./iterations/neb0_image05_iter38_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 08:15:06
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 0.089 0.609- 55 1.62 35 1.63 45 1.63 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 0.347 0.537- 39 1.63 43 1.64 35 1.64 41 1.68
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 0.331 0.591 0.617- 39 1.61 99 1.63 51 1.64 94 1.66
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.839 0.539- 51 1.62 55 1.62 57 1.62 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 0.812 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.67
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 0.815 0.657 0.652- 92 1.61 97 1.64 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 0.855 0.545- 82 1.64 90 1.64 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.541 0.222 0.650- 95 1.60 78 1.63 96 1.65 76 1.67
31 0.568 0.516 0.706- 95 1.66 100 1.67 92 1.68 94 1.72 101 2.16
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.188 0.553- 3 1.63 7 1.64
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 0.358 0.437 0.595- 10 1.61 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 1.68
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 0.231 0.658- 17 1.65 29 1.67
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 0.381 0.689 0.565- 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 0.591- 14 1.62 3 1.62
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 0.185 0.864 0.519- 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 0.921 0.538 0.679- 29 1.66 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 0.201 0.556- 21 1.64 17 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.436 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.666 0.105 0.652- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.662- 30 1.63 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.834 0.718 0.586- 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 0.885 0.979 0.594- 17 1.67 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 1.69
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.667 0.585 0.655- 24 1.61 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.425 0.591 0.676- 10 1.66 31 1.72
95 0.549 0.350 0.693- 30 1.60 31 1.66
96 0.541 0.270 0.583- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.176 0.647 0.630- 114 0.97 10 1.63
100 0.666 0.505 0.765- 115 0.97 31 1.67
101 0.445 0.602 0.774- 116 0.96 117 1.13 31 2.16
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.614 0.227 0.560- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.149 0.269 0.674- 98 0.98
114 0.119 0.614 0.661- 99 0.97
115 0.762 0.530 0.763- 100 0.97
116 0.501 0.625 0.806- 101 0.96
117 0.409 0.650 0.733- 101 1.13
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
0.303428580 0.088870470 0.608843960
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343302370 0.346940070 0.536810300
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.331184690 0.590900790 0.617393390
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343717100 0.838899940 0.539317180
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.811607580 0.122750360 0.617191790
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835976880 0.353247020 0.536102280
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.815046960 0.656662110 0.651604750
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838945580 0.855361160 0.545191700
0.964415240 0.387503000 0.650889350
0.540577770 0.221869810 0.650498900
0.567504920 0.515617450 0.706119580
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302307310 0.187799350 0.552648260
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.358103230 0.436557540 0.595333340
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.196195860 0.406686460 0.513731350
0.264636230 0.071637870 0.356300840
0.151135210 0.071704360 0.636946320
0.011309780 0.146078830 0.336132900
0.895870460 0.231206870 0.658425190
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.380674720 0.689076360 0.564554680
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374531590 0.944153080 0.591354140
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184841980 0.863588000 0.519484150
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.921435770 0.538001630 0.678917840
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.784026230 0.200675700 0.556074620
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920465420 0.429205510 0.585915340
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703798790 0.436331090 0.514443720
0.756106810 0.098888730 0.359836870
0.665860770 0.104624460 0.651938030
0.505562790 0.187344010 0.337930610
0.393612280 0.148399460 0.662369930
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834124130 0.718162730 0.585839970
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.885140350 0.979007810 0.593885560
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.691155620 0.907064170 0.519247470
0.773522520 0.623413830 0.359786520
0.666560960 0.584913660 0.655103420
0.517488120 0.682834440 0.334225970
0.425400450 0.591241440 0.676382270
0.549270030 0.349715820 0.692942200
0.541190930 0.269767080 0.583024110
0.829349590 0.779188090 0.699005280
0.121194600 0.366176560 0.673027920
0.176114540 0.646570520 0.629657620
0.665844390 0.505120360 0.764586380
0.445373780 0.601781770 0.773947810
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
0.614185020 0.227203410 0.560351780
0.080697710 0.014561930 0.618989900
0.768887510 0.857587650 0.694916290
0.148545990 0.269304800 0.674461570
0.118926880 0.613734740 0.660738520
0.761992700 0.529809570 0.763067360
0.500880870 0.625023640 0.806374980
0.408514160 0.650011540 0.733044940
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
0.30342858 0.08887047 0.60884396
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34330237 0.34694007 0.53681030
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33118469 0.59090079 0.61739339
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34371710 0.83889994 0.53931718
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81160758 0.12275036 0.61719179
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83597688 0.35324702 0.53610228
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81504696 0.65666211 0.65160475
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83894558 0.85536116 0.54519170
0.96441524 0.38750300 0.65088935
0.54057777 0.22186981 0.65049890
0.56750492 0.51561745 0.70611958
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30230731 0.18779935 0.55264826
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35810323 0.43655754 0.59533334
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19619586 0.40668646 0.51373135
0.26463623 0.07163787 0.35630084
0.15113521 0.07170436 0.63694632
0.01130978 0.14607883 0.33613290
0.89587046 0.23120687 0.65842519
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38067472 0.68907636 0.56455468
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37453159 0.94415308 0.59135414
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18484198 0.86358800 0.51948415
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92143577 0.53800163 0.67891784
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78402623 0.20067570 0.55607462
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92046542 0.42920551 0.58591534
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70379879 0.43633109 0.51444372
0.75610681 0.09888873 0.35983687
0.66586077 0.10462446 0.65193803
0.50556279 0.18734401 0.33793061
0.39361228 0.14839946 0.66236993
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83412413 0.71816273 0.58583997
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88514035 0.97900781 0.59388556
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69115562 0.90706417 0.51924747
0.77352252 0.62341383 0.35978652
0.66656096 0.58491366 0.65510342
0.51748812 0.68283444 0.33422597
0.42540045 0.59124144 0.67638227
0.54927003 0.34971582 0.69294220
0.54119093 0.26976708 0.58302411
0.82934959 0.77918809 0.69900528
0.12119460 0.36617656 0.67302792
0.17611454 0.64657052 0.62965762
0.66584439 0.50512036 0.76458638
0.44537378 0.60178177 0.77394781
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
0.61418502 0.22720341 0.56035178
0.08069771 0.01456193 0.61898990
0.76888751 0.85758765 0.69491629
0.14854599 0.26930480 0.67446157
0.11892688 0.61373474 0.66073852
0.76199270 0.52980957 0.76306736
0.50088087 0.62502364 0.80637498
0.40851416 0.65001154 0.73304494
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95670518 0.86598230 14.26380146
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34524815 3.38069506 12.57621993
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.22716960 5.75792639 14.46409478
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34928941 8.17450946 12.63495031
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.90856397 1.19611879 14.45937175
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14602623 3.44215200 12.55963266
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.94207839 6.39872573 15.26558757
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17495419 8.33491286 12.77257669
9.39757071 3.77595323 15.24882741
5.26756278 2.16197043 15.23968007
5.52994954 5.02434143 16.54274356
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94577917 1.82997696 12.94726659
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.48947247 4.25395637 13.94727898
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.91179524 3.96288301 12.03553367
2.57870011 0.69806233 8.34730206
1.47270985 0.69871023 14.92217456
0.11020612 1.42343886 7.87481402
8.72964844 2.25295373 15.42537466
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.70941629 6.71458056 13.22620639
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.64955566 9.20012974 13.85405556
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80115940 8.41507782 12.17030843
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.97876500 5.24246004 15.90546990
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63980247 1.95544824 13.02753825
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96930960 4.18231584 13.72663709
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85804063 4.25174977 12.05222285
7.36774671 0.96360343 8.43014304
6.48836042 1.01949422 15.27339555
4.92636561 1.82553998 7.91693019
3.83548401 1.44605183 15.51779076
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.12797244 6.99800745 13.72487135
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.62509082 9.53976538 13.91336086
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73484153 8.83872353 12.16476357
7.53745096 6.07474385 8.42896346
6.49518329 5.69958588 15.34755329
5.04256984 6.65375729 7.83013907
4.14523811 5.76124579 15.84606738
5.35226294 3.40774286 16.23402812
5.27353760 2.62869675 13.65890228
8.08144780 7.59265809 16.37607202
1.18095896 3.56814158 15.76748274
1.71611643 6.30039005 14.75141723
6.48820081 4.92205443 17.91248504
4.33986463 5.86395414 18.13180163
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
5.98481537 2.21394273 13.12774219
0.78634431 0.14189611 14.50149730
7.49228594 8.35660849 16.28027647
1.44747966 2.62419215 15.80106983
1.15886158 5.98042770 15.47957061
7.42510071 5.16263399 17.87689793
4.88074348 6.09043036 18.89149499
3.98069270 6.33392045 17.17354228
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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 1361 (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) : 0.4240931E+04 (-0.2386254E+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 = 46154.15872416
-Hartree energ DENC = -76260.50637343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.35099323
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00452862
eigenvalues EBANDS = -1926.13681893
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4240.93097005 eV
energy without entropy = 4240.92644143 energy(sigma->0) = 4240.92946051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4665771E+04 (-0.4570125E+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 = 46154.15872416
-Hartree energ DENC = -76260.50637343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.35099323
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01401323
eigenvalues EBANDS = -6591.91694910
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.83967551 eV
energy without entropy = -424.85368874 energy(sigma->0) = -424.84434658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5167857E+03 (-0.5144952E+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 = 46154.15872416
-Hartree energ DENC = -76260.50637343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.35099323
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160250
eigenvalues EBANDS = -7108.70022010
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.62535723 eV
energy without entropy = -941.63695974 energy(sigma->0) = -941.62922474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1241177E+02 (-0.1236467E+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 = 46154.15872416
-Hartree energ DENC = -76260.50637343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.35099323
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159929
eigenvalues EBANDS = -7121.11199012
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.03713047 eV
energy without entropy = -954.04872976 energy(sigma->0) = -954.04099690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4085172E+00 (-0.4079643E+00)
number of electron 560.0000135 magnetization
augmentation part 51.9169924 magnetization
Broyden mixing:
rms(total) = 0.81214E+01 rms(broyden)= 0.81158E+01
rms(prec ) = 0.84334E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.15872416
-Hartree energ DENC = -76260.50637343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.35099323
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159915
eigenvalues EBANDS = -7121.52050716
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.44564765 eV
energy without entropy = -954.45724680 energy(sigma->0) = -954.44951403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1081646E+03 (-0.4702985E+02)
number of electron 560.0000117 magnetization
augmentation part 42.2783493 magnetization
Broyden mixing:
rms(total) = 0.37532E+01 rms(broyden)= 0.37509E+01
rms(prec ) = 0.37862E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
1.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.15872416
-Hartree energ DENC = -77574.73510288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.16336485
PAW double counting = 45878.76491691 -45482.16893648
entropy T*S EENTRO = 0.01159685
eigenvalues EBANDS = -5759.19282245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28108805 eV
energy without entropy = -846.29268490 energy(sigma->0) = -846.28495367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4674070E+00 (-0.1455006E+01)
number of electron 560.0000117 magnetization
augmentation part 41.5877219 magnetization
Broyden mixing:
rms(total) = 0.14565E+01 rms(broyden)= 0.14563E+01
rms(prec ) = 0.14849E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
1.2775 1.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.15872416
-Hartree energ DENC = -77791.90294955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.28103309
PAW double counting = 65480.90642182 -65084.02171698
entropy T*S EENTRO = 0.01159783
eigenvalues EBANDS = -5552.96396237
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.81368102 eV
energy without entropy = -845.82527884 energy(sigma->0) = -845.81754696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3529303E+00 (-0.9750394E-01)
number of electron 560.0000117 magnetization
augmentation part 41.8031574 magnetization
Broyden mixing:
rms(total) = 0.59417E+00 rms(broyden)= 0.59415E+00
rms(prec ) = 0.61212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
1.0861 1.0861 2.5028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.15872416
-Hartree energ DENC = -77897.31184366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.19368514
PAW double counting = 75436.11299873 -75039.28173825
entropy T*S EENTRO = 0.01161635
eigenvalues EBANDS = -5451.06136417
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46075071 eV
energy without entropy = -845.47236706 energy(sigma->0) = -845.46462282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7016868E-01 (-0.4277767E-01)
number of electron 560.0000117 magnetization
augmentation part 41.7256917 magnetization
Broyden mixing:
rms(total) = 0.86177E-01 rms(broyden)= 0.86131E-01
rms(prec ) = 0.98921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4940
2.5190 1.0347 1.0347 1.3876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.15872416
-Hartree energ DENC = -78032.82929957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11364486
PAW double counting = 83289.54287212 -82893.28730360
entropy T*S EENTRO = 0.01163478
eigenvalues EBANDS = -5320.81802577
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.39058203 eV
energy without entropy = -845.40221681 energy(sigma->0) = -845.39446029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3860816E-02 (-0.6753011E-02)
number of electron 560.0000117 magnetization
augmentation part 41.6866298 magnetization
Broyden mixing:
rms(total) = 0.57697E-01 rms(broyden)= 0.57668E-01
rms(prec ) = 0.68405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3919
2.5583 1.6571 1.0224 1.0224 0.6994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.15872416
-Hartree energ DENC = -78059.92399719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64666464
PAW double counting = 82849.40337495 -82453.10580328
entropy T*S EENTRO = 0.01164962
eigenvalues EBANDS = -5294.29450512
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.38672121 eV
energy without entropy = -845.39837084 energy(sigma->0) = -845.39060442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.5969743E-02 (-0.7061993E-03)
number of electron 560.0000117 magnetization
augmentation part 41.6987695 magnetization
Broyden mixing:
rms(total) = 0.31752E-01 rms(broyden)= 0.31748E-01
rms(prec ) = 0.43413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4758
2.5014 2.2672 1.0324 1.0324 1.0108 1.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.15872416
-Hartree energ DENC = -78075.09282116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78587199
PAW double counting = 82636.14735000 -82239.76365709
entropy T*S EENTRO = 0.01169401
eigenvalues EBANDS = -5279.34508437
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.38075147 eV
energy without entropy = -845.39244548 energy(sigma->0) = -845.38464948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.5642034E-02 (-0.6832460E-03)
number of electron 560.0000117 magnetization
augmentation part 41.6988910 magnetization
Broyden mixing:
rms(total) = 0.12334E-01 rms(broyden)= 0.12322E-01
rms(prec ) = 0.23740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5098
2.9587 2.5104 1.1576 1.1576 0.9340 0.9253 0.9253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.15872416
-Hartree energ DENC = -78097.28790864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94302287
PAW double counting = 82314.66577108 -81918.21255736
entropy T*S EENTRO = 0.01184265
eigenvalues EBANDS = -5257.37117520
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.37510944 eV
energy without entropy = -845.38695209 energy(sigma->0) = -845.37905699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.2633583E-03 (-0.5106092E-03)
number of electron 560.0000117 magnetization
augmentation part 41.7042571 magnetization
Broyden mixing:
rms(total) = 0.14434E-01 rms(broyden)= 0.14427E-01
rms(prec ) = 0.19576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5190
3.1607 2.5419 1.1671 1.1671 1.1635 1.1635 0.8942 0.8942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.15872416
-Hartree energ DENC = -78115.30770698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03440461
PAW double counting = 82224.74967336 -81828.24645786
entropy T*S EENTRO = 0.01209811
eigenvalues EBANDS = -5239.49275247
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.37484608 eV
energy without entropy = -845.38694419 energy(sigma->0) = -845.37887878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3451293E-02 (-0.3689546E-03)
number of electron 560.0000117 magnetization
augmentation part 41.7019086 magnetization
Broyden mixing:
rms(total) = 0.98761E-02 rms(broyden)= 0.98647E-02
rms(prec ) = 0.13193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6143
3.5275 2.4349 2.2270 1.1754 1.1754 1.0497 0.9346 1.0021 1.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.15872416
-Hartree energ DENC = -78126.66620071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07441836
PAW double counting = 82278.11919855 -81881.61992571
entropy T*S EENTRO = 0.01227817
eigenvalues EBANDS = -5228.17396118
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.37829737 eV
energy without entropy = -845.39057554 energy(sigma->0) = -845.38239010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4901659E-02 (-0.1408280E-03)
number of electron 560.0000117 magnetization
augmentation part 41.7007806 magnetization
Broyden mixing:
rms(total) = 0.41214E-02 rms(broyden)= 0.41135E-02
rms(prec ) = 0.59878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7507
5.0731 2.7870 2.4555 1.0920 1.0920 1.1096 1.1096 0.9172 0.9356 0.9356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.15872416
-Hartree energ DENC = -78137.80206077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10751354
PAW double counting = 82374.03320043 -81977.53923025
entropy T*S EENTRO = 0.01255224
eigenvalues EBANDS = -5217.07106937
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.38319903 eV
energy without entropy = -845.39575127 energy(sigma->0) = -845.38738311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2403348E-02 (-0.5265276E-04)
number of electron 560.0000117 magnetization
augmentation part 41.6989822 magnetization
Broyden mixing:
rms(total) = 0.37578E-02 rms(broyden)= 0.37557E-02
rms(prec ) = 0.44500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7383
5.5897 2.7687 2.4747 1.0230 1.0230 1.0735 1.0735 1.1178 1.1178 0.9300
0.9300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.15872416
-Hartree energ DENC = -78143.17972029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11678134
PAW double counting = 82384.89043923 -81988.40145877
entropy T*S EENTRO = 0.01275075
eigenvalues EBANDS = -5211.70028979
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.38560238 eV
energy without entropy = -845.39835313 energy(sigma->0) = -845.38985263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1076332E-02 (-0.2251675E-04)
number of electron 560.0000117 magnetization
augmentation part 41.6994920 magnetization
Broyden mixing:
rms(total) = 0.25427E-02 rms(broyden)= 0.25410E-02
rms(prec ) = 0.30597E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7030
5.7343 2.7419 2.4534 1.2581 1.2581 0.9896 0.9896 1.1640 1.0399 1.0399
0.8835 0.8835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.15872416
-Hartree energ DENC = -78144.27485776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11291025
PAW double counting = 82374.82338260 -81978.33376002
entropy T*S EENTRO = 0.01281255
eigenvalues EBANDS = -5210.60306148
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.38667871 eV
energy without entropy = -845.39949127 energy(sigma->0) = -845.39094956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2535
total energy-change (2. order) :-0.8615286E-03 (-0.2955439E-05)
number of electron 560.0000117 magnetization
augmentation part 41.6996408 magnetization
Broyden mixing:
rms(total) = 0.10897E-02 rms(broyden)= 0.10892E-02
rms(prec ) = 0.15884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8887
7.2390 3.1798 2.5274 2.4102 0.9746 0.9746 1.1751 1.1751 1.0266 1.0266
0.9816 0.9816 0.8805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.15872416
-Hartree energ DENC = -78144.83163287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10909315
PAW double counting = 82364.24802366 -81967.75891216
entropy T*S EENTRO = 0.01284793
eigenvalues EBANDS = -5210.04285510
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.38754024 eV
energy without entropy = -845.40038817 energy(sigma->0) = -845.39182288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.7480329E-03 (-0.4074119E-05)
number of electron 560.0000117 magnetization
augmentation part 41.6998447 magnetization
Broyden mixing:
rms(total) = 0.75932E-03 rms(broyden)= 0.75855E-03
rms(prec ) = 0.93250E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8846
7.4022 3.3071 2.5591 2.4104 0.9896 0.9896 1.2339 1.2339 1.2528 1.0932
1.0932 1.0074 0.9063 0.9063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.15872416
-Hartree energ DENC = -78145.63648015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10539583
PAW double counting = 82360.92224915 -81964.43427220
entropy T*S EENTRO = 0.01292537
eigenvalues EBANDS = -5209.23400142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.38828827 eV
energy without entropy = -845.40121364 energy(sigma->0) = -845.39259673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.1512206E-03 (-0.2990171E-05)
number of electron 560.0000117 magnetization
augmentation part 41.6996669 magnetization
Broyden mixing:
rms(total) = 0.55370E-03 rms(broyden)= 0.55236E-03
rms(prec ) = 0.64930E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8253
7.5777 3.4365 2.6858 2.4564 0.9847 0.9847 1.1387 1.1387 1.1332 1.1332
1.0385 1.0385 0.9068 0.8633 0.8633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.15872416
-Hartree energ DENC = -78145.72838607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10758534
PAW double counting = 82361.35663574 -81964.86856484
entropy T*S EENTRO = 0.01297663
eigenvalues EBANDS = -5209.14458145
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.38843950 eV
energy without entropy = -845.40141612 energy(sigma->0) = -845.39276504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.3752435E-04 (-0.3386633E-06)
number of electron 560.0000117 magnetization
augmentation part 41.6997931 magnetization
Broyden mixing:
rms(total) = 0.49425E-03 rms(broyden)= 0.49418E-03
rms(prec ) = 0.56389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7927
7.5663 3.4346 2.6896 2.4183 1.2954 1.2019 1.2019 1.0459 1.0459 0.8841
0.9233 0.9233 1.0051 1.0051 1.0213 1.0213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.15872416
-Hartree energ DENC = -78145.74098327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10667765
PAW double counting = 82360.24302355 -81963.75432018
entropy T*S EENTRO = 0.01297655
eigenvalues EBANDS = -5209.13174646
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.38847702 eV
energy without entropy = -845.40145357 energy(sigma->0) = -845.39280254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2957960E-04 (-0.2007726E-06)
number of electron 560.0000117 magnetization
augmentation part 41.6998122 magnetization
Broyden mixing:
rms(total) = 0.26027E-03 rms(broyden)= 0.26013E-03
rms(prec ) = 0.32616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9186
8.1088 4.5502 2.9313 2.4879 2.1850 1.0364 1.0364 0.9982 0.9982 1.2293
1.2293 1.1403 0.9915 0.9915 0.9634 0.8696 0.8696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.15872416
-Hartree energ DENC = -78145.75073839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10721280
PAW double counting = 82361.49383548 -81965.00472984
entropy T*S EENTRO = 0.01298080
eigenvalues EBANDS = -5209.12296261
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.38850660 eV
energy without entropy = -845.40148740 energy(sigma->0) = -845.39283353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.2874628E-04 (-0.2186824E-06)
number of electron 560.0000117 magnetization
augmentation part 41.6997899 magnetization
Broyden mixing:
rms(total) = 0.15897E-03 rms(broyden)= 0.15878E-03
rms(prec ) = 0.19004E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8822
8.1977 4.5183 2.9096 2.4943 2.2255 1.0355 1.0355 0.9927 0.9927 1.3184
1.1269 1.1269 1.1320 1.1320 1.0045 0.8950 0.8950 0.8472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.15872416
-Hartree energ DENC = -78145.79741326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10792422
PAW double counting = 82361.71648352 -81965.22689522
entropy T*S EENTRO = 0.01300273
eigenvalues EBANDS = -5209.07753248
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.38853535 eV
energy without entropy = -845.40153807 energy(sigma->0) = -845.39286959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1574954E-05 (-0.1149478E-06)
number of electron 560.0000117 magnetization
augmentation part 41.6997899 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.15872416
-Hartree energ DENC = -78145.81427310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10791952
PAW double counting = 82361.88133660 -81965.39182446
entropy T*S EENTRO = 0.01301299
eigenvalues EBANDS = -5209.06060362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.38853692 eV
energy without entropy = -845.40154991 energy(sigma->0) = -845.39287458
--------------------------------------------------------------------------------------------------------
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 -90.1766 2 -90.2197 3 -89.9764 4 -89.9790 5 -89.9069
6 -90.1945 7 -90.1791 8 -90.0649 9 -90.1657 10 -90.0136
11 -89.9584 12 -90.2546 13 -90.1843 14 -90.1133 15 -90.3153
16 -90.1989 17 -90.9796 18 -89.9934 19 -90.2033 20 -90.1643
21 -90.2379 22 -90.1084 23 -90.0963 24 -90.3275 25 -89.9783
26 -90.3882 27 -90.1623 28 -91.0204 29 -90.5911 30 -90.2751
31 -90.5003 32 -75.4950 33 -76.1538 34 -76.0977 35 -75.8493
36 -76.5073 37 -75.9682 38 -76.0922 39 -75.6924 40 -76.0616
41 -76.0392 42 -76.0680 43 -75.5493 44 -76.0865 45 -76.0786
46 -76.0929 47 -76.5062 48 -75.5192 49 -75.8469 50 -76.0522
51 -75.9845 52 -76.4900 53 -76.0634 54 -76.1071 55 -75.9891
56 -76.0531 57 -76.1202 58 -76.0518 59 -76.1717 60 -76.0183
61 -75.9806 62 -76.3543 63 -75.5265 64 -76.3356 65 -76.0819
66 -76.6927 67 -76.5563 68 -76.2636 69 -76.0597 70 -76.3746
71 -76.0709 72 -76.1588 73 -76.0531 74 -76.3238 75 -76.1563
76 -76.5205 77 -76.1826 78 -76.0465 79 -75.5489 80 -75.9492
81 -76.0430 82 -76.3520 83 -76.5528 84 -76.0803 85 -76.1024
86 -76.7162 87 -76.0524 88 -76.3270 89 -76.0398 90 -76.2449
91 -76.0697 92 -75.6890 93 -76.0879 94 -76.2162 95 -76.0254
96 -76.2050 97 -76.0913 98 -76.1556 99 -75.9030 100 -75.4655
101 -76.0948 102 -38.9828 103 -40.7307 104 -39.0205 105 -40.7065
106 -38.9964 107 -40.7707 108 -39.0274 109 -40.7704 110 -40.2243
111 -40.0786 112 -40.4333 113 -40.0032 114 -40.0253 115 -39.8308
116 -40.3736 117 -38.8759
E-fermi : -1.8388 XC(G=0): -6.1299 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7480 2.00000
3 -21.6164 2.00000
4 -21.5582 2.00000
5 -21.5023 2.00000
6 -21.4138 2.00000
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250 -3.1790 2.00000
251 -3.1511 2.00000
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255 -3.0524 2.00000
256 -3.0323 2.00000
257 -3.0276 2.00000
258 -3.0186 2.00000
259 -3.0098 2.00000
260 -2.9892 2.00000
261 -2.9605 2.00000
262 -2.9464 2.00000
263 -2.9266 2.00000
264 -2.8913 2.00000
265 -2.8536 2.00000
266 -2.8074 2.00000
267 -2.7861 2.00000
268 -2.7500 2.00000
269 -2.7405 2.00000
270 -2.6893 2.00000
271 -2.6876 2.00000
272 -2.6277 2.00000
273 -2.6096 2.00000
274 -2.5797 2.00000
275 -2.5385 2.00001
276 -2.5126 2.00002
277 -2.4700 2.00008
278 -2.4517 2.00013
279 -2.3002 2.00525
280 -2.0062 1.99784
281 2.6984 -0.00000
282 3.0853 -0.00000
283 3.6555 0.00000
284 4.0214 0.00000
285 4.3560 0.00000
286 4.3827 0.00000
287 4.4920 0.00000
288 4.6402 0.00000
289 4.7279 0.00000
290 4.8650 0.00000
291 4.9951 0.00000
292 5.0750 0.00000
293 5.0968 0.00000
294 5.2307 0.00000
295 5.2749 0.00000
296 5.3292 0.00000
297 5.3789 0.00000
298 5.4069 0.00000
299 5.5359 0.00000
300 5.5513 0.00000
301 5.6076 0.00000
302 5.7086 0.00000
303 5.7803 0.00000
304 5.8754 0.00000
305 5.9159 0.00000
306 5.9238 0.00000
307 5.9888 0.00000
308 6.0378 0.00000
309 6.0963 0.00000
310 6.1704 0.00000
311 6.2131 0.00000
312 6.2447 0.00000
313 6.2874 0.00000
314 6.3628 0.00000
315 6.3918 0.00000
316 6.4129 0.00000
317 6.4515 0.00000
318 6.4879 0.00000
319 6.5070 0.00000
320 6.5327 0.00000
321 6.6055 0.00000
322 6.6199 0.00000
323 6.6317 0.00000
324 6.6697 0.00000
325 6.6791 0.00000
326 6.7192 0.00000
327 6.7607 0.00000
328 6.7741 0.00000
329 6.8400 0.00000
330 6.8471 0.00000
331 6.8663 0.00000
332 6.9150 0.00000
333 6.9321 0.00000
334 6.9494 0.00000
335 6.9992 0.00000
336 7.0197 0.00000
337 7.0619 0.00000
338 7.0734 0.00000
339 7.1131 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7105 2.00000
3 -21.6580 2.00000
4 -21.5881 2.00000
5 -21.5065 2.00000
6 -21.4504 2.00000
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333 6.9697 0.00000
334 6.9912 0.00000
335 7.0069 0.00000
336 7.0394 0.00000
337 7.0560 0.00000
338 7.1102 0.00000
339 7.1603 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.194 26.785 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.785 37.382 -0.003 -0.001 -0.002 -0.005 -0.003 -0.003
-0.002 -0.003 4.281 -0.000 0.000 7.984 -0.000 0.000
-0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.983 -0.000
-0.001 -0.002 0.000 -0.000 4.281 0.000 -0.000 7.984
-0.004 -0.005 7.984 -0.000 0.000 14.899 -0.001 0.000
-0.002 -0.003 -0.000 7.983 -0.000 -0.001 14.899 -0.001
-0.002 -0.003 0.000 -0.000 7.984 0.000 -0.001 14.899
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.199 0.008 0.076 -0.081 -0.005 -0.033
-7.077 3.881 -0.117 -0.004 -0.042 0.047 0.003 0.019
0.199 -0.117 5.979 0.059 -0.119 -1.968 -0.016 0.046
0.008 -0.004 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.076 -0.042 -0.119 0.021 5.976 0.046 -0.009 -1.965
-0.081 0.047 -1.968 -0.015 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 57649.20318 57494.84672-68990.07970 -25.44005 364.66913 -98.13274
Hartree 67686.25911 67270.13235-56810.49938 25.96804 395.20758 -57.94650
E(xc) -2611.01070 -2609.62680 -2610.62229 0.74281 -0.12603 -0.35746
Local ************************117901.07323 20.10162 -774.86438 126.49809
n-local -802.74433 -794.87528 -782.68442 -10.65054 -4.31488 0.91673
augment 336.35252 331.86430 329.83759 -0.05842 1.38621 1.82893
Kinetic 10544.35284 10473.22814 10434.55568 -1.88153 20.92561 26.84633
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.4998907 -22.7399227 -44.8221074 8.7819360 2.8832319 -0.3466199
in kB -11.1636666 -16.3782391 -32.2827480 6.3251160 2.0766237 -0.2496501
external PRESSURE = -19.9415513 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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0.958E+02 -.156E+03 -.717E+03 -.105E+03 0.180E+03 0.693E+03 0.932E+01 -.242E+02 0.245E+02 -.902E-04 -.494E-04 0.176E-02
-.954E+02 0.422E+02 -.923E+03 0.742E+02 -.549E+02 0.950E+03 0.217E+02 0.128E+02 -.270E+02 0.406E-04 -.102E-03 0.815E-03
0.156E+03 -.912E+02 -.840E+03 -.176E+03 0.693E+02 0.835E+03 0.186E+02 0.211E+02 0.275E+01 0.119E-06 -.672E-03 0.418E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.649E-05 -.230E-04 -.105E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.581E-04 -.818E-04 -.178E-04
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.155E-04 0.286E-04 0.421E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.770E-04 0.316E-04 0.277E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.113E-04 -.174E-04 0.219E-04
-.410E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.183E-04 -.719E-04 -.210E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.156E-04 0.278E-05 0.712E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.165E-04 0.264E-04 0.317E-04
-.328E+02 0.408E+02 -.276E+02 0.386E+02 -.441E+02 0.231E+02 -.567E+01 0.325E+01 0.448E+01 0.894E-04 -.303E-04 0.132E-03
0.460E+02 0.546E+02 -.962E+02 -.517E+02 -.591E+02 0.930E+02 0.579E+01 0.460E+01 0.328E+01 -.121E-03 -.559E-04 0.127E-03
0.466E+02 -.778E+02 -.145E+03 -.516E+02 0.846E+02 0.144E+03 0.498E+01 -.668E+01 0.580E+00 -.601E-04 -.515E-04 0.147E-03
-.236E+02 0.752E+02 -.161E+03 0.260E+02 -.828E+02 0.162E+03 -.237E+01 0.772E+01 -.391E+00 -.584E-04 0.336E-04 0.327E-03
0.363E+02 -.383E+01 -.195E+03 -.411E+02 0.113E+01 0.201E+03 0.495E+01 0.259E+01 -.619E+01 -.863E-04 -.541E-04 0.366E-03
-.935E+02 -.185E+02 -.149E+03 0.102E+03 0.205E+02 0.148E+03 -.812E+01 -.205E+01 0.289E-01 -.158E-03 -.102E-03 0.831E-04
-.311E+02 -.369E+02 -.182E+03 0.364E+02 0.395E+02 0.189E+03 -.489E+01 -.166E+01 -.701E+01 -.145E-04 -.162E-03 -.247E-03
0.458E+02 -.662E+02 -.119E+03 -.469E+02 0.676E+02 0.118E+03 0.162E+01 -.172E+01 0.306E+01 0.540E-04 -.995E-04 0.263E-03
-----------------------------------------------------------------------------------------------
-.119E+03 -.824E+02 0.735E+02 0.284E-12 -.369E-12 0.696E-12 0.119E+03 0.825E+02 -.735E+02 0.146E-02 -.158E-02 0.553E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.002035 0.089226 0.166886
3.61639 1.20186 7.19583 -0.062803 -0.049986 0.020198
2.95671 0.86598 14.26380 -0.120769 -0.228877 0.083647
0.95336 3.86737 3.50655 -0.010761 -0.030027 0.066911
0.88511 3.71588 10.83686 -0.067609 0.455688 -0.447456
3.39957 3.60760 5.35624 -0.008884 0.010925 0.008762
3.34525 3.38070 12.57622 0.099033 0.111296 -0.175642
1.23036 6.14443 8.94875 -0.106121 -0.198671 0.300718
3.67381 6.07690 7.18436 -0.021837 0.001891 0.134105
3.22717 5.75793 14.46409 0.130485 -0.097729 0.058227
1.08088 8.72505 3.43409 -0.001383 -0.005630 0.054393
0.83505 8.52989 10.86021 0.300205 -0.185337 0.016564
3.47900 8.48857 5.35309 -0.010891 -0.035303 0.018872
3.34929 8.17451 12.63495 0.026658 0.096495 -0.115040
6.06295 1.68164 9.06016 0.028552 -0.034196 -0.112951
8.44711 0.95776 7.22042 0.074315 -0.017148 -0.013086
7.90856 1.19612 14.45937 0.123384 0.036540 -0.056448
5.78885 3.58967 3.47989 0.043726 -0.031775 0.078613
5.82152 4.13223 10.79981 -0.259600 0.810331 -0.100592
8.22723 3.38064 5.37634 0.024944 0.042060 0.007259
8.14603 3.44215 12.55963 0.007788 0.040433 -0.040678
6.13485 6.60862 9.02305 -0.059428 -0.057910 0.203013
8.50944 5.88563 7.14719 0.065123 0.034862 0.113131
7.94208 6.39873 15.26559 -0.044683 0.025537 -0.018325
5.86005 8.46696 3.45793 0.044866 0.001765 0.098326
5.72428 9.00627 10.85230 0.395634 -0.678445 0.702146
8.32562 8.27961 5.30484 0.004354 0.004641 -0.012600
8.17495 8.33491 12.77258 -0.035251 0.229973 -0.191638
9.39757 3.77595 15.24883 0.054098 -0.114953 -0.063813
5.26756 2.16197 15.23968 -0.226233 -0.127372 -0.080724
5.52995 5.02434 16.54274 0.373212 -0.247864 0.235116
0.67119 0.16173 2.42132 -0.009593 -0.011035 -0.017067
0.76780 0.29346 10.27278 -0.104354 0.015586 -0.085438
2.91128 2.35946 6.28834 0.001633 0.029851 -0.010659
2.94578 1.82998 12.94727 -0.080718 -0.175005 -0.145934
1.47831 2.63152 2.52086 0.011272 0.027463 -0.023172
1.49556 2.70844 9.72226 -0.023704 -0.180230 -0.124857
4.04844 4.78404 6.27610 0.020844 -0.096553 -0.053538
3.48947 4.25396 13.94728 -0.145629 -0.002198 -0.143821
4.50654 3.02370 4.31286 0.048769 -0.020454 -0.035109
4.34341 3.66693 11.26079 -0.480291 -0.667034 1.249009
2.14386 4.25717 4.55451 -0.060823 0.023771 -0.026909
1.91180 3.96288 12.03553 -0.028352 0.028089 -0.031545
2.57870 0.69806 8.34730 0.043700 -0.004845 -0.060688
1.47271 0.69871 14.92217 -0.076868 -0.023765 -0.004956
0.11021 1.42344 7.87481 -0.054417 0.020000 -0.068967
8.72965 2.25295 15.42537 0.021644 0.017683 0.036660
0.46855 5.08377 2.57039 -0.004253 0.000107 -0.010178
0.66453 5.14960 10.10374 -0.253541 0.170378 -0.468853
2.97805 7.24526 6.28421 -0.017189 0.072055 -0.054203
3.70942 6.71458 13.22621 0.070731 -0.121600 0.007216
1.58928 7.44464 2.49881 0.009624 -0.014663 -0.019626
1.37728 7.59736 9.65529 -0.031072 0.098412 -0.026211
4.08337 9.68223 6.28579 0.019368 -0.052431 -0.024887
3.64956 9.20013 13.85406 0.020320 0.101157 0.057592
4.61780 7.90053 4.34818 0.035091 0.003548 -0.020500
4.25961 8.49336 11.33067 0.203938 0.011106 -0.149903
2.24916 9.12422 4.50229 -0.044188 0.025998 -0.020189
1.80116 8.41508 12.17031 0.051451 -0.080441 0.039029
2.67365 5.63953 8.39714 0.076323 0.021776 -0.108695
0.25361 6.27231 7.66067 -0.031291 0.058868 -0.117619
8.97877 5.24246 15.90547 0.198255 0.019464 0.160937
5.41072 9.63904 2.44869 0.005028 -0.010290 -0.027058
5.58200 0.79556 10.34351 0.081410 -0.037753 0.202748
7.93904 1.91280 6.00913 -0.030047 0.046086 -0.007160
7.63980 1.95545 13.02754 -0.040541 -0.009507 0.031949
6.31234 2.32119 2.53686 -0.015615 0.012489 -0.021181
6.39338 3.17739 9.61049 0.082033 -0.079971 0.137728
8.53974 4.34863 6.64330 -0.015068 -0.110355 -0.080820
8.96931 4.18232 13.72664 0.047036 -0.018598 -0.004060
9.47558 3.22251 4.35528 0.075091 -0.024704 -0.045455
9.19630 3.19497 11.41241 1.138908 -0.314519 -1.784567
6.95325 3.96298 4.55802 -0.067344 0.016830 -0.032021
6.85804 4.25175 12.05222 -0.019890 0.009080 -0.040056
7.36775 0.96360 8.43014 -0.067345 0.018955 0.030916
6.48836 1.01949 15.27340 0.118071 -0.108862 0.061408
4.92637 1.82554 7.91693 0.044767 0.008692 0.035988
3.83548 1.44605 15.51779 -0.075398 -0.031125 -0.009523
5.37401 4.77851 2.47698 -0.008831 0.011843 -0.048222
5.70209 5.65574 10.26315 -0.188989 0.083921 -0.375048
8.02405 6.79255 5.89061 -0.035381 0.060667 -0.043264
8.12797 6.99801 13.72487 0.108268 -0.046284 0.036605
6.35244 7.18407 2.51896 0.010788 0.005491 -0.024816
6.29235 8.10836 9.62738 -0.005036 0.095324 -0.105224
8.64195 9.21814 6.59683 0.007579 -0.050029 -0.028573
8.62509 9.53977 13.91336 -0.141775 0.037419 0.112746
9.57290 8.14634 4.28435 0.085272 -0.022533 -0.033354
9.10077 8.08767 11.38626 -0.767396 0.346858 1.802937
7.05564 8.87635 4.48975 -0.083268 0.044429 -0.051327
6.73484 8.83872 12.16476 -0.012158 -0.021388 -0.021090
7.53745 6.07474 8.42896 -0.001325 -0.015663 -0.053314
6.49518 5.69959 15.34755 -0.249656 -0.297850 0.093246
5.04257 6.65376 7.83014 -0.021431 0.016953 -0.093479
4.14524 5.76125 15.84607 -0.775896 0.708454 0.330370
5.35226 3.40774 16.23403 0.191645 0.265312 0.251535
5.27354 2.62870 13.65890 -0.056454 0.089313 -0.135914
8.08145 7.59266 16.37607 0.232205 0.137316 0.142747
1.18096 3.56814 15.76748 -0.082046 0.007853 -0.022334
1.71612 6.30039 14.75142 0.201365 0.133522 0.037044
6.48820 4.92205 17.91249 0.497224 0.133135 0.061075
4.33986 5.86395 18.13180 -1.643339 -0.743119 -2.785647
0.97890 1.10553 2.51757 0.002266 -0.015904 -0.004570
1.91994 2.91559 1.70414 0.006298 -0.015616 0.008667
0.90863 5.97807 2.57133 0.006433 0.002166 0.000887
2.02044 7.69333 1.66475 -0.002075 -0.011956 0.026025
5.74587 0.83143 2.53578 0.004614 -0.012056 -0.019334
6.68857 2.58671 1.68167 0.002599 -0.010929 0.012172
5.74850 5.70069 2.54215 0.013539 0.011668 0.000696
6.74205 7.43679 1.66582 0.008868 -0.017977 0.021416
5.98482 2.21394 13.12774 0.062964 -0.069150 -0.081902
0.78634 0.14190 14.50150 0.058969 0.054995 0.014397
7.49229 8.35661 16.28028 -0.022499 0.091387 -0.007143
1.44748 2.62419 15.80107 -0.021316 0.058426 -0.017806
1.15886 5.98043 15.47957 0.085329 -0.119861 0.184664
7.42510 5.16263 17.87690 0.199480 -0.027346 -0.269617
4.88074 6.09043 18.89149 0.409430 0.893669 -0.030086
3.98069 6.33392 17.17354 0.513801 -0.304404 2.031183
-----------------------------------------------------------------------------------
total drift: 0.079593 0.067703 0.031790
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.3885369205 eV
energy without entropy= -845.4015499111 energy(sigma->0) = -845.39287458
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.990 0.507 2.129
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.478 2.016
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.970 0.496 2.088
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.624 0.989 0.519 2.132
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.472 2.039
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.559 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.622 0.953 0.478 2.053
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.600 0.894 0.434 1.928
29 0.623 0.957 0.475 2.056
30 0.627 0.982 0.503 2.113
31 0.593 0.880 0.434 1.907
32 1.238 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 1.235 2.987 0.006 4.228
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.237 3.005 0.006 4.248
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.237 3.006 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.238 2.971 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.962 0.006 4.203
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 1.235 2.992 0.006 4.233
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 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.231
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.240 2.954 0.006 4.200
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.997 0.007 4.245
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 2.997 0.006 4.241
75 1.232 3.004 0.005 4.241
76 1.240 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.243 2.974 0.008 4.225
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.972 0.005 4.206
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.945 0.005 4.183
87 1.229 3.009 0.004 4.242
88 1.238 2.957 0.006 4.201
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.007 0.005 4.244
92 1.240 2.981 0.006 4.227
93 1.231 3.007 0.005 4.242
94 1.234 2.978 0.005 4.217
95 1.229 3.001 0.005 4.235
96 1.245 2.987 0.011 4.242
97 1.243 2.959 0.011 4.213
98 1.245 2.955 0.011 4.211
99 1.241 2.967 0.010 4.218
100 1.247 2.953 0.010 4.210
101 1.238 2.939 0.010 4.186
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 0.155
111 0.147 0.006 0.000 0.154
112 0.154 0.006 0.000 0.160
113 0.147 0.006 0.000 0.153
114 0.151 0.006 0.000 0.157
115 0.154 0.006 0.000 0.161
116 0.154 0.006 0.000 0.160
117 0.108 0.004 0.000 0.113
--------------------------------------------------
tot 108.04 239.30 16.09 363.43
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 1075.556
User time (sec): 885.384
System time (sec): 190.171
Elapsed time (sec): 1075.742
Maximum memory used (kb): 941280.
Average memory used (kb): N/A
Minor page faults: 286902
Major page faults: 0
Voluntary context switches: 22811