./iterations/neb0_image05_iter16_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 00:39:13
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 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
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- 43 1.64 39 1.65 35 1.66 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 0.326 0.594 0.617- 39 1.62 99 1.64 51 1.64 94 1.71
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- 57 1.62 51 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 0.122 0.617- 66 1.64 47 1.65 76 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 74 1.63 68 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 0.818 0.656 0.651- 97 1.64 92 1.65 82 1.67 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 1.64 88 1.68 86 1.71
29 0.965 0.387 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.543 0.215 0.650- 95 1.63 78 1.63 96 1.65 76 1.68
31 0.574 0.513 0.707- 92 1.69 95 1.69 100 1.73 94 1.95
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 1.66
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 1.65
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 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 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 0.687 0.563- 14 1.62 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 0.926 0.539 0.679- 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 0.784 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 0.429 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 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.149 0.662- 30 1.63 3 1.64
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 0.719 0.585- 28 1.64 24 1.67
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 0.667 0.578 0.653- 24 1.65 31 1.69
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.409 0.607 0.681- 10 1.71 31 1.95
95 0.563 0.342 0.694- 30 1.63 31 1.69
96 0.542 0.270 0.583- 110 0.98 30 1.65
97 0.830 0.780 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.167 0.646 0.626- 114 0.98 10 1.64
100 0.683 0.487 0.764- 115 0.99 31 1.73
101 0.438 0.636 0.776- 116 0.95 117 1.17
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 0.615 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 0.118 0.614 0.660- 99 0.98
115 0.777 0.524 0.769- 100 0.99
116 0.499 0.607 0.805- 101 0.95
117 0.386 0.665 0.733- 101 1.17
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
0.302781670 0.088275890 0.608865600
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343063400 0.347720820 0.536679780
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.325755840 0.594095820 0.617206020
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343157880 0.839626520 0.538981930
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.813952160 0.121647480 0.616690370
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835581130 0.353050840 0.535956870
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.817502030 0.656434420 0.651340750
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838840620 0.855909760 0.544736450
0.964874810 0.387244170 0.650698970
0.543117050 0.215056840 0.650197620
0.573793910 0.512947000 0.707352830
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302695830 0.187049670 0.552318150
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.357106550 0.439327690 0.595462730
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195746960 0.406728040 0.513796680
0.264636230 0.071637870 0.356300840
0.151265840 0.071817180 0.637387170
0.011309780 0.146078830 0.336132900
0.896388420 0.230480080 0.658190630
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.376799560 0.687211920 0.562744470
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374922580 0.944026510 0.591552970
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184284740 0.865159470 0.519626480
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.925719010 0.539156350 0.678913690
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783657110 0.200253540 0.555982010
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920007470 0.428532580 0.585879170
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703355730 0.436061360 0.514480170
0.756106810 0.098888730 0.359836870
0.668185740 0.096875860 0.650989720
0.505562790 0.187344010 0.337930610
0.392750680 0.148608340 0.662416500
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.833474350 0.718597550 0.585408190
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886246200 0.978164170 0.593554720
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690720700 0.907104820 0.519192260
0.773522520 0.623413830 0.359786520
0.667272040 0.577605430 0.652958900
0.517488120 0.682834440 0.334225970
0.409360380 0.607379490 0.681169010
0.562718970 0.342327620 0.694404690
0.541971220 0.269911490 0.583372020
0.829564960 0.779724870 0.698906970
0.121307390 0.366004270 0.673119340
0.167246990 0.645992060 0.626100550
0.683178580 0.487420490 0.764445560
0.437702770 0.635650930 0.776047610
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
0.614936630 0.228154200 0.560153190
0.081726040 0.014832940 0.619044290
0.767965120 0.857724670 0.694909930
0.148406220 0.269114270 0.674638680
0.118276070 0.613520500 0.659818810
0.776881850 0.524298170 0.769021700
0.498756810 0.606619630 0.805412630
0.386367790 0.664722310 0.732661010
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
0.30278167 0.08827589 0.60886560
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34306340 0.34772082 0.53667978
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32575584 0.59409582 0.61720602
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34315788 0.83962652 0.53898193
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81395216 0.12164748 0.61669037
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83558113 0.35305084 0.53595687
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81750203 0.65643442 0.65134075
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83884062 0.85590976 0.54473645
0.96487481 0.38724417 0.65069897
0.54311705 0.21505684 0.65019762
0.57379391 0.51294700 0.70735283
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30269583 0.18704967 0.55231815
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35710655 0.43932769 0.59546273
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19574696 0.40672804 0.51379668
0.26463623 0.07163787 0.35630084
0.15126584 0.07181718 0.63738717
0.01130978 0.14607883 0.33613290
0.89638842 0.23048008 0.65819063
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37679956 0.68721192 0.56274447
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37492258 0.94402651 0.59155297
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18428474 0.86515947 0.51962648
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92571901 0.53915635 0.67891369
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78365711 0.20025354 0.55598201
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92000747 0.42853258 0.58587917
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70335573 0.43606136 0.51448017
0.75610681 0.09888873 0.35983687
0.66818574 0.09687586 0.65098972
0.50556279 0.18734401 0.33793061
0.39275068 0.14860834 0.66241650
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83347435 0.71859755 0.58540819
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88624620 0.97816417 0.59355472
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69072070 0.90710482 0.51919226
0.77352252 0.62341383 0.35978652
0.66727204 0.57760543 0.65295890
0.51748812 0.68283444 0.33422597
0.40936038 0.60737949 0.68116901
0.56271897 0.34232762 0.69440469
0.54197122 0.26991149 0.58337202
0.82956496 0.77972487 0.69890697
0.12130739 0.36600427 0.67311934
0.16724699 0.64599206 0.62610055
0.68317858 0.48742049 0.76444556
0.43770277 0.63565093 0.77604761
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
0.61493663 0.22815420 0.56015319
0.08172604 0.01483294 0.61904429
0.76796512 0.85772467 0.69490993
0.14840622 0.26911427 0.67463868
0.11827607 0.61352050 0.65981881
0.77688185 0.52429817 0.76902170
0.49875681 0.60661963 0.80541263
0.38636779 0.66472231 0.73266101
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95040148 0.86018852 14.26430844
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34291955 3.38830294 12.57316215
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.17426915 5.78905978 14.45970513
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34384019 8.18158949 12.62709618
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.93141031 1.18537197 14.44762465
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14216992 3.44024036 12.55622604
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.96600138 6.39650705 15.25940266
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17393143 8.34025859 12.76191123
9.40204891 3.77343111 15.24436725
5.29230633 2.09558267 15.23262178
5.59123147 4.99831971 16.57163575
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94956503 1.82267184 12.93953288
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.47976050 4.28094960 13.95031029
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90742102 3.96328817 12.03706420
2.57870011 0.69806233 8.34730206
1.47398275 0.69980958 14.93250265
0.11020612 1.42343886 7.87481402
8.73469561 2.24587165 15.41987946
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.67165549 6.69641286 13.18379736
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65336559 9.19889640 13.85871368
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79572948 8.43039073 12.17364289
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.02050226 5.25371200 15.90537268
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63620565 1.95133457 13.02536862
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96484719 4.17575859 13.72578971
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85372331 4.24912143 12.05307679
7.36774671 0.96360343 8.43014304
6.51101567 0.94398938 15.25117884
4.92636561 1.82553998 7.91693019
3.82708831 1.44808722 15.51888179
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.12164078 7.00224448 13.71475574
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63586657 9.53154469 13.90561004
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73060353 8.83911964 12.16347013
7.53745096 6.07474385 8.42896346
6.50211228 5.62837214 15.29731216
5.04256984 6.65375729 7.83013907
3.98893854 5.91850011 15.95820959
5.48331371 3.33574987 16.26829087
5.28114100 2.63010393 13.66705301
8.08354643 7.59788865 16.37376884
1.18205803 3.56646273 15.76962450
1.62970819 6.29475335 14.66808333
6.65711070 4.74958123 17.90918596
4.26511586 6.19398607 18.18099507
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
5.99213930 2.22320753 13.12308969
0.79636469 0.14453691 14.50277153
7.48329788 8.35794366 16.28012747
1.44611770 2.62233556 15.80521911
1.15251987 5.97834008 15.45802394
7.57018535 5.10892914 18.01639430
4.86004596 5.91109579 18.86894936
3.76489138 6.47726690 17.16454769
--------------------------------------------------------------------------------------------------------
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 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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) : 0.4226717E+04 (-0.2384845E+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 = 45942.83996576
-Hartree energ DENC = -76071.36811922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.10974539
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02475092
eigenvalues EBANDS = -1916.94971543
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.71654382 eV
energy without entropy = 4226.69179290 energy(sigma->0) = 4226.70829352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4651932E+04 (-0.4556402E+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 = 45942.83996576
-Hartree energ DENC = -76071.36811922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.10974539
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02290620
eigenvalues EBANDS = -6568.87985724
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.21544271 eV
energy without entropy = -425.23834891 energy(sigma->0) = -425.22307811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5147782E+03 (-0.5124573E+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 = 45942.83996576
-Hartree energ DENC = -76071.36811922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.10974539
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02418092
eigenvalues EBANDS = -7083.65937284
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -939.99368359 eV
energy without entropy = -940.01786451 energy(sigma->0) = -940.00174390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.1240048E+02 (-0.1235524E+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 = 45942.83996576
-Hartree energ DENC = -76071.36811922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.10974539
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02425217
eigenvalues EBANDS = -7096.05992347
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.39416297 eV
energy without entropy = -952.41841514 energy(sigma->0) = -952.40224703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3974549E+00 (-0.3969510E+00)
number of electron 560.0000294 magnetization
augmentation part 51.8648322 magnetization
Broyden mixing:
rms(total) = 0.80820E+01 rms(broyden)= 0.80764E+01
rms(prec ) = 0.83956E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.83996576
-Hartree energ DENC = -76071.36811922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.10974539
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02430651
eigenvalues EBANDS = -7096.45743270
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.79161786 eV
energy without entropy = -952.81592437 energy(sigma->0) = -952.79972003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079378E+03 (-0.4715536E+02)
number of electron 560.0000248 magnetization
augmentation part 42.1656527 magnetization
Broyden mixing:
rms(total) = 0.37377E+01 rms(broyden)= 0.37353E+01
rms(prec ) = 0.37702E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1270
1.1270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.83996576
-Hartree energ DENC = -77378.90997386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.83490887
PAW double counting = 45651.06881699 -45254.33655631
entropy T*S EENTRO = 0.02487669
eigenvalues EBANDS = -5741.09302958
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.85382045 eV
energy without entropy = -844.87869714 energy(sigma->0) = -844.86211268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.3952491E+00 (-0.1427579E+01)
number of electron 560.0000248 magnetization
augmentation part 41.5202214 magnetization
Broyden mixing:
rms(total) = 0.14559E+01 rms(broyden)= 0.14557E+01
rms(prec ) = 0.14840E+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 = 45942.83996576
-Hartree energ DENC = -77585.05294154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.46291381
PAW double counting = 64845.36732413 -64448.19750710
entropy T*S EENTRO = 0.02557870
eigenvalues EBANDS = -5545.62107606
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.45857131 eV
energy without entropy = -844.48415001 energy(sigma->0) = -844.46709755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3222450E+00 (-0.9468098E-01)
number of electron 560.0000248 magnetization
augmentation part 41.7208310 magnetization
Broyden mixing:
rms(total) = 0.59975E+00 rms(broyden)= 0.59970E+00
rms(prec ) = 0.61723E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5487
1.0813 1.0813 2.4835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.83996576
-Hartree energ DENC = -77687.02077359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.39605069
PAW double counting = 74649.89782708 -74252.79462368
entropy T*S EENTRO = 0.02470701
eigenvalues EBANDS = -5447.19665056
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.13632631 eV
energy without entropy = -844.16103331 energy(sigma->0) = -844.14456197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.4700682E-01 (-0.4141580E-01)
number of electron 560.0000249 magnetization
augmentation part 41.6504680 magnetization
Broyden mixing:
rms(total) = 0.94297E-01 rms(broyden)= 0.94105E-01
rms(prec ) = 0.10610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4159
2.5277 1.1295 1.1295 0.8768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.83996576
-Hartree energ DENC = -77815.44461015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.14186850
PAW double counting = 82345.36806618 -81948.81049490
entropy T*S EENTRO = 0.02541928
eigenvalues EBANDS = -5323.92670515
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.08931949 eV
energy without entropy = -844.11473877 energy(sigma->0) = -844.09779258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.1744417E-02 (-0.6135331E-02)
number of electron 560.0000248 magnetization
augmentation part 41.6190013 magnetization
Broyden mixing:
rms(total) = 0.67686E-01 rms(broyden)= 0.67506E-01
rms(prec ) = 0.77344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3585
2.5516 1.5772 1.0182 1.0182 0.6273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.83996576
-Hartree energ DENC = -77836.72429048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.65535133
PAW double counting = 82160.31035536 -81763.73577692
entropy T*S EENTRO = 0.02506292
eigenvalues EBANDS = -5303.17541403
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.08757507 eV
energy without entropy = -844.11263799 energy(sigma->0) = -844.09592938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.4804146E-02 (-0.8482773E-03)
number of electron 560.0000248 magnetization
augmentation part 41.6204729 magnetization
Broyden mixing:
rms(total) = 0.35311E-01 rms(broyden)= 0.35279E-01
rms(prec ) = 0.45738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4272
2.5977 2.1479 1.0688 1.0688 1.0007 0.6795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.83996576
-Hartree energ DENC = -77853.44566492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.87000926
PAW double counting = 81845.74310873 -81449.08782130
entropy T*S EENTRO = 0.02573716
eigenvalues EBANDS = -5286.74527659
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.08277093 eV
energy without entropy = -844.10850808 energy(sigma->0) = -844.09134998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.4599648E-02 (-0.7008231E-03)
number of electron 560.0000248 magnetization
augmentation part 41.6235354 magnetization
Broyden mixing:
rms(total) = 0.13262E-01 rms(broyden)= 0.13232E-01
rms(prec ) = 0.24092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4597
2.8080 2.5277 1.1387 1.1387 0.9472 0.9472 0.7103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.83996576
-Hartree energ DENC = -77873.70837436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.03221529
PAW double counting = 81524.40469588 -81127.66501041
entropy T*S EENTRO = 0.02585558
eigenvalues EBANDS = -5266.72469001
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.07817128 eV
energy without entropy = -844.10402686 energy(sigma->0) = -844.08678981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.8448761E-04 (-0.4624326E-03)
number of electron 560.0000248 magnetization
augmentation part 41.6262025 magnetization
Broyden mixing:
rms(total) = 0.12717E-01 rms(broyden)= 0.12695E-01
rms(prec ) = 0.18792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4274
2.8002 2.5869 1.1612 1.1612 1.0990 1.0990 0.7558 0.7558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.83996576
-Hartree energ DENC = -77888.57132710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.10905322
PAW double counting = 81397.39223479 -81000.61390538
entropy T*S EENTRO = 0.02588975
eigenvalues EBANDS = -5251.97716881
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.07808679 eV
energy without entropy = -844.10397654 energy(sigma->0) = -844.08671671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2101770E-02 (-0.2079884E-03)
number of electron 560.0000248 magnetization
augmentation part 41.6229906 magnetization
Broyden mixing:
rms(total) = 0.10109E-01 rms(broyden)= 0.10083E-01
rms(prec ) = 0.14665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4022
3.0833 2.5427 1.4458 1.0299 1.0299 1.0785 0.7715 0.8192 0.8192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.83996576
-Hartree energ DENC = -77896.72356083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.15156009
PAW double counting = 81429.95369243 -81033.18178565
entropy T*S EENTRO = 0.02592221
eigenvalues EBANDS = -5243.86315355
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.08018856 eV
energy without entropy = -844.10611077 energy(sigma->0) = -844.08882930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2617678E-02 (-0.7378734E-04)
number of electron 560.0000248 magnetization
augmentation part 41.6243444 magnetization
Broyden mixing:
rms(total) = 0.63969E-02 rms(broyden)= 0.63591E-02
rms(prec ) = 0.95796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6160
4.2221 2.8530 2.4996 1.0743 1.0743 1.0779 1.0779 0.8987 0.6913 0.6913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.83996576
-Hartree energ DENC = -77905.28709044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.17949273
PAW double counting = 81462.19379443 -81065.41247429
entropy T*S EENTRO = 0.02593155
eigenvalues EBANDS = -5235.33959696
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.08280624 eV
energy without entropy = -844.10873779 energy(sigma->0) = -844.09145009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.4848422E-02 (-0.1306986E-03)
number of electron 560.0000248 magnetization
augmentation part 41.6236520 magnetization
Broyden mixing:
rms(total) = 0.45179E-02 rms(broyden)= 0.45095E-02
rms(prec ) = 0.53167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5952
4.9017 2.6483 2.4854 1.0035 1.0035 1.1072 1.1072 0.9571 0.9571 0.6879
0.6879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.83996576
-Hartree energ DENC = -77916.14012010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.20493599
PAW double counting = 81538.46396237 -81141.69036513
entropy T*S EENTRO = 0.02597483
eigenvalues EBANDS = -5224.50917937
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.08765466 eV
energy without entropy = -844.11362949 energy(sigma->0) = -844.09631294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.8781073E-03 (-0.3748596E-04)
number of electron 560.0000248 magnetization
augmentation part 41.6227596 magnetization
Broyden mixing:
rms(total) = 0.26479E-02 rms(broyden)= 0.26449E-02
rms(prec ) = 0.34332E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5608
5.2604 2.6454 2.4517 1.3308 1.0160 1.0160 1.0225 1.0225 0.9559 0.7038
0.6524 0.6524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.83996576
-Hartree energ DENC = -77917.61986705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.21470370
PAW double counting = 81516.51442067 -81119.74040484
entropy T*S EENTRO = 0.02598827
eigenvalues EBANDS = -5223.04051028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.08853277 eV
energy without entropy = -844.11452104 energy(sigma->0) = -844.09719553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2769
total energy-change (2. order) :-0.8821599E-03 (-0.4506649E-05)
number of electron 560.0000248 magnetization
augmentation part 41.6228287 magnetization
Broyden mixing:
rms(total) = 0.16977E-02 rms(broyden)= 0.16973E-02
rms(prec ) = 0.23282E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7402
6.6726 2.9989 2.4752 2.1560 1.1291 1.1291 1.0388 1.0388 0.8888 0.8888
0.8127 0.6973 0.6973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.83996576
-Hartree energ DENC = -77918.55542314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.21236873
PAW double counting = 81510.44651481 -81113.67250919
entropy T*S EENTRO = 0.02599178
eigenvalues EBANDS = -5222.10349466
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.08941493 eV
energy without entropy = -844.11540671 energy(sigma->0) = -844.09807886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.1144023E-02 (-0.6197377E-05)
number of electron 560.0000248 magnetization
augmentation part 41.6228856 magnetization
Broyden mixing:
rms(total) = 0.93406E-03 rms(broyden)= 0.93278E-03
rms(prec ) = 0.11691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7649
7.2219 3.1662 2.5413 2.2623 1.2736 0.9567 0.9567 1.0848 1.0848 0.9780
0.8969 0.8969 0.6940 0.6940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.83996576
-Hartree energ DENC = -77919.74262452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.20539172
PAW double counting = 81511.19721559 -81114.42522611
entropy T*S EENTRO = 0.02599324
eigenvalues EBANDS = -5220.90844562
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.09055895 eV
energy without entropy = -844.11655219 energy(sigma->0) = -844.09922336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.2563858E-03 (-0.3553748E-05)
number of electron 560.0000248 magnetization
augmentation part 41.6233403 magnetization
Broyden mixing:
rms(total) = 0.47735E-03 rms(broyden)= 0.47603E-03
rms(prec ) = 0.61747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7613
7.5866 3.3855 2.6004 2.4317 1.3812 0.9426 0.9426 1.0524 1.0524 1.0261
1.0261 0.8033 0.8033 0.6927 0.6927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.83996576
-Hartree energ DENC = -77919.88920135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.20348591
PAW double counting = 81509.55520258 -81112.78218530
entropy T*S EENTRO = 0.02599311
eigenvalues EBANDS = -5220.76124704
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.09081534 eV
energy without entropy = -844.11680845 energy(sigma->0) = -844.09947971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1031474E-03 (-0.6039730E-06)
number of electron 560.0000248 magnetization
augmentation part 41.6232164 magnetization
Broyden mixing:
rms(total) = 0.44794E-03 rms(broyden)= 0.44753E-03
rms(prec ) = 0.51669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7809
7.6753 3.6096 2.7671 2.4387 1.7002 1.2102 1.2102 0.9502 0.9502 1.0535
1.0535 0.8334 0.8334 0.8088 0.6997 0.6997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.83996576
-Hartree energ DENC = -77919.90319889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.20434783
PAW double counting = 81507.71918506 -81110.94607130
entropy T*S EENTRO = 0.02599259
eigenvalues EBANDS = -5220.74831053
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.09091848 eV
energy without entropy = -844.11691108 energy(sigma->0) = -844.09958268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4851384E-04 (-0.2955681E-06)
number of electron 560.0000248 magnetization
augmentation part 41.6232121 magnetization
Broyden mixing:
rms(total) = 0.32097E-03 rms(broyden)= 0.32075E-03
rms(prec ) = 0.35794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8297
8.0145 4.3193 2.8266 2.5014 1.9749 1.3682 0.9716 0.9716 1.0962 1.0962
0.9376 0.9376 0.9036 0.9036 0.8956 0.6931 0.6931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.83996576
-Hartree energ DENC = -77919.88174587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.20479172
PAW double counting = 81507.74315428 -81110.96945733
entropy T*S EENTRO = 0.02599221
eigenvalues EBANDS = -5220.77083875
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.09096700 eV
energy without entropy = -844.11695920 energy(sigma->0) = -844.09963107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1719611E-04 (-0.1749014E-06)
number of electron 560.0000248 magnetization
augmentation part 41.6231405 magnetization
Broyden mixing:
rms(total) = 0.14928E-03 rms(broyden)= 0.14890E-03
rms(prec ) = 0.16871E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8063
7.9785 4.5183 2.8611 2.4957 1.9940 1.5187 1.1450 1.1450 0.9679 0.9679
1.0887 1.0887 0.9596 0.8249 0.8249 0.6978 0.6978 0.7392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.83996576
-Hartree energ DENC = -77919.87975574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.20547009
PAW double counting = 81508.03293460 -81111.25922463
entropy T*S EENTRO = 0.02599275
eigenvalues EBANDS = -5220.77353802
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.09098419 eV
energy without entropy = -844.11697695 energy(sigma->0) = -844.09964845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.3192341E-05 (-0.7240084E-07)
number of electron 560.0000248 magnetization
augmentation part 41.6231405 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.83996576
-Hartree energ DENC = -77919.88027101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.20570171
PAW double counting = 81508.17858233 -81111.40494691
entropy T*S EENTRO = 0.02599322
eigenvalues EBANDS = -5220.77318347
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.09098739 eV
energy without entropy = -844.11698060 energy(sigma->0) = -844.09965179
--------------------------------------------------------------------------------------------------------
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 -90.2287 2 -90.2559 3 -90.0823 4 -89.9805 5 -89.9847
6 -90.2133 7 -90.3240 8 -90.1229 9 -90.2028 10 -90.0667
11 -89.9566 12 -90.3211 13 -90.2019 14 -90.1717 15 -90.3695
16 -90.2355 17 -91.0211 18 -89.9937 19 -90.2783 20 -90.1835
21 -90.3254 22 -90.1624 23 -90.1337 24 -90.5720 25 -89.9755
26 -90.4526 27 -90.1798 28 -91.0649 29 -90.6726 30 -90.4397
31 -91.1602 32 -75.4853 33 -76.2074 34 -76.1256 35 -75.9147
36 -76.4997 37 -76.0342 38 -76.1201 39 -75.7491 40 -76.0707
41 -76.1400 42 -76.0786 43 -75.6599 44 -76.1325 45 -76.2124
46 -76.1363 47 -76.5811 48 -75.5127 49 -75.9140 50 -76.0800
51 -75.9927 52 -76.4768 53 -76.1357 54 -76.1341 55 -76.0945
56 -76.0604 57 -76.2033 58 -76.0603 59 -76.2480 60 -76.0669
61 -76.0266 62 -76.4148 63 -75.5143 64 -76.3949 65 -76.1085
66 -76.7793 67 -76.5476 68 -76.3300 69 -76.0899 70 -76.4615
71 -76.0808 72 -76.2415 73 -76.0635 74 -76.4182 75 -76.2039
76 -76.6054 77 -76.2272 78 -76.1805 79 -75.5401 80 -76.0119
81 -76.0688 82 -76.4023 83 -76.5389 84 -76.1418 85 -76.1314
86 -76.7904 87 -76.0600 88 -76.4101 89 -76.0479 90 -76.3360
91 -76.1175 92 -75.9262 93 -76.1322 94 -76.1491 95 -76.0470
96 -76.2731 97 -76.1969 98 -76.2127 99 -75.9183 100 -75.6438
101 -75.2422 102 -38.9734 103 -40.7188 104 -39.0119 105 -40.6861
106 -38.9849 107 -40.7580 108 -39.0168 109 -40.7503 110 -40.2496
111 -40.2338 112 -40.4371 113 -40.0653 114 -39.9825 115 -39.8180
116 -40.0276 117 -38.3499
E-fermi : -1.8206 XC(G=0): -6.1487 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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274 -2.5946 2.00000
275 -2.5807 2.00000
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277 -2.4533 2.00007
278 -2.3789 2.00057
279 -2.0642 2.07090
280 -1.9645 1.93320
281 2.3830 -0.00000
282 3.0554 -0.00000
283 3.1870 -0.00000
284 3.7357 0.00000
285 4.3057 0.00000
286 4.3877 0.00000
287 4.4130 0.00000
288 4.4468 0.00000
289 4.6417 0.00000
290 4.6885 0.00000
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293 5.1091 0.00000
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295 5.2455 0.00000
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297 5.3227 0.00000
298 5.3685 0.00000
299 5.4604 0.00000
300 5.4737 0.00000
301 5.5074 0.00000
302 5.5700 0.00000
303 5.6895 0.00000
304 5.7537 0.00000
305 5.8075 0.00000
306 5.8775 0.00000
307 5.9598 0.00000
308 5.9992 0.00000
309 6.0891 0.00000
310 6.0957 0.00000
311 6.1924 0.00000
312 6.2104 0.00000
313 6.2347 0.00000
314 6.2412 0.00000
315 6.3285 0.00000
316 6.3534 0.00000
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318 6.4126 0.00000
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334 6.9073 0.00000
335 6.9323 0.00000
336 6.9588 0.00000
337 6.9878 0.00000
338 7.0285 0.00000
339 7.0638 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7560 2.00000
3 -21.7002 2.00000
4 -21.6204 2.00000
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338 7.0463 0.00000
339 7.0948 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
19.201 26.793 -0.002 -0.001 -0.001 -0.003 -0.002 -0.002
26.793 37.394 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.986 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.985 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.985
-0.003 -0.005 7.986 -0.000 0.000 14.903 -0.001 0.000
-0.002 -0.002 -0.000 7.985 -0.000 -0.001 14.902 -0.001
-0.002 -0.003 0.000 -0.000 7.985 0.000 -0.001 14.903
total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.200 0.010 0.076 -0.081 -0.006 -0.033
-7.078 3.881 -0.118 -0.006 -0.042 0.047 0.003 0.019
0.200 -0.118 5.979 0.059 -0.119 -1.968 -0.016 0.046
0.010 -0.006 0.059 6.441 0.021 -0.016 -2.147 -0.009
0.076 -0.042 -0.119 0.021 5.976 0.046 -0.009 -1.965
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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 57489.62132 57496.38807-69043.35802 -47.32108 334.05366 -103.71549
Hartree 67523.95127 67240.12322-56844.16278 11.87999 380.07022 -68.24425
E(xc) -2608.96500 -2607.42640 -2608.46581 0.66448 -0.16639 -0.12576
Local ************************117989.09078 50.23136 -735.49353 145.48821
n-local -801.78690 -795.11179 -782.17340 -10.90637 -4.23796 -0.83043
augment 335.73090 331.53958 329.52219 0.50843 1.70794 1.76406
Kinetic 10530.35141 10463.82739 10428.53509 6.50490 24.67875 24.14027
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.5082623 -31.6527954 -47.4147682 11.5617096 0.6126906 -1.5233870
in kB -19.0923542 -22.7976611 -34.1500903 8.3272247 0.4412852 -1.0972067
external PRESSURE = -25.3467019 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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0.871E+02 -.148E+03 -.694E+03 -.997E+02 0.171E+03 0.667E+03 0.128E+02 -.225E+02 0.277E+02 -.151E-03 0.132E-03 0.770E-03
-.671E+02 0.447E+02 -.907E+03 0.498E+02 -.668E+02 0.925E+03 0.167E+02 0.229E+02 -.184E+02 -.856E-04 -.191E-03 0.650E-03
0.111E+03 -.120E+03 -.805E+03 -.129E+03 0.127E+03 0.798E+03 0.181E+02 -.740E+01 0.558E+01 -.371E-03 -.263E-03 0.366E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 -.274E-04 -.874E-04 -.179E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.348E-04 -.764E-04 -.531E-04
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 -.281E-04 -.330E-04 0.634E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 -.412E-04 0.963E-04 -.496E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 -.944E-05 -.801E-04 0.228E-04
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.559E-04 -.753E-04 -.438E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 -.243E-04 -.630E-04 0.103E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.559E-04 0.954E-04 -.232E-04
-.311E+02 0.389E+02 -.278E+02 0.366E+02 -.420E+02 0.233E+02 -.556E+01 0.313E+01 0.450E+01 0.799E-04 -.668E-04 -.115E-06
0.457E+02 0.544E+02 -.954E+02 -.516E+02 -.591E+02 0.920E+02 0.580E+01 0.467E+01 0.341E+01 0.153E-05 0.332E-04 0.690E-04
0.478E+02 -.750E+02 -.145E+03 -.527E+02 0.815E+02 0.145E+03 0.501E+01 -.655E+01 0.544E+00 0.237E-04 -.636E-04 0.745E-04
-.249E+02 0.747E+02 -.162E+03 0.272E+02 -.824E+02 0.162E+03 -.236E+01 0.774E+01 -.412E+00 -.278E-04 0.681E-04 0.164E-03
0.289E+02 -.383E+01 -.198E+03 -.331E+02 0.132E+01 0.205E+03 0.418E+01 0.253E+01 -.658E+01 0.190E-04 0.804E-05 0.107E-03
-.856E+02 -.271E+02 -.155E+03 0.920E+02 0.299E+02 0.155E+03 -.727E+01 -.265E+01 -.108E+01 0.110E-03 0.157E-05 0.670E-04
-.380E+02 0.109E+02 -.177E+03 0.439E+02 -.134E+02 0.184E+03 -.543E+01 0.270E+01 -.629E+01 -.109E-03 -.772E-05 -.744E-04
0.484E+02 -.543E+02 -.127E+03 -.486E+02 0.542E+02 0.126E+03 0.163E+01 -.129E+01 0.149E+01 -.102E-04 -.140E-04 0.164E-03
-----------------------------------------------------------------------------------------------
-.101E+03 -.751E+02 0.579E+02 0.689E-12 0.554E-12 -.526E-12 0.101E+03 0.751E+02 -.579E+02 -.217E-03 -.869E-03 0.286E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.001727 0.073219 0.140945
3.61639 1.20186 7.19583 -0.064095 -0.051899 -0.012684
2.95040 0.86019 14.26431 0.022789 -0.023606 -0.036596
0.95336 3.86737 3.50655 -0.009538 -0.028268 0.035485
0.88511 3.71588 10.83686 -0.126081 0.451866 -0.527768
3.39957 3.60760 5.35624 -0.009299 0.011447 -0.024404
3.34292 3.38830 12.57316 0.105489 0.067219 0.236314
1.23036 6.14443 8.94875 -0.100903 -0.210559 0.264708
3.67381 6.07690 7.18436 -0.021922 0.002031 0.099817
3.17427 5.78906 14.45971 0.366251 -0.021689 0.444233
1.08088 8.72505 3.43409 0.001147 -0.007080 0.018845
0.83505 8.52989 10.86021 0.263999 -0.130169 -0.031129
3.47900 8.48857 5.35309 -0.010471 -0.033934 -0.016829
3.34384 8.18159 12.62710 0.042315 -0.041941 0.057262
6.06295 1.68164 9.06016 0.025503 -0.048115 -0.143219
8.44711 0.95776 7.22042 0.074419 -0.020356 -0.046283
7.93141 1.18537 14.44762 -0.094124 -0.013969 0.040459
5.78885 3.58967 3.47989 0.044095 -0.030007 0.045348
5.82152 4.13223 10.79981 -0.287104 0.834638 -0.178482
8.22723 3.38064 5.37634 0.024449 0.044774 -0.026481
8.14217 3.44024 12.55623 0.025929 -0.016146 0.009617
6.13485 6.60862 9.02305 -0.059471 -0.062047 0.172441
8.50944 5.88563 7.14719 0.059744 0.031577 0.078621
7.96600 6.39651 15.25940 -0.690328 -0.226440 0.016669
5.86005 8.46696 3.45793 0.044875 0.001562 0.060334
5.72428 9.00627 10.85230 0.344186 -0.650058 0.616721
8.32562 8.27961 5.30484 0.003921 0.009131 -0.048432
8.17393 8.34026 12.76191 -0.017739 0.097796 -0.024321
9.40205 3.77343 15.24437 0.048200 -0.072238 0.041603
5.29231 2.09558 15.23262 -0.089733 0.652753 0.345973
5.59123 4.99832 16.57164 0.329220 -0.112363 -0.046931
0.67119 0.16173 2.42132 -0.009109 -0.012469 -0.004168
0.76780 0.29346 10.27278 -0.116506 0.024868 -0.102282
2.91128 2.35946 6.28834 0.002634 0.022732 0.005515
2.94957 1.82267 12.93953 -0.033243 0.060903 -0.039994
1.47831 2.63152 2.52086 0.010282 0.032416 -0.012351
1.49556 2.70844 9.72226 -0.021486 -0.160683 -0.100435
4.04844 4.78404 6.27610 0.022098 -0.087788 -0.036821
3.47976 4.28095 13.95031 0.036463 -0.024089 0.051480
4.50654 3.02370 4.31286 0.041384 -0.020431 -0.018454
4.34341 3.66693 11.26079 -0.506211 -0.662205 1.266101
2.14386 4.25717 4.55451 -0.052349 0.023214 -0.010496
1.90742 3.96329 12.03706 0.018051 0.019359 0.010498
2.57870 0.69806 8.34730 0.037814 -0.003477 -0.045714
1.47398 0.69981 14.93250 -0.069964 0.003365 0.003266
0.11021 1.42344 7.87481 -0.046340 0.024042 -0.054860
8.73470 2.24587 15.41988 0.025337 0.053353 0.023607
0.46855 5.08377 2.57039 -0.004071 -0.004932 0.001560
0.66453 5.14960 10.10374 -0.251732 0.161061 -0.454913
2.97805 7.24526 6.28421 -0.016610 0.063486 -0.036383
3.67166 6.69641 13.18380 0.087539 0.129131 0.158532
1.58928 7.44464 2.49881 0.007179 -0.009746 -0.006055
1.37728 7.59736 9.65529 -0.024280 0.111248 0.017713
4.08337 9.68223 6.28579 0.020400 -0.043354 -0.007987
3.65337 9.19890 13.85871 -0.022106 -0.078099 -0.068893
4.61780 7.90053 4.34818 0.026757 0.003251 -0.001720
4.25961 8.49336 11.33067 0.246996 0.076383 -0.242282
2.24916 9.12422 4.50229 -0.035285 0.025925 -0.002038
1.79573 8.43039 12.17364 0.035274 -0.034154 0.007064
2.67365 5.63953 8.39714 0.067420 0.022459 -0.091601
0.25361 6.27231 7.66067 -0.020735 0.061672 -0.097905
9.02050 5.25371 15.90537 -0.132466 0.103942 0.007613
5.41072 9.63904 2.44869 0.006783 -0.011937 -0.011858
5.58200 0.79556 10.34351 0.081509 -0.035925 0.206126
7.93904 1.91280 6.00913 -0.028665 0.039186 0.009050
7.63621 1.95133 13.02537 0.034848 0.037008 -0.031011
6.31234 2.32119 2.53686 -0.015724 0.017826 -0.010235
6.39338 3.17739 9.61049 0.077909 -0.069130 0.156639
8.53974 4.34863 6.64330 -0.012781 -0.101534 -0.063905
8.96485 4.17576 13.72579 0.029255 0.038030 0.020757
9.47558 3.22251 4.35528 0.067333 -0.026365 -0.029229
9.19630 3.19497 11.41241 1.116467 -0.317122 -1.782182
6.95325 3.96298 4.55802 -0.058017 0.016175 -0.014634
6.85372 4.24912 12.05308 0.011994 0.012345 -0.017162
7.36775 0.96360 8.43014 -0.073972 0.022506 0.047491
6.51102 0.94399 15.25118 -0.135917 0.155507 0.011833
4.92637 1.82554 7.91693 0.054039 0.012453 0.052213
3.82709 1.44809 15.51888 0.192179 -0.004147 -0.016466
5.37401 4.77851 2.47698 -0.007677 0.006263 -0.035118
5.70209 5.65574 10.26315 -0.185246 0.070310 -0.361864
8.02405 6.79255 5.89061 -0.033232 0.052470 -0.025804
8.12164 7.00224 13.71476 0.094980 -0.143472 0.192681
6.35244 7.18407 2.51896 0.010784 0.009862 -0.010656
6.29235 8.10836 9.62738 -0.007740 0.100274 -0.090756
8.64195 9.21814 6.59683 0.009011 -0.041676 -0.011278
8.63587 9.53154 13.90561 0.028531 0.008156 -0.017270
9.57290 8.14634 4.28435 0.076404 -0.024345 -0.015533
9.10077 8.08767 11.38626 -0.727861 0.341034 1.662492
7.05564 8.87635 4.48975 -0.073192 0.044042 -0.032840
6.73060 8.83912 12.16347 0.034171 0.003448 0.000820
7.53745 6.07474 8.42896 -0.006950 -0.013048 -0.036986
6.50211 5.62837 15.29731 -0.199504 0.233703 0.710123
5.04257 6.65376 7.83014 -0.013126 0.018708 -0.077173
3.98894 5.91850 15.95821 0.456463 -0.673491 -0.803549
5.48331 3.33575 16.26829 -0.552891 0.830410 -0.112942
5.28114 2.63010 13.66705 -0.011738 -0.131185 0.018918
8.08355 7.59789 16.37377 0.014220 -0.074049 -0.058607
1.18206 3.56646 15.76962 -0.037124 -0.053316 -0.039089
1.62971 6.29475 14.66808 0.269081 -0.022771 0.251076
6.65711 4.74958 17.90919 -0.673590 0.769081 -0.361001
4.26512 6.19399 18.18100 -0.327672 -0.338124 -1.632779
0.97890 1.10553 2.51757 0.002673 -0.016367 -0.007815
1.91994 2.91559 1.70414 0.006975 -0.015782 0.004633
0.90863 5.97807 2.57133 0.008226 0.005757 -0.003058
2.02044 7.69333 1.66475 -0.000517 -0.012323 0.018689
5.74587 0.83143 2.53578 0.004446 -0.013240 -0.022917
6.68857 2.58671 1.68167 0.002333 -0.011485 0.008270
5.74850 5.70069 2.54215 0.014155 0.015087 -0.003552
6.74205 7.43679 1.66582 0.007269 -0.017642 0.014497
5.99214 2.22321 13.12309 -0.031121 -0.010662 -0.026253
0.79636 0.14454 14.50277 -0.085347 -0.042999 -0.022783
7.48330 8.35794 16.28013 0.035326 -0.029918 -0.004398
1.44612 2.62234 15.80522 0.002731 0.050143 -0.007684
1.15252 5.97834 15.45802 -0.013519 0.021424 0.048487
7.57019 5.10893 18.01639 -0.879601 0.105375 -0.493260
4.86005 5.91110 18.86895 0.445532 0.198529 0.676577
3.76489 6.47727 17.16455 1.429970 -1.341570 0.500842
-----------------------------------------------------------------------------------
total drift: 0.029966 0.026096 0.035504
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.0909873867 eV
energy without entropy= -844.1169806018 energy(sigma->0) = -844.09965179
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.990 0.506 2.128
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.604 0.921 0.467 1.992
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.949 0.466 2.038
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 0.625 0.989 0.518 2.131
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 2.049
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.559 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.616 0.926 0.450 1.992
25 0.629 0.983 0.500 2.112
26 0.616 0.966 0.503 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.939
29 0.623 0.955 0.472 2.050
30 0.624 0.962 0.482 2.068
31 0.589 0.780 0.333 1.702
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 2.979 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.235 2.994 0.006 4.235
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 4.250
44 1.235 2.991 0.006 4.232
45 1.240 2.972 0.010 4.222
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 2.985 0.006 4.228
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 3.002 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 4.230
61 1.233 3.001 0.005 4.239
62 1.241 2.949 0.006 4.196
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
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 4.231
69 1.233 3.001 0.005 4.240
70 1.241 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 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.241 2.949 0.007 4.197
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.222
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 2.970 0.005 4.204
83 1.238 2.972 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 2.960 0.006 4.204
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 1.242 2.948 0.006 4.195
93 1.231 3.007 0.005 4.242
94 1.246 2.888 0.005 4.138
95 1.231 2.967 0.004 4.202
96 1.246 2.979 0.010 4.236
97 1.244 2.952 0.011 4.206
98 1.246 2.955 0.011 4.212
99 1.246 2.955 0.011 4.211
100 1.241 2.922 0.009 4.171
101 1.226 2.940 0.007 4.173
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 0.155
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.147 0.005 0.000 0.152
116 0.151 0.007 0.000 0.158
117 0.097 0.004 0.000 0.101
--------------------------------------------------
tot 108.02 238.88 15.90 362.81
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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): 1088.934
User time (sec): 901.512
System time (sec): 187.421
Elapsed time (sec): 1089.230
Maximum memory used (kb): 941356.
Average memory used (kb): N/A
Minor page faults: 302063
Major page faults: 0
Voluntary context switches: 22803