925523
PAW double counting = 82538.34748411 -82141.77950703
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5268.82940540
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.26809669 eV
energy without entropy = -847.27969252 energy(sigma->0) = -847.27196197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2722353E-04 (-0.4230231E-06)
number of electron 559.9999810 magnetization
augmentation part 41.6725904 magnetization
Broyden mixing:
rms(total) = 0.60700E-03 rms(broyden)= 0.60695E-03
rms(prec ) = 0.65483E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8125
7.4105 3.6732 2.8147 2.4523 1.3608 1.3608 1.3287 1.0541 1.0541 0.8462
0.9002 0.9002 0.9734 0.9734 0.9489 0.9489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.34657015
-Hartree energ DENC = -77734.80888648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68871425
PAW double counting = 82537.66668063 -82141.09779613
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5268.79217316
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.26812391 eV
energy without entropy = -847.27971975 energy(sigma->0) = -847.27198919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1826672E-04 (-0.2161760E-06)
number of electron 559.9999810 magnetization
augmentation part 41.6726026 magnetization
Broyden mixing:
rms(total) = 0.30498E-03 rms(broyden)= 0.30486E-03
rms(prec ) = 0.34117E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8993
7.8986 4.5949 2.9199 2.4782 2.1283 1.2967 1.2967 0.9964 0.9964 1.0116
1.0116 0.8789 0.8789 0.9990 0.9990 0.9519 0.9519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.34657015
-Hartree energ DENC = -77734.83905127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68938179
PAW double counting = 82539.38802220 -82142.81864648
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5268.76318540
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.26814218 eV
energy without entropy = -847.27973801 energy(sigma->0) = -847.27200746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1001954E-04 (-0.1630610E-06)
number of electron 559.9999810 magnetization
augmentation part 41.6725901 magnetization
Broyden mixing:
rms(total) = 0.13506E-03 rms(broyden)= 0.13489E-03
rms(prec ) = 0.15746E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9012
7.9356 4.7978 2.9074 2.4867 2.3969 1.3511 1.3511 1.0317 1.0317 0.9895
0.9895 1.0688 1.0688 1.1388 1.0467 0.8545 0.8873 0.8873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.34657015
-Hartree energ DENC = -77734.89732671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68996425
PAW double counting = 82540.23200171 -82143.66226599
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5268.70586243
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.26815220 eV
energy without entropy = -847.27974803 energy(sigma->0) = -847.27201748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2836816E-05 (-0.7491760E-07)
number of electron 559.9999810 magnetization
augmentation part 41.6725901 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45801.34657015
-Hartree energ DENC = -77734.92492955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69033412
PAW double counting = 82540.73916547 -82144.16958436
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5268.67847770
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.26815503 eV
energy without entropy = -847.27975087 energy(sigma->0) = -847.27202031
--------------------------------------------------------------------------------------------------------
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 -90.2878 2 -90.2876 3 -90.2313 4 -89.9460 5 -90.0304
6 -90.2107 7 -90.4046 8 -90.1548 9 -90.2260 10 -90.1574
11 -89.9163 12 -90.4127 13 -90.1974 14 -90.3484 15 -90.4461
16 -90.2680 17 -91.1679 18 -89.9645 19 -90.3837 20 -90.1821
21 -90.4513 22 -90.2275 23 -90.1567 24 -90.6116 25 -89.9415
26 -90.5736 27 -90.1753 28 -91.1781 29 -90.7463 30 -90.7227
31 -90.4720 32 -75.4322 33 -76.2894 34 -76.1399 35 -75.9777
36 -76.4490 37 -76.1001 38 -76.1308 39 -75.9401 40 -76.0540
41 -76.2115 42 -76.0605 43 -75.6697 44 -76.1810 45 -76.2790
46 -76.1800 47 -76.7189 48 -75.4627 49 -75.9317 50 -76.0896
51 -76.1976 52 -76.4124 53 -76.1868 54 -76.1482 55 -76.2077
56 -76.0405 57 -76.3426 58 -76.0392 59 -76.3464 60 -76.0986
61 -76.0518 62 -76.4632 63 -75.4673 64 -76.5096 65 -76.1222
66 -76.9141 67 -76.5072 68 -76.4158 69 -76.1037 70 -76.5654
71 -76.0629 72 -76.3505 73 -76.0489 74 -76.5293 75 -76.2605
76 -76.7666 77 -76.2788 78 -76.3821 79 -75.4959 80 -76.0972
81 -76.0757 82 -76.4868 83 -76.4885 84 -76.2298 85 -76.1474
86 -76.9258 87 -76.0375 88 -76.5066 89 -76.0304 90 -76.4725
91 -76.1628 92 -76.2566 93 -76.1743 94 -76.2450 95 -76.6166
96 -76.6329 97 -76.2433 98 -76.3909 99 -76.0531 100 -76.4422
101 -74.8506 102 -38.9201 103 -40.6596 104 -38.9562 105 -40.6060
106 -38.9409 107 -40.7148 108 -38.9713 109 -40.6931 110 -40.5073
111 -40.2934 112 -40.5207 113 -40.2928 114 -40.1924 115 -40.6685
116 -38.7269 117 -38.8934
E-fermi : -1.3326 XC(G=0): -6.1553 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8620 2.00000
3 -21.8536 2.00000
4 -21.7038 2.00000
5 -21.6224 2.00000
6 -21.5950 2.00000
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204 -4.3183 2.00000
205 -4.3044 2.00000
206 -4.2777 2.00000
207 -4.2651 2.00000
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210 -4.1958 2.00000
211 -4.1638 2.00000
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214 -4.0960 2.00000
215 -4.0672 2.00000
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250 -3.3000 2.00000
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254 -3.2002 2.00000
255 -3.1920 2.00000
256 -3.1424 2.00000
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258 -3.1135 2.00000
259 -3.0892 2.00000
260 -3.0650 2.00000
261 -3.0593 2.00000
262 -3.0414 2.00000
263 -3.0169 2.00000
264 -2.9977 2.00000
265 -2.9785 2.00000
266 -2.9756 2.00000
267 -2.9569 2.00000
268 -2.9417 2.00000
269 -2.8568 2.00000
270 -2.8300 2.00000
271 -2.7940 2.00000
272 -2.7358 2.00000
273 -2.7091 2.00000
274 -2.6786 2.00000
275 -2.6421 2.00000
276 -2.5565 2.00000
277 -2.4957 2.00000
278 -2.4316 2.00000
279 -2.4184 2.00000
280 -1.5009 1.99984
281 2.5693 -0.00000
282 3.1392 -0.00000
283 3.6265 -0.00000
284 4.0046 0.00000
285 4.4053 0.00000
286 4.4595 0.00000
287 4.4886 0.00000
288 4.5833 0.00000
289 4.6086 0.00000
290 4.7776 0.00000
291 4.8409 0.00000
292 5.0817 0.00000
293 5.1658 0.00000
294 5.2008 0.00000
295 5.2457 0.00000
296 5.2969 0.00000
297 5.3577 0.00000
298 5.3784 0.00000
299 5.4445 0.00000
300 5.5016 0.00000
301 5.5780 0.00000
302 5.6442 0.00000
303 5.7106 0.00000
304 5.7260 0.00000
305 5.8573 0.00000
306 5.9100 0.00000
307 5.9871 0.00000
308 6.0530 0.00000
309 6.0999 0.00000
310 6.1069 0.00000
311 6.1883 0.00000
312 6.2277 0.00000
313 6.2592 0.00000
314 6.2780 0.00000
315 6.3502 0.00000
316 6.3517 0.00000
317 6.3821 0.00000
318 6.4156 0.00000
319 6.4596 0.00000
320 6.5191 0.00000
321 6.5470 0.00000
322 6.5511 0.00000
323 6.5890 0.00000
324 6.5910 0.00000
325 6.6333 0.00000
326 6.6593 0.00000
327 6.6714 0.00000
328 6.7583 0.00000
329 6.7648 0.00000
330 6.8044 0.00000
331 6.8302 0.00000
332 6.8550 0.00000
333 6.8597 0.00000
334 6.8805 0.00000
335 6.8898 0.00000
336 6.9257 0.00000
337 7.0039 0.00000
338 7.0096 0.00000
339 7.0478 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9374 2.00000
3 -21.7881 2.00000
4 -21.6757 2.00000
5 -21.6561 2.00000
6 -21.5700 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.208 26.803 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.803 37.408 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
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-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.987
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-0.001 -0.001 -0.000 7.987 -0.000 -0.001 14.906 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.906
total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.200 0.017 0.073 -0.081 -0.008 -0.032
-7.078 3.881 -0.118 -0.010 -0.041 0.047 0.005 0.019
0.200 -0.118 5.977 0.055 -0.118 -1.967 -0.014 0.046
0.017 -0.010 0.055 6.440 0.023 -0.014 -2.147 -0.010
0.073 -0.041 -0.118 0.023 5.974 0.046 -0.010 -1.964
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-0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.665
------------------------ 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 57490.22140 57435.11421-69124.17749 -97.68197 436.08689 -149.80596
Hartree 67438.27642 67150.34498-56853.61115 -3.00321 454.81050 -98.15112
E(xc) -2610.93529 -2609.39045 -2610.96729 0.53462 -0.15359 -0.26453
Local ************************118078.76063 101.38135 -907.71536 222.04609
n-local -799.98233 -795.58542 -780.43882 -10.93911 -3.66245 -0.83643
augment 335.44142 332.24426 329.38751 1.20557 1.36451 1.75727
Kinetic 10532.96126 10480.05441 10436.03329 16.33870 20.36328 25.24192
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.9056464 -25.2778997 -41.4161252 7.8359525 1.0937726 -0.0127654
in kB -12.8963921 -18.2061958 -29.8296178 5.6437793 0.7877806 -0.0091942
external PRESSURE = -20.3107352 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.928E+02 -.969E+02 -.648E+03 -.117E+03 0.118E+03 0.684E+03 0.244E+02 -.206E+02 -.361E+02 -.515E-03 0.393E-03 0.482E-03
-.120E+02 -.497E+02 0.133E+03 0.141E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 -.763E-05 -.728E-04 -.539E-04
-.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.131E-04 -.377E-04 -.790E-04
-.196E+02 -.465E+02 0.140E+03 0.227E+02 0.531E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 -.888E-06 -.299E-04 -.310E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.116E-04 0.385E-04 -.128E-03
-.145E+02 -.494E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.185E-04 -.644E-04 -.232E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.279E-05 -.486E-04 -.219E-04
-.170E+02 -.483E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.347E-04 -.362E-04 0.865E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.213E-05 0.477E-04 -.629E-04
-.359E+02 0.376E+02 -.270E+02 0.418E+02 -.404E+02 0.227E+02 -.589E+01 0.281E+01 0.430E+01 0.234E-04 -.570E-04 0.135E-04
0.462E+02 0.540E+02 -.970E+02 -.521E+02 -.586E+02 0.937E+02 0.584E+01 0.459E+01 0.333E+01 0.370E-04 -.342E-04 0.121E-03
0.474E+02 -.763E+02 -.145E+03 -.524E+02 0.829E+02 0.145E+03 0.498E+01 -.662E+01 0.537E+00 0.376E-04 -.918E-04 0.138E-03
-.267E+02 0.753E+02 -.164E+03 0.294E+02 -.830E+02 0.165E+03 -.267E+01 0.771E+01 -.606E+00 0.237E-04 -.118E-04 0.209E-03
0.288E+02 -.204E+01 -.207E+03 -.322E+02 -.489E+00 0.214E+03 0.335E+01 0.254E+01 -.711E+01 0.688E-05 0.475E-04 0.255E-03
-.837E+02 0.110E+02 -.169E+03 0.913E+02 -.122E+02 0.172E+03 -.759E+01 0.113E+01 -.317E+01 -.397E-04 0.627E-04 0.688E-04
-.583E+02 0.243E+02 -.116E+03 0.655E+02 -.281E+02 0.116E+03 -.721E+01 0.388E+01 -.475E+00 -.105E-03 0.590E-04 0.614E-04
0.360E+02 -.148E+02 -.490E+02 -.381E+02 0.144E+02 0.410E+02 0.207E+01 0.400E+00 0.799E+01 -.532E-04 0.563E-04 0.170E-03
-----------------------------------------------------------------------------------------------
-.142E+03 -.134E+02 0.101E+03 0.711E-14 -.419E-12 -.163E-11 0.142E+03 0.135E+02 -.101E+03 -.732E-03 0.220E-03 0.216E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.26718 1.23594 9.03527 0.007893 0.071209 0.082805
3.66106 1.17648 7.18767 -0.083680 -0.049748 -0.070076
2.94738 0.85269 14.25663 0.017552 -0.017862 -0.014772
0.99803 3.84199 3.49839 -0.000789 -0.014908 -0.026180
0.92978 3.69051 10.82869 -0.054543 0.550562 -0.605480
3.44424 3.58223 5.34808 -0.015540 0.016444 -0.073606
3.37933 3.34532 12.55441 -0.001247 -0.014395 0.009305
1.27502 6.11905 8.94058 -0.114103 -0.248343 0.249258
3.71848 6.05153 7.17620 -0.032061 -0.001049 0.048567
3.20044 5.72941 14.46407 0.010246 0.034124 -0.028477
1.12555 8.69968 3.42592 0.002281 -0.005895 -0.039726
0.87972 8.50451 10.85204 0.353588 -0.179785 -0.046088
3.52367 8.46319 5.34492 -0.023229 -0.032703 -0.085568
3.39268 8.16813 12.63262 0.006193 0.017402 0.007541
6.10762 1.65626 9.05200 0.033261 -0.033784 -0.233197
8.49177 0.93238 7.21226 0.072461 -0.035810 -0.106744
7.94146 1.17654 14.45122 0.003567 0.007414 -0.011539
5.83352 3.56430 3.47173 0.046491 -0.018050 0.002135
5.86619 4.10686 10.79164 -0.252114 0.852696 -0.166192
8.27190 3.35527 5.36817 0.016777 0.061819 -0.083216
8.19722 3.43063 12.55396 0.011492 -0.010862 0.016155
6.17952 6.58324 9.01489 -0.048741 -0.080408 0.110016
8.55411 5.86025 7.13902 0.078235 0.017962 0.018024
7.95590 6.37349 15.21514 -0.022998 0.009932 0.017508
5.90472 8.44158 3.44976 0.045415 -0.005919 0.009444
5.76895 8.98089 10.84413 0.401121 -0.661845 0.574856
8.37029 8.25424 5.29668 -0.000969 0.005580 -0.102133
8.22397 8.32563 12.75436 0.018167 0.008340 -0.033349
9.40217 3.75210 15.26297 -0.005538 -0.013085 0.013109
5.29625 2.12457 15.16251 -0.009098 -0.023150 -0.002655
5.46450 5.05365 16.22786 0.033580 0.028474 -0.015092
0.71586 0.13636 2.41315 -0.018987 -0.013544 0.019532
0.81247 0.26809 10.26461 -0.112064 -0.002656 -0.048861
2.95595 2.33409 6.28018 0.004343 0.010567 0.032348
2.87977 1.80822 12.92739 0.033342 0.000863 -0.024238
1.52298 2.60614 2.51270 -0.000455 0.035632 0.008859
1.54023 2.68306 9.71409 -0.027943 -0.183178 -0.071256
4.09311 4.75867 6.26793 0.020875 -0.070159 -0.009298
3.52029 4.23541 13.92439 0.006514 -0.045909 -0.033412
4.55121 2.99832 4.30469 0.034902 -0.022373 0.005550
4.38808 3.64155 11.25262 -0.485261 -0.687313 1.115418
2.18853 4.23180 4.54635 -0.038233 0.020111 0.016974
1.96392 3.97193 12.01032 0.007605 -0.009374 0.019162
2.62337 0.67269 8.33914 0.033119 -0.007317 -0.019172
1.48907 0.64474 14.94940 -0.030886 0.002959 0.013062
0.15487 1.39806 7.86665 -0.037889 0.025881 -0.028224
8.75186 2.22155 15.43502 -0.001486 0.009601 -0.014736
0.51322 5.05839 2.56222 -0.012438 -0.016602 0.021430
0.70919 5.12423 10.09557 -0.318431 0.197332 -0.528442
3.02272 7.21988 6.27604 -0.013191 0.054963 -0.014385
3.70890 6.70328 13.24928 0.004778 0.003254 0.013537
1.63395 7.41927 2.49064 0.004551 0.006520 0.021968
1.42195 7.57198 9.64712 -0.036750 0.137246 0.035419
4.12804 9.65686 6.27762 0.021797 -0.025840 0.020964
3.69373 9.21356 13.84294 0.001595 0.006202 -0.019732
4.66246 7.87516 4.34001 0.018554 0.003192 0.026500
4.30427 8.46799 11.32250 0.147091 -0.050485 0.014827
2.29383 9.09885 4.49412 -0.013112 0.026436 0.031736
1.84464 8.38923 12.16560 -0.019179 -0.001049 -0.005948
2.71832 5.61416 8.38898 0.073250 0.018611 -0.077210
0.29828 6.24693 7.65250 -0.022453 0.066417 -0.090536
8.89175 5.17956 15.93125 0.029658 -0.007764 0.007725
5.45539 9.61367 2.44053 0.010960 -0.011350 0.010014
5.62667 0.77018 10.33534 0.067559 -0.056217 0.261432
7.98371 1.88743 6.00096 -0.025519 0.026463 0.037015
7.66617 1.95418 13.03286 -0.003821 0.012901 -0.011536
6.35701 2.29581 2.52869 -0.008923 0.024346 0.002682
6.43805 3.15202 9.60232 0.089162 -0.056466 0.197525
8.58441 4.32326 6.63513 -0.009675 -0.091996 -0.037192
9.04227 4.14837 13.72100 -0.004625 0.001471 -0.015455
9.52025 3.19714 4.34711 0.055642 -0.031297 -0.000304
9.24097 3.16960 11.40424 1.090586 -0.341937 -1.736068
6.99792 3.93761 4.54986 -0.049970 0.012669 0.008176
6.90218 4.23103 12.04713 -0.005746 0.020128 -0.009565
7.41242 0.93823 8.42198 -0.101401 0.024443 0.083803
6.50423 0.97712 15.23446 0.009685 -0.005305 0.003065
4.97103 1.80017 7.90876 0.073780 0.016636 0.093358
3.83413 1.49988 15.48918 -0.002818 0.004086 -0.001654
5.41868 4.75313 2.46881 -0.008555 -0.000443 -0.012791
5.74676 5.63036 10.25498 -0.189201 0.054797 -0.322988
8.06872 6.76718 5.88244 -0.033346 0.042848 0.003463
8.23708 6.98040 13.69717 -0.003838 -0.007328 0.001342
6.39711 7.15869 2.51079 0.006072 0.014943 0.009125
6.33702 8.08299 9.61921 -0.018447 0.125428 -0.050901
8.68662 9.19276 6.58866 0.011461 -0.023069 0.017491
8.64732 9.52226 13.91025 -0.003300 0.016870 0.011653
9.61757 8.12097 4.27619 0.059708 -0.025281 0.020582
9.14544 8.06230 11.37809 -0.680403 0.459011 1.634394
7.10030 8.85098 4.48158 -0.053819 0.036204 -0.000954
6.77726 8.81425 12.15646 -0.019345 -0.001391 -0.004211
7.58212 6.04937 8.42080 -0.024760 -0.005106 -0.004462
6.48024 5.68869 15.11518 -0.034071 -0.015244 0.003031
5.08724 6.62838 7.82197 0.011605 0.023010 -0.045464
4.01991 5.73958 15.89766 0.007546 -0.010628 0.026612
5.56817 3.41126 16.11224 0.009413 0.030905 0.007475
5.24186 2.52017 13.55477 -0.007721 0.008180 -0.026070
8.04949 7.55217 16.34743 0.011803 0.008932 0.005104
1.17731 3.58310 15.81202 0.002688 0.005179 0.009415
1.68414 6.23632 14.79481 -0.027895 0.008539 0.021740
5.79207 5.47993 17.77623 0.055665 -0.018496 0.007626
3.33625 6.92455 18.81970 0.036833 -0.033325 0.068899
1.02357 1.08016 2.50940 0.002949 -0.017241 -0.013305
1.96461 2.89022 1.69598 0.006875 -0.015918 -0.004372
0.95330 5.95270 2.56317 0.010741 0.011632 -0.011366
2.06511 7.66796 1.65659 -0.000540 -0.016120 0.001199
5.79054 0.80606 2.52761 0.002048 -0.015921 -0.027033
6.73324 2.56133 1.67351 0.000886 -0.012689 0.005594
5.79317 5.67532 2.53398 0.013021 0.019629 -0.009442
6.78672 7.41141 1.65765 0.004644 -0.017984 0.007081
5.99450 2.15786 13.03432 0.008298 0.011185 -0.009538
0.80207 0.09399 14.52538 -0.000748 0.004749 0.002344
7.45679 8.31632 16.25355 0.008829 0.002774 0.018943
1.47585 2.65311 15.87068 0.000503 0.004200 0.007540
1.31138 5.92179 15.63861 0.012922 0.017354 -0.013198
6.68918 5.33238 18.12063 -0.071469 0.004447 -0.026550
4.19407 6.45795 18.85346 -0.009153 0.025859 -0.009933
3.11214 6.86506 17.87462 -0.029658 0.034356 -0.037566
-----------------------------------------------------------------------------------
total drift: 0.074318 0.066444 0.035866
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2681550333 eV
energy without entropy= -847.2797508695 energy(sigma->0) = -847.27202031
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.983 0.499 2.113
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.625 0.975 0.495 2.096
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.116
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.514 2.119
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.469 2.032
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.939
29 0.624 0.960 0.478 2.062
30 0.626 0.970 0.488 2.084
31 0.624 0.968 0.489 2.081
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.976 0.006 4.219
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.001 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.962 0.006 4.204
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.990 0.006 4.230
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.231
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.953 0.006 4.199
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.240 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.243 2.968 0.008 4.219
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.973 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.949 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.984 0.006 4.230
93 1.231 3.007 0.005 4.242
94 1.239 2.973 0.006 4.219
95 1.232 2.986 0.005 4.222
96 1.243 2.986 0.010 4.239
97 1.244 2.955 0.011 4.209
98 1.244 2.960 0.011 4.215
99 1.244 2.959 0.011 4.214
100 1.240 2.961 0.010 4.212
101 1.251 2.931 0.015 4.197
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 0.146 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.152 0.006 0.000 0.158
116 0.155 0.006 0.000 0.161
117 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 108.14 239.31 16.12 363.57
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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): 216.678
User time (sec): 171.149
System time (sec): 45.529
Elapsed time (sec): 217.383
Maximum memory used (kb): 941636.
Average memory used (kb): N/A
Minor page faults: 191333
Major page faults: 0
Voluntary context switches: 14644