./iterations/neb0_image05_iter2_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 19:49:43
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 0.347 0.537- 39 1.64 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 1.63 51 1.64 94 1.64
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 88 1.63 59 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 0.816 0.656 0.651- 92 1.62 97 1.64 82 1.66 62 1.67
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 1.66 47 1.68
30 0.545 0.217 0.651- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.600 0.496 0.708- 100 1.46 95 1.58 92 1.60
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 0.302 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 0.439 0.595- 10 1.62 7 1.64
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- 14 1.63 12 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 1.66 24 1.67
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 1.66
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 0.656- 31 1.60 24 1.62
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.405 0.604 0.676- 10 1.64
95 0.570 0.340 0.695- 31 1.58 30 1.61
96 0.542 0.269 0.584- 110 0.98 30 1.65
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 0.166 0.646 0.626- 114 0.97 10 1.63
100 0.687 0.490 0.758- 115 0.88 31 1.46
101 0.443 0.637 0.785- 116 0.83
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 0.768 0.517 0.769- 100 0.88
116 0.501 0.602 0.807- 101 0.83
117 0.349 0.699 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
0.303542360 0.088624060 0.609046070
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343156940 0.347401370 0.536595400
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.322761550 0.593477470 0.615586500
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343184070 0.839905680 0.538896860
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.813574020 0.121363580 0.616653350
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835843630 0.353032810 0.536039150
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.816339040 0.656010210 0.651411560
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838694600 0.855574200 0.544838060
0.964580210 0.387141190 0.650965720
0.544529260 0.216582010 0.650648910
0.599699090 0.496183660 0.707543580
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302497430 0.187261190 0.552442600
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.356845770 0.438504990 0.595017560
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195756610 0.406576310 0.513795250
0.264636230 0.071637870 0.356300840
0.151714610 0.071651020 0.637364580
0.011309780 0.146078830 0.336132900
0.896865590 0.229870400 0.658059140
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.376940430 0.687937770 0.562395230
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374843060 0.944019530 0.591617860
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184427500 0.865023590 0.519612000
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.925380500 0.540021640 0.678156280
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783430830 0.200375740 0.555992200
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920086260 0.428362730 0.586088720
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703432730 0.435893700 0.514539490
0.756106810 0.098888730 0.359836870
0.667863330 0.097546490 0.650945630
0.505562790 0.187344010 0.337930610
0.394331350 0.150355650 0.662430300
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.832964140 0.718056140 0.585901670
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886271260 0.977927780 0.593526680
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690845860 0.907016730 0.519252010
0.773522520 0.623413830 0.359786520
0.671297580 0.575098820 0.655507380
0.517488120 0.682834440 0.334225970
0.405428320 0.603838240 0.676418170
0.569724490 0.339745880 0.695273550
0.541961540 0.269418080 0.583942470
0.829126680 0.779236650 0.698651230
0.120871260 0.366059990 0.673168190
0.165706340 0.646225820 0.625932990
0.686610050 0.490028420 0.758004700
0.443094950 0.636841510 0.785229670
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
0.614376040 0.228304310 0.560386090
0.081733510 0.014774460 0.619059110
0.768051350 0.857518440 0.694751010
0.148115360 0.269397330 0.674647460
0.118506760 0.613205330 0.659840770
0.768336260 0.517178180 0.769074040
0.500818190 0.601514350 0.806763850
0.349123770 0.699465470 0.730964830
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
0.30354236 0.08862406 0.60904607
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34315694 0.34740137 0.53659540
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32276155 0.59347747 0.61558650
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34318407 0.83990568 0.53889686
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81357402 0.12136358 0.61665335
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83584363 0.35303281 0.53603915
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81633904 0.65601021 0.65141156
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83869460 0.85557420 0.54483806
0.96458021 0.38714119 0.65096572
0.54452926 0.21658201 0.65064891
0.59969909 0.49618366 0.70754358
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30249743 0.18726119 0.55244260
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35684577 0.43850499 0.59501756
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19575661 0.40657631 0.51379525
0.26463623 0.07163787 0.35630084
0.15171461 0.07165102 0.63736458
0.01130978 0.14607883 0.33613290
0.89686559 0.22987040 0.65805914
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37694043 0.68793777 0.56239523
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37484306 0.94401953 0.59161786
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18442750 0.86502359 0.51961200
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92538050 0.54002164 0.67815628
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78343083 0.20037574 0.55599220
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92008626 0.42836273 0.58608872
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70343273 0.43589370 0.51453949
0.75610681 0.09888873 0.35983687
0.66786333 0.09754649 0.65094563
0.50556279 0.18734401 0.33793061
0.39433135 0.15035565 0.66243030
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83296414 0.71805614 0.58590167
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88627126 0.97792778 0.59352668
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69084586 0.90701673 0.51925201
0.77352252 0.62341383 0.35978652
0.67129758 0.57509882 0.65550738
0.51748812 0.68283444 0.33422597
0.40542832 0.60383824 0.67641817
0.56972449 0.33974588 0.69527355
0.54196154 0.26941808 0.58394247
0.82912668 0.77923665 0.69865123
0.12087126 0.36605999 0.67316819
0.16570634 0.64622582 0.62593299
0.68661005 0.49002842 0.75800470
0.44309495 0.63684151 0.78522967
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
0.61437604 0.22830431 0.56038609
0.08173351 0.01477446 0.61905911
0.76805135 0.85751844 0.69475101
0.14811536 0.26939733 0.67464746
0.11850676 0.61320533 0.65984077
0.76833626 0.51717818 0.76907404
0.50081819 0.60151435 0.80676385
0.34912377 0.69946547 0.73096483
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95781389 0.86358120 14.26853643
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34383103 3.38519012 12.57118532
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.14509183 5.78303438 14.42176353
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34409540 8.18430972 12.62510319
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.92772559 1.18260556 14.44675735
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14472780 3.44006467 12.55815367
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.95466883 6.39237341 15.26106158
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17250856 8.33698879 12.76429172
9.39917823 3.77242764 15.25061658
5.30606736 2.11044441 15.24319446
5.84365984 4.83497236 16.57610458
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94763176 1.82473296 12.94244845
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.47721937 4.27293294 13.93988099
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90751505 3.96180967 12.03703070
2.57870011 0.69806233 8.34730206
1.47835571 0.69819047 14.93197342
0.11020612 1.42343886 7.87481402
8.73934531 2.23993074 15.41679895
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.67302817 6.70348577 13.17561548
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65259073 9.19882839 13.86023391
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79712058 8.42906667 12.17330366
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.01720371 5.26214367 15.88762832
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63400071 1.95252533 13.02560734
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96561495 4.17410352 13.73069898
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85447362 4.24748770 12.05446652
7.36774671 0.96360343 8.43014304
6.50787400 0.95052421 15.25014592
4.92636561 1.82553998 7.91693019
3.84249086 1.46511357 15.51920509
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.11666913 6.99696881 13.72631684
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63611076 9.52924123 13.90495313
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73182313 8.83826126 12.16486993
7.53745096 6.07474385 8.42896346
6.54133843 5.60394693 15.35701714
5.04256984 6.65375729 7.83013907
3.95062329 5.88399304 15.84690843
5.55157774 3.31059257 16.28864624
5.28104667 2.62529599 13.68041733
8.07927569 7.59313127 16.36777745
1.17780824 3.56700568 15.77076894
1.61469560 6.29703118 14.66415779
6.69054804 4.77499373 17.75829155
4.31765898 6.20558746 18.39610944
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
5.98667673 2.22467025 13.12854599
0.79643748 0.14396707 14.50311873
7.48413813 8.35593409 16.27640434
1.44328346 2.62509379 15.80542481
1.15476779 5.97526896 15.45853841
7.48691439 5.03954968 18.01762051
4.88013271 5.86134831 18.90060531
3.40197373 6.81581537 17.12481013
--------------------------------------------------------------------------------------------------------
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) : 0.4236222E+04 (-0.2386863E+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 = 46017.25349331
-Hartree energ DENC = -76114.46943407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.56805733
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03138021
eigenvalues EBANDS = -1939.22103284
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.22238035 eV
energy without entropy = 4236.19100014 energy(sigma->0) = 4236.21192028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4659696E+04 (-0.4560770E+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 = 46017.25349331
-Hartree energ DENC = -76114.46943407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.56805733
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01997570
eigenvalues EBANDS = -6598.90601617
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.47400749 eV
energy without entropy = -423.49398319 energy(sigma->0) = -423.48066605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5147209E+03 (-0.5123294E+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 = 46017.25349331
-Hartree energ DENC = -76114.46943407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.56805733
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02744503
eigenvalues EBANDS = -7113.63439442
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -938.19491641 eV
energy without entropy = -938.22236144 energy(sigma->0) = -938.20406475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1232460E+02 (-0.1227845E+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 = 46017.25349331
-Hartree energ DENC = -76114.46943407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.56805733
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02747495
eigenvalues EBANDS = -7125.95902096
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -950.51951302 eV
energy without entropy = -950.54698798 energy(sigma->0) = -950.52867134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4003511E+00 (-0.3998438E+00)
number of electron 560.0000294 magnetization
augmentation part 52.0086236 magnetization
Broyden mixing:
rms(total) = 0.81974E+01 rms(broyden)= 0.81918E+01
rms(prec ) = 0.85139E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46017.25349331
-Hartree energ DENC = -76114.46943407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.56805733
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02744649
eigenvalues EBANDS = -7126.35934359
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -950.91986412 eV
energy without entropy = -950.94731061 energy(sigma->0) = -950.92901295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1105714E+03 (-0.4784795E+02)
number of electron 560.0000249 magnetization
augmentation part 42.2483360 magnetization
Broyden mixing:
rms(total) = 0.37954E+01 rms(broyden)= 0.37931E+01
rms(prec ) = 0.38287E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1286
1.1286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46017.25349331
-Hartree energ DENC = -77435.16499602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.07877982
PAW double counting = 46064.82076021 -45668.45436789
entropy T*S EENTRO = 0.01705126
eigenvalues EBANDS = -5755.61630625
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.34841458 eV
energy without entropy = -840.36546583 energy(sigma->0) = -840.35409833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) : 0.5962510E+00 (-0.1494079E+01)
number of electron 560.0000246 magnetization
augmentation part 41.6153185 magnetization
Broyden mixing:
rms(total) = 0.14713E+01 rms(broyden)= 0.14711E+01
rms(prec ) = 0.14998E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2726
1.2726 1.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46017.25349331
-Hartree energ DENC = -77641.65210031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.79704092
PAW double counting = 65790.38785613 -65393.67740757
entropy T*S EENTRO = 0.01529288
eigenvalues EBANDS = -5559.59350990
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.75216355 eV
energy without entropy = -839.76745643 energy(sigma->0) = -839.75726118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3718921E+00 (-0.9972481E-01)
number of electron 560.0000246 magnetization
augmentation part 41.7868416 magnetization
Broyden mixing:
rms(total) = 0.60404E+00 rms(broyden)= 0.60402E+00
rms(prec ) = 0.62155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5529
1.0838 1.0838 2.4912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46017.25349331
-Hartree energ DENC = -77743.88134378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.87206482
PAW double counting = 76012.63761956 -75616.09014838
entropy T*S EENTRO = 0.01339354
eigenvalues EBANDS = -5460.90252148
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.38027142 eV
energy without entropy = -839.39366496 energy(sigma->0) = -839.38473593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.5300589E-01 (-0.4296295E-01)
number of electron 560.0000246 magnetization
augmentation part 41.7366406 magnetization
Broyden mixing:
rms(total) = 0.89098E-01 rms(broyden)= 0.89054E-01
rms(prec ) = 0.10087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4845
2.5109 1.3579 1.0346 1.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46017.25349331
-Hartree energ DENC = -77867.61449244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.48890885
PAW double counting = 83905.37033391 -83509.33768877
entropy T*S EENTRO = 0.01247505
eigenvalues EBANDS = -5342.21746642
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.32726552 eV
energy without entropy = -839.33974057 energy(sigma->0) = -839.33142387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1751186E-02 (-0.7508168E-02)
number of electron 560.0000246 magnetization
augmentation part 41.6894348 magnetization
Broyden mixing:
rms(total) = 0.59504E-01 rms(broyden)= 0.59473E-01
rms(prec ) = 0.69192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3844
2.5467 1.6264 1.0222 1.0222 0.7045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46017.25349331
-Hartree energ DENC = -77892.72900763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11377077
PAW double counting = 83525.01990658 -83128.97327812
entropy T*S EENTRO = 0.01242114
eigenvalues EBANDS = -5317.74349375
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.32901671 eV
energy without entropy = -839.34143785 energy(sigma->0) = -839.33315709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.2195026E-02 (-0.8717154E-03)
number of electron 560.0000246 magnetization
augmentation part 41.7007382 magnetization
Broyden mixing:
rms(total) = 0.33390E-01 rms(broyden)= 0.33385E-01
rms(prec ) = 0.43578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4541
2.5234 2.1806 1.0202 1.0202 0.9901 0.9901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46017.25349331
-Hartree energ DENC = -77905.69265539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.25485504
PAW double counting = 83331.12887944 -82934.99550457
entropy T*S EENTRO = 0.01246306
eigenvalues EBANDS = -5305.00552356
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.32682168 eV
energy without entropy = -839.33928475 energy(sigma->0) = -839.33097604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1248944E-02 (-0.6846217E-03)
number of electron 560.0000246 magnetization
augmentation part 41.6995345 magnetization
Broyden mixing:
rms(total) = 0.13005E-01 rms(broyden)= 0.12995E-01
rms(prec ) = 0.23460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4775
2.8078 2.5275 1.1200 1.1200 0.8395 0.9638 0.9638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46017.25349331
-Hartree energ DENC = -77923.10424671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40671508
PAW double counting = 83038.91755833 -82642.72049730
entropy T*S EENTRO = 0.01245309
eigenvalues EBANDS = -5287.80821953
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.32557274 eV
energy without entropy = -839.33802583 energy(sigma->0) = -839.32972377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1377275E-02 (-0.4151584E-03)
number of electron 560.0000246 magnetization
augmentation part 41.7041803 magnetization
Broyden mixing:
rms(total) = 0.12538E-01 rms(broyden)= 0.12530E-01
rms(prec ) = 0.18152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
3.1132 2.5155 1.0416 1.0416 1.2002 1.1773 0.9328 0.7294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46017.25349331
-Hartree energ DENC = -77936.84596995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47939667
PAW double counting = 82928.60938863 -82532.36362968
entropy T*S EENTRO = 0.01250301
eigenvalues EBANDS = -5274.18930300
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.32695002 eV
energy without entropy = -839.33945302 energy(sigma->0) = -839.33111769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3125667E-02 (-0.2696305E-03)
number of electron 560.0000246 magnetization
augmentation part 41.7053075 magnetization
Broyden mixing:
rms(total) = 0.96168E-02 rms(broyden)= 0.96096E-02
rms(prec ) = 0.13129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
3.1589 2.5451 1.6457 1.0697 1.0697 1.0366 0.8992 0.8992 0.7381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46017.25349331
-Hartree energ DENC = -77946.15086843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51848311
PAW double counting = 82957.66156072 -82561.40648374
entropy T*S EENTRO = 0.01249943
eigenvalues EBANDS = -5264.93593108
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.33007568 eV
energy without entropy = -839.34257511 energy(sigma->0) = -839.33424216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3558084E-02 (-0.6174920E-04)
number of electron 560.0000246 magnetization
augmentation part 41.7023308 magnetization
Broyden mixing:
rms(total) = 0.52211E-02 rms(broyden)= 0.52189E-02
rms(prec ) = 0.79426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6381
4.4421 2.6810 2.4402 1.0682 1.0682 1.0544 1.0544 0.9763 0.8923 0.7041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46017.25349331
-Hartree energ DENC = -77952.74884298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54081220
PAW double counting = 83015.92300455 -82619.67776972
entropy T*S EENTRO = 0.01251986
eigenvalues EBANDS = -5258.35402198
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.33363377 eV
energy without entropy = -839.34615363 energy(sigma->0) = -839.33780705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3817018E-02 (-0.7810130E-04)
number of electron 560.0000246 magnetization
augmentation part 41.7015751 magnetization
Broyden mixing:
rms(total) = 0.31597E-02 rms(broyden)= 0.31564E-02
rms(prec ) = 0.41967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7061
5.3706 2.7836 2.4767 1.0625 1.0625 1.2469 1.1519 1.0172 1.0172 0.8788
0.6994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46017.25349331
-Hartree energ DENC = -77960.55610226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55905920
PAW double counting = 83062.19869807 -82665.95619603
entropy T*S EENTRO = 0.01253105
eigenvalues EBANDS = -5250.56610510
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.33745079 eV
energy without entropy = -839.34998183 energy(sigma->0) = -839.34162780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1582416E-02 (-0.2633257E-04)
number of electron 560.0000246 magnetization
augmentation part 41.7010849 magnetization
Broyden mixing:
rms(total) = 0.23993E-02 rms(broyden)= 0.23973E-02
rms(prec ) = 0.29612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6694
5.7857 2.8157 2.4432 1.6748 1.0451 1.0451 1.0074 1.0074 1.0425 0.9466
0.6937 0.5261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46017.25349331
-Hartree energ DENC = -77962.56098949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55975954
PAW double counting = 83057.34448298 -82661.10490593
entropy T*S EENTRO = 0.01253310
eigenvalues EBANDS = -5248.56057770
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.33903320 eV
energy without entropy = -839.35156630 energy(sigma->0) = -839.34321090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2769
total energy-change (2. order) :-0.6999555E-03 (-0.4081063E-05)
number of electron 560.0000246 magnetization
augmentation part 41.7010302 magnetization
Broyden mixing:
rms(total) = 0.16257E-02 rms(broyden)= 0.16252E-02
rms(prec ) = 0.20368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6818
6.0638 2.8190 2.5135 1.6244 1.1497 1.1497 0.9474 0.9474 1.0649 1.0089
1.0089 0.8577 0.7082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46017.25349331
-Hartree energ DENC = -77963.24847086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55807005
PAW double counting = 83048.20826164 -82651.96868863
entropy T*S EENTRO = 0.01253567
eigenvalues EBANDS = -5247.87210533
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.33973316 eV
energy without entropy = -839.35226883 energy(sigma->0) = -839.34391171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.5298329E-03 (-0.3120471E-05)
number of electron 560.0000246 magnetization
augmentation part 41.7015191 magnetization
Broyden mixing:
rms(total) = 0.83812E-03 rms(broyden)= 0.83735E-03
rms(prec ) = 0.11397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8161
7.0836 3.4063 2.6497 2.3908 1.4193 1.0432 1.0432 1.0561 1.0561 0.9538
0.9538 0.8246 0.8246 0.7207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46017.25349331
-Hartree energ DENC = -77963.64912492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55468841
PAW double counting = 83048.29487929 -82652.05438948
entropy T*S EENTRO = 0.01253667
eigenvalues EBANDS = -5247.46951726
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.34026299 eV
energy without entropy = -839.35279966 energy(sigma->0) = -839.34444188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2211
total energy-change (2. order) :-0.3920335E-03 (-0.2053305E-05)
number of electron 560.0000246 magnetization
augmentation part 41.7017105 magnetization
Broyden mixing:
rms(total) = 0.60052E-03 rms(broyden)= 0.60016E-03
rms(prec ) = 0.69772E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8309
7.5022 3.6330 2.6429 2.4179 1.5785 1.1196 1.1196 0.9798 0.9798 1.0537
1.0537 0.9973 0.8782 0.7855 0.7224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46017.25349331
-Hartree energ DENC = -77964.05352014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55238408
PAW double counting = 83042.31970319 -82646.07886147
entropy T*S EENTRO = 0.01253837
eigenvalues EBANDS = -5247.06356336
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.34065502 eV
energy without entropy = -839.35319339 energy(sigma->0) = -839.34483448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.5390112E-04 (-0.1534356E-05)
number of electron 560.0000246 magnetization
augmentation part 41.7016348 magnetization
Broyden mixing:
rms(total) = 0.44721E-03 rms(broyden)= 0.44677E-03
rms(prec ) = 0.49801E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7599
7.5622 3.7602 2.6863 2.4340 1.6248 1.1059 1.1059 1.0008 1.0008 1.0063
1.0063 0.9650 0.9650 0.7238 0.7238 0.4878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46017.25349331
-Hartree energ DENC = -77964.15362884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55428700
PAW double counting = 83043.32100181 -82647.08020258
entropy T*S EENTRO = 0.01253949
eigenvalues EBANDS = -5246.96537010
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.34070892 eV
energy without entropy = -839.35324841 energy(sigma->0) = -839.34488875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1703661E-04 (-0.2859156E-06)
number of electron 560.0000246 magnetization
augmentation part 41.7016447 magnetization
Broyden mixing:
rms(total) = 0.39319E-03 rms(broyden)= 0.39315E-03
rms(prec ) = 0.42867E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7913
7.6545 3.9998 2.7637 2.4520 1.7876 1.1257 1.1257 1.1377 1.1377 0.9368
0.9368 0.9825 0.9825 1.0122 0.9459 0.7351 0.7351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46017.25349331
-Hartree energ DENC = -77964.15390017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55456693
PAW double counting = 83043.17536988 -82646.93423110
entropy T*S EENTRO = 0.01253993
eigenvalues EBANDS = -5246.96573575
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.34072596 eV
energy without entropy = -839.35326590 energy(sigma->0) = -839.34490594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1619625E-04 (-0.1821958E-06)
number of electron 560.0000246 magnetization
augmentation part 41.7016134 magnetization
Broyden mixing:
rms(total) = 0.19149E-03 rms(broyden)= 0.19140E-03
rms(prec ) = 0.21440E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8454
7.8211 4.7052 2.9082 2.5304 2.2760 1.4442 1.1139 1.1139 1.0905 1.0905
0.9538 0.9538 0.9931 0.9931 0.8996 0.7143 0.8073 0.8073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46017.25349331
-Hartree energ DENC = -77964.17756940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55550242
PAW double counting = 83043.64682828 -82647.40530967
entropy T*S EENTRO = 0.01254062
eigenvalues EBANDS = -5246.94339871
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.34074216 eV
energy without entropy = -839.35328277 energy(sigma->0) = -839.34492236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5814683E-05 (-0.8642186E-07)
number of electron 560.0000246 magnetization
augmentation part 41.7016134 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46017.25349331
-Hartree energ DENC = -77964.20028127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55624190
PAW double counting = 83044.29484328 -82648.05323120
entropy T*S EENTRO = 0.01254104
eigenvalues EBANDS = -5246.92152603
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.34074797 eV
energy without entropy = -839.35328901 energy(sigma->0) = -839.34492832
--------------------------------------------------------------------------------------------------------
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 -90.2596 2 -90.2734 3 -90.1931 4 -89.9660 5 -90.0224
6 -90.2142 7 -90.2903 8 -90.1510 9 -90.2187 10 -89.5348
11 -89.9397 12 -90.3620 13 -90.2017 14 -90.1387 15 -90.4085
16 -90.2540 17 -91.1762 18 -89.9788 19 -90.3412 20 -90.1856
21 -90.4200 22 -90.1992 23 -90.1508 24 -90.7031 25 -89.9580
26 -90.5091 27 -90.1802 28 -91.1914 29 -90.8066 30 -90.7090
31 -90.9228 32 -75.4633 33 -76.2470 34 -76.1348 35 -75.9716
36 -76.4770 37 -76.0702 38 -76.1286 39 -75.6569 40 -76.0634
41 -76.1952 42 -76.0720 43 -75.6801 44 -76.1574 45 -76.2924
46 -76.1601 47 -76.7717 48 -75.4908 49 -75.9508 50 -76.0880
51 -75.8854 52 -76.4474 53 -76.1671 54 -76.1428 55 -76.1264
56 -76.0512 57 -76.2305 58 -76.0523 59 -76.2635 60 -76.0895
61 -76.0477 62 -76.5712 63 -75.4898 64 -76.4472 65 -76.1177
66 -76.8984 67 -76.5276 68 -76.3771 69 -76.1011 70 -76.5649
71 -76.0747 72 -76.3130 73 -76.0578 74 -76.5043 75 -76.2341
76 -76.7750 77 -76.2543 78 -76.3414 79 -75.5151 80 -76.0600
81 -76.0763 82 -76.5432 83 -76.5108 84 -76.1869 85 -76.1422
86 -76.9158 87 -76.0516 88 -76.4808 89 -76.0403 90 -76.4201
91 -76.1462 92 -76.5016 93 -76.1567 94 -75.3581 95 -76.9370
96 -76.4587 97 -76.2997 98 -76.2922 99 -75.7471 100 -77.2082
101 -73.6066 102 -38.9512 103 -40.6912 104 -38.9875 105 -40.6488
106 -38.9615 107 -40.7368 108 -38.9902 109 -40.7174 110 -40.4428
111 -40.2989 112 -40.5458 113 -40.1686 114 -39.9321 115 -42.8316
116 -41.3269 117 -38.3182
E-fermi : -0.2684 XC(G=0): -6.1538 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.8500 2.00000
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258 -3.0773 2.00000
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260 -3.0352 2.00000
261 -3.0260 2.00000
262 -2.9953 2.00000
263 -2.9862 2.00000
264 -2.9616 2.00000
265 -2.9497 2.00000
266 -2.8522 2.00000
267 -2.8217 2.00000
268 -2.8117 2.00000
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270 -2.7303 2.00000
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272 -2.6402 2.00000
273 -2.5775 2.00000
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275 -2.5059 2.00000
276 -2.4402 2.00000
277 -2.4374 2.00000
278 -2.2132 2.00000
279 -0.7653 2.00248
280 -0.4355 1.99728
281 1.7302 -0.00000
282 2.4646 -0.00000
283 3.0573 -0.00000
284 3.1579 -0.00000
285 3.6827 -0.00000
286 4.3240 -0.00000
287 4.4248 -0.00000
288 4.4294 -0.00000
289 4.4659 -0.00000
290 4.5872 -0.00000
291 4.6638 -0.00000
292 4.8974 -0.00000
293 4.9839 -0.00000
294 5.1432 0.00000
295 5.2116 0.00000
296 5.2440 0.00000
297 5.3155 0.00000
298 5.3591 0.00000
299 5.4131 0.00000
300 5.4572 0.00000
301 5.4878 0.00000
302 5.5581 0.00000
303 5.7181 0.00000
304 5.7624 0.00000
305 5.7865 0.00000
306 5.8657 0.00000
307 5.9187 0.00000
308 5.9493 0.00000
309 6.0497 0.00000
310 6.0917 0.00000
311 6.1805 0.00000
312 6.2146 0.00000
313 6.2294 0.00000
314 6.2675 0.00000
315 6.3147 0.00000
316 6.3514 0.00000
317 6.3781 0.00000
318 6.3858 0.00000
319 6.4209 0.00000
320 6.4468 0.00000
321 6.4667 0.00000
322 6.5643 0.00000
323 6.5786 0.00000
324 6.6164 0.00000
325 6.6478 0.00000
326 6.6677 0.00000
327 6.6887 0.00000
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330 6.7921 0.00000
331 6.8332 0.00000
332 6.8634 0.00000
333 6.8697 0.00000
334 6.8892 0.00000
335 6.9317 0.00000
336 6.9527 0.00000
337 6.9741 0.00000
338 7.0129 0.00000
339 7.0617 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -22.3732 2.00000
3 -21.9047 2.00000
4 -21.7567 2.00000
5 -21.6664 2.00000
6 -21.5919 2.00000
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337 7.0028 0.00000
338 7.0670 0.00000
339 7.0792 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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 57516.98530 57594.85273-69094.77307 35.45775 326.35724 -111.82582
Hartree 67540.33028 67286.84296-56862.91746 41.88532 383.53936 -104.83582
E(xc) -2610.88622 -2609.28950 -2611.05310 0.61190 -0.19120 -0.32995
Local ************************118055.98423 -62.59166 -730.99581 199.01018
n-local -802.34603 -792.26029 -774.88746 -7.88854 -3.34509 1.95947
augment 335.86593 331.19947 329.59376 0.46835 1.43487 1.43139
Kinetic 10544.58745 10466.96644 10443.02683 4.41908 21.12927 25.38174
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.9548960 -22.7699442 -31.4290629 12.3622012 -2.0713587 10.7911924
in kB -5.7294473 -16.3998619 -22.6365197 8.9037720 -1.4918788 7.7722661
external PRESSURE = -14.9219430 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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0.841E+02 -.150E+03 -.695E+03 -.967E+02 0.173E+03 0.669E+03 0.124E+02 -.230E+02 0.265E+02 -.326E-04 0.244E-03 0.699E-03
-.631E+02 0.329E+02 -.954E+03 0.457E+02 -.515E+02 0.977E+03 0.167E+02 0.167E+02 -.171E+02 -.208E-03 -.108E-03 0.577E-03
0.124E+03 -.120E+03 -.711E+03 -.158E+03 0.138E+03 0.688E+03 0.249E+02 -.133E+02 0.137E+02 -.135E-03 -.231E-03 0.983E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.164E-04 -.455E-04 -.534E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.273E-04 -.531E-04 -.820E-04
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 0.145E-04 0.276E-04 -.978E-07
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.204E-04 0.737E-04 -.109E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 0.222E-04 -.116E-04 -.217E-04
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.320E-04 -.676E-04 -.477E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 0.980E-05 0.358E-04 0.315E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.293E-04 0.848E-04 -.780E-04
-.308E+02 0.387E+02 -.266E+02 0.365E+02 -.418E+02 0.220E+02 -.557E+01 0.312E+01 0.462E+01 0.904E-04 -.804E-04 -.941E-05
0.455E+02 0.541E+02 -.957E+02 -.513E+02 -.587E+02 0.923E+02 0.578E+01 0.461E+01 0.337E+01 -.460E-04 -.511E-04 0.155E-04
0.481E+02 -.756E+02 -.146E+03 -.531E+02 0.822E+02 0.145E+03 0.500E+01 -.661E+01 0.528E+00 -.951E-04 0.370E-04 0.595E-04
-.259E+02 0.749E+02 -.162E+03 0.283E+02 -.827E+02 0.162E+03 -.239E+01 0.778E+01 -.405E+00 0.205E-04 -.525E-05 0.155E-03
0.271E+02 -.325E+01 -.200E+03 -.312E+02 0.618E+00 0.206E+03 0.409E+01 0.261E+01 -.671E+01 0.309E-04 0.410E-04 0.112E-03
-.974E+02 -.266E+02 -.175E+03 0.113E+03 0.321E+02 0.180E+03 -.106E+02 -.339E+01 -.360E+01 -.274E-03 -.885E-04 -.272E-04
-.519E+02 0.279E+02 -.172E+03 0.690E+02 -.381E+02 0.188E+03 -.899E+01 0.563E+01 -.812E+01 -.732E-06 -.520E-04 0.867E-04
0.343E+02 -.445E+02 -.139E+03 -.318E+02 0.420E+02 0.139E+03 0.501E+00 -.576E+00 -.311E+00 -.310E-04 0.339E-04 0.137E-03
-----------------------------------------------------------------------------------------------
-.766E+02 -.744E+02 0.710E+02 0.746E-13 0.711E-14 -.244E-11 0.767E+02 0.744E+02 -.710E+02 0.477E-03 -.120E-02 0.222E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.000455 0.071652 0.113965
3.61639 1.20186 7.19583 -0.070350 -0.055254 -0.042910
2.95781 0.86358 14.26854 0.027851 -0.040201 -0.084944
0.95336 3.86737 3.50655 -0.007385 -0.025633 0.007193
0.88511 3.71588 10.83686 -0.077601 0.465200 -0.546447
3.39957 3.60760 5.35624 -0.010862 0.012834 -0.053739
3.34383 3.38519 12.57119 -0.039562 0.136236 0.143109
1.23036 6.14443 8.94875 -0.094813 -0.208437 0.243110
3.67381 6.07690 7.18436 -0.029108 0.000584 0.072262
3.14509 5.78303 14.42176 0.339638 0.009741 0.496050
1.08088 8.72505 3.43409 0.004903 -0.012815 -0.012364
0.83505 8.52989 10.86021 0.336189 -0.131397 -0.012485
3.47900 8.48857 5.35309 -0.011687 -0.034741 -0.048018
3.34410 8.18431 12.62510 0.039839 -0.116277 0.121631
6.06295 1.68164 9.06016 0.027076 -0.051082 -0.182009
8.44711 0.95776 7.22042 0.076321 -0.024258 -0.078352
7.92773 1.18261 14.44676 0.005561 -0.080139 -0.099966
5.78885 3.58967 3.47989 0.040696 -0.023757 0.016320
5.82152 4.13223 10.79981 -0.294360 0.839811 -0.205778
8.22723 3.38064 5.37634 0.023782 0.048123 -0.055981
8.14473 3.44006 12.55815 0.040023 0.013840 -0.072182
6.13485 6.60862 9.02305 -0.061391 -0.065326 0.136630
8.50944 5.88563 7.14719 0.061193 0.028914 0.047813
7.95467 6.39237 15.26106 0.428540 0.464040 -0.156715
5.86005 8.46696 3.45793 0.043111 -0.001775 0.027177
5.72428 9.00627 10.85230 0.304832 -0.670888 0.602018
8.32562 8.27961 5.30484 0.003279 0.011574 -0.079943
8.17251 8.33699 12.76429 0.021793 0.013939 -0.066977
9.39918 3.77243 15.25062 0.298128 -0.018578 -0.213211
5.30607 2.11044 15.24319 -0.343889 -0.469005 -0.324937
5.84366 4.83497 16.57610 -6.517328 2.681293 -4.980390
0.67119 0.16173 2.42132 -0.010842 -0.012932 0.005671
0.76780 0.29346 10.27278 -0.126827 0.019924 -0.090779
2.91128 2.35946 6.28834 0.003507 0.015389 0.020317
2.94763 1.82473 12.94245 0.012674 -0.071199 -0.020017
1.47831 2.63152 2.52086 0.007335 0.035269 -0.002752
1.49556 2.70844 9.72226 -0.027942 -0.161297 -0.095774
4.04844 4.78404 6.27610 0.023442 -0.081018 -0.022492
3.47722 4.27293 13.93988 0.010920 -0.254219 -0.226632
4.50654 3.02370 4.31286 0.034853 -0.021722 -0.003862
4.34341 3.66693 11.26079 -0.442438 -0.700847 1.236953
2.14386 4.25717 4.55451 -0.045794 0.021765 0.004209
1.90752 3.96181 12.03703 -0.042726 0.009314 -0.059676
2.57870 0.69806 8.34730 0.032281 -0.002990 -0.032352
1.47836 0.69819 14.93197 -0.068747 0.011930 0.036570
0.11021 1.42344 7.87481 -0.042256 0.024731 -0.041927
8.73935 2.23993 15.41680 -0.066730 0.097204 0.121105
0.46855 5.08377 2.57039 -0.006168 -0.010772 0.012931
0.66453 5.14960 10.10374 -0.262640 0.153211 -0.443014
2.97805 7.24526 6.28421 -0.015836 0.056442 -0.021794
3.67303 6.70349 13.17562 -0.020943 0.116737 -0.242562
1.58928 7.44464 2.49881 0.002506 -0.003804 0.007701
1.37728 7.59736 9.65529 -0.035210 0.116056 0.022985
4.08337 9.68223 6.28579 0.021286 -0.034779 0.007636
3.65259 9.19883 13.86023 0.000305 0.058199 -0.011991
4.61780 7.90053 4.34818 0.019307 0.003399 0.014588
4.25961 8.49336 11.33067 0.342689 0.161679 -0.328503
2.24916 9.12422 4.50229 -0.028569 0.026270 0.013868
1.79712 8.42907 12.17330 -0.085506 0.027967 -0.052612
2.67365 5.63953 8.39714 0.062063 0.021598 -0.080438
0.25361 6.27231 7.66067 -0.017584 0.061477 -0.085930
9.01720 5.26214 15.88763 0.010857 -0.176201 0.319891
5.41072 9.63904 2.44869 0.008622 -0.012003 0.000374
5.58200 0.79556 10.34351 0.090437 -0.039076 0.230850
7.93904 1.91280 6.00913 -0.028516 0.031920 0.024322
7.63400 1.95253 13.02561 0.030132 -0.015294 0.033049
6.31234 2.32119 2.53686 -0.014710 0.019804 -0.002568
6.39338 3.17739 9.61049 0.082440 -0.058467 0.177424
8.53974 4.34863 6.64330 -0.012696 -0.095179 -0.049259
8.96561 4.17410 13.73070 -0.052329 -0.030351 -0.052754
9.47558 3.22251 4.35528 0.058935 -0.028878 -0.014705
9.19630 3.19497 11.41241 1.084050 -0.317836 -1.742355
6.95325 3.96298 4.55802 -0.050040 0.014255 0.000637
6.85447 4.24749 12.05447 0.010054 0.013407 0.012577
7.36775 0.96360 8.43014 -0.083976 0.024977 0.065761
6.50787 0.95052 15.25015 0.021981 0.056328 0.076248
4.92637 1.82554 7.91693 0.064989 0.014413 0.071395
3.84249 1.46511 15.51921 0.058103 0.027023 0.072248
5.37401 4.77851 2.47698 -0.004888 -0.001221 -0.020899
5.70209 5.65574 10.26315 -0.175937 0.051195 -0.336448
8.02405 6.79255 5.89061 -0.033018 0.045124 -0.010219
8.11667 6.99697 13.72632 -0.032520 -0.010773 -0.052552
6.35244 7.18407 2.51896 0.011419 0.014374 0.002686
6.29235 8.10836 9.62738 -0.002514 0.111510 -0.068683
8.64195 9.21814 6.59683 0.008859 -0.033887 0.004929
8.63611 9.52924 13.90495 -0.013802 0.054162 0.038127
9.57290 8.14634 4.28435 0.067132 -0.025700 0.000397
9.10077 8.08767 11.38626 -0.797375 0.309688 1.761545
7.05564 8.87635 4.48975 -0.065008 0.043914 -0.016517
6.73182 8.83826 12.16487 0.013155 -0.002351 0.004022
7.53745 6.07474 8.42896 -0.016137 -0.010663 -0.019108
6.54134 5.60395 15.35702 -0.178206 0.317399 -1.081027
5.04257 6.65376 7.83014 -0.002220 0.020364 -0.059186
3.95062 5.88399 15.84691 0.123654 1.039828 2.276647
5.55158 3.31059 16.28865 -0.747249 -1.438452 -0.554128
5.28105 2.62530 13.68042 0.010435 0.113075 -0.028806
8.07928 7.59313 16.36778 0.006820 -0.029973 0.012486
1.17781 3.56701 15.77077 -0.078851 0.005415 0.003276
1.61470 6.29703 14.66416 -0.224337 0.111345 -0.147828
6.69055 4.77499 17.75829 -0.671915 -1.901222 5.102197
4.31766 6.20559 18.39611 -9.020120 5.061611 -9.503683
0.97890 1.10553 2.51757 0.002996 -0.016340 -0.010014
1.91994 2.91559 1.70414 0.008279 -0.015014 0.000131
0.90863 5.97807 2.57133 0.010047 0.008834 -0.007235
2.02044 7.69333 1.66475 0.001651 -0.014968 0.010427
5.74587 0.83143 2.53578 0.002831 -0.015421 -0.025177
6.68857 2.58671 1.68167 -0.000147 -0.011290 0.007389
5.74850 5.70069 2.54215 0.012907 0.017254 -0.008049
6.74205 7.43679 1.66582 0.003443 -0.018477 0.008476
5.98668 2.22467 13.12855 0.070502 -0.038928 -0.044050
0.79644 0.14397 14.50312 0.023575 -0.000862 0.001030
7.48414 8.35593 16.27640 -0.018939 -0.002347 0.033600
1.44328 2.62509 15.80542 0.031854 -0.016794 0.005603
1.15477 5.97527 15.45854 0.003312 -0.019509 0.082941
7.48691 5.03955 18.01762 5.427119 2.078725 1.922369
4.88013 5.86135 18.90061 8.144980 -4.583571 7.549003
3.40197 6.81582 17.12481 3.028599 -3.076100 -0.408166
-----------------------------------------------------------------------------------
total drift: 0.074418 0.039642 0.031145
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -839.3407479718 eV
energy without entropy= -839.3532890148 energy(sigma->0) = -839.34492832
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.985 0.502 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.607 0.929 0.473 2.010
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.633 0.988 0.501 2.123
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.975 0.508 2.102
14 0.626 0.994 0.523 2.142
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 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.558 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.951 0.475 2.046
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 0.957 0.474 2.055
30 0.627 0.979 0.497 2.103
31 0.638 1.006 0.541 2.184
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 1.236 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 4.233
39 1.238 2.997 0.006 4.241
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 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
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 2.991 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 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.003 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.995 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 2.957 0.006 4.203
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 1.243 2.990 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 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
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 2.953 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.971 0.007 4.221
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 4.204
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 4.188
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 1.241 2.999 0.007 4.247
93 1.231 3.007 0.005 4.242
94 1.257 2.826 0.005 4.088
95 1.233 3.020 0.005 4.259
96 1.245 2.985 0.011 4.241
97 1.243 2.956 0.011 4.210
98 1.246 2.956 0.011 4.213
99 1.244 2.964 0.011 4.218
100 1.238 3.130 0.012 4.381
101 1.239 2.940 0.012 4.190
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 0.148 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 0.152 0.006 0.000 0.158
115 0.181 0.009 0.001 0.191
116 0.207 0.012 0.001 0.220
117 0.064 0.001 0.000 0.064
--------------------------------------------------
tot 108.17 239.49 16.20 363.86
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): 1072.275
User time (sec): 884.219
System time (sec): 188.056
Elapsed time (sec): 1072.638
Maximum memory used (kb): 944076.
Average memory used (kb): N/A
Minor page faults: 313648
Major page faults: 0
Voluntary context switches: 22941