./iterations/neb0_image05_iter14_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 23:57:38
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 1.64 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 0.325 0.594 0.617- 39 1.62 99 1.64 51 1.64 94 1.70
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 0.657 0.651- 97 1.64 92 1.65 82 1.66 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 1.62 70 1.63 62 1.67 47 1.68
30 0.543 0.215 0.650- 78 1.62 95 1.62 96 1.65 76 1.67
31 0.578 0.510 0.707- 95 1.68 92 1.68 100 1.70 94 2.00
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.303 0.187 0.552- 3 1.64 7 1.65
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.357 0.439 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 0.151 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 0.428 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 0.097 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.149 0.662- 30 1.62 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 0.718 0.585- 28 1.64 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 0.669 0.577 0.653- 24 1.65 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.408 0.607 0.680- 10 1.70 31 2.00
95 0.564 0.341 0.695- 30 1.62 31 1.68
96 0.542 0.270 0.583- 110 0.98 30 1.65
97 0.829 0.780 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.167 0.646 0.626- 114 0.98 10 1.64
100 0.684 0.487 0.764- 115 0.97 31 1.70
101 0.438 0.637 0.778- 116 0.94
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 0.613 0.660- 99 0.98
115 0.777 0.523 0.769- 100 0.97
116 0.500 0.605 0.806- 101 0.94
117 0.378 0.673 0.732-
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
0.303010000 0.088393160 0.608933800
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343023060 0.347595410 0.536619650
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.325181350 0.593917830 0.616897450
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343127700 0.839775250 0.538959910
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.813829640 0.121578800 0.616689550
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835665300 0.353032410 0.535968650
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.817703900 0.656572700 0.651346540
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838824490 0.855830750 0.544746460
0.964888350 0.387198750 0.650717440
0.543359380 0.214727230 0.650116200
0.577553650 0.509772240 0.706960250
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302663230 0.187080870 0.552342910
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.357025420 0.439086830 0.595320710
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195724900 0.406688890 0.513783680
0.264636230 0.071637870 0.356300840
0.151406310 0.071797040 0.637389620
0.011309780 0.146078830 0.336132900
0.896468200 0.230353280 0.658170740
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.376803200 0.687305680 0.562598280
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374913720 0.944042110 0.591567860
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184297080 0.865141010 0.519616860
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.925608460 0.539313820 0.678771890
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783606290 0.200299200 0.555980420
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.919978400 0.428469950 0.585912750
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703377970 0.436028150 0.514502830
0.756106810 0.098888730 0.359836870
0.668167660 0.097060250 0.650984600
0.505562790 0.187344010 0.337930610
0.393044540 0.149040410 0.662421050
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.833266570 0.718487780 0.585499300
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886247660 0.978068000 0.593545940
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690760340 0.907071390 0.519212960
0.773522520 0.623413830 0.359786520
0.668663010 0.577273300 0.653139590
0.517488120 0.682834440 0.334225970
0.408307440 0.606940600 0.680269790
0.564422450 0.340930570 0.694596680
0.542020910 0.269882060 0.583495440
0.829404550 0.779619450 0.698843550
0.121226020 0.365998100 0.673143450
0.166651610 0.646127120 0.625980740
0.684224410 0.487306460 0.763620420
0.437966900 0.636693230 0.778071510
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
0.614796230 0.228194510 0.560225590
0.081752840 0.014819160 0.619047580
0.767986190 0.857662610 0.694879540
0.148336270 0.269196860 0.674641940
0.118334840 0.613415850 0.659843600
0.776502210 0.523091290 0.769304430
0.499960010 0.604896220 0.805958150
0.377762650 0.672754260 0.732176410
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
0.30301000 0.08839316 0.60893380
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34302306 0.34759541 0.53661965
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32518135 0.59391783 0.61689745
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34312770 0.83977525 0.53895991
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81382964 0.12157880 0.61668955
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83566530 0.35303241 0.53596865
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81770390 0.65657270 0.65134654
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83882449 0.85583075 0.54474646
0.96488835 0.38719875 0.65071744
0.54335938 0.21472723 0.65011620
0.57755365 0.50977224 0.70696025
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30266323 0.18708087 0.55234291
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35702542 0.43908683 0.59532071
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19572490 0.40668889 0.51378368
0.26463623 0.07163787 0.35630084
0.15140631 0.07179704 0.63738962
0.01130978 0.14607883 0.33613290
0.89646820 0.23035328 0.65817074
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37680320 0.68730568 0.56259828
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37491372 0.94404211 0.59156786
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18429708 0.86514101 0.51961686
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92560846 0.53931382 0.67877189
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78360629 0.20029920 0.55598042
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.91997840 0.42846995 0.58591275
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70337797 0.43602815 0.51450283
0.75610681 0.09888873 0.35983687
0.66816766 0.09706025 0.65098460
0.50556279 0.18734401 0.33793061
0.39304454 0.14904041 0.66242105
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83326657 0.71848778 0.58549930
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88624766 0.97806800 0.59354594
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69076034 0.90707139 0.51921296
0.77352252 0.62341383 0.35978652
0.66866301 0.57727330 0.65313959
0.51748812 0.68283444 0.33422597
0.40830744 0.60694060 0.68026979
0.56442245 0.34093057 0.69459668
0.54202091 0.26988206 0.58349544
0.82940455 0.77961945 0.69884355
0.12122602 0.36599810 0.67314345
0.16665161 0.64612712 0.62598074
0.68422441 0.48730646 0.76362042
0.43796690 0.63669323 0.77807151
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
0.61479623 0.22819451 0.56022559
0.08175284 0.01481916 0.61904758
0.76798619 0.85766261 0.69487954
0.14833627 0.26919686 0.67464194
0.11833484 0.61341585 0.65984360
0.77650221 0.52309129 0.76930443
0.49996001 0.60489622 0.80595815
0.37776265 0.67275426 0.73217641
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95262640 0.86133124 14.26590621
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34252646 3.38708091 12.57175344
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.16867113 5.78732539 14.45247605
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34354611 8.18303876 12.62658030
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.93021644 1.18470273 14.44760544
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14299010 3.44006077 12.55650202
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.96796847 6.39785449 15.25953831
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17377425 8.33948869 12.76214575
9.40218085 3.77298852 15.24479995
5.29466767 2.09237084 15.23071430
5.62786758 4.96738383 16.56243851
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94924737 1.82297586 12.94011295
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.47896994 4.27860258 13.94698309
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90720606 3.96290668 12.03675964
2.57870011 0.69806233 8.34730206
1.47535153 0.69961333 14.93256005
0.11020612 1.42343886 7.87481402
8.73547301 2.24463607 15.41941348
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.67169096 6.69732648 13.18037247
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65327926 9.19904841 13.85906252
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79584972 8.43021085 12.17341752
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.01942503 5.25524644 15.90205063
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63571044 1.95177950 13.02533137
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96456392 4.17514830 13.72657641
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85394002 4.24879782 12.05360766
7.36774671 0.96360343 8.43014304
6.51083949 0.94578614 15.25105889
4.92636561 1.82553998 7.91693019
3.82995177 1.45229745 15.51898838
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.11961610 7.00117484 13.71689024
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63588080 9.53060757 13.90540435
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73098980 8.83879389 12.16395508
7.53745096 6.07474385 8.42896346
6.51566634 5.62513576 15.30154531
5.04256984 6.65375729 7.83013907
3.97867835 5.91422343 15.93714295
5.49991297 3.32213657 16.27278875
5.28162519 2.62981715 13.66994445
8.08198334 7.59686140 16.37228306
1.18126513 3.56640261 15.77018934
1.62390662 6.29606942 14.66527646
6.66730160 4.74847008 17.88985484
4.26768962 6.20414257 18.22841035
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
5.99077120 2.22360033 13.12478585
0.79662583 0.14440264 14.50284861
7.48350319 8.35733892 16.27941550
1.44543608 2.62314035 15.80529548
1.15309255 5.97732034 15.45860471
7.56648601 5.09716892 18.02301801
4.87177032 5.89430233 18.88172963
3.68104015 6.55553279 17.15319464
--------------------------------------------------------------------------------------------------------
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 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 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) : 0.4226247E+04 (-0.2384913E+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 = 45942.89976224
-Hartree energ DENC = -76070.46959601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.01723979
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02801696
eigenvalues EBANDS = -1918.28868462
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.24665477 eV
energy without entropy = 4226.21863781 energy(sigma->0) = 4226.23731578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4651373E+04 (-0.4555845E+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 = 45942.89976224
-Hartree energ DENC = -76070.46959601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.01723979
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00696610
eigenvalues EBANDS = -6569.64027901
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.12599048 eV
energy without entropy = -425.13295658 energy(sigma->0) = -425.12831252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5146404E+03 (-0.5123290E+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 = 45942.89976224
-Hartree energ DENC = -76070.46959601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.01723979
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02541323
eigenvalues EBANDS = -7084.29908180
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -939.76634614 eV
energy without entropy = -939.79175938 energy(sigma->0) = -939.77481722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1238952E+02 (-0.1234355E+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 = 45942.89976224
-Hartree energ DENC = -76070.46959601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.01723979
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02552679
eigenvalues EBANDS = -7096.68871910
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.15586988 eV
energy without entropy = -952.18139667 energy(sigma->0) = -952.16437881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4027546E+00 (-0.4022341E+00)
number of electron 560.0000307 magnetization
augmentation part 51.8702494 magnetization
Broyden mixing:
rms(total) = 0.80923E+01 rms(broyden)= 0.80867E+01
rms(prec ) = 0.84061E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.89976224
-Hartree energ DENC = -76070.46959601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.01723979
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02556451
eigenvalues EBANDS = -7097.09151137
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.55862443 eV
energy without entropy = -952.58418894 energy(sigma->0) = -952.56714594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081337E+03 (-0.4723437E+02)
number of electron 560.0000258 magnetization
augmentation part 42.1633110 magnetization
Broyden mixing:
rms(total) = 0.37418E+01 rms(broyden)= 0.37395E+01
rms(prec ) = 0.37744E+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 = 45942.89976224
-Hartree energ DENC = -77378.15268948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.80601415
PAW double counting = 45691.83403262 -45295.12601374
entropy T*S EENTRO = 0.01985726
eigenvalues EBANDS = -5741.42310255
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.42496851 eV
energy without entropy = -844.44482577 energy(sigma->0) = -844.43158760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4122582E+00 (-0.1432994E+01)
number of electron 560.0000258 magnetization
augmentation part 41.5227297 magnetization
Broyden mixing:
rms(total) = 0.14575E+01 rms(broyden)= 0.14573E+01
rms(prec ) = 0.14856E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
1.2721 1.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.89976224
-Hartree energ DENC = -77583.33797703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.41610385
PAW double counting = 64927.15959536 -64530.01613145
entropy T*S EENTRO = 0.02219804
eigenvalues EBANDS = -5546.87343233
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.01271032 eV
energy without entropy = -844.03490837 energy(sigma->0) = -844.02010967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3245976E+00 (-0.9405942E-01)
number of electron 560.0000258 magnetization
augmentation part 41.7205742 magnetization
Broyden mixing:
rms(total) = 0.59792E+00 rms(broyden)= 0.59790E+00
rms(prec ) = 0.61523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5566
1.0832 1.0832 2.5034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.89976224
-Hartree energ DENC = -77684.83516617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.36909556
PAW double counting = 74800.20780690 -74403.13892021
entropy T*S EENTRO = 0.02014344
eigenvalues EBANDS = -5448.92800548
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.68811271 eV
energy without entropy = -843.70825616 energy(sigma->0) = -843.69482719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4404825E-01 (-0.4150168E-01)
number of electron 560.0000258 magnetization
augmentation part 41.6512778 magnetization
Broyden mixing:
rms(total) = 0.87491E-01 rms(broyden)= 0.87442E-01
rms(prec ) = 0.98689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4889
2.5121 1.0320 1.0320 1.3794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.89976224
-Hartree energ DENC = -77813.19174732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.16628408
PAW double counting = 82596.49026907 -82199.97229193
entropy T*S EENTRO = 0.01783747
eigenvalues EBANDS = -5325.77134905
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.64406446 eV
energy without entropy = -843.66190193 energy(sigma->0) = -843.65001028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4118031E-03 (-0.6689269E-02)
number of electron 560.0000258 magnetization
augmentation part 41.6117908 magnetization
Broyden mixing:
rms(total) = 0.57842E-01 rms(broyden)= 0.57812E-01
rms(prec ) = 0.67137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3974
2.5584 1.6800 1.0222 1.0222 0.7042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.89976224
-Hartree energ DENC = -77837.75686747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.69052737
PAW double counting = 82144.95880879 -81748.40862872
entropy T*S EENTRO = 0.01856826
eigenvalues EBANDS = -5301.76381773
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.64447626 eV
energy without entropy = -843.66304452 energy(sigma->0) = -843.65066568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.3670454E-02 (-0.6902584E-03)
number of electron 560.0000258 magnetization
augmentation part 41.6225468 magnetization
Broyden mixing:
rms(total) = 0.31609E-01 rms(broyden)= 0.31606E-01
rms(prec ) = 0.41649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4779
2.5000 2.2984 1.0113 1.0113 1.0231 1.0231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.89976224
-Hartree energ DENC = -77851.90085682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.85033272
PAW double counting = 81939.86247301 -81543.22928362
entropy T*S EENTRO = 0.01827361
eigenvalues EBANDS = -5287.85867794
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.64080581 eV
energy without entropy = -843.65907942 energy(sigma->0) = -843.64689701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.3217076E-02 (-0.6795047E-03)
number of electron 560.0000258 magnetization
augmentation part 41.6232148 magnetization
Broyden mixing:
rms(total) = 0.11840E-01 rms(broyden)= 0.11827E-01
rms(prec ) = 0.21895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5046
2.9513 2.5083 1.1485 1.1485 0.9074 0.9340 0.9340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.89976224
-Hartree energ DENC = -77871.22665505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.99458982
PAW double counting = 81621.40200571 -81224.70152527
entropy T*S EENTRO = 0.01779932
eigenvalues EBANDS = -5268.74073650
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.63758873 eV
energy without entropy = -843.65538806 energy(sigma->0) = -843.64352184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.6127733E-03 (-0.3941395E-03)
number of electron 560.0000258 magnetization
augmentation part 41.6279787 magnetization
Broyden mixing:
rms(total) = 0.13248E-01 rms(broyden)= 0.13242E-01
rms(prec ) = 0.18061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4831
3.0081 2.5368 1.1579 1.1579 1.1349 1.1349 0.8673 0.8673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.89976224
-Hartree energ DENC = -77886.07887965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.07908546
PAW double counting = 81536.95584577 -81140.21053253
entropy T*S EENTRO = 0.01785413
eigenvalues EBANDS = -5254.01850792
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.63820151 eV
energy without entropy = -843.65605564 energy(sigma->0) = -843.64415288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2752206E-02 (-0.2543987E-03)
number of electron 560.0000258 magnetization
augmentation part 41.6256891 magnetization
Broyden mixing:
rms(total) = 0.90014E-02 rms(broyden)= 0.89928E-02
rms(prec ) = 0.12642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5084
3.3118 2.5187 1.7700 1.0362 1.0362 0.9773 0.9773 1.0494 0.8989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.89976224
-Hartree energ DENC = -77894.13713845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.11071051
PAW double counting = 81587.80555141 -81191.06433730
entropy T*S EENTRO = 0.01795351
eigenvalues EBANDS = -5245.99062661
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.64095371 eV
energy without entropy = -843.65890722 energy(sigma->0) = -843.64693822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.3470317E-02 (-0.7579524E-04)
number of electron 560.0000258 magnetization
augmentation part 41.6259156 magnetization
Broyden mixing:
rms(total) = 0.40067E-02 rms(broyden)= 0.40029E-02
rms(prec ) = 0.65823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7154
4.8989 2.7970 2.4834 1.0662 1.0662 1.0916 1.0916 0.8857 0.8865 0.8865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.89976224
-Hartree energ DENC = -77902.92241997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.13816669
PAW double counting = 81640.38736813 -81243.64302521
entropy T*S EENTRO = 0.01799365
eigenvalues EBANDS = -5237.23944056
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.64442403 eV
energy without entropy = -843.66241768 energy(sigma->0) = -843.65042191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.3537934E-02 (-0.8242651E-04)
number of electron 560.0000258 magnetization
augmentation part 41.6238922 magnetization
Broyden mixing:
rms(total) = 0.38838E-02 rms(broyden)= 0.38810E-02
rms(prec ) = 0.45230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7636
5.7158 2.8083 2.4665 1.5004 1.0521 1.0521 1.0073 1.0073 0.9647 0.9647
0.8602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.89976224
-Hartree energ DENC = -77910.50902825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.15779432
PAW double counting = 81691.25727021 -81294.52120095
entropy T*S EENTRO = 0.01803688
eigenvalues EBANDS = -5229.66776742
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.64796196 eV
energy without entropy = -843.66599885 energy(sigma->0) = -843.65397426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1354340E-02 (-0.2703349E-04)
number of electron 560.0000258 magnetization
augmentation part 41.6234032 magnetization
Broyden mixing:
rms(total) = 0.23513E-02 rms(broyden)= 0.23487E-02
rms(prec ) = 0.27786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7032
5.9065 2.8119 2.4564 1.6827 1.0548 1.0548 0.9979 0.9979 0.9861 0.9861
0.7518 0.7518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.89976224
-Hartree energ DENC = -77911.87398404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.15604651
PAW double counting = 81668.43144117 -81271.69634357
entropy T*S EENTRO = 0.01811413
eigenvalues EBANDS = -5228.30152374
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.64931630 eV
energy without entropy = -843.66743044 energy(sigma->0) = -843.65535435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2580
total energy-change (2. order) :-0.5173027E-03 (-0.3437563E-05)
number of electron 560.0000258 magnetization
augmentation part 41.6238245 magnetization
Broyden mixing:
rms(total) = 0.17452E-02 rms(broyden)= 0.17447E-02
rms(prec ) = 0.20661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8306
6.8943 2.9324 2.5248 2.2947 0.9658 0.9658 1.2022 1.2022 1.0452 1.0452
0.8961 0.9145 0.9145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.89976224
-Hartree energ DENC = -77912.24064485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.15157246
PAW double counting = 81661.62173176 -81264.88637330
entropy T*S EENTRO = 0.01815787
eigenvalues EBANDS = -5227.93121077
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.64983361 eV
energy without entropy = -843.66799148 energy(sigma->0) = -843.65588623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.5935649E-03 (-0.4661691E-05)
number of electron 560.0000258 magnetization
augmentation part 41.6243014 magnetization
Broyden mixing:
rms(total) = 0.79526E-03 rms(broyden)= 0.79389E-03
rms(prec ) = 0.94842E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8403
7.3486 3.3904 2.5661 2.4352 0.9997 0.9997 1.1270 1.1270 1.1233 1.0722
0.9519 0.9519 0.8356 0.8356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.89976224
-Hartree energ DENC = -77912.71352286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.14750577
PAW double counting = 81657.46354366 -81260.72874753
entropy T*S EENTRO = 0.01821094
eigenvalues EBANDS = -5227.45435037
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.65042717 eV
energy without entropy = -843.66863811 energy(sigma->0) = -843.65649748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) :-0.1462139E-03 (-0.2720018E-05)
number of electron 560.0000258 magnetization
augmentation part 41.6242541 magnetization
Broyden mixing:
rms(total) = 0.71578E-03 rms(broyden)= 0.71489E-03
rms(prec ) = 0.79612E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8419
7.7175 3.6218 2.7009 2.4484 1.4045 1.1805 1.1805 0.9496 0.9496 1.0081
1.0081 0.9040 0.9040 0.8251 0.8251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.89976224
-Hartree energ DENC = -77912.86877405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.14799427
PAW double counting = 81658.19614612 -81261.46176889
entropy T*S EENTRO = 0.01823112
eigenvalues EBANDS = -5227.29933519
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.65057338 eV
energy without entropy = -843.66880451 energy(sigma->0) = -843.65665043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5867757E-04 (-0.6569393E-06)
number of electron 560.0000258 magnetization
augmentation part 41.6242416 magnetization
Broyden mixing:
rms(total) = 0.54458E-03 rms(broyden)= 0.54442E-03
rms(prec ) = 0.59437E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8568
7.7665 3.9640 2.7911 2.3698 2.0582 0.9769 0.9769 1.1856 1.1856 1.0396
1.0396 0.8391 0.8791 0.8791 0.8787 0.8787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.89976224
-Hartree energ DENC = -77912.89160117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.14884806
PAW double counting = 81658.73419336 -81261.99904262
entropy T*S EENTRO = 0.01824567
eigenvalues EBANDS = -5227.27820859
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.65063206 eV
energy without entropy = -843.66887773 energy(sigma->0) = -843.65671395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2859450E-04 (-0.3809382E-06)
number of electron 560.0000258 magnetization
augmentation part 41.6242473 magnetization
Broyden mixing:
rms(total) = 0.31952E-03 rms(broyden)= 0.31932E-03
rms(prec ) = 0.34860E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8619
7.9167 4.3044 2.8105 2.4114 2.0318 0.9900 0.9900 1.1935 1.1935 1.1096
1.1096 1.0128 1.0128 0.9552 0.9552 0.8275 0.8275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.89976224
-Hartree energ DENC = -77912.87636231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.14937357
PAW double counting = 81660.47320500 -81263.73754003
entropy T*S EENTRO = 0.01826274
eigenvalues EBANDS = -5227.29453286
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.65066066 eV
energy without entropy = -843.66892339 energy(sigma->0) = -843.65674824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.9156909E-05 (-0.1683701E-06)
number of electron 560.0000258 magnetization
augmentation part 41.6242473 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.89976224
-Hartree energ DENC = -77912.88120456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.14981338
PAW double counting = 81660.35977846 -81263.62408942
entropy T*S EENTRO = 0.01827462
eigenvalues EBANDS = -5227.29017553
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.65066981 eV
energy without entropy = -843.66894443 energy(sigma->0) = -843.65676135
--------------------------------------------------------------------------------------------------------
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 -90.2441 2 -90.2654 3 -90.1260 4 -89.9772 5 -90.0043
6 -90.2163 7 -90.3379 8 -90.1374 9 -90.2118 10 -90.0167
11 -89.9528 12 -90.3411 13 -90.2047 14 -90.1860 15 -90.3863
16 -90.2451 17 -91.0622 18 -89.9902 19 -90.3023 20 -90.1866
21 -90.3495 22 -90.1784 23 -90.1428 24 -90.5780 25 -89.9715
26 -90.4761 27 -90.1825 28 -91.0950 29 -90.7002 30 -90.4901
31 -91.1682 32 -75.4791 33 -76.2261 34 -76.1319 35 -75.9490
36 -76.4932 37 -76.0525 38 -76.1261 39 -75.7630 40 -76.0703
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46 -76.1484 47 -76.6143 48 -75.5065 49 -75.9319 50 -76.0860
51 -75.9949 52 -76.4690 53 -76.1523 54 -76.1402 55 -76.1276
56 -76.0597 57 -76.2242 58 -76.0600 59 -76.2691 60 -76.0792
61 -76.0378 62 -76.4302 63 -75.5076 64 -76.4167 65 -76.1144
66 -76.8111 67 -76.5414 68 -76.3493 69 -76.0966 70 -76.4861
71 -76.0807 72 -76.2668 73 -76.0636 74 -76.4413 75 -76.2175
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91 -76.1306 92 -76.0221 93 -76.1441 94 -76.1025 95 -76.2082
96 -76.3342 97 -76.2188 98 -76.2394 99 -75.9112 100 -75.7532
101 -74.8491 102 -38.9671 103 -40.7104 104 -39.0052 105 -40.6758
106 -38.9782 107 -40.7505 108 -39.0094 109 -40.7407 110 -40.3157
111 -40.2554 112 -40.4693 113 -40.1026 114 -39.9815 115 -40.0759
116 -39.8436 117 -38.0414
E-fermi : -1.4731 XC(G=0): -6.1514 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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315 6.3100 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.202 26.796 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.796 37.397 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
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-0.001 -0.002 -0.000 7.986 -0.000 -0.001 14.903 -0.001
-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.904
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.011 0.076 -0.082 -0.006 -0.033
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0.200 -0.118 5.979 0.059 -0.119 -1.968 -0.016 0.046
0.011 -0.007 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
-0.082 0.047 -1.968 -0.016 0.046 0.667 0.005 -0.018
-0.006 0.004 -0.016 -2.147 -0.009 0.005 0.736 0.003
-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 57493.85761 57518.03683-69069.18322 -34.87835 329.90926 -108.79163
Hartree 67519.69639 67244.14773-56850.92399 16.71555 378.95218 -75.32359
E(xc) -2608.94700 -2607.41801 -2608.58630 0.64673 -0.18279 -0.13905
Local ************************118018.61112 32.68965 -730.03885 158.01426
n-local -801.77814 -794.21652 -780.99425 -10.57310 -4.07806 -0.60154
augment 335.77986 331.34562 329.59522 0.55863 1.65219 1.73527
Kinetic 10530.95919 10461.68728 10430.22105 7.03113 24.29460 24.00839
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.0636035 -30.9260137 -47.6631884 12.1902422 0.5085289 -1.0978863
in kB -18.0518508 -22.2742027 -34.3290128 8.7799200 0.3662637 -0.7907434
external PRESSURE = -24.8850221 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
-----------------------------------------------------------------------------------------------
0.454E+01 0.107E+02 0.738E+02 -.409E+01 -.994E+01 -.735E+02 -.444E+00 -.722E+00 -.732E-01 -.576E-04 -.104E-03 -.244E-03
0.228E+01 0.771E+01 0.231E+03 -.243E+01 -.750E+01 -.231E+03 0.850E-01 -.264E+00 -.350E+00 0.413E-05 0.371E-06 0.272E-03
0.420E+02 0.545E+02 -.455E+03 -.418E+02 -.555E+02 0.455E+03 -.180E+00 0.100E+01 -.371E+00 0.240E-04 -.542E-04 0.348E-03
0.230E+01 -.916E+01 0.508E+03 -.263E+01 0.118E+02 -.509E+03 0.320E+00 -.269E+01 0.143E+01 -.833E-04 -.108E-03 0.646E-03
0.171E+02 -.727E+00 -.761E+02 -.144E+02 0.183E+01 0.767E+02 -.282E+01 -.653E+00 -.118E+01 -.130E-03 -.386E-05 -.374E-03
0.815E+01 0.275E+00 0.375E+03 -.797E+01 -.100E+00 -.376E+03 -.193E+00 -.162E+00 0.254E+00 -.929E-04 -.817E-04 0.772E-03
-.100E+02 0.396E+01 -.219E+03 0.367E+01 -.158E+01 0.220E+03 0.642E+01 -.229E+01 -.607E+00 -.120E-04 0.359E-04 -.156E-03
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0.128E+02 -.603E+02 -.462E+03 -.149E+02 0.596E+02 0.461E+03 0.239E+01 0.697E+00 0.190E+01 -.215E-04 0.134E-03 0.525E-03
0.309E+01 -.145E+02 0.509E+03 -.333E+01 0.171E+02 -.511E+03 0.239E+00 -.262E+01 0.157E+01 -.105E-03 0.254E-03 0.429E-03
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0.662E+01 -.218E+01 0.374E+03 -.656E+01 0.217E+01 -.374E+03 -.750E-01 -.269E-01 0.348E+00 -.990E-04 0.790E-04 0.686E-03
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0.307E-01 0.456E+01 0.232E+03 0.333E+00 -.434E+01 -.233E+03 -.304E+00 -.194E+00 0.210E+00 0.457E-04 -.592E-05 0.320E-03
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0.788E+02 0.875E+02 -.863E+03 -.820E+02 -.713E+02 0.894E+03 0.308E+01 -.162E+02 -.309E+02 0.812E-04 0.110E-03 0.188E-03
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0.896E+02 -.469E+02 0.892E+03 -.116E+03 0.424E+02 -.912E+03 0.262E+02 0.446E+01 0.203E+02 0.233E-03 -.225E-03 0.981E-03
0.727E+02 -.448E+02 -.685E+02 -.881E+02 0.540E+02 0.779E+02 0.152E+02 -.900E+01 -.978E+01 -.963E-04 0.912E-04 -.588E-03
0.103E+03 -.241E+00 0.456E+03 -.127E+03 -.122E+01 -.455E+03 0.241E+02 0.152E+01 -.526E+00 -.202E-03 0.740E-04 0.820E-03
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0.183E+02 -.985E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.161E+01 -.211E+02 -.386E+01 -.379E-03 0.209E-03 0.853E-03
0.569E+02 0.793E+01 -.403E+03 -.685E+02 -.558E+01 0.420E+03 0.117E+02 -.237E+01 -.171E+02 -.116E-03 0.790E-06 -.548E-03
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0.686E+02 -.478E+02 0.909E+03 -.900E+02 0.411E+02 -.934E+03 0.214E+02 0.664E+01 0.248E+02 0.931E-04 0.728E-05 0.615E-03
0.536E+02 -.181E+02 -.118E+03 -.667E+02 0.319E+02 0.132E+03 0.132E+02 -.138E+02 -.145E+02 0.149E-03 -.912E-04 -.607E-03
0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.108E+02 0.120E+02 0.113E-03 -.149E-03 0.891E-03
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0.117E-01 0.701E+02 0.696E+03 0.412E+00 -.869E+02 -.700E+03 -.359E+00 0.168E+02 0.358E+01 0.287E-03 -.276E-03 0.988E-03
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-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 -.564E-04 0.133E-03 -.316E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 0.862E-06 -.930E-04 0.835E-04
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.784E-04 -.963E-04 -.125E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 -.182E-04 -.606E-04 0.196E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.769E-04 0.138E-03 0.898E-05
-.311E+02 0.389E+02 -.276E+02 0.366E+02 -.421E+02 0.230E+02 -.557E+01 0.314E+01 0.453E+01 0.798E-04 -.564E-04 -.545E-04
0.457E+02 0.543E+02 -.955E+02 -.515E+02 -.590E+02 0.921E+02 0.579E+01 0.465E+01 0.340E+01 0.540E-04 0.561E-04 0.177E-04
0.479E+02 -.751E+02 -.145E+03 -.529E+02 0.817E+02 0.145E+03 0.502E+01 -.658E+01 0.539E+00 -.262E-04 -.126E-03 0.847E-04
-.251E+02 0.748E+02 -.162E+03 0.275E+02 -.825E+02 0.162E+03 -.237E+01 0.776E+01 -.409E+00 0.149E-04 0.138E-03 0.168E-03
0.282E+02 -.365E+01 -.198E+03 -.323E+02 0.113E+01 0.205E+03 0.412E+01 0.255E+01 -.660E+01 0.814E-04 -.175E-04 0.107E-03
-.869E+02 -.273E+02 -.157E+03 0.942E+02 0.304E+02 0.158E+03 -.763E+01 -.275E+01 -.135E+01 -.619E-04 -.569E-04 0.101E-03
-.401E+02 0.143E+02 -.174E+03 0.468E+02 -.174E+02 0.181E+03 -.576E+01 0.307E+01 -.624E+01 -.488E-04 -.832E-04 0.413E-04
0.460E+02 -.534E+02 -.131E+03 -.449E+02 0.523E+02 0.131E+03 0.126E+01 -.112E+01 0.651E+00 -.411E-04 -.262E-04 0.132E-03
-----------------------------------------------------------------------------------------------
-.965E+02 -.761E+02 0.589E+02 0.284E-12 -.362E-12 0.739E-12 0.965E+02 0.762E+02 -.589E+02 -.565E-03 -.246E-04 0.293E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.002039 0.071726 0.129183
3.61639 1.20186 7.19583 -0.065489 -0.052823 -0.024942
2.95263 0.86133 14.26591 -0.028307 -0.045266 -0.071268
0.95336 3.86737 3.50655 -0.009178 -0.027682 0.024081
0.88511 3.71588 10.83686 -0.133089 0.452849 -0.549706
3.39957 3.60760 5.35624 -0.009793 0.011868 -0.036137
3.34253 3.38708 12.57175 0.079462 0.086594 0.206446
1.23036 6.14443 8.94875 -0.099709 -0.210537 0.254439
3.67381 6.07690 7.18436 -0.023489 0.001540 0.088477
3.16867 5.78733 14.45248 0.280474 -0.003627 0.363750
1.08088 8.72505 3.43409 0.001896 -0.008254 0.006914
0.83505 8.52989 10.86021 0.268528 -0.129859 -0.039445
3.47900 8.48857 5.35309 -0.010899 -0.034155 -0.028876
3.34355 8.18304 12.62658 0.049029 -0.081455 0.059207
6.06295 1.68164 9.06016 0.027055 -0.048744 -0.156946
8.44711 0.95776 7.22042 0.074169 -0.021861 -0.058467
7.93022 1.18470 14.44761 -0.022165 -0.013184 0.002213
5.78885 3.58967 3.47989 0.043615 -0.028842 0.033551
5.82152 4.13223 10.79981 -0.273733 0.838503 -0.180196
8.22723 3.38064 5.37634 0.024191 0.045998 -0.038199
8.14299 3.44006 12.55650 0.007397 -0.001364 -0.000889
6.13485 6.60862 9.02305 -0.059210 -0.064065 0.160177
8.50944 5.88563 7.14719 0.059169 0.030292 0.067025
7.96797 6.39785 15.25954 -0.512069 -0.167831 -0.006839
5.86005 8.46696 3.45793 0.044609 0.000776 0.047929
5.72428 9.00627 10.85230 0.345922 -0.655013 0.613743
8.32562 8.27961 5.30484 0.003689 0.010000 -0.060513
8.17377 8.33949 12.76215 -0.009420 0.070854 -0.019669
9.40218 3.77299 15.24480 0.042606 -0.038939 0.030179
5.29467 2.09237 15.23071 -0.090714 0.561105 0.323449
5.62787 4.96738 16.56244 -0.105782 0.428183 0.103420
0.67119 0.16173 2.42132 -0.009318 -0.013326 -0.000102
0.76780 0.29346 10.27278 -0.117855 0.023054 -0.097622
2.91128 2.35946 6.28834 0.002891 0.019711 0.011338
2.94925 1.82298 12.94011 -0.020495 0.026641 -0.030510
1.47831 2.63152 2.52086 0.009455 0.033591 -0.008410
1.49556 2.70844 9.72226 -0.021918 -0.159586 -0.096475
4.04844 4.78404 6.27610 0.022420 -0.085093 -0.031223
3.47897 4.27860 13.94698 0.036852 -0.021554 0.045722
4.50654 3.02370 4.31286 0.038592 -0.020803 -0.012683
4.34341 3.66693 11.26079 -0.497808 -0.672502 1.260516
2.14386 4.25717 4.55451 -0.049581 0.022669 -0.004765
1.90721 3.96291 12.03676 0.013587 0.017771 0.007487
2.57870 0.69806 8.34730 0.035408 -0.003348 -0.040036
1.47535 0.69961 14.93256 -0.074582 -0.003638 0.001960
0.11021 1.42344 7.87481 -0.043829 0.024382 -0.049302
8.73547 2.24464 15.41941 0.010445 0.050879 0.025388
0.46855 5.08377 2.57039 -0.004334 -0.006836 0.005991
0.66453 5.14960 10.10374 -0.253320 0.157952 -0.449878
2.97805 7.24526 6.28421 -0.016384 0.060662 -0.030724
3.67169 6.69733 13.18037 0.055610 0.113042 0.134191
1.58928 7.44464 2.49881 0.005979 -0.007913 -0.001367
1.37728 7.59736 9.65529 -0.026068 0.113668 0.021944
4.08337 9.68223 6.28579 0.020568 -0.040201 -0.002043
3.65328 9.19905 13.85906 -0.011866 -0.047329 -0.047822
4.61780 7.90053 4.34818 0.023816 0.003197 0.004353
4.25961 8.49336 11.33067 0.262845 0.096424 -0.256185
2.24916 9.12422 4.50229 -0.032507 0.025779 0.003982
1.79585 8.43021 12.17342 0.015811 -0.019523 0.004741
2.67365 5.63953 8.39714 0.065014 0.022153 -0.086607
0.25361 6.27231 7.66067 -0.018616 0.061715 -0.092632
9.01943 5.25525 15.90205 -0.050527 0.033575 0.056381
5.41072 9.63904 2.44869 0.007177 -0.012742 -0.007239
5.58200 0.79556 10.34351 0.082008 -0.038053 0.214269
7.93904 1.91280 6.00913 -0.028443 0.036300 0.014876
7.63571 1.95178 13.02533 0.028186 0.009747 -0.010407
6.31234 2.32119 2.53686 -0.015883 0.018858 -0.006597
6.39338 3.17739 9.61049 0.077290 -0.066507 0.162738
8.53974 4.34863 6.64330 -0.012544 -0.099007 -0.058370
8.96456 4.17515 13.72658 0.031217 0.029437 0.005258
9.47558 3.22251 4.35528 0.064178 -0.027314 -0.023568
9.19630 3.19497 11.41241 1.120350 -0.319827 -1.784923
6.95325 3.96298 4.55802 -0.054999 0.015522 -0.008697
6.85394 4.24880 12.05361 0.004979 0.009311 -0.021189
7.36775 0.96360 8.43014 -0.077505 0.023288 0.053894
6.51084 0.94579 15.25106 -0.088310 0.060004 0.011334
4.92637 1.82554 7.91693 0.057388 0.012957 0.058930
3.82995 1.45230 15.51899 0.118405 -0.042271 -0.001722
5.37401 4.77851 2.47698 -0.007129 0.004089 -0.029985
5.70209 5.65574 10.26315 -0.185041 0.064703 -0.354634
8.02405 6.79255 5.89061 -0.032949 0.049741 -0.020010
8.11962 7.00117 13.71689 0.104717 -0.081324 0.100545
6.35244 7.18407 2.51896 0.010597 0.011498 -0.005982
6.29235 8.10836 9.62738 -0.007931 0.104157 -0.083435
8.64195 9.21814 6.59683 0.009123 -0.038758 -0.005238
8.63588 9.53061 13.90540 0.015793 0.034050 -0.000539
9.57290 8.14634 4.28435 0.073047 -0.025004 -0.009610
9.10077 8.08767 11.38626 -0.735830 0.334540 1.675653
7.05564 8.87635 4.48975 -0.070168 0.043783 -0.026819
6.73099 8.83879 12.16396 0.016507 0.007013 -0.009001
7.53745 6.07474 8.42896 -0.010150 -0.012116 -0.030885
6.51567 5.62514 15.30155 -0.398823 0.102623 0.538575
5.04257 6.65376 7.83014 -0.009795 0.019303 -0.070942
3.97868 5.91422 15.93714 0.431318 -0.251690 0.206348
5.49991 3.32214 16.27279 -0.562402 0.703992 -0.179759
5.28163 2.62982 13.66994 -0.029039 -0.089208 -0.021197
8.08198 7.59686 16.37228 0.045818 -0.040136 -0.013850
1.18127 3.56640 15.77019 -0.034585 -0.023512 -0.037104
1.62391 6.29607 14.66528 0.257048 -0.036894 0.213355
6.66730 4.74847 17.88985 -0.936589 0.396609 -0.177993
4.26769 6.20414 18.22841 -1.375455 0.258609 -3.064128
0.97890 1.10553 2.51757 0.002686 -0.016245 -0.008939
1.91994 2.91559 1.70414 0.007104 -0.015744 0.002732
0.90863 5.97807 2.57133 0.008576 0.006438 -0.004603
2.02044 7.69333 1.66475 -0.000195 -0.013031 0.016078
5.74587 0.83143 2.53578 0.004147 -0.013481 -0.024072
6.68857 2.58671 1.68167 0.001794 -0.011555 0.006921
5.74850 5.70069 2.54215 0.013902 0.015549 -0.005173
6.74205 7.43679 1.66582 0.006455 -0.018017 0.012272
5.99077 2.22360 13.12479 0.011192 -0.019571 -0.057488
0.79663 0.14440 14.50285 -0.054320 -0.024907 -0.011854
7.48350 8.35734 16.27942 0.011069 -0.006157 0.002486
1.44544 2.62314 15.80530 0.013287 0.016861 -0.001541
1.15309 5.97732 15.45860 -0.006745 0.025841 0.025293
7.56649 5.09717 18.02302 -0.341179 0.334636 -0.415071
4.87177 5.89430 18.88173 0.891361 -0.043048 1.129028
3.68104 6.55553 17.15319 2.282281 -2.145340 0.654275
-----------------------------------------------------------------------------------
total drift: 0.043903 0.036708 0.045440
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -843.6506698137 eV
energy without entropy= -843.6689444335 energy(sigma->0) = -843.65676135
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.989 0.505 2.126
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 0.605 0.923 0.469 1.996
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.625 0.954 0.470 2.049
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 0.990 0.519 2.133
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 0.987 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.617 0.933 0.457 2.008
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.438 1.938
29 0.623 0.955 0.473 2.050
30 0.625 0.969 0.488 2.082
31 0.592 0.794 0.345 1.730
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 4.234
39 1.236 2.995 0.006 4.236
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.221
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 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.001 0.005 4.240
70 1.241 2.999 0.007 4.247
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 2.952 0.007 4.200
77 1.231 3.005 0.005 4.241
78 1.244 2.971 0.008 4.223
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.971 0.005 4.205
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 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.241 2.957 0.006 4.203
93 1.231 3.007 0.005 4.242
94 1.247 2.872 0.004 4.123
95 1.231 2.973 0.005 4.209
96 1.246 2.981 0.011 4.238
97 1.243 2.954 0.011 4.208
98 1.246 2.956 0.011 4.213
99 1.246 2.954 0.011 4.210
100 1.238 2.942 0.009 4.189
101 1.227 2.918 0.007 4.152
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 0.150 0.006 0.000 0.157
115 0.150 0.006 0.000 0.156
116 0.156 0.007 0.001 0.163
117 0.084 0.003 0.000 0.087
--------------------------------------------------
tot 108.02 238.92 15.94 362.88
total amount of memory used by VASP MPI-rank0 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. 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): 1048.188
User time (sec): 860.369
System time (sec): 187.818
Elapsed time (sec): 1048.740
Maximum memory used (kb): 942940.
Average memory used (kb): N/A
Minor page faults: 293548
Major page faults: 0
Voluntary context switches: 21924