iterations/neb0_image05_iter4_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 20:32:26
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 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.348 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.323 0.593 0.616- 39 1.62 99 1.64 51 1.64 94 1.65
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.840 0.539- 51 1.61 57 1.62 55 1.63 59 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.656 0.651- 92 1.63 97 1.64 82 1.65 62 1.68
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.544 0.216 0.651- 95 1.60 78 1.62 96 1.64 76 1.67
31 0.594 0.499 0.706- 100 1.56 92 1.59 95 1.60 94 2.21
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.303 0.187 0.552- 3 1.64 7 1.65
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.357 0.438 0.595- 10 1.62 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.67
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.152 0.072 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 17 1.65 29 1.68
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.377 0.688 0.562- 14 1.61 10 1.64
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.592- 3 1.62 14 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.184 0.865 0.520- 12 1.63 14 1.63
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.925 0.540 0.678- 29 1.67 24 1.68
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.783 0.200 0.556- 21 1.64 17 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.920 0.428 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.436 0.515- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.150 0.662- 30 1.62 3 1.65
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.833 0.718 0.586- 28 1.65 24 1.65
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.594- 17 1.66 28 1.71
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.68
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.671 0.575 0.655- 31 1.59 24 1.63
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.406 0.605 0.677- 10 1.65 31 2.21
95 0.569 0.338 0.695- 31 1.60 30 1.60
96 0.542 0.270 0.584- 110 0.98 30 1.64
97 0.829 0.779 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.165 0.646 0.626- 114 0.97 10 1.64
100 0.686 0.488 0.760- 115 0.93 31 1.56
101 0.435 0.641 0.782- 116 1.05
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.614 0.228 0.560- 96 0.98
111 0.082 0.015 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.148 0.269 0.675- 98 0.98
114 0.119 0.613 0.660- 99 0.97
115 0.773 0.519 0.770- 100 0.93
116 0.508 0.598 0.809- 101 1.05
117 0.352 0.696 0.731-
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)
0.125458640 0.129440610 0.386015120
0.371127790 0.123339160 0.307150860
0.303566890 0.088587840 0.609014470
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343116830 0.347526360 0.536649320
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.323103090 0.593487100 0.615791770
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343216900 0.839802880 0.538943670
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.813577960 0.121292210 0.616616480
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835878930 0.353044660 0.536010950
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.816757420 0.656447180 0.651351950
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838714950 0.855590820 0.544811230
0.964858940 0.387122760 0.650880850
0.544201040 0.216110550 0.650514050
0.593568500 0.498764910 0.705687890
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302512270 0.187194920 0.552433940
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.356855180 0.438275560 0.594931990
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195714750 0.406585450 0.513772070
0.264636230 0.071637870 0.356300840
0.151650500 0.071665280 0.637378920
0.011309780 0.146078830 0.336132900
0.896799970 0.229964440 0.658106310
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.376918720 0.688036870 0.562301380
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374843240 0.944072290 0.591612740
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184346730 0.865051250 0.519591880
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.925391740 0.539856930 0.678283560
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783459380 0.200362580 0.556004140
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920033610 0.428335780 0.586066610
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703440660 0.435907860 0.514544420
0.756106810 0.098888730 0.359836870
0.667887320 0.097596550 0.650975300
0.505562790 0.187344010 0.337930610
0.394372990 0.150370570 0.662457920
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.832930220 0.718049090 0.585878620
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886258350 0.977976100 0.593540990
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690857100 0.907014890 0.519253680
0.773522520 0.623413830 0.359786520
0.671144960 0.575426390 0.655058470
0.517488120 0.682834440 0.334225970
0.405556800 0.604831080 0.677321600
0.569000660 0.338406600 0.695059040
0.541975250 0.269530300 0.583928880
0.829132710 0.779212820 0.698657100
0.120802890 0.366062340 0.673169300
0.165497850 0.646332310 0.625872900
0.685968930 0.488236740 0.759979040
0.435275090 0.641179430 0.781726030
0.100458740 0.113454070 0.107461230
0.197031780 0.299209550 0.072740640
0.093246940 0.613493230 0.109756190
0.207345730 0.789519700 0.071059290
0.589663470 0.085324850 0.108238540
0.686406930 0.265457860 0.071781510
0.589933780 0.585027150 0.108510550
0.691895640 0.763191920 0.071104820
0.614442520 0.228269740 0.560369930
0.081755390 0.014774720 0.619059080
0.768034670 0.857517340 0.694765310
0.148145240 0.269381430 0.674648930
0.118504800 0.613188910 0.659871740
0.773378520 0.519124830 0.769797600
0.507809460 0.597622870 0.809458210
0.352144370 0.696424820 0.730811260
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)
0.12545864 0.12944061 0.38601512
0.37112779 0.12333916 0.30715086
0.30356689 0.08858784 0.60901447
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34311683 0.34752636 0.53664932
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32310309 0.59348710 0.61579177
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34321690 0.83980288 0.53894367
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81357796 0.12129221 0.61661648
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83587893 0.35304466 0.53601095
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81675742 0.65644718 0.65135195
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83871495 0.85559082 0.54481123
0.96485894 0.38712276 0.65088085
0.54420104 0.21611055 0.65051405
0.59356850 0.49876491 0.70568789
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30251227 0.18719492 0.55243394
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35685518 0.43827556 0.59493199
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19571475 0.40658545 0.51377207
0.26463623 0.07163787 0.35630084
0.15165050 0.07166528 0.63737892
0.01130978 0.14607883 0.33613290
0.89679997 0.22996444 0.65810631
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37691872 0.68803687 0.56230138
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37484324 0.94407229 0.59161274
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18434673 0.86505125 0.51959188
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92539174 0.53985693 0.67828356
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78345938 0.20036258 0.55600414
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92003361 0.42833578 0.58606661
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70344066 0.43590786 0.51454442
0.75610681 0.09888873 0.35983687
0.66788732 0.09759655 0.65097530
0.50556279 0.18734401 0.33793061
0.39437299 0.15037057 0.66245792
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83293022 0.71804909 0.58587862
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88625835 0.97797610 0.59354099
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69085710 0.90701489 0.51925368
0.77352252 0.62341383 0.35978652
0.67114496 0.57542639 0.65505847
0.51748812 0.68283444 0.33422597
0.40555680 0.60483108 0.67732160
0.56900066 0.33840660 0.69505904
0.54197525 0.26953030 0.58392888
0.82913271 0.77921282 0.69865710
0.12080289 0.36606234 0.67316930
0.16549785 0.64633231 0.62587290
0.68596893 0.48823674 0.75997904
0.43527509 0.64117943 0.78172603
0.10045874 0.11345407 0.10746123
0.19703178 0.29920955 0.07274064
0.09324694 0.61349323 0.10975619
0.20734573 0.78951970 0.07105929
0.58966347 0.08532485 0.10823854
0.68640693 0.26545786 0.07178151
0.58993378 0.58502715 0.10851055
0.69189564 0.76319192 0.07110482
0.61444252 0.22826974 0.56036993
0.08175539 0.01477472 0.61905908
0.76803467 0.85751734 0.69476531
0.14814524 0.26938143 0.67464893
0.11850480 0.61318891 0.65987174
0.77337852 0.51912483 0.76979760
0.50780946 0.59762287 0.80945821
0.35214437 0.69642482 0.73081126
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95805292 0.86322826 14.26779612
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34344019 3.38640806 12.57244854
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.14841990 5.78312822 14.42657253
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34441530 8.18330800 12.62619984
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.92776399 1.18191011 14.44589358
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14507178 3.44018014 12.55749301
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.95874566 6.39663139 15.25966505
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17270686 8.33715074 12.76366316
9.40189427 3.77224805 15.24862827
5.30286908 2.10585035 15.24003500
5.78392141 4.86012489 16.53263007
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94777636 1.82408720 12.94224557
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.47731107 4.27069730 13.93787628
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90710715 3.96189873 12.03648765
2.57870011 0.69806233 8.34730206
1.47773100 0.69832942 14.93230938
0.11020612 1.42343886 7.87481402
8.73870588 2.24084709 15.41790404
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.67281662 6.70445143 13.17341679
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65259248 9.19934250 13.86011396
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79633353 8.42933620 12.17283230
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.01731324 5.26053868 15.89061019
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63427891 1.95239710 13.02588707
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96510191 4.17384091 13.73018100
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85455089 4.24762568 12.05458202
7.36774671 0.96360343 8.43014304
6.50810777 0.95101201 15.25084102
4.92636561 1.82553998 7.91693019
3.84289661 1.46525895 15.51985216
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.11633860 6.99690011 13.72577683
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63598497 9.52971207 13.90528838
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73193266 8.83824333 12.16490905
7.53745096 6.07474385 8.42896346
6.53985126 5.60713888 15.34650022
5.04256984 6.65375729 7.83013907
3.95187524 5.89366759 15.86807370
5.54452451 3.29754220 16.28362077
5.28118027 2.62638949 13.68009894
8.07933445 7.59289907 16.36791497
1.17714202 3.56702858 15.77079495
1.61266401 6.29806885 14.66275002
6.68430076 4.75753503 17.80454576
4.24145976 6.24785754 18.31402728
0.97890211 1.10553276 2.51756731
1.91994071 2.91559360 1.70414444
0.90862802 5.97807435 2.57133290
2.02044314 7.69333260 1.66475431
5.74586954 0.83143264 2.53577788
6.68856878 2.58670633 1.68167425
5.74850353 5.70069176 2.54215044
6.74205252 7.43678629 1.66582097
5.98732454 2.22433339 13.12816740
0.79665068 0.14396960 14.50311803
7.48397560 8.35592337 16.27673936
1.44357463 2.62493886 15.80545924
1.15474869 5.97510896 15.45926397
7.53604778 5.05851846 18.03457184
4.94825788 5.82342848 18.96372792
3.43140743 6.78618630 17.12121234
--------------------------------------------------------------------------------------------------------
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 1345
Maximum index for augmentation-charges 1358 (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) : 0.4227900E+04 (-0.2385375E+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 = 45999.07533087
-Hartree energ DENC = -76118.24119038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.95480157
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03180748
eigenvalues EBANDS = -1924.98114113
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.89952481 eV
energy without entropy = 4227.86771733 energy(sigma->0) = 4227.88892232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4651759E+04 (-0.4553777E+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 = 45999.07533087
-Hartree energ DENC = -76118.24119038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.95480157
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01267635
eigenvalues EBANDS = -6576.72123867
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.85970387 eV
energy without entropy = -423.87238021 energy(sigma->0) = -423.86392931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5145332E+03 (-0.5121442E+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 = 45999.07533087
-Hartree energ DENC = -76118.24119038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.95480157
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02507691
eigenvalues EBANDS = -7091.26682822
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -938.39289284 eV
energy without entropy = -938.41796976 energy(sigma->0) = -938.40125181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1240241E+02 (-0.1235594E+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 = 45999.07533087
-Hartree energ DENC = -76118.24119038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.95480157
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02522563
eigenvalues EBANDS = -7103.66938946
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -950.79530536 eV
energy without entropy = -950.82053099 energy(sigma->0) = -950.80371390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.3959590E+00 (-0.3954372E+00)
number of electron 560.0000195 magnetization
augmentation part 51.8961742 magnetization
Broyden mixing:
rms(total) = 0.81453E+01 rms(broyden)= 0.81397E+01
rms(prec ) = 0.84599E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.07533087
-Hartree energ DENC = -76118.24119038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.95480157
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02526507
eigenvalues EBANDS = -7104.06538791
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.19126438 eV
energy without entropy = -951.21652944 energy(sigma->0) = -951.19968607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1089722E+03 (-0.4749862E+02)
number of electron 560.0000168 magnetization
augmentation part 42.1558663 magnetization
Broyden mixing:
rms(total) = 0.37750E+01 rms(broyden)= 0.37726E+01
rms(prec ) = 0.38080E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1275
1.1275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.07533087
-Hartree energ DENC = -77431.10168254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.98783199
PAW double counting = 45914.26250245 -45517.68640881
entropy T*S EENTRO = 0.02021366
eigenvalues EBANDS = -5742.49406081
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.21910219 eV
energy without entropy = -842.23931585 energy(sigma->0) = -842.22584008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.5346887E+00 (-0.1465123E+01)
number of electron 560.0000166 magnetization
augmentation part 41.5382099 magnetization
Broyden mixing:
rms(total) = 0.14656E+01 rms(broyden)= 0.14654E+01
rms(prec ) = 0.14940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2711
1.2711 1.2711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.07533087
-Hartree energ DENC = -77635.11781754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.50764270
PAW double counting = 65425.46818835 -65028.47618492
entropy T*S EENTRO = 0.02181699
eigenvalues EBANDS = -5548.88056096
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.68441352 eV
energy without entropy = -841.70623051 energy(sigma->0) = -841.69168585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3533503E+00 (-0.9869435E-01)
number of electron 560.0000166 magnetization
augmentation part 41.7073863 magnetization
Broyden mixing:
rms(total) = 0.60377E+00 rms(broyden)= 0.60374E+00
rms(prec ) = 0.62126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
1.0781 1.0781 2.4478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.07533087
-Hartree energ DENC = -77736.48943697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.58311688
PAW double counting = 75539.51336860 -75142.65306913
entropy T*S EENTRO = 0.01758609
eigenvalues EBANDS = -5451.09513052
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.33106319 eV
energy without entropy = -841.34864928 energy(sigma->0) = -841.33692522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.4179588E-01 (-0.4329224E-01)
number of electron 560.0000166 magnetization
augmentation part 41.6650763 magnetization
Broyden mixing:
rms(total) = 0.95596E-01 rms(broyden)= 0.95535E-01
rms(prec ) = 0.10780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4222
2.5254 1.1411 1.1411 0.8811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.07533087
-Hartree energ DENC = -77856.81495507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.99282982
PAW double counting = 83155.55125504 -82759.17502351
entropy T*S EENTRO = 0.01672929
eigenvalues EBANDS = -5335.65260475
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.28926731 eV
energy without entropy = -841.30599660 energy(sigma->0) = -841.29484374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.2375264E-02 (-0.7674574E-02)
number of electron 560.0000166 magnetization
augmentation part 41.6197667 magnetization
Broyden mixing:
rms(total) = 0.66788E-01 rms(broyden)= 0.66750E-01
rms(prec ) = 0.76192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3781
2.5523 1.6056 1.0167 1.0167 0.6993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.07533087
-Hartree energ DENC = -77880.86406823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.72176313
PAW double counting = 83138.33625313 -82741.97554744
entropy T*S EENTRO = 0.01527029
eigenvalues EBANDS = -5312.31306480
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.28689204 eV
energy without entropy = -841.30216234 energy(sigma->0) = -841.29198214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1977739E-02 (-0.1067594E-02)
number of electron 560.0000166 magnetization
augmentation part 41.6229705 magnetization
Broyden mixing:
rms(total) = 0.33168E-01 rms(broyden)= 0.33163E-01
rms(prec ) = 0.43391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4317
2.5742 2.1125 1.0573 1.0573 0.9941 0.7946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.07533087
-Hartree energ DENC = -77897.37851469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.93919984
PAW double counting = 82808.28624253 -82411.83481542
entropy T*S EENTRO = 0.01512527
eigenvalues EBANDS = -5296.10465369
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.28491430 eV
energy without entropy = -841.30003957 energy(sigma->0) = -841.28995606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.1661312E-02 (-0.6133578E-03)
number of electron 560.0000166 magnetization
augmentation part 41.6246911 magnetization
Broyden mixing:
rms(total) = 0.12987E-01 rms(broyden)= 0.12978E-01
rms(prec ) = 0.23541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4946
2.9175 2.5338 1.1417 1.1417 0.9692 0.9692 0.7893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.07533087
-Hartree energ DENC = -77914.05989237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.07686365
PAW double counting = 82527.12001573 -82130.59973131
entropy T*S EENTRO = 0.01495418
eigenvalues EBANDS = -5279.62796474
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.28325299 eV
energy without entropy = -841.29820717 energy(sigma->0) = -841.28823772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1333603E-02 (-0.4994922E-03)
number of electron 560.0000166 magnetization
augmentation part 41.6276058 magnetization
Broyden mixing:
rms(total) = 0.12566E-01 rms(broyden)= 0.12558E-01
rms(prec ) = 0.17610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4555
2.9148 2.5492 1.1449 1.1449 1.1447 1.1447 0.8003 0.8003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.07533087
-Hartree energ DENC = -77930.18912157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.16865833
PAW double counting = 82367.19658036 -81970.62722121
entropy T*S EENTRO = 0.01476263
eigenvalues EBANDS = -5263.64074700
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.28458659 eV
energy without entropy = -841.29934922 energy(sigma->0) = -841.28950747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2856562E-02 (-0.2365374E-03)
number of electron 560.0000166 magnetization
augmentation part 41.6265937 magnetization
Broyden mixing:
rms(total) = 0.92775E-02 rms(broyden)= 0.92710E-02
rms(prec ) = 0.13097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3892
2.9980 2.5452 1.4077 1.1137 1.1137 1.0766 0.8113 0.8113 0.6254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.07533087
-Hartree energ DENC = -77937.00729157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.19513050
PAW double counting = 82423.29884606 -82026.73767174
entropy T*S EENTRO = 0.01482138
eigenvalues EBANDS = -5256.84377965
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.28744316 eV
energy without entropy = -841.30226453 energy(sigma->0) = -841.29238361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2738629E-02 (-0.5068452E-04)
number of electron 560.0000166 magnetization
augmentation part 41.6258474 magnetization
Broyden mixing:
rms(total) = 0.48948E-02 rms(broyden)= 0.48927E-02
rms(prec ) = 0.81459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6525
4.6373 2.7582 2.4729 1.0121 1.0121 1.0777 1.0777 0.8105 0.8333 0.8333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.07533087
-Hartree energ DENC = -77943.10874749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.21834531
PAW double counting = 82462.66729518 -82066.10627426
entropy T*S EENTRO = 0.01484098
eigenvalues EBANDS = -5250.76814336
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.29018178 eV
energy without entropy = -841.30502276 energy(sigma->0) = -841.29512878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4517464E-02 (-0.1087818E-03)
number of electron 560.0000166 magnetization
augmentation part 41.6250601 magnetization
Broyden mixing:
rms(total) = 0.38756E-02 rms(broyden)= 0.38717E-02
rms(prec ) = 0.47102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6534
5.1812 2.6801 2.5085 1.0154 1.0154 1.1082 1.1082 0.9920 0.9920 0.7932
0.7932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.07533087
-Hartree energ DENC = -77952.67856608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.24331301
PAW double counting = 82519.66916901 -82123.11188061
entropy T*S EENTRO = 0.01490357
eigenvalues EBANDS = -5241.22414001
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.29469925 eV
energy without entropy = -841.30960282 energy(sigma->0) = -841.29966711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1203006E-02 (-0.3639451E-04)
number of electron 560.0000166 magnetization
augmentation part 41.6247774 magnetization
Broyden mixing:
rms(total) = 0.24639E-02 rms(broyden)= 0.24605E-02
rms(prec ) = 0.31062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6341
5.5622 2.6904 2.4886 1.5532 1.0533 1.0533 0.9975 0.9975 0.9965 0.7935
0.7117 0.7117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.07533087
-Hartree energ DENC = -77954.16057830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.24539047
PAW double counting = 82507.17365647 -82110.61617042
entropy T*S EENTRO = 0.01491647
eigenvalues EBANDS = -5239.74561881
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.29590225 eV
energy without entropy = -841.31081872 energy(sigma->0) = -841.30087441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.8699277E-03 (-0.3476563E-05)
number of electron 560.0000166 magnetization
augmentation part 41.6247734 magnetization
Broyden mixing:
rms(total) = 0.16669E-02 rms(broyden)= 0.16664E-02
rms(prec ) = 0.21139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7525
6.4329 2.9462 2.5139 2.2785 0.9597 0.9597 1.0759 1.0759 0.9934 0.9934
0.9824 0.7854 0.7854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.07533087
-Hartree energ DENC = -77954.91004187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.24205604
PAW double counting = 82498.23937493 -82101.68189741
entropy T*S EENTRO = 0.01494195
eigenvalues EBANDS = -5238.99370769
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.29677218 eV
energy without entropy = -841.31171414 energy(sigma->0) = -841.30175283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.7625884E-03 (-0.5529007E-05)
number of electron 560.0000166 magnetization
augmentation part 41.6250436 magnetization
Broyden mixing:
rms(total) = 0.68608E-03 rms(broyden)= 0.68478E-03
rms(prec ) = 0.89887E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8090
7.1938 3.3833 2.5763 2.3834 1.3374 1.0126 1.0126 1.0783 1.0783 0.9796
0.8106 0.8106 0.8349 0.8349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.07533087
-Hartree energ DENC = -77955.65856381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.23686898
PAW double counting = 82496.40591660 -82099.84811908
entropy T*S EENTRO = 0.01496776
eigenvalues EBANDS = -5238.24110709
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.29753477 eV
energy without entropy = -841.31250253 energy(sigma->0) = -841.30252402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.1863370E-03 (-0.3104726E-05)
number of electron 560.0000166 magnetization
augmentation part 41.6251208 magnetization
Broyden mixing:
rms(total) = 0.59910E-03 rms(broyden)= 0.59801E-03
rms(prec ) = 0.69425E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7908
7.4590 3.5753 2.6534 2.4244 1.0361 1.0361 1.1431 1.1431 1.1351 1.1351
0.9588 0.8225 0.8225 0.7584 0.7584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.07533087
-Hartree energ DENC = -77955.80446617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.23661478
PAW double counting = 82496.99318651 -82100.43529130
entropy T*S EENTRO = 0.01497582
eigenvalues EBANDS = -5238.09524260
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.29772111 eV
energy without entropy = -841.31269693 energy(sigma->0) = -841.30271305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.5763119E-04 (-0.5062859E-06)
number of electron 560.0000166 magnetization
augmentation part 41.6250664 magnetization
Broyden mixing:
rms(total) = 0.38166E-03 rms(broyden)= 0.38155E-03
rms(prec ) = 0.44485E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7800
7.4920 3.7094 2.6488 2.4090 1.4788 1.2551 1.2032 1.2032 1.0066 1.0066
0.8102 0.8102 0.9197 0.9197 0.8037 0.8037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.07533087
-Hartree energ DENC = -77955.86518679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.23787902
PAW double counting = 82496.01001094 -82099.45182612
entropy T*S EENTRO = 0.01497598
eigenvalues EBANDS = -5238.03613364
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.29777874 eV
energy without entropy = -841.31275472 energy(sigma->0) = -841.30277073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2784614E-04 (-0.1909119E-06)
number of electron 560.0000166 magnetization
augmentation part 41.6250405 magnetization
Broyden mixing:
rms(total) = 0.23147E-03 rms(broyden)= 0.23138E-03
rms(prec ) = 0.27913E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8599
7.7818 4.4890 2.8129 2.5510 2.1441 1.1052 1.1052 1.1023 1.1023 1.2174
1.0708 1.0708 0.8163 0.8163 0.8571 0.7880 0.7880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.07533087
-Hartree energ DENC = -77955.89052661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.23843176
PAW double counting = 82496.34810513 -82099.78976751
entropy T*S EENTRO = 0.01497621
eigenvalues EBANDS = -5238.01152743
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.29780658 eV
energy without entropy = -841.31278279 energy(sigma->0) = -841.30279865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1895920E-04 (-0.1719506E-06)
number of electron 560.0000166 magnetization
augmentation part 41.6250167 magnetization
Broyden mixing:
rms(total) = 0.93306E-04 rms(broyden)= 0.93186E-04
rms(prec ) = 0.11639E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8525
7.9258 4.6126 2.9153 2.5172 2.2327 1.4314 1.0758 1.0758 1.1191 1.1191
1.1480 1.1480 0.9417 0.8192 0.8192 0.8208 0.8118 0.8118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.07533087
-Hartree energ DENC = -77955.92031051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.23918481
PAW double counting = 82496.25916683 -82099.70062758
entropy T*S EENTRO = 0.01497682
eigenvalues EBANDS = -5237.98271778
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.29782554 eV
energy without entropy = -841.31280237 energy(sigma->0) = -841.30281782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2551242E-05 (-0.1004584E-06)
number of electron 560.0000166 magnetization
augmentation part 41.6250167 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.07533087
-Hartree energ DENC = -77955.93458830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.23934855
PAW double counting = 82496.50291072 -82099.94436954
entropy T*S EENTRO = 0.01497703
eigenvalues EBANDS = -5237.96860842
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.29782810 eV
energy without entropy = -841.31280513 energy(sigma->0) = -841.30282044
--------------------------------------------------------------------------------------------------------
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 -90.2601 2 -90.2754 3 -90.1846 4 -89.9703 5 -90.0226
6 -90.2177 7 -90.2974 8 -90.1525 9 -90.2214 10 -89.6546
11 -89.9442 12 -90.3611 13 -90.2054 14 -90.1506 15 -90.4091
16 -90.2561 17 -91.1425 18 -89.9839 19 -90.3396 20 -90.1890
21 -90.4102 22 -90.2011 23 -90.1535 24 -90.7116 25 -89.9633
26 -90.5101 27 -90.1838 28 -91.1948 29 -90.7696 30 -90.6144
31 -91.0278 32 -75.4675 33 -76.2465 34 -76.1376 35 -75.9670
36 -76.4814 37 -76.0701 38 -76.1318 39 -75.7101 40 -76.0677
41 -76.1907 42 -76.0760 43 -75.6855 44 -76.1586 45 -76.2756
46 -76.1617 47 -76.7078 48 -75.4956 49 -75.9520 50 -76.0912
51 -75.9295 52 -76.4530 53 -76.1681 54 -76.1458 55 -76.1361
56 -76.0558 57 -76.2302 58 -76.0564 59 -76.2638 60 -76.0917
61 -76.0501 62 -76.5204 63 -75.4952 64 -76.4468 65 -76.1206
66 -76.8803 67 -76.5322 68 -76.3771 69 -76.1041 70 -76.5520
71 -76.0786 72 -76.3128 73 -76.0620 74 -76.5006 75 -76.2355
76 -76.7260 77 -76.2558 78 -76.3172 79 -75.5216 80 -76.0616
81 -76.0797 82 -76.5576 83 -76.5174 84 -76.1886 85 -76.1451
86 -76.9071 87 -76.0558 88 -76.4846 89 -76.0446 90 -76.4226
91 -76.1485 92 -76.5368 93 -76.1591 94 -75.4461 95 -76.8367
96 -76.4346 97 -76.3062 98 -76.2868 99 -75.7960 100 -76.5422
101 -73.7784 102 -38.9555 103 -40.6962 104 -38.9927 105 -40.6553
106 -38.9667 107 -40.7413 108 -38.9970 109 -40.7248 110 -40.4111
111 -40.2878 112 -40.5437 113 -40.1563 114 -39.9441 115 -41.3174
116 -37.9906 117 -38.0749
E-fermi : -0.3530 XC(G=0): -6.1589 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.9073 2.00000
3 -21.8239 2.00000
4 -21.8116 2.00000
5 -21.6325 2.00000
6 -21.5877 2.00000
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205 -4.2486 2.00000
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250 -3.2280 2.00000
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254 -3.1525 2.00000
255 -3.1285 2.00000
256 -3.1141 2.00000
257 -3.0938 2.00000
258 -3.0779 2.00000
259 -3.0650 2.00000
260 -3.0388 2.00000
261 -3.0274 2.00000
262 -2.9961 2.00000
263 -2.9909 2.00000
264 -2.9661 2.00000
265 -2.9540 2.00000
266 -2.8600 2.00000
267 -2.8289 2.00000
268 -2.8232 2.00000
269 -2.7957 2.00000
270 -2.7358 2.00000
271 -2.6872 2.00000
272 -2.6442 2.00000
273 -2.5825 2.00000
274 -2.5548 2.00000
275 -2.5157 2.00000
276 -2.4451 2.00000
277 -2.4419 2.00000
278 -2.3228 2.00000
279 -0.7761 2.01083
280 -0.5166 1.98881
281 2.0400 -0.00000
282 2.6463 -0.00000
283 3.0292 -0.00000
284 3.1457 -0.00000
285 3.6934 -0.00000
286 4.3592 -0.00000
287 4.4178 -0.00000
288 4.4347 -0.00000
289 4.4777 -0.00000
290 4.6101 -0.00000
291 4.6555 -0.00000
292 4.8727 -0.00000
293 4.9817 0.00000
294 5.1375 0.00000
295 5.2123 0.00000
296 5.2416 0.00000
297 5.3174 0.00000
298 5.3528 0.00000
299 5.4164 0.00000
300 5.4565 0.00000
301 5.4809 0.00000
302 5.5385 0.00000
303 5.7204 0.00000
304 5.7625 0.00000
305 5.7818 0.00000
306 5.8441 0.00000
307 5.9072 0.00000
308 5.9567 0.00000
309 6.0368 0.00000
310 6.0865 0.00000
311 6.1773 0.00000
312 6.2099 0.00000
313 6.2324 0.00000
314 6.2666 0.00000
315 6.3160 0.00000
316 6.3487 0.00000
317 6.3580 0.00000
318 6.3756 0.00000
319 6.4158 0.00000
320 6.4415 0.00000
321 6.4549 0.00000
322 6.5552 0.00000
323 6.5627 0.00000
324 6.5919 0.00000
325 6.6408 0.00000
326 6.6541 0.00000
327 6.6745 0.00000
328 6.7059 0.00000
329 6.7517 0.00000
330 6.7946 0.00000
331 6.8108 0.00000
332 6.8299 0.00000
333 6.8657 0.00000
334 6.8800 0.00000
335 6.9313 0.00000
336 6.9358 0.00000
337 6.9545 0.00000
338 6.9960 0.00000
339 7.0641 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.3941 2.00000
2 -21.9236 2.00000
3 -21.8550 2.00000
4 -21.7500 2.00000
5 -21.6634 2.00000
6 -21.5551 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
19.204 26.799 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.799 37.401 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.986
-0.003 -0.005 7.987 -0.000 0.000 14.905 -0.001 0.000
-0.001 -0.002 -0.000 7.986 -0.000 -0.001 14.904 -0.001
-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.905
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.013 0.075 -0.082 -0.007 -0.033
-7.078 3.881 -0.118 -0.008 -0.042 0.047 0.004 0.019
0.200 -0.118 5.979 0.059 -0.119 -1.968 -0.016 0.046
0.013 -0.008 0.059 6.441 0.021 -0.016 -2.147 -0.009
0.075 -0.042 -0.119 0.021 5.976 0.046 -0.009 -1.965
-0.082 0.047 -1.968 -0.016 0.046 0.667 0.005 -0.018
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-0.033 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ 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 57529.85333 57620.42868-69151.39526 24.35691 324.96617 -122.91290
Hartree 67558.85883 67306.47917-56909.36314 35.37831 380.03322 -92.29028
E(xc) -2609.31006 -2607.79299 -2609.35695 0.59544 -0.19712 -0.20505
Local ************************118154.55500 -42.22899 -724.56056 188.49217
n-local -799.96936 -790.06769 -774.92947 -8.92323 -4.36049 0.92125
augment 335.67289 330.84134 329.47020 0.44817 1.54403 1.69474
Kinetic 10534.47069 10459.48954 10436.14812 5.94464 24.24577 23.84608
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.8212011 -26.1854232 -41.2743115 15.5712495 1.6710262 -0.4539986
in kB -14.9962960 -18.8598320 -29.7274777 11.2150622 1.2035427 -0.3269887
external PRESSURE = -21.1945352 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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-.592E+02 0.333E+02 -.939E+03 0.417E+02 -.527E+02 0.959E+03 0.169E+02 0.187E+02 -.177E+02 0.476E-05 -.922E-04 0.285E-03
0.103E+03 -.111E+03 -.746E+03 -.120E+03 0.119E+03 0.738E+03 0.186E+02 -.876E+01 0.816E+01 -.373E-03 0.117E-03 0.595E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.212E-04 -.720E-04 -.300E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.625E-04 -.809E-04 0.331E-04
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.129E-04 -.248E-04 0.203E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 -.509E-04 0.447E-04 0.114E-05
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.132E-04 -.637E-04 -.211E-05
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.709E-05 -.867E-04 0.598E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.367E-04 -.491E-04 0.434E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.867E-05 0.510E-04 0.332E-04
-.308E+02 0.387E+02 -.267E+02 0.364E+02 -.418E+02 0.221E+02 -.555E+01 0.312E+01 0.460E+01 0.578E-04 -.547E-04 0.162E-04
0.455E+02 0.541E+02 -.956E+02 -.513E+02 -.587E+02 0.922E+02 0.578E+01 0.462E+01 0.338E+01 0.967E-05 -.459E-05 0.744E-04
0.480E+02 -.754E+02 -.146E+03 -.530E+02 0.820E+02 0.145E+03 0.500E+01 -.660E+01 0.524E+00 0.823E-04 -.134E-03 0.885E-04
-.258E+02 0.748E+02 -.162E+03 0.282E+02 -.826E+02 0.162E+03 -.239E+01 0.777E+01 -.406E+00 0.735E-05 -.121E-04 0.147E-03
0.271E+02 -.315E+01 -.199E+03 -.311E+02 0.536E+00 0.206E+03 0.405E+01 0.261E+01 -.670E+01 -.258E-04 0.139E-04 0.167E-03
-.909E+02 -.264E+02 -.168E+03 0.101E+03 0.303E+02 0.170E+03 -.878E+01 -.293E+01 -.257E+01 -.595E-04 -.250E-04 0.358E-05
-.349E+02 0.170E+02 -.156E+03 0.369E+02 -.179E+02 0.158E+03 -.398E+01 0.248E+01 -.370E+01 -.705E-04 0.512E-05 -.334E-05
0.377E+02 -.472E+02 -.136E+03 -.352E+02 0.449E+02 0.136E+03 0.701E+00 -.691E+00 -.527E-02 -.259E-04 0.383E-04 0.163E-03
-----------------------------------------------------------------------------------------------
-.824E+02 -.738E+02 0.676E+02 0.412E-12 0.391E-12 0.321E-11 0.825E+02 0.739E+02 -.675E+02 -.321E-04 -.117E-02 0.224E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.000643 0.071820 0.117232
3.61639 1.20186 7.19583 -0.070164 -0.055032 -0.040049
2.95805 0.86323 14.26780 -0.014352 -0.007658 -0.003310
0.95336 3.86737 3.50655 -0.007631 -0.026284 0.008717
0.88511 3.71588 10.83686 -0.091903 0.458886 -0.563511
3.39957 3.60760 5.35624 -0.011020 0.012489 -0.051382
3.34344 3.38641 12.57245 -0.037934 0.011563 -0.001501
1.23036 6.14443 8.94875 -0.094986 -0.207933 0.244412
3.67381 6.07690 7.18436 -0.028952 0.000496 0.074118
3.14842 5.78313 14.42657 0.406248 -0.001308 0.522597
1.08088 8.72505 3.43409 0.004402 -0.011429 -0.010710
0.83505 8.52989 10.86021 0.330568 -0.126524 -0.028616
3.47900 8.48857 5.35309 -0.011866 -0.034304 -0.045567
3.34442 8.18331 12.62620 -0.013109 0.016145 0.032740
6.06295 1.68164 9.06016 0.026675 -0.050499 -0.178705
8.44711 0.95776 7.22042 0.076794 -0.023714 -0.075887
7.92776 1.18191 14.44589 -0.004342 0.008100 0.014792
5.78885 3.58967 3.47989 0.041642 -0.025842 0.019115
5.82152 4.13223 10.79981 -0.293382 0.834116 -0.198220
8.22723 3.38064 5.37634 0.024324 0.047565 -0.053980
8.14507 3.44018 12.55749 0.010315 -0.010383 -0.032619
6.13485 6.60862 9.02305 -0.061438 -0.065401 0.137707
8.50944 5.88563 7.14719 0.061743 0.028878 0.049465
7.95875 6.39663 15.25967 0.361858 0.205765 -0.042874
5.86005 8.46696 3.45793 0.043280 -0.000414 0.030385
5.72428 9.00627 10.85230 0.302702 -0.667469 0.602413
8.32562 8.27961 5.30484 0.003885 0.011569 -0.077733
8.17271 8.33715 12.76366 0.028051 0.038034 -0.051000
9.40189 3.77225 15.24863 0.111933 -0.022785 -0.128599
5.30287 2.10585 15.24003 -0.210914 -0.541758 -0.376995
5.78392 4.86012 16.53263 -3.427852 1.944816 -0.380274
0.67119 0.16173 2.42132 -0.010425 -0.013398 0.005688
0.76780 0.29346 10.27278 -0.128072 0.020370 -0.093312
2.91128 2.35946 6.28834 0.003717 0.016071 0.019132
2.94778 1.82409 12.94225 0.014169 -0.029906 -0.036686
1.47831 2.63152 2.52086 0.007894 0.035317 -0.002899
1.49556 2.70844 9.72226 -0.028299 -0.161336 -0.096590
4.04844 4.78404 6.27610 0.023532 -0.081332 -0.023398
3.47731 4.27070 13.93788 0.012275 -0.014136 -0.016257
4.50654 3.02370 4.31286 0.035611 -0.021361 -0.005045
4.34341 3.66693 11.26079 -0.456538 -0.694483 1.252980
2.14386 4.25717 4.55451 -0.045918 0.021970 0.003391
1.90711 3.96190 12.03649 -0.016349 0.012286 -0.030284
2.57870 0.69806 8.34730 0.032996 -0.003032 -0.033790
1.47773 0.69833 14.93231 -0.022235 0.020122 0.022791
0.11021 1.42344 7.87481 -0.042929 0.024616 -0.043331
8.73871 2.24085 15.41790 -0.057461 0.067329 0.055537
0.46855 5.08377 2.57039 -0.005795 -0.010214 0.012271
0.66453 5.14960 10.10374 -0.262768 0.154701 -0.444360
2.97805 7.24526 6.28421 -0.015563 0.056800 -0.022679
3.67282 6.70445 13.17342 -0.018999 -0.069966 -0.049118
1.58928 7.44464 2.49881 0.003350 -0.004693 0.006732
1.37728 7.59736 9.65529 -0.035622 0.114216 0.021181
4.08337 9.68223 6.28579 0.021425 -0.035619 0.006448
3.65259 9.19934 13.86011 0.013534 0.009496 -0.023151
4.61780 7.90053 4.34818 0.020220 0.003157 0.013216
4.25961 8.49336 11.33067 0.328269 0.153767 -0.306258
2.24916 9.12422 4.50229 -0.028661 0.026031 0.013024
1.79633 8.42934 12.17283 -0.025041 0.013555 -0.013551
2.67365 5.63953 8.39714 0.062609 0.021743 -0.081206
0.25361 6.27231 7.66067 -0.018040 0.061329 -0.086831
9.01731 5.26054 15.89061 -0.025264 -0.100654 0.219746
5.41072 9.63904 2.44869 0.008475 -0.012661 -0.000447
5.58200 0.79556 10.34351 0.091289 -0.040553 0.229647
7.93904 1.91280 6.00913 -0.028478 0.032510 0.023299
7.63428 1.95240 13.02589 0.027484 0.006464 -0.008346
6.31234 2.32119 2.53686 -0.015099 0.020115 -0.002672
6.39338 3.17739 9.61049 0.082879 -0.058618 0.175906
8.53974 4.34863 6.64330 -0.012709 -0.095399 -0.050112
8.96510 4.17384 13.73018 -0.033233 -0.004743 -0.065987
9.47558 3.22251 4.35528 0.059474 -0.028612 -0.015392
9.19630 3.19497 11.41241 1.103512 -0.321133 -1.767660
6.95325 3.96298 4.55802 -0.050846 0.014667 -0.000546
6.85455 4.24763 12.05458 0.004222 0.017291 0.002662
7.36775 0.96360 8.43014 -0.083123 0.024641 0.064458
6.50811 0.95101 15.25084 0.046254 -0.000824 0.023928
4.92637 1.82554 7.91693 0.064531 0.014182 0.070051
3.84290 1.46526 15.51985 -0.126693 -0.096974 0.003812
5.37401 4.77851 2.47698 -0.005411 0.000074 -0.023080
5.70209 5.65574 10.26315 -0.175687 0.054242 -0.337585
8.02405 6.79255 5.89061 -0.033004 0.045537 -0.011056
8.11634 6.99690 13.72578 -0.005984 0.026206 -0.104433
6.35244 7.18407 2.51896 0.011230 0.013355 0.001079
6.29235 8.10836 9.62738 -0.001639 0.110837 -0.069102
8.64195 9.21814 6.59683 0.008847 -0.034616 0.003783
8.63598 9.52971 13.90529 -0.001591 -0.005903 0.003185
9.57290 8.14634 4.28435 0.067709 -0.025804 -0.000437
9.10077 8.08767 11.38626 -0.797135 0.306512 1.753747
7.05564 8.87635 4.48975 -0.065704 0.043697 -0.017815
6.73193 8.83824 12.16491 0.008540 -0.005014 0.000742
7.53745 6.07474 8.42896 -0.015744 -0.010658 -0.019736
6.53985 5.60714 15.34650 0.031700 0.469934 -1.229980
5.04257 6.65376 7.83014 -0.002411 0.020273 -0.059866
3.95188 5.89367 15.86807 0.240642 0.566283 1.388294
5.54452 3.29754 16.28362 -0.574172 -0.421818 -0.250752
5.28118 2.62639 13.68010 0.032476 0.078468 -0.123318
8.07933 7.59290 16.36791 -0.009527 0.022175 0.027199
1.17714 3.56703 15.77079 0.029753 -0.021708 0.011207
1.61266 6.29807 14.66275 -0.040040 0.044924 -0.076986
6.68430 4.75754 17.80455 -0.574579 -0.652502 2.072524
4.24146 6.24786 18.31403 0.930903 -0.911389 -0.225497
0.97890 1.10553 2.51757 0.002980 -0.016419 -0.010069
1.91994 2.91559 1.70414 0.007873 -0.015391 0.000306
0.90863 5.97807 2.57133 0.009869 0.008548 -0.006832
2.02044 7.69333 1.66475 0.001093 -0.014375 0.011147
5.74587 0.83143 2.53578 0.003224 -0.015051 -0.025131
6.68857 2.58671 1.68167 0.000633 -0.011698 0.007017
5.74850 5.70069 2.54215 0.013298 0.017075 -0.007179
6.74205 7.43679 1.66582 0.004467 -0.018028 0.009460
5.98732 2.22433 13.12817 0.037560 -0.018910 -0.026589
0.79665 0.14397 14.50312 0.009317 -0.005967 -0.003295
7.48398 8.35592 16.27674 -0.006237 -0.002060 0.038402
1.44357 2.62494 15.80546 0.025497 -0.000343 0.006496
1.15475 5.97511 15.45926 0.000326 -0.005115 0.060705
7.53605 5.05852 18.03457 1.668022 0.983491 0.287401
4.94826 5.82343 18.96373 -1.976635 1.562529 -1.756967
3.43141 6.78619 17.12121 3.210760 -3.035993 0.264859
-----------------------------------------------------------------------------------
total drift: 0.057384 0.040583 0.026160
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -841.2978280954 eV
energy without entropy= -841.3128051257 energy(sigma->0) = -841.30282044
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.117
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 0.607 0.930 0.474 2.011
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.976 0.489 2.096
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.508 2.102
14 0.626 0.994 0.523 2.143
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.949 0.473 2.041
25 0.629 0.982 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.600 0.895 0.436 1.931
29 0.624 0.958 0.475 2.056
30 0.629 0.987 0.505 2.121
31 0.618 0.923 0.460 2.002
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 4.228
35 1.236 2.980 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.237 2.998 0.006 4.241
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.007 0.006 4.251
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 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.990 0.006 4.234
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 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.003 0.005 4.240
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.955 0.006 4.201
63 1.239 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 2.991 0.007 4.240
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 1.242 2.998 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.241
76 1.241 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.972 0.008 4.223
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.972 0.004 4.206
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 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.959 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 3.002 0.007 4.249
93 1.231 3.007 0.005 4.242
94 1.256 2.833 0.005 4.093
95 1.234 3.011 0.005 4.251
96 1.246 2.985 0.011 4.241
97 1.243 2.956 0.011 4.210
98 1.246 2.957 0.011 4.214
99 1.244 2.960 0.011 4.215
100 1.233 3.035 0.010 4.278
101 1.238 2.809 0.005 4.051
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 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.161 0.007 0.001 0.168
116 0.129 0.004 0.000 0.133
117 0.067 0.001 0.000 0.068
--------------------------------------------------
tot 108.05 239.17 16.11 363.32
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): 1071.513
User time (sec): 873.984
System time (sec): 197.528
Elapsed time (sec): 1071.742
Maximum memory used (kb): 939820.
Average memory used (kb): N/A
Minor page faults: 309790
Major page faults: 0
Voluntary context switches: 22468