iterations/neb0_image05_iter7_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 21:32:34
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.348 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.324 0.594 0.616- 39 1.63 99 1.64 51 1.65 94 1.67
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.840 0.539- 51 1.61 57 1.62 55 1.63 59 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.657 0.651- 92 1.63 97 1.63 82 1.65 62 1.68
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.544 0.215 0.650- 95 1.60 78 1.61 96 1.64 76 1.67
31 0.585 0.503 0.704- 92 1.61 95 1.64 100 1.69 94 2.10
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.303 0.187 0.552- 3 1.64 7 1.65
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.357 0.438 0.595- 10 1.63 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.67
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.152 0.072 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 17 1.65 29 1.68
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.377 0.688 0.562- 14 1.61 10 1.65
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.592- 3 1.62 14 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.184 0.865 0.520- 12 1.63 14 1.63
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.925 0.540 0.678- 29 1.67 24 1.68
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.784 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 0.098 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.150 0.662- 30 1.61 3 1.65
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.833 0.718 0.586- 28 1.65 24 1.65
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.594- 17 1.66 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.68
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.671 0.576 0.654- 31 1.61 24 1.63
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.406 0.606 0.679- 10 1.67 31 2.10
95 0.568 0.337 0.695- 30 1.60 31 1.64
96 0.542 0.270 0.584- 110 0.98 30 1.64
97 0.829 0.779 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.165 0.646 0.626- 114 0.98 10 1.64
100 0.685 0.486 0.762- 115 1.00 31 1.69
101 0.429 0.644 0.778- 116 1.22
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 0.779 0.522 0.770- 100 1.00
116 0.513 0.595 0.811- 101 1.22
117 0.358 0.691 0.731-
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.125458640 0.129440610 0.386015120
0.371127790 0.123339160 0.307150860
0.303563980 0.088553260 0.608990860
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343042190 0.347630300 0.536685300
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.323781040 0.593513320 0.616175740
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343218610 0.839751710 0.538990880
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.813576400 0.121254160 0.616597560
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835904880 0.353043100 0.535976140
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.817459090 0.656985830 0.651291890
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838753650 0.855646730 0.544769300
0.965178380 0.387089910 0.650759900
0.543735130 0.215169890 0.650247250
0.585053560 0.502797870 0.704038510
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302548880 0.187117180 0.552411190
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.356872410 0.438116100 0.594871760
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195661090 0.406605090 0.513744150
0.264636230 0.071637870 0.356300840
0.151577460 0.071706020 0.637398390
0.011309780 0.146078830 0.336132900
0.896686140 0.230110990 0.658164640
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.376877080 0.688020330 0.562212410
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374853400 0.944117690 0.591599240
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184255760 0.865091830 0.519572350
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.925392940 0.539634210 0.678476190
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783506490 0.200359150 0.556008250
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.919949840 0.428316250 0.586020300
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703443590 0.435939990 0.514549070
0.756106810 0.098888730 0.359836870
0.667959030 0.097620350 0.651007860
0.505562790 0.187344010 0.337930610
0.394247970 0.150255440 0.662480150
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.832887520 0.718081240 0.585811800
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886245770 0.978006040 0.593552350
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690866740 0.907012070 0.519255170
0.773522520 0.623413830 0.359786520
0.671026460 0.576148060 0.654193920
0.517488120 0.682834440 0.334225970
0.405928200 0.606189800 0.678610650
0.567811360 0.337032720 0.694799510
0.542025360 0.269713270 0.583865480
0.829134080 0.779231150 0.698677160
0.120792390 0.366037960 0.673172740
0.165310060 0.646460620 0.625789000
0.685143640 0.486113020 0.762483740
0.428852770 0.644387580 0.778308670
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
0.614533040 0.228233060 0.560350170
0.081780430 0.014775710 0.619056250
0.768019110 0.857521130 0.694795290
0.148191710 0.269363450 0.674649230
0.118481060 0.613181960 0.659910510
0.779119830 0.521619700 0.770493580
0.512727270 0.595258620 0.811319990
0.358041290 0.690741870 0.730782080
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
0.30356398 0.08855326 0.60899086
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34304219 0.34763030 0.53668530
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32378104 0.59351332 0.61617574
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34321861 0.83975171 0.53899088
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81357640 0.12125416 0.61659756
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83590488 0.35304310 0.53597614
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81745909 0.65698583 0.65129189
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83875365 0.85564673 0.54476930
0.96517838 0.38708991 0.65075990
0.54373513 0.21516989 0.65024725
0.58505356 0.50279787 0.70403851
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30254888 0.18711718 0.55241119
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35687241 0.43811610 0.59487176
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19566109 0.40660509 0.51374415
0.26463623 0.07163787 0.35630084
0.15157746 0.07170602 0.63739839
0.01130978 0.14607883 0.33613290
0.89668614 0.23011099 0.65816464
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37687708 0.68802033 0.56221241
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37485340 0.94411769 0.59159924
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18425576 0.86509183 0.51957235
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92539294 0.53963421 0.67847619
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78350649 0.20035915 0.55600825
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.91994984 0.42831625 0.58602030
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70344359 0.43593999 0.51454907
0.75610681 0.09888873 0.35983687
0.66795903 0.09762035 0.65100786
0.50556279 0.18734401 0.33793061
0.39424797 0.15025544 0.66248015
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83288752 0.71808124 0.58581180
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88624577 0.97800604 0.59355235
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69086674 0.90701207 0.51925517
0.77352252 0.62341383 0.35978652
0.67102646 0.57614806 0.65419392
0.51748812 0.68283444 0.33422597
0.40592820 0.60618980 0.67861065
0.56781136 0.33703272 0.69479951
0.54202536 0.26971327 0.58386548
0.82913408 0.77923115 0.69867716
0.12079239 0.36603796 0.67317274
0.16531006 0.64646062 0.62578900
0.68514364 0.48611302 0.76248374
0.42885277 0.64438758 0.77830867
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
0.61453304 0.22823306 0.56035017
0.08178043 0.01477571 0.61905625
0.76801911 0.85752113 0.69479529
0.14819171 0.26936345 0.67464923
0.11848106 0.61318196 0.65991051
0.77911983 0.52161970 0.77049358
0.51272727 0.59525862 0.81131999
0.35804129 0.69074187 0.73078208
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95802456 0.86289130 14.26724299
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34271287 3.38742088 12.57329147
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.15502606 5.78338371 14.43556806
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34443197 8.18280938 12.62730586
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.92774879 1.18153934 14.44545032
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14532464 3.44016494 12.55667750
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.96558296 6.40188016 15.25825799
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17308397 8.33769554 12.76268083
9.40500699 3.77192795 15.24579469
5.29832910 2.09668426 15.23378449
5.70094911 4.89942334 16.49398892
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94813310 1.82332968 12.94171259
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.47747896 4.26914348 13.93646523
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90658427 3.96209011 12.03583355
2.57870011 0.69806233 8.34730206
1.47701928 0.69872640 14.93276551
0.11020612 1.42343886 7.87481402
8.73759669 2.24227512 15.41927057
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.67241087 6.70429026 13.17133243
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65269148 9.19978489 13.85979768
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79544709 8.42973162 12.17237475
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.01732493 5.25836843 15.89512307
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63473796 1.95236367 13.02598336
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96428562 4.17365060 13.72909606
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85457944 4.24793876 12.05469096
7.36774671 0.96360343 8.43014304
6.50880654 0.95124393 15.25160382
4.92636561 1.82553998 7.91693019
3.84167838 1.46413709 15.52037296
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.11592252 6.99721339 13.72421139
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63586238 9.53000382 13.90555452
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73202659 8.83821585 12.16494396
7.53745096 6.07474385 8.42896346
6.53869655 5.61417106 15.32624582
5.04256984 6.65375729 7.83013907
3.95549428 5.90690739 15.89827315
5.53293559 3.28415467 16.27754058
5.28166856 2.62817241 13.67861363
8.07934780 7.59307768 16.36838493
1.17703970 3.56679101 15.77087554
1.61083412 6.29931915 14.66078444
6.67625887 4.73684082 17.86322507
4.17887862 6.27911878 18.23396646
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
5.98820659 2.22397597 13.12770447
0.79689468 0.14397925 14.50305173
7.48382397 8.35596030 16.27744172
1.44402744 2.62476365 15.80546627
1.15451736 5.97504124 15.46017226
7.59199294 5.08282928 18.05087703
4.99617859 5.80039048 19.00734510
3.48886890 6.73080982 17.12052872
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4222962E+04 (-0.2384333E+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 = 45980.16479707
-Hartree energ DENC = -76113.62140419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.48883811
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02984591
eigenvalues EBANDS = -1915.16027634
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4222.96171697 eV
energy without entropy = 4222.93187106 energy(sigma->0) = 4222.95176833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4646416E+04 (-0.4549017E+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 = 45980.16479707
-Hartree energ DENC = -76113.62140419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.48883811
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01040856
eigenvalues EBANDS = -6561.55675647
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.45420052 eV
energy without entropy = -423.46460908 energy(sigma->0) = -423.45767004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.5143834E+03 (-0.5119869E+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 = 45980.16479707
-Hartree energ DENC = -76113.62140419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.48883811
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02501650
eigenvalues EBANDS = -7075.95477607
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -937.83761217 eV
energy without entropy = -937.86262867 energy(sigma->0) = -937.84595101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1230191E+02 (-0.1225932E+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 = 45980.16479707
-Hartree energ DENC = -76113.62140419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.48883811
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02494798
eigenvalues EBANDS = -7088.25661896
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -950.13952359 eV
energy without entropy = -950.16447157 energy(sigma->0) = -950.14783958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.3937263E+00 (-0.3931914E+00)
number of electron 560.0000286 magnetization
augmentation part 51.8296595 magnetization
Broyden mixing:
rms(total) = 0.81126E+01 rms(broyden)= 0.81070E+01
rms(prec ) = 0.84266E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.16479707
-Hartree energ DENC = -76113.62140419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.48883811
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02498062
eigenvalues EBANDS = -7088.65037793
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -950.53324991 eV
energy without entropy = -950.55823053 energy(sigma->0) = -950.54157678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1082026E+03 (-0.4736426E+02)
number of electron 560.0000240 magnetization
augmentation part 42.0865979 magnetization
Broyden mixing:
rms(total) = 0.37574E+01 rms(broyden)= 0.37550E+01
rms(prec ) = 0.37904E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1255
1.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.16479707
-Hartree energ DENC = -77421.74041594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.24595428
PAW double counting = 45787.05752670 -45390.34859813
entropy T*S EENTRO = 0.02184853
eigenvalues EBANDS = -5732.44897376
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.33069025 eV
energy without entropy = -842.35253879 energy(sigma->0) = -842.33797310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.5045266E+00 (-0.1456196E+01)
number of electron 560.0000241 magnetization
augmentation part 41.4902463 magnetization
Broyden mixing:
rms(total) = 0.14644E+01 rms(broyden)= 0.14642E+01
rms(prec ) = 0.14927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
1.2518 1.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.16479707
-Hartree energ DENC = -77622.56663268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1808.57972639
PAW double counting = 65080.10491482 -64682.91271543
entropy T*S EENTRO = 0.02561019
eigenvalues EBANDS = -5541.93903499
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.82616364 eV
energy without entropy = -841.85177384 energy(sigma->0) = -841.83470037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3377185E+00 (-0.1018912E+00)
number of electron 560.0000240 magnetization
augmentation part 41.6487738 magnetization
Broyden mixing:
rms(total) = 0.60421E+00 rms(broyden)= 0.60418E+00
rms(prec ) = 0.62173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5087
1.0708 1.0708 2.3843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.16479707
-Hartree energ DENC = -77724.12364717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1812.69901848
PAW double counting = 75142.02387854 -74744.95788924
entropy T*S EENTRO = 0.02282195
eigenvalues EBANDS = -5444.03459579
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.48844517 eV
energy without entropy = -841.51126711 energy(sigma->0) = -841.49605248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.3398060E-01 (-0.4307439E-01)
number of electron 560.0000240 magnetization
augmentation part 41.6172873 magnetization
Broyden mixing:
rms(total) = 0.10584E+00 rms(broyden)= 0.10573E+00
rms(prec ) = 0.11860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4000
2.5332 1.1276 1.1276 0.8115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.16479707
-Hartree energ DENC = -77838.45272923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1817.80979084
PAW double counting = 82378.21223537 -81981.58111534
entropy T*S EENTRO = 0.02503764
eigenvalues EBANDS = -5334.34965190
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.45446457 eV
energy without entropy = -841.47950220 energy(sigma->0) = -841.46281044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.6535559E-02 (-0.8370650E-02)
number of electron 560.0000240 magnetization
augmentation part 41.5690913 magnetization
Broyden mixing:
rms(total) = 0.67863E-01 rms(broyden)= 0.67824E-01
rms(prec ) = 0.76899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3751
2.5580 1.5774 1.0050 1.0050 0.7297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.16479707
-Hartree energ DENC = -77866.33603384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.76818913
PAW double counting = 82746.78281415 -82350.19507582
entropy T*S EENTRO = 0.02391369
eigenvalues EBANDS = -5307.37370438
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.44792901 eV
energy without entropy = -841.47184270 energy(sigma->0) = -841.45590024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1133672E-02 (-0.1179106E-02)
number of electron 560.0000240 magnetization
augmentation part 41.5700038 magnetization
Broyden mixing:
rms(total) = 0.33125E-01 rms(broyden)= 0.33119E-01
rms(prec ) = 0.43088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4277
2.5705 2.1314 1.0426 1.0426 0.9602 0.8193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.16479707
-Hartree energ DENC = -77883.75034258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.00179216
PAW double counting = 82363.32102342 -81966.64065512
entropy T*S EENTRO = 0.02405099
eigenvalues EBANDS = -5290.28463226
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.44679533 eV
energy without entropy = -841.47084633 energy(sigma->0) = -841.45481233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.1777372E-02 (-0.5920847E-03)
number of electron 560.0000240 magnetization
augmentation part 41.5712385 magnetization
Broyden mixing:
rms(total) = 0.13241E-01 rms(broyden)= 0.13224E-01
rms(prec ) = 0.23448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.8497 2.5296 1.1446 1.1446 0.8512 0.8941 0.8941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.16479707
-Hartree energ DENC = -77900.52589472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.14421644
PAW double counting = 82063.92917591 -81667.18153886
entropy T*S EENTRO = 0.02443408
eigenvalues EBANDS = -5273.71737888
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.44501796 eV
energy without entropy = -841.46945204 energy(sigma->0) = -841.45316265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1013798E-02 (-0.4595737E-03)
number of electron 560.0000240 magnetization
augmentation part 41.5746108 magnetization
Broyden mixing:
rms(total) = 0.12429E-01 rms(broyden)= 0.12421E-01
rms(prec ) = 0.17693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4523
2.8996 2.5624 1.1438 1.1438 1.1400 1.1400 0.7942 0.7942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.16479707
-Hartree energ DENC = -77915.54883605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.22812859
PAW double counting = 81915.17971454 -81518.38621376
entropy T*S EENTRO = 0.02452155
eigenvalues EBANDS = -5258.82531470
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.44603176 eV
energy without entropy = -841.47055331 energy(sigma->0) = -841.45420561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2790175E-02 (-0.2040369E-03)
number of electron 560.0000240 magnetization
augmentation part 41.5728022 magnetization
Broyden mixing:
rms(total) = 0.88996E-02 rms(broyden)= 0.88926E-02
rms(prec ) = 0.12709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4133
3.0360 2.5433 1.5308 1.0790 1.0790 1.0554 0.8036 0.8036 0.7889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.16479707
-Hartree energ DENC = -77923.55889284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.26482194
PAW double counting = 81960.19065841 -81563.40398446
entropy T*S EENTRO = 0.02468633
eigenvalues EBANDS = -5250.84807937
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.44882194 eV
energy without entropy = -841.47350826 energy(sigma->0) = -841.45705071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3055773E-02 (-0.5671100E-04)
number of electron 560.0000240 magnetization
augmentation part 41.5726375 magnetization
Broyden mixing:
rms(total) = 0.42772E-02 rms(broyden)= 0.42718E-02
rms(prec ) = 0.73043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6607
4.7060 2.7337 2.4776 1.0257 1.0257 1.0831 1.0831 0.8443 0.8138 0.8138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.16479707
-Hartree energ DENC = -77930.72666857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.29035573
PAW double counting = 82009.18678600 -81612.39944740
entropy T*S EENTRO = 0.02483291
eigenvalues EBANDS = -5243.70970445
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.45187771 eV
energy without entropy = -841.47671062 energy(sigma->0) = -841.46015534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.3907610E-02 (-0.8751635E-04)
number of electron 560.0000240 magnetization
augmentation part 41.5718603 magnetization
Broyden mixing:
rms(total) = 0.38383E-02 rms(broyden)= 0.38322E-02
rms(prec ) = 0.46195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6701
5.2545 2.6316 2.5073 1.0577 1.0577 1.1160 1.1160 1.0047 1.0047 0.8103
0.8103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.16479707
-Hartree energ DENC = -77939.22376092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.31294174
PAW double counting = 82057.92660321 -81661.14391404
entropy T*S EENTRO = 0.02499041
eigenvalues EBANDS = -5235.23461378
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.45578532 eV
energy without entropy = -841.48077573 energy(sigma->0) = -841.46411546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1213085E-02 (-0.3456805E-04)
number of electron 560.0000240 magnetization
augmentation part 41.5714659 magnetization
Broyden mixing:
rms(total) = 0.24719E-02 rms(broyden)= 0.24685E-02
rms(prec ) = 0.30568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6470
5.5867 2.6488 2.4583 1.7479 1.0728 1.0728 1.0280 1.0280 0.8157 0.8157
0.7446 0.7446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.16479707
-Hartree energ DENC = -77940.64586724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.31460675
PAW double counting = 82043.08688425 -81646.30397197
entropy T*S EENTRO = 0.02500440
eigenvalues EBANDS = -5233.81562266
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.45699840 eV
energy without entropy = -841.48200281 energy(sigma->0) = -841.46533321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.8109959E-03 (-0.3425457E-05)
number of electron 560.0000240 magnetization
augmentation part 41.5714452 magnetization
Broyden mixing:
rms(total) = 0.17091E-02 rms(broyden)= 0.17086E-02
rms(prec ) = 0.21012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7881
6.6888 3.0267 2.4614 2.4478 0.9708 0.9708 1.0653 1.0653 1.0291 1.0291
0.8663 0.8118 0.8118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.16479707
-Hartree energ DENC = -77941.35695432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.31090897
PAW double counting = 82035.67893868 -81638.89628824
entropy T*S EENTRO = 0.02502503
eigenvalues EBANDS = -5233.10140759
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.45780940 eV
energy without entropy = -841.48283443 energy(sigma->0) = -841.46615108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2769
total energy-change (2. order) :-0.6705470E-03 (-0.6074777E-05)
number of electron 560.0000240 magnetization
augmentation part 41.5717819 magnetization
Broyden mixing:
rms(total) = 0.67750E-03 rms(broyden)= 0.67555E-03
rms(prec ) = 0.85835E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7953
7.2164 3.3091 2.5660 2.4324 1.0009 1.0009 1.0995 1.0995 1.0694 1.0694
0.8388 0.8388 0.7964 0.7964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.16479707
-Hartree energ DENC = -77942.09292384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.30531460
PAW double counting = 82035.94273275 -81639.15994638
entropy T*S EENTRO = 0.02505045
eigenvalues EBANDS = -5232.36067560
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.45847995 eV
energy without entropy = -841.48353040 energy(sigma->0) = -841.46683010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2580
total energy-change (2. order) :-0.1367298E-03 (-0.2778179E-05)
number of electron 560.0000240 magnetization
augmentation part 41.5717756 magnetization
Broyden mixing:
rms(total) = 0.68488E-03 rms(broyden)= 0.68405E-03
rms(prec ) = 0.78057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7668
7.3967 3.4375 2.6409 2.4437 1.0075 1.0075 1.1271 1.1271 1.1372 1.1372
0.9190 0.8229 0.8229 0.7375 0.7375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.16479707
-Hartree energ DENC = -77942.18992743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.30540767
PAW double counting = 82036.62022156 -81639.83731657
entropy T*S EENTRO = 0.02505523
eigenvalues EBANDS = -5232.26402520
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.45861668 eV
energy without entropy = -841.48367190 energy(sigma->0) = -841.46696842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.5833625E-04 (-0.4377590E-06)
number of electron 560.0000240 magnetization
augmentation part 41.5718092 magnetization
Broyden mixing:
rms(total) = 0.41914E-03 rms(broyden)= 0.41907E-03
rms(prec ) = 0.49036E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7901
7.5182 3.6748 2.6536 2.3219 2.0125 0.9858 0.9858 1.1180 1.1180 1.0469
1.0469 0.8790 0.8254 0.8254 0.8144 0.8144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.16479707
-Hartree energ DENC = -77942.21293098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.30577523
PAW double counting = 82035.92955941 -81639.14614871
entropy T*S EENTRO = 0.02505453
eigenvalues EBANDS = -5232.24195255
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.45867501 eV
energy without entropy = -841.48372955 energy(sigma->0) = -841.46702652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.4349676E-04 (-0.3449155E-06)
number of electron 560.0000240 magnetization
augmentation part 41.5717908 magnetization
Broyden mixing:
rms(total) = 0.19828E-03 rms(broyden)= 0.19804E-03
rms(prec ) = 0.24847E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8217
7.7014 4.1486 2.6221 2.5748 2.1463 1.0466 1.0466 1.2721 1.0647 1.0647
1.0760 1.0760 0.9276 0.8045 0.8045 0.7959 0.7959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.16479707
-Hartree energ DENC = -77942.23939515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.30659066
PAW double counting = 82036.71774347 -81639.93420354
entropy T*S EENTRO = 0.02505568
eigenvalues EBANDS = -5232.21647770
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.45871851 eV
energy without entropy = -841.48377419 energy(sigma->0) = -841.46707040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1686667E-04 (-0.1228141E-06)
number of electron 560.0000240 magnetization
augmentation part 41.5717465 magnetization
Broyden mixing:
rms(total) = 0.10198E-03 rms(broyden)= 0.10187E-03
rms(prec ) = 0.13013E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8511
7.9587 4.6078 2.9276 2.5097 2.1112 1.5366 1.0173 1.0173 1.1328 1.1328
1.1749 1.1749 0.9210 0.8810 0.8146 0.8146 0.7932 0.7932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.16479707
-Hartree energ DENC = -77942.26710206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.30734253
PAW double counting = 82036.35037619 -81639.56684165
entropy T*S EENTRO = 0.02505742
eigenvalues EBANDS = -5232.18953586
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.45873538 eV
energy without entropy = -841.48379280 energy(sigma->0) = -841.46708785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4883681E-05 (-0.1339984E-06)
number of electron 560.0000240 magnetization
augmentation part 41.5717465 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45980.16479707
-Hartree energ DENC = -77942.28057871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.30759520
PAW double counting = 82036.34804330 -81639.56443756
entropy T*S EENTRO = 0.02505825
eigenvalues EBANDS = -5232.17638881
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.45874026 eV
energy without entropy = -841.48379851 energy(sigma->0) = -841.46709301
--------------------------------------------------------------------------------------------------------
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 -90.2632 2 -90.2789 3 -90.1828 4 -89.9745 5 -90.0273
6 -90.2218 7 -90.3246 8 -90.1563 9 -90.2252 10 -89.8495
11 -89.9486 12 -90.3635 13 -90.2096 14 -90.1760 15 -90.4112
16 -90.2594 17 -91.1092 18 -89.9886 19 -90.3390 20 -90.1929
21 -90.3962 22 -90.2041 23 -90.1571 24 -90.6844 25 -89.9684
26 -90.5129 27 -90.1879 28 -91.1873 29 -90.7319 30 -90.5056
31 -91.1824 32 -75.4714 33 -76.2489 34 -76.1414 35 -75.9745
36 -76.4854 37 -76.0735 38 -76.1358 39 -75.7985 40 -76.0720
41 -76.1927 42 -76.0802 43 -75.7021 44 -76.1619 45 -76.2637
46 -76.1649 47 -76.6397 48 -75.5000 49 -75.9559 50 -76.0953
51 -75.9891 52 -76.4583 53 -76.1718 54 -76.1496 55 -76.1593
56 -76.0605 57 -76.2362 58 -76.0607 59 -76.2731 60 -76.0957
61 -76.0538 62 -76.4586 63 -75.5003 64 -76.4483 65 -76.1242
66 -76.8599 67 -76.5360 68 -76.3785 69 -76.1077 70 -76.5348
71 -76.0825 72 -76.3129 73 -76.0662 74 -76.4918 75 -76.2382
76 -76.6870 77 -76.2587 78 -76.3040 79 -75.5276 80 -76.0639
81 -76.0836 82 -76.5506 83 -76.5234 84 -76.1916 85 -76.1488
86 -76.8931 87 -76.0600 88 -76.4870 89 -76.0491 90 -76.4228
91 -76.1517 92 -76.4758 93 -76.1627 94 -75.7086 95 -76.6446
96 -76.4120 97 -76.3019 98 -76.2894 99 -75.8664 100 -75.9320
101 -74.0942 102 -38.9594 103 -40.7006 104 -38.9974 105 -40.6614
106 -38.9714 107 -40.7445 108 -39.0031 109 -40.7311 110 -40.3849
111 -40.2781 112 -40.5389 113 -40.1552 114 -39.9612 115 -40.0003
116 -37.7735 117 -37.8970
E-fermi : -0.6010 XC(G=0): -6.1633 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8306 2.00000
3 -21.7953 2.00000
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5 -21.6191 2.00000
6 -21.5396 2.00000
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259 -3.0467 2.00000
260 -3.0375 2.00000
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262 -3.0005 2.00000
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264 -2.9605 2.00000
265 -2.8795 2.00000
266 -2.8439 2.00000
267 -2.8307 2.00000
268 -2.8151 2.00000
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270 -2.7443 2.00000
271 -2.6994 2.00000
272 -2.6562 2.00000
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275 -2.5397 2.00000
276 -2.5203 2.00000
277 -2.4474 2.00000
278 -2.4363 2.00000
279 -0.8787 2.06438
280 -0.7457 1.93534
281 2.1068 -0.00000
282 2.8468 -0.00000
283 2.9957 -0.00000
284 3.1402 -0.00000
285 3.7101 -0.00000
286 4.3803 -0.00000
287 4.4116 -0.00000
288 4.4366 -0.00000
289 4.5105 -0.00000
290 4.5888 -0.00000
291 4.6872 -0.00000
292 4.8087 0.00000
293 4.9656 0.00000
294 5.1329 0.00000
295 5.2113 0.00000
296 5.2384 0.00000
297 5.3118 0.00000
298 5.3295 0.00000
299 5.3942 0.00000
300 5.4531 0.00000
301 5.4602 0.00000
302 5.5146 0.00000
303 5.6909 0.00000
304 5.7386 0.00000
305 5.7726 0.00000
306 5.8410 0.00000
307 5.8985 0.00000
308 5.9506 0.00000
309 5.9908 0.00000
310 6.0776 0.00000
311 6.1735 0.00000
312 6.1992 0.00000
313 6.2341 0.00000
314 6.2685 0.00000
315 6.2873 0.00000
316 6.2995 0.00000
317 6.3394 0.00000
318 6.3676 0.00000
319 6.4018 0.00000
320 6.4229 0.00000
321 6.4544 0.00000
322 6.5197 0.00000
323 6.5312 0.00000
324 6.5791 0.00000
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327 6.6725 0.00000
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330 6.7818 0.00000
331 6.7955 0.00000
332 6.8188 0.00000
333 6.8504 0.00000
334 6.8725 0.00000
335 6.9088 0.00000
336 6.9269 0.00000
337 6.9428 0.00000
338 6.9741 0.00000
339 7.0491 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.8680 2.00000
3 -21.7579 2.00000
4 -21.6647 2.00000
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6 -21.5497 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.205 26.799 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.799 37.402 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.987
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-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.905
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.012 0.075 -0.082 -0.006 -0.033
-7.078 3.881 -0.118 -0.007 -0.042 0.047 0.004 0.019
0.200 -0.118 5.979 0.059 -0.119 -1.968 -0.016 0.046
0.012 -0.007 0.059 6.441 0.021 -0.016 -2.147 -0.009
0.075 -0.042 -0.119 0.021 5.976 0.046 -0.009 -1.965
-0.082 0.047 -1.968 -0.016 0.046 0.667 0.005 -0.018
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-0.033 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57538.87211 57628.91943-69187.81527 1.61372 323.81748 -127.63434
Hartree 67566.15150 67314.58774-56938.42107 26.60703 376.77794 -80.68317
E(xc) -2608.20317 -2606.69566 -2608.08293 0.58761 -0.19198 -0.15379
Local ************************118218.70778 -10.35737 -720.78124 177.69037
n-local -798.11402 -789.36360 -775.88722 -9.67816 -4.91815 0.22961
augment 335.36673 330.57051 329.37264 0.46612 1.76505 1.72394
Kinetic 10527.22669 10454.32217 10432.29077 6.49099 26.79707 23.56823
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -28.0491541 -29.0440207 -46.2381081 15.7299301 3.2661744 -5.2591408
in kB -20.2021686 -20.9187130 -33.3026107 11.3293506 2.3524348 -3.7878522
external PRESSURE = -24.8078308 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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0.899E+02 -.107E+03 -.779E+03 -.101E+03 0.111E+03 0.778E+03 0.135E+02 -.540E+01 0.264E+01 -.372E-03 0.158E-03 0.439E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 0.379E-05 0.872E-05 -.167E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.975E-04 -.116E-03 0.985E-04
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 0.179E-04 0.459E-04 0.340E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 -.870E-04 0.260E-04 0.754E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 0.130E-04 0.913E-05 0.138E-04
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.234E-04 -.116E-03 0.119E-03
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.701E-05 0.158E-04 0.683E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.277E-04 0.300E-04 0.109E-03
-.308E+02 0.387E+02 -.269E+02 0.364E+02 -.419E+02 0.223E+02 -.554E+01 0.312E+01 0.457E+01 0.610E-04 -.522E-04 0.362E-04
0.456E+02 0.541E+02 -.955E+02 -.514E+02 -.588E+02 0.922E+02 0.578E+01 0.463E+01 0.339E+01 0.177E-04 0.232E-04 0.108E-03
0.480E+02 -.752E+02 -.146E+03 -.530E+02 0.819E+02 0.145E+03 0.500E+01 -.660E+01 0.520E+00 0.114E-03 -.149E-03 0.950E-04
-.257E+02 0.748E+02 -.162E+03 0.281E+02 -.826E+02 0.162E+03 -.239E+01 0.777E+01 -.407E+00 -.565E-05 -.382E-04 0.156E-03
0.270E+02 -.308E+01 -.199E+03 -.310E+02 0.513E+00 0.206E+03 0.400E+01 0.259E+01 -.666E+01 -.518E-04 0.546E-05 0.195E-03
-.833E+02 -.258E+02 -.160E+03 0.890E+02 0.283E+02 0.161E+03 -.697E+01 -.244E+01 -.165E+01 -.335E-05 -.180E-04 0.155E-04
-.240E+02 0.987E+01 -.147E+03 0.227E+02 -.881E+01 0.145E+03 -.219E+01 0.136E+01 -.211E+01 -.605E-04 0.191E-06 -.274E-04
0.420E+02 -.508E+02 -.131E+03 -.399E+02 0.489E+02 0.132E+03 0.103E+01 -.896E+00 0.513E+00 -.255E-04 0.327E-04 0.132E-03
-----------------------------------------------------------------------------------------------
-.868E+02 -.736E+02 0.681E+02 0.206E-12 0.412E-12 -.139E-11 0.868E+02 0.737E+02 -.681E+02 0.132E-03 -.210E-02 0.244E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.000113 0.071045 0.118257
3.61639 1.20186 7.19583 -0.069696 -0.054679 -0.038892
2.95802 0.86289 14.26724 -0.083625 0.006176 0.050578
0.95336 3.86737 3.50655 -0.008261 -0.026858 0.008958
0.88511 3.71588 10.83686 -0.120266 0.451689 -0.589320
3.39957 3.60760 5.35624 -0.011317 0.012270 -0.050481
3.34271 3.38742 12.57329 -0.017744 -0.104005 -0.142324
1.23036 6.14443 8.94875 -0.095893 -0.207651 0.243760
3.67381 6.07690 7.18436 -0.028431 0.000540 0.074521
3.15503 5.78338 14.43557 0.313967 0.040589 0.367761
1.08088 8.72505 3.43409 0.003519 -0.009910 -0.010163
0.83505 8.52989 10.86021 0.312627 -0.122545 -0.051148
3.47900 8.48857 5.35309 -0.012216 -0.033888 -0.044433
3.34443 8.18281 12.62731 -0.048655 0.114156 -0.057966
6.06295 1.68164 9.06016 0.026762 -0.049695 -0.176170
8.44711 0.95776 7.22042 0.076327 -0.023365 -0.074597
7.92775 1.18154 14.44545 0.010597 0.093578 0.107381
5.78885 3.58967 3.47989 0.042573 -0.027934 0.020251
5.82152 4.13223 10.79981 -0.281177 0.831520 -0.186753
8.22723 3.38064 5.37634 0.024498 0.047254 -0.053283
8.14532 3.44016 12.55668 -0.032747 -0.023793 0.010456
6.13485 6.60862 9.02305 -0.061156 -0.066088 0.138973
8.50944 5.88563 7.14719 0.061236 0.028744 0.050310
7.96558 6.40188 15.25826 0.177286 -0.108301 0.057797
5.86005 8.46696 3.45793 0.043409 0.000847 0.032253
5.72428 9.00627 10.85230 0.309970 -0.663526 0.604160
8.32562 8.27961 5.30484 0.004123 0.011625 -0.076717
8.17308 8.33770 12.76268 0.027693 0.044237 -0.020570
9.40501 3.77193 15.24579 -0.098454 -0.002445 -0.021468
5.29833 2.09668 15.23378 -0.027400 -0.388008 -0.279479
5.70095 4.89942 16.49399 -1.360859 1.080586 1.851942
0.67119 0.16173 2.42132 -0.010036 -0.013975 0.006148
0.76780 0.29346 10.27278 -0.127869 0.021108 -0.095007
2.91128 2.35946 6.28834 0.003544 0.016372 0.018630
2.94813 1.82333 12.94171 0.012444 0.011867 -0.044465
1.47831 2.63152 2.52086 0.008291 0.035608 -0.002744
1.49556 2.70844 9.72226 -0.027547 -0.160079 -0.095235
4.04844 4.78404 6.27610 0.023375 -0.081344 -0.023737
3.47748 4.26914 13.93647 0.024874 0.250723 0.244296
4.50654 3.02370 4.31286 0.035682 -0.021032 -0.005558
4.34341 3.66693 11.26079 -0.480563 -0.686737 1.273600
2.14386 4.25717 4.55451 -0.045944 0.022201 0.003138
1.90658 3.96209 12.03583 0.023567 0.015558 0.014889
2.57870 0.69806 8.34730 0.033019 -0.003030 -0.034209
1.47702 0.69873 14.93277 0.013464 0.020711 0.000985
0.11021 1.42344 7.87481 -0.042898 0.024760 -0.043731
8.73760 2.24228 15.41927 -0.039112 0.030696 -0.014922
0.46855 5.08377 2.57039 -0.005334 -0.009627 0.012142
0.66453 5.14960 10.10374 -0.261627 0.155286 -0.444605
2.97805 7.24526 6.28421 -0.015717 0.056900 -0.023014
3.67241 6.70429 13.17133 -0.011821 -0.240183 0.193509
1.58928 7.44464 2.49881 0.004075 -0.005334 0.005915
1.37728 7.59736 9.65529 -0.034886 0.113215 0.021105
4.08337 9.68223 6.28579 0.021298 -0.036090 0.005820
3.65269 9.19978 13.85980 0.025707 -0.033696 -0.025614
4.61780 7.90053 4.34818 0.020511 0.002908 0.012412
4.25961 8.49336 11.33067 0.304521 0.141108 -0.276556
2.24916 9.12422 4.50229 -0.028680 0.025816 0.012703
1.79545 8.42973 12.17237 0.039337 -0.002185 0.030541
2.67365 5.63953 8.39714 0.062529 0.021736 -0.081016
0.25361 6.27231 7.66067 -0.017910 0.061362 -0.086920
9.01732 5.25837 15.89512 -0.027863 -0.036812 0.106554
5.41072 9.63904 2.44869 0.008103 -0.013436 -0.000746
5.58200 0.79556 10.34351 0.090189 -0.042218 0.228445
7.93904 1.91280 6.00913 -0.028601 0.032776 0.022779
7.63474 1.95236 13.02598 0.021921 0.014101 -0.038326
6.31234 2.32119 2.53686 -0.015859 0.020734 -0.002285
6.39338 3.17739 9.61049 0.081476 -0.059534 0.173782
8.53974 4.34863 6.64330 -0.012759 -0.095413 -0.050463
8.96429 4.17365 13.72910 0.006390 0.025123 -0.062684
9.47558 3.22251 4.35528 0.059578 -0.028415 -0.015570
9.19630 3.19497 11.41241 1.130408 -0.325694 -1.799846
6.95325 3.96298 4.55802 -0.051548 0.015096 -0.001060
6.85458 4.24794 12.05469 -0.003284 0.016733 -0.014106
7.36775 0.96360 8.43014 -0.082654 0.024368 0.063496
6.50881 0.95124 15.25160 0.063876 -0.089850 -0.033048
4.92637 1.82554 7.91693 0.063652 0.013988 0.069001
3.84168 1.46414 15.52037 -0.314441 -0.239147 -0.064257
5.37401 4.77851 2.47698 -0.006134 0.001460 -0.024446
5.70209 5.65574 10.26315 -0.177873 0.057566 -0.339832
8.02405 6.79255 5.89061 -0.033155 0.045770 -0.011543
8.11592 6.99721 13.72421 0.055295 0.079608 -0.163110
6.35244 7.18407 2.51896 0.010680 0.012796 -0.000194
6.29235 8.10836 9.62738 -0.002301 0.110498 -0.069611
8.64195 9.21814 6.59683 0.008771 -0.034990 0.003212
8.63586 9.53000 13.90555 0.008654 -0.043337 -0.024099
9.57290 8.14634 4.28435 0.067879 -0.025945 -0.000831
9.10077 8.08767 11.38626 -0.786109 0.307776 1.732409
7.05564 8.87635 4.48975 -0.066352 0.043524 -0.018589
6.73203 8.83822 12.16494 -0.004623 -0.001787 -0.010235
7.53745 6.07474 8.42896 -0.015553 -0.010576 -0.020327
6.53870 5.61417 15.32625 -0.117766 0.325988 -0.824466
5.04257 6.65376 7.83014 -0.003052 0.020359 -0.060561
3.95549 5.90691 15.89827 0.439381 -0.081596 0.236104
5.53294 3.28415 16.27754 -0.433998 0.872509 0.043263
5.28167 2.62817 13.67861 0.029482 0.023234 -0.217846
8.07935 7.59308 16.36838 0.001785 0.083336 0.060785
1.17704 3.56679 15.77088 0.134088 -0.032240 0.012618
1.61083 6.29932 14.66078 0.221193 -0.061188 0.051455
6.67626 4.73684 17.86323 0.097014 0.595443 0.266999
4.17888 6.27912 18.23397 2.546107 -1.744873 1.608216
0.97890 1.10553 2.51757 0.002693 -0.016417 -0.010306
1.91994 2.91559 1.70414 0.007163 -0.015750 0.000320
0.90863 5.97807 2.57133 0.009366 0.008180 -0.006596
2.02044 7.69333 1.66475 0.000218 -0.013758 0.011818
5.74587 0.83143 2.53578 0.003445 -0.014473 -0.025302
6.68857 2.58671 1.68167 0.001196 -0.012018 0.006192
5.74850 5.70069 2.54215 0.013480 0.016843 -0.006582
6.74205 7.43679 1.66582 0.005317 -0.017703 0.010140
5.98821 2.22398 13.12770 0.015863 -0.002334 -0.030624
0.79689 0.14398 14.50305 -0.005314 -0.006924 -0.004161
7.48382 8.35596 16.27744 0.001461 0.006649 0.037358
1.44403 2.62476 15.80547 0.022345 -0.000891 0.008184
1.15452 5.97504 15.46017 0.000946 0.023500 0.015895
7.59199 5.08283 18.05088 -1.281414 0.005866 -0.657193
4.99618 5.80039 19.00735 -3.518366 2.409238 -3.538123
3.48887 6.73081 17.12053 3.176730 -2.802534 0.955845
-----------------------------------------------------------------------------------
total drift: 0.067816 0.037795 0.027279
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -841.4587402607 eV
energy without entropy= -841.4837985094 energy(sigma->0) = -841.46709301
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.502 2.118
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.531 2.152
6 0.619 0.975 0.509 2.103
7 0.607 0.930 0.475 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.628 0.961 0.474 2.064
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.518 2.121
13 0.619 0.975 0.508 2.102
14 0.626 0.994 0.523 2.142
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.947 0.472 2.037
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.600 0.896 0.436 1.932
29 0.624 0.957 0.475 2.056
30 0.632 0.994 0.512 2.138
31 0.603 0.839 0.382 1.824
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 4.221
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.237 2.998 0.006 4.241
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.008 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.958 0.006 4.200
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 2.988 0.006 4.231
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 2.988 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 2.952 0.006 4.199
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.999 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.241
76 1.241 2.955 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.974 0.008 4.225
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 2.973 0.005 4.207
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.239 2.995 0.006 4.240
93 1.231 3.007 0.005 4.242
94 1.256 2.843 0.005 4.103
95 1.235 2.995 0.005 4.235
96 1.246 2.985 0.011 4.241
97 1.243 2.957 0.011 4.211
98 1.246 2.958 0.011 4.216
99 1.245 2.954 0.011 4.210
100 1.237 2.935 0.008 4.180
101 1.243 2.762 0.002 4.007
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.143 0.005 0.000 0.148
116 0.099 0.002 0.000 0.100
117 0.075 0.002 0.000 0.077
--------------------------------------------------
tot 108.00 238.91 16.02 362.92
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1065.046
User time (sec): 870.300
System time (sec): 194.746
Elapsed time (sec): 1064.956
Maximum memory used (kb): 943208.
Average memory used (kb): N/A
Minor page faults: 306987
Major page faults: 0
Voluntary context switches: 21365