./iterations/neb0_image05_iter64_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 18:54:04
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 0.301 0.087 0.609- 55 1.62 45 1.63 78 1.64 35 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 1.59 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 0.346 0.536- 39 1.63 43 1.64 35 1.66 41 1.67
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.592 0.617- 39 1.62 94 1.63 51 1.64 99 1.65
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 1.64
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.838 0.539- 57 1.61 51 1.62 59 1.63 55 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 0.811 0.124 0.618- 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 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.816 0.658 0.652- 92 1.62 97 1.64 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 1.67
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.838 0.856 0.545- 90 1.63 82 1.65 88 1.69 86 1.73
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.538 0.224 0.651- 95 1.61 78 1.62 96 1.65 76 1.68
31 0.567 0.517 0.707- 95 1.66 92 1.67 100 1.68 94 1.74 101 2.05
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 0.300 0.185 0.551- 3 1.64 7 1.66
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.354 0.436 0.595- 10 1.62 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 0.406 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.071 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.659- 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 0.382 0.687 0.563- 14 1.62 10 1.64
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 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 1.61 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.862 0.520- 14 1.63 12 1.64
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 0.922 0.539 0.680- 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 0.783 0.202 0.557- 17 1.64 21 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 0.921 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 1.58 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.437 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.665 0.107 0.653- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.391 0.150 0.662- 30 1.62 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.719 0.587- 24 1.65 28 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 0.881 0.980 0.595- 17 1.66 28 1.73
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 1.63 26 1.67
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.668 0.583 0.656- 24 1.62 31 1.67
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.428 0.597 0.674- 10 1.63 31 1.74
95 0.552 0.350 0.695- 30 1.61 31 1.66
96 0.540 0.270 0.583- 110 0.99 30 1.65
97 0.833 0.782 0.699- 112 0.97 24 1.64
98 0.121 0.367 0.673- 113 0.98 29 1.63
99 0.178 0.651 0.631- 114 0.98 10 1.65
100 0.675 0.516 0.763- 115 0.98 31 1.68
101 0.439 0.583 0.771- 116 0.98 117 1.00 31 2.05
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 0.226 0.560- 96 0.99
111 0.079 0.015 0.619- 45 0.98
112 0.772 0.859 0.695- 97 0.97
113 0.148 0.271 0.674- 98 0.98
114 0.126 0.611 0.662- 99 0.98
115 0.773 0.529 0.757- 100 0.98
116 0.500 0.630 0.798- 101 0.98
117 0.389 0.652 0.746- 101 1.00
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
0.301316460 0.087294270 0.608584960
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342693100 0.346086310 0.536219730
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.332453570 0.591757860 0.616867000
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.344084740 0.838348590 0.538843950
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.810726280 0.124447440 0.617601420
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835818830 0.354188240 0.535962380
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.815620330 0.657975330 0.652290040
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838209130 0.855838020 0.545289310
0.964286670 0.388389840 0.650991800
0.538322180 0.223525190 0.650703810
0.567376520 0.516824180 0.706598650
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.300436760 0.184684570 0.551265580
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.354344020 0.436246260 0.594662850
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195650730 0.406292050 0.513682100
0.264636230 0.071637870 0.356300840
0.149677260 0.071239900 0.637073560
0.011309780 0.146078830 0.336132900
0.896803260 0.231955790 0.658781720
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.381935000 0.687399730 0.563286380
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374774640 0.944172050 0.591461000
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.185113020 0.861763890 0.519650500
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922470920 0.538974140 0.679631420
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783076320 0.201813610 0.556581960
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.921271800 0.429477530 0.585991260
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703922050 0.437168080 0.514453290
0.756106810 0.098888730 0.359836870
0.664843100 0.107236600 0.652613840
0.505562790 0.187344010 0.337930610
0.391148980 0.149765360 0.661715080
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834769540 0.718866740 0.586945770
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.881269670 0.979669520 0.594890570
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.691074090 0.907006020 0.519397310
0.773522520 0.623413830 0.359786520
0.668140150 0.582573680 0.656109660
0.517488120 0.682834440 0.334225970
0.428098210 0.597004190 0.673913710
0.551783490 0.349946370 0.694885710
0.539591470 0.269572900 0.582711470
0.833014060 0.781649630 0.699252570
0.121168520 0.367431540 0.673177240
0.177598590 0.650528850 0.630584710
0.675032210 0.515976760 0.762747760
0.438901490 0.582639290 0.770542020
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
0.613556770 0.226341930 0.560273220
0.079425770 0.014544550 0.618897670
0.771524250 0.859481030 0.695041790
0.148459600 0.270529360 0.674062270
0.126388460 0.610600130 0.662369360
0.773400000 0.529110400 0.757428790
0.499917250 0.629562230 0.797713140
0.389180590 0.651685530 0.746416140
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
0.30131646 0.08729427 0.60858496
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34269310 0.34608631 0.53621973
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33245357 0.59175786 0.61686700
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34408474 0.83834859 0.53884395
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81072628 0.12444744 0.61760142
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83581883 0.35418824 0.53596238
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81562033 0.65797533 0.65229004
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83820913 0.85583802 0.54528931
0.96428667 0.38838984 0.65099180
0.53832218 0.22352519 0.65070381
0.56737652 0.51682418 0.70659865
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30043676 0.18468457 0.55126558
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35434402 0.43624626 0.59466285
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19565073 0.40629205 0.51368210
0.26463623 0.07163787 0.35630084
0.14967726 0.07123990 0.63707356
0.01130978 0.14607883 0.33613290
0.89680326 0.23195579 0.65878172
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38193500 0.68739973 0.56328638
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37477464 0.94417205 0.59146100
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18511302 0.86176389 0.51965050
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92247092 0.53897414 0.67963142
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78307632 0.20181361 0.55658196
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92127180 0.42947753 0.58599126
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70392205 0.43716808 0.51445329
0.75610681 0.09888873 0.35983687
0.66484310 0.10723660 0.65261384
0.50556279 0.18734401 0.33793061
0.39114898 0.14976536 0.66171508
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83476954 0.71886674 0.58694577
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88126967 0.97966952 0.59489057
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69107409 0.90700602 0.51939731
0.77352252 0.62341383 0.35978652
0.66814015 0.58257368 0.65610966
0.51748812 0.68283444 0.33422597
0.42809821 0.59700419 0.67391371
0.55178349 0.34994637 0.69488571
0.53959147 0.26957290 0.58271147
0.83301406 0.78164963 0.69925257
0.12116852 0.36743154 0.67317724
0.17759859 0.65052885 0.63058471
0.67503221 0.51597676 0.76274776
0.43890149 0.58263929 0.77054202
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
0.61355677 0.22634193 0.56027322
0.07942577 0.01454455 0.61889767
0.77152425 0.85948103 0.69504179
0.14845960 0.27052936 0.67406227
0.12638846 0.61060013 0.66236936
0.77340000 0.52911040 0.75742879
0.49991725 0.62956223 0.79771314
0.38918059 0.65168553 0.74641614
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.93612401 0.85062330 14.25773370
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.33931123 3.37237575 12.56238424
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.23953397 5.76627795 14.45176268
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35287181 8.16913693 12.62386363
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.89997630 1.21265568 14.46896844
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14448614 3.45132355 12.55635513
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.94766549 6.41152217 15.28164232
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.16777799 8.33955954 12.77486346
9.39631788 3.78459489 15.25122757
5.24558359 2.17810098 15.24448064
5.52869837 5.03610019 16.55396706
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.92755193 1.79962555 12.91487360
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.45284152 4.25092316 13.93157096
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90648332 3.95903975 12.03437986
2.57870011 0.69806233 8.34730206
1.45850312 0.69418438 14.92515550
0.11020612 1.42343886 7.87481402
8.73873794 2.26025144 15.43372733
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.72169686 6.69824294 13.19649306
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65192402 9.20031459 13.85655904
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80380050 8.39730311 12.17420563
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98885184 5.25193649 15.92218743
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63054625 1.96653640 13.03942405
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97716723 4.18496649 13.72841572
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85924171 4.25990567 12.05244705
7.36774671 0.96360343 8.43014304
6.47844392 1.04494775 15.28922821
4.92636561 1.82553998 7.91693019
3.81148083 1.45936159 15.50244915
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13426152 7.00486755 13.75077768
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.58737367 9.54621330 13.93690591
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73404708 8.83815690 12.16827397
7.53745096 6.07474385 8.42896346
6.51057143 5.67678436 15.37112716
5.04256984 6.65375729 7.83013907
4.17152595 5.81739987 15.78823475
5.37675490 3.40998941 16.27956005
5.25795195 2.62680460 13.65157785
8.11715557 7.61664412 16.38186545
1.18070483 3.58037050 15.77098096
1.73057749 6.33896128 14.77313680
6.57772986 5.02784266 17.86941044
4.27679657 5.67742369 18.05201187
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
5.97869351 2.20554820 13.12590171
0.77395012 0.14172675 14.49933657
7.51797918 8.37505819 16.28321664
1.44663785 2.63612465 15.79171516
1.23156960 5.94988306 15.51777741
7.53625709 5.15582105 17.74479931
4.87135366 6.13465583 18.68856818
3.79230021 6.35023234 17.48679847
--------------------------------------------------------------------------------------------------------
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 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. 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 : 2901
total energy-change (2. order) : 0.4226896E+04 (-0.2387546E+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 = 46162.63933003
-Hartree energ DENC = -76271.22229504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20690725
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00985284
eigenvalues EBANDS = -1937.79723505
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.89647645 eV
energy without entropy = 4226.88662361 energy(sigma->0) = 4226.89319217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4656920E+04 (-0.4561380E+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 = 46162.63933003
-Hartree energ DENC = -76271.22229504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20690725
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01430980
eigenvalues EBANDS = -6594.72172992
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.02356146 eV
energy without entropy = -430.03787127 energy(sigma->0) = -430.02833140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5125301E+03 (-0.5102887E+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 = 46162.63933003
-Hartree energ DENC = -76271.22229504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20690725
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06039598
eigenvalues EBANDS = -7107.29787455
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.55361991 eV
energy without entropy = -942.61401589 energy(sigma->0) = -942.57375191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1224711E+02 (-0.1220093E+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 = 46162.63933003
-Hartree energ DENC = -76271.22229504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20690725
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06296387
eigenvalues EBANDS = -7119.54755506
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.80073254 eV
energy without entropy = -954.86369641 energy(sigma->0) = -954.82172050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4017498E+00 (-0.4012116E+00)
number of electron 560.0000154 magnetization
augmentation part 51.8900543 magnetization
Broyden mixing:
rms(total) = 0.81136E+01 rms(broyden)= 0.81080E+01
rms(prec ) = 0.84259E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.63933003
-Hartree energ DENC = -76271.22229504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20690725
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06221132
eigenvalues EBANDS = -7119.94855230
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.20248233 eV
energy without entropy = -955.26469365 energy(sigma->0) = -955.22321943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080945E+03 (-0.4699139E+02)
number of electron 560.0000128 magnetization
augmentation part 42.2598805 magnetization
Broyden mixing:
rms(total) = 0.37454E+01 rms(broyden)= 0.37431E+01
rms(prec ) = 0.37791E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
1.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.63933003
-Hartree energ DENC = -77592.79520601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.94754966
PAW double counting = 45839.18214781 -45442.51688423
entropy T*S EENTRO = 0.07610451
eigenvalues EBANDS = -5750.35824456
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10803180 eV
energy without entropy = -847.18413631 energy(sigma->0) = -847.13339997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.5252625E+00 (-0.1482557E+01)
number of electron 560.0000132 magnetization
augmentation part 41.5657670 magnetization
Broyden mixing:
rms(total) = 0.14655E+01 rms(broyden)= 0.14652E+01
rms(prec ) = 0.14962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
1.2746 1.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.63933003
-Hartree energ DENC = -77812.19862986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.10419082
PAW double counting = 65352.58394676 -64955.60333130
entropy T*S EENTRO = 0.09853793
eigenvalues EBANDS = -5541.92398464
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58276925 eV
energy without entropy = -846.68130718 energy(sigma->0) = -846.61561523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.3591697E+00 (-0.2134165E+00)
number of electron 560.0000128 magnetization
augmentation part 41.7858496 magnetization
Broyden mixing:
rms(total) = 0.61640E+00 rms(broyden)= 0.61630E+00
rms(prec ) = 0.63560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
1.0551 1.0551 2.3017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.63933003
-Hartree energ DENC = -77928.07027401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.95807744
PAW double counting = 75235.00646607 -74838.04928764
entropy T*S EENTRO = 0.01968110
eigenvalues EBANDS = -5429.44476353
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22359954 eV
energy without entropy = -846.24328064 energy(sigma->0) = -846.23015991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.1142679E+00 (-0.5990889E-01)
number of electron 560.0000128 magnetization
augmentation part 41.7294704 magnetization
Broyden mixing:
rms(total) = 0.12105E+00 rms(broyden)= 0.12101E+00
rms(prec ) = 0.13619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4494
2.4940 1.2609 0.9827 1.0598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.63933003
-Hartree energ DENC = -78050.25240428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.10822027
PAW double counting = 82319.47941669 -81923.04236765
entropy T*S EENTRO = 0.02544990
eigenvalues EBANDS = -5311.78414763
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10933168 eV
energy without entropy = -846.13478158 energy(sigma->0) = -846.11781498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1698976E-01 (-0.2034342E-01)
number of electron 560.0000127 magnetization
augmentation part 41.6712404 magnetization
Broyden mixing:
rms(total) = 0.82120E-01 rms(broyden)= 0.81999E-01
rms(prec ) = 0.92339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3562
2.5293 1.4263 0.9079 0.9079 1.0094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.63933003
-Hartree energ DENC = -78093.74495461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41585879
PAW double counting = 82863.36963415 -82466.97655099
entropy T*S EENTRO = 0.05004364
eigenvalues EBANDS = -5269.56287391
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09234191 eV
energy without entropy = -846.14238555 energy(sigma->0) = -846.10902312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.8778660E-02 (-0.2003923E-02)
number of electron 560.0000126 magnetization
augmentation part 41.6876126 magnetization
Broyden mixing:
rms(total) = 0.52059E-01 rms(broyden)= 0.52010E-01
rms(prec ) = 0.62677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3502
2.5400 1.5270 1.0691 0.9376 1.0138 1.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.63933003
-Hartree energ DENC = -78107.71076613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53387432
PAW double counting = 82644.84622606 -82248.36168450
entropy T*S EENTRO = 0.05205355
eigenvalues EBANDS = -5255.79976758
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08356325 eV
energy without entropy = -846.13561680 energy(sigma->0) = -846.10091443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3741
total energy-change (2. order) : 0.3950371E-02 (-0.1194952E-02)
number of electron 560.0000127 magnetization
augmentation part 41.6789518 magnetization
Broyden mixing:
rms(total) = 0.46424E-01 rms(broyden)= 0.46284E-01
rms(prec ) = 0.56701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3341
2.5078 2.2359 1.0276 1.0276 1.0479 1.0479 0.4440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.63933003
-Hartree energ DENC = -78120.32640768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69934802
PAW double counting = 82476.77779798 -82080.26747672
entropy T*S EENTRO = 0.05323257
eigenvalues EBANDS = -5243.37260806
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07961288 eV
energy without entropy = -846.13284545 energy(sigma->0) = -846.09735707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.7464303E-02 (-0.5711271E-03)
number of electron 560.0000126 magnetization
augmentation part 41.6793678 magnetization
Broyden mixing:
rms(total) = 0.18054E-01 rms(broyden)= 0.17898E-01
rms(prec ) = 0.27692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3344
2.6536 2.6536 1.0902 1.0902 0.9874 0.9874 0.6979 0.5148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.63933003
-Hartree energ DENC = -78136.98453456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81476233
PAW double counting = 82222.36075463 -81825.78800562
entropy T*S EENTRO = 0.06010156
eigenvalues EBANDS = -5226.89172794
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07214858 eV
energy without entropy = -846.13225014 energy(sigma->0) = -846.09218243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) : 0.8326751E-03 (-0.6712681E-03)
number of electron 560.0000126 magnetization
augmentation part 41.6833598 magnetization
Broyden mixing:
rms(total) = 0.17737E-01 rms(broyden)= 0.17662E-01
rms(prec ) = 0.24197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3030
2.8438 2.5458 1.2083 1.2083 0.9536 0.9478 0.9478 0.5357 0.5357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.63933003
-Hartree energ DENC = -78147.97847173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85918299
PAW double counting = 82116.86105209 -81720.24788427
entropy T*S EENTRO = 0.06213403
eigenvalues EBANDS = -5215.98383004
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07131590 eV
energy without entropy = -846.13344993 energy(sigma->0) = -846.09202724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1269478E-02 (-0.2067803E-03)
number of electron 560.0000126 magnetization
augmentation part 41.6859696 magnetization
Broyden mixing:
rms(total) = 0.10954E-01 rms(broyden)= 0.10906E-01
rms(prec ) = 0.16839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3406
3.2051 2.6001 1.5849 1.0273 1.0273 1.0221 0.9498 0.9498 0.5200 0.5200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.63933003
-Hartree energ DENC = -78154.60980896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86996755
PAW double counting = 82146.11274616 -81749.48920831
entropy T*S EENTRO = 0.06486963
eigenvalues EBANDS = -5209.37765247
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07258538 eV
energy without entropy = -846.13745501 energy(sigma->0) = -846.09420859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) :-0.2692603E-02 (-0.1344937E-03)
number of electron 560.0000126 magnetization
augmentation part 41.6836689 magnetization
Broyden mixing:
rms(total) = 0.11311E-01 rms(broyden)= 0.11250E-01
rms(prec ) = 0.16270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2920
3.2176 2.6019 1.4586 1.1616 1.1616 1.0785 0.9077 0.9077 0.7483 0.4841
0.4841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.63933003
-Hartree energ DENC = -78164.19821850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92037114
PAW double counting = 82157.56260667 -81760.93630030
entropy T*S EENTRO = 0.07033240
eigenvalues EBANDS = -5199.85057042
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07527798 eV
energy without entropy = -846.14561038 energy(sigma->0) = -846.09872212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1854126E-03 (-0.1152423E-03)
number of electron 560.0000126 magnetization
augmentation part 41.6818879 magnetization
Broyden mixing:
rms(total) = 0.11542E-01 rms(broyden)= 0.11522E-01
rms(prec ) = 0.17597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2330
3.1424 2.5828 1.4980 1.1919 1.1919 1.0293 0.9328 0.8696 0.8696 0.4919
0.4919 0.5042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.63933003
-Hartree energ DENC = -78165.28526030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92509445
PAW double counting = 82164.07849440 -81767.45375357
entropy T*S EENTRO = 0.07486017
eigenvalues EBANDS = -5198.77139958
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07546340 eV
energy without entropy = -846.15032357 energy(sigma->0) = -846.10041679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.3454304E-03 (-0.3302200E-04)
number of electron 560.0000126 magnetization
augmentation part 41.6820041 magnetization
Broyden mixing:
rms(total) = 0.11166E-01 rms(broyden)= 0.11156E-01
rms(prec ) = 0.15878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2293
3.0623 2.5805 0.8919 1.8992 1.1582 1.1582 0.9874 0.9874 1.0669 0.8030
0.4985 0.4985 0.3891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.63933003
-Hartree energ DENC = -78165.51003301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92977391
PAW double counting = 82165.89485807 -81769.27206538
entropy T*S EENTRO = 0.07137628
eigenvalues EBANDS = -5198.54621971
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07580883 eV
energy without entropy = -846.14718511 energy(sigma->0) = -846.09960092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) :-0.1979856E-02 (-0.3595267E-04)
number of electron 560.0000126 magnetization
augmentation part 41.6805649 magnetization
Broyden mixing:
rms(total) = 0.67756E-02 rms(broyden)= 0.67496E-02
rms(prec ) = 0.10843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3463
3.8058 2.7153 2.2959 1.1723 1.4291 1.0405 1.0405 1.0503 1.0503 0.8403
0.8403 0.5240 0.5240 0.5191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.63933003
-Hartree energ DENC = -78168.86969364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94488054
PAW double counting = 82199.22813115 -81802.61181878
entropy T*S EENTRO = 0.06835267
eigenvalues EBANDS = -5195.19414165
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07778868 eV
energy without entropy = -846.14614135 energy(sigma->0) = -846.10057291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3723
total energy-change (2. order) :-0.4581356E-02 (-0.1189009E-03)
number of electron 560.0000126 magnetization
augmentation part 41.6814492 magnetization
Broyden mixing:
rms(total) = 0.68359E-02 rms(broyden)= 0.67919E-02
rms(prec ) = 0.81361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3806
4.3065 2.7255 2.4276 1.2177 1.4784 1.1732 1.1732 1.0864 1.0864 0.9040
0.9040 0.6454 0.5171 0.5171 0.5464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.63933003
-Hartree energ DENC = -78176.89540784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95271389
PAW double counting = 82210.38465812 -81813.76583795
entropy T*S EENTRO = 0.06223194
eigenvalues EBANDS = -5187.17722921
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08237004 eV
energy without entropy = -846.14460198 energy(sigma->0) = -846.10311402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.1685357E-02 (-0.1177993E-03)
number of electron 560.0000126 magnetization
augmentation part 41.6819373 magnetization
Broyden mixing:
rms(total) = 0.66215E-02 rms(broyden)= 0.65930E-02
rms(prec ) = 0.72749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3821
4.5882 2.6275 2.2552 2.2552 1.2274 1.0939 1.0939 1.0252 1.0252 0.9845
0.9845 0.6986 0.6986 0.5141 0.5141 0.5267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.63933003
-Hartree energ DENC = -78179.31366738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95562839
PAW double counting = 82218.37245886 -81821.75447461
entropy T*S EENTRO = 0.06041095
eigenvalues EBANDS = -5184.76091263
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08405540 eV
energy without entropy = -846.14446634 energy(sigma->0) = -846.10419238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.5791285E-03 (-0.1670483E-04)
number of electron 560.0000126 magnetization
augmentation part 41.6814856 magnetization
Broyden mixing:
rms(total) = 0.46668E-02 rms(broyden)= 0.46636E-02
rms(prec ) = 0.51930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4497
5.4394 2.6115 2.6115 1.2322 2.0209 1.4265 1.1669 1.1669 0.8922 0.8922
1.0617 1.0168 0.8461 0.6905 0.5167 0.5167 0.5371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.63933003
-Hartree energ DENC = -78180.23685494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96080483
PAW double counting = 82209.15413121 -81812.53597600
entropy T*S EENTRO = 0.05968621
eigenvalues EBANDS = -5183.84292686
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08463452 eV
energy without entropy = -846.14432074 energy(sigma->0) = -846.10452993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.9107119E-03 (-0.6570477E-05)
number of electron 560.0000126 magnetization
augmentation part 41.6816386 magnetization
Broyden mixing:
rms(total) = 0.33169E-02 rms(broyden)= 0.33072E-02
rms(prec ) = 0.36475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5237
6.2193 2.9082 1.2333 2.4962 2.1724 2.1724 1.0363 1.0363 1.0912 1.0912
0.9465 0.9465 0.9312 0.9312 0.6469 0.5151 0.5151 0.5375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.63933003
-Hartree energ DENC = -78181.56705449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95889048
PAW double counting = 82221.29736520 -81824.68023082
entropy T*S EENTRO = 0.05847590
eigenvalues EBANDS = -5182.50949253
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08554524 eV
energy without entropy = -846.14402113 energy(sigma->0) = -846.10503720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) :-0.3940742E-03 (-0.7033513E-05)
number of electron 560.0000126 magnetization
augmentation part 41.6817616 magnetization
Broyden mixing:
rms(total) = 0.17119E-02 rms(broyden)= 0.17065E-02
rms(prec ) = 0.19469E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5395
6.7149 3.0683 1.2339 2.4913 2.2648 2.2648 1.1643 1.1643 1.1172 1.1172
0.9329 0.9329 0.9431 0.9431 0.6657 0.6657 0.5154 0.5154 0.5358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.63933003
-Hartree energ DENC = -78182.13519591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95716249
PAW double counting = 82221.83927015 -81825.22245776
entropy T*S EENTRO = 0.05749382
eigenvalues EBANDS = -5181.93871312
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08593931 eV
energy without entropy = -846.14343313 energy(sigma->0) = -846.10510392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.2189842E-03 (-0.7895657E-05)
number of electron 560.0000126 magnetization
augmentation part 41.6817021 magnetization
Broyden mixing:
rms(total) = 0.12976E-02 rms(broyden)= 0.12922E-02
rms(prec ) = 0.14627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5492
6.9559 3.1776 1.2341 2.3937 2.2281 2.2281 1.2604 1.2604 1.2119 1.0794
1.0794 0.9938 0.9938 0.8900 0.8900 0.8901 0.6490 0.5154 0.5154 0.5376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.63933003
-Hartree energ DENC = -78182.44990466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95689906
PAW double counting = 82219.81310322 -81823.19645537
entropy T*S EENTRO = 0.05667215
eigenvalues EBANDS = -5181.62297372
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08615829 eV
energy without entropy = -846.14283044 energy(sigma->0) = -846.10504901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.9164558E-04 (-0.1020744E-04)
number of electron 560.0000126 magnetization
augmentation part 41.6817494 magnetization
Broyden mixing:
rms(total) = 0.14671E-02 rms(broyden)= 0.14647E-02
rms(prec ) = 0.16397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5582
7.2132 3.1028 2.6644 2.6644 1.2342 2.3983 1.0884 1.0884 1.1910 1.1910
1.0945 1.0945 0.9002 0.9002 0.9815 0.8417 0.8417 0.6642 0.5154 0.5154
0.5376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.63933003
-Hartree energ DENC = -78182.61607316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95677919
PAW double counting = 82218.47038666 -81821.85339102
entropy T*S EENTRO = 0.05623133
eigenvalues EBANDS = -5181.45668397
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08624994 eV
energy without entropy = -846.14248127 energy(sigma->0) = -846.10499372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2292
total energy-change (2. order) :-0.3867054E-04 (-0.1791114E-05)
number of electron 560.0000126 magnetization
augmentation part 41.6817494 magnetization
Broyden mixing:
rms(total) = 0.12805E-02 rms(broyden)= 0.12796E-02
rms(prec ) = 0.14449E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6016
7.3519 4.0006 2.9069 1.2342 2.4991 2.2992 1.3052 1.3052 1.3609 1.1453
1.1453 0.9821 0.9821 0.9366 0.8923 0.8923 0.8887 0.8887 0.6512 0.5154
0.5154 0.5376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.63933003
-Hartree energ DENC = -78182.67821561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95692518
PAW double counting = 82218.28294490 -81821.66570612
entropy T*S EENTRO = 0.05590343
eigenvalues EBANDS = -5181.39464141
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08628861 eV
energy without entropy = -846.14219204 energy(sigma->0) = -846.10492309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.4278331E-04 (-0.4962045E-06)
number of electron 560.0000126 magnetization
augmentation part 41.6817917 magnetization
Broyden mixing:
rms(total) = 0.11764E-02 rms(broyden)= 0.11750E-02
rms(prec ) = 0.13395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6704
8.2128 5.3427 1.2343 2.6613 2.6613 2.1752 1.5007 1.2765 1.2765 1.0526
1.0526 1.2072 1.2072 0.9587 0.9587 0.9389 0.8412 0.8412 0.7931 0.6587
0.5154 0.5154 0.5375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.63933003
-Hartree energ DENC = -78182.80720395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95726414
PAW double counting = 82217.42223210 -81820.80481623
entropy T*S EENTRO = 0.05540145
eigenvalues EBANDS = -5181.26570993
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08633139 eV
energy without entropy = -846.14173284 energy(sigma->0) = -846.10479854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2598
total energy-change (2. order) :-0.2125029E-04 (-0.3806062E-05)
number of electron 560.0000126 magnetization
augmentation part 41.6817174 magnetization
Broyden mixing:
rms(total) = 0.11419E-02 rms(broyden)= 0.11408E-02
rms(prec ) = 0.13882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6347
8.4058 5.5623 2.7057 2.7057 1.2343 1.8732 1.8732 1.3171 1.3171 1.0201
1.0201 1.1496 1.1496 0.9682 0.9682 0.8699 0.8699 0.8921 0.8229 0.6586
0.5154 0.5154 0.5375 0.2796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.63933003
-Hartree energ DENC = -78182.90142138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95751404
PAW double counting = 82217.17547707 -81820.55835402
entropy T*S EENTRO = 0.05504416
eigenvalues EBANDS = -5181.17111354
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08635264 eV
energy without entropy = -846.14139681 energy(sigma->0) = -846.10470070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2814
total energy-change (2. order) :-0.1340293E-04 (-0.4430777E-05)
number of electron 560.0000126 magnetization
augmentation part 41.6816264 magnetization
Broyden mixing:
rms(total) = 0.14385E-02 rms(broyden)= 0.14381E-02
rms(prec ) = 0.17297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5729
8.3832 5.5331 2.7024 2.7024 1.2343 1.8846 1.8846 1.3092 1.3092 1.0236
1.0236 1.1403 1.1403 0.9685 0.9685 0.8684 0.8684 0.8913 0.8249 0.6589
0.5154 0.5154 0.5375 0.0901 0.3444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.63933003
-Hartree energ DENC = -78182.94985243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95784230
PAW double counting = 82216.98356030 -81820.36647581
entropy T*S EENTRO = 0.05489437
eigenvalues EBANDS = -5181.12283580
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08636605 eV
energy without entropy = -846.14126042 energy(sigma->0) = -846.10466417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.3011308E-05 (-0.1417843E-05)
number of electron 560.0000126 magnetization
augmentation part 41.6816264 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46162.63933003
-Hartree energ DENC = -78182.93313282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95795767
PAW double counting = 82217.02151726 -81820.40448290
entropy T*S EENTRO = 0.05496141
eigenvalues EBANDS = -5181.13968470
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08636304 eV
energy without entropy = -846.14132445 energy(sigma->0) = -846.10468351
--------------------------------------------------------------------------------------------------------
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 -90.1164 2 -90.1820 3 -89.8756 4 -89.9720 5 -89.7763
6 -90.1706 7 -90.0256 8 -89.9974 9 -90.1250 10 -89.6258
11 -89.9531 12 -90.2124 13 -90.1612 14 -90.0057 15 -90.2741
16 -90.1609 17 -90.8548 18 -89.9859 19 -90.1520 20 -90.1401
21 -90.1803 22 -90.0620 23 -90.0552 24 -90.2407 25 -89.9716
26 -90.3642 27 -90.1389 28 -91.0189 29 -90.4912 30 -90.2411
31 -90.3631 32 -75.4981 33 -76.1052 34 -76.0660 35 -75.6284
36 -76.5105 37 -75.8735 38 -76.0602 39 -75.4254 40 -76.0465
41 -75.9644 42 -76.0517 43 -75.3663 44 -76.0369 45 -76.0464
46 -76.0432 47 -76.4149 48 -75.5205 49 -75.7461 50 -76.0201
51 -75.7891 52 -76.4958 53 -75.9998 54 -76.0771 55 -75.8789
56 -76.0383 57 -76.0883 58 -76.0366 59 -76.0927 60 -75.9625
61 -75.9265 62 -76.2661 63 -75.5283 64 -76.2955 65 -76.0522
66 -76.6192 67 -76.5574 68 -76.2187 69 -76.0248 70 -76.2815
71 -76.0551 72 -76.0766 73 -76.0367 74 -76.2762 75 -76.1160
76 -76.3692 77 -76.1429 78 -75.9873 79 -75.5495 80 -75.8872
81 -76.0122 82 -76.2662 83 -76.5549 84 -76.0440 85 -76.0698
86 -76.6079 87 -76.0374 88 -76.2913 89 -76.0239 90 -76.2345
91 -76.0241 92 -75.5724 93 -76.0452 94 -75.5255 95 -75.9204
96 -76.1105 97 -76.0024 98 -76.0818 99 -75.7070 100 -75.2511
101 -77.6611 102 -38.9855 103 -40.7388 104 -39.0226 105 -40.7185
106 -38.9977 107 -40.7754 108 -39.0280 109 -40.7765 110 -40.0520
111 -40.0519 112 -40.3286 113 -39.9417 114 -39.7945 115 -39.5980
116 -40.9992 117 -40.6272
E-fermi : -1.9870 XC(G=0): -6.1269 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.3339 2.00000
2 -22.0851 2.00000
3 -21.7097 2.00000
4 -21.5395 2.00000
5 -21.4642 2.00000
6 -21.4007 2.00000
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205 -4.1377 2.00000
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236 -3.4267 2.00000
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239 -3.3684 2.00000
240 -3.3385 2.00000
241 -3.3275 2.00000
242 -3.3060 2.00000
243 -3.2784 2.00000
244 -3.2222 2.00000
245 -3.2065 2.00000
246 -3.2020 2.00000
247 -3.1769 2.00000
248 -3.1527 2.00000
249 -3.1308 2.00000
250 -3.1116 2.00000
251 -3.0762 2.00000
252 -3.0623 2.00000
253 -3.0351 2.00000
254 -3.0224 2.00000
255 -3.0101 2.00000
256 -3.0013 2.00000
257 -2.9881 2.00000
258 -2.9562 2.00000
259 -2.9392 2.00000
260 -2.9311 2.00000
261 -2.9135 2.00000
262 -2.8844 2.00000
263 -2.8490 2.00000
264 -2.8389 2.00000
265 -2.7883 2.00000
266 -2.7452 2.00000
267 -2.7230 2.00000
268 -2.7109 2.00000
269 -2.6386 2.00004
270 -2.6319 2.00005
271 -2.6041 2.00012
272 -2.5533 2.00047
273 -2.5299 2.00084
274 -2.5102 2.00136
275 -2.4949 2.00194
276 -2.4416 2.00601
277 -2.2994 2.04967
278 -2.2216 2.07003
279 -2.1676 2.02380
280 -2.0927 1.77055
281 2.7322 -0.00000
282 3.0797 -0.00000
283 3.5519 0.00000
284 3.9389 0.00000
285 4.3334 0.00000
286 4.3567 0.00000
287 4.5204 0.00000
288 4.6411 0.00000
289 4.7449 0.00000
290 4.9093 0.00000
291 4.9841 0.00000
292 5.0611 0.00000
293 5.1253 0.00000
294 5.2517 0.00000
295 5.2823 0.00000
296 5.3074 0.00000
297 5.4001 0.00000
298 5.4306 0.00000
299 5.4983 0.00000
300 5.5890 0.00000
301 5.6291 0.00000
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------------------------ 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 57723.91492 57500.04666-69061.51070 -6.41068 332.87504 -125.08647
Hartree 67761.88829 67296.99242-56876.63321 44.74339 366.52861 -67.03207
E(xc) -2610.76302 -2609.24197 -2610.78526 0.71578 -0.19919 -0.42952
Local ************************118028.07597 -20.77471 -715.55143 160.27657
n-local -801.70624 -797.20543 -782.86301 -10.22133 -3.63409 0.81464
augment 335.77141 331.46619 330.48865 0.11098 1.35258 1.87675
Kinetic 10536.10500 10465.22917 10448.99257 0.87981 19.63874 28.67353
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.0506008 -26.5606212 -40.6378033 9.0432507 1.0102480 -0.9065589
in kB -13.7210359 -19.1300653 -29.2690380 6.5133257 0.7276227 -0.6529415
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 2224.50
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-----------------------------------------------------------------------------------------------
-.103E+03 -.866E+02 0.813E+02 0.270E-12 0.426E-13 -.284E-12 0.103E+03 0.866E+02 -.819E+02 -.561E-02 0.158E-01 0.639E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.016161 0.144869 0.197009
3.61639 1.20186 7.19583 -0.072251 -0.049322 0.047210
2.93612 0.85062 14.25773 0.063415 0.218656 -0.258102
0.95336 3.86737 3.50655 -0.013140 -0.028860 0.098070
0.88511 3.71588 10.83686 -0.078259 0.453913 -0.486284
3.39957 3.60760 5.35624 -0.008097 0.011487 0.037886
3.33931 3.37238 12.56238 -0.078071 -0.218810 0.195774
1.23036 6.14443 8.94875 -0.121933 -0.231132 0.354029
3.67381 6.07690 7.18436 -0.030659 -0.001007 0.166640
3.23953 5.76628 14.45176 0.121887 -0.161529 -0.003673
1.08088 8.72505 3.43409 -0.005673 -0.001946 0.086860
0.83505 8.52989 10.86021 0.413679 -0.233213 0.130622
3.47900 8.48857 5.35309 -0.010642 -0.037690 0.046977
3.35287 8.16914 12.62386 0.085719 -0.016082 0.463533
6.06295 1.68164 9.06016 0.029066 -0.027390 -0.107045
8.44711 0.95776 7.22042 0.088785 -0.012425 0.008922
7.89998 1.21266 14.46897 -0.045538 0.048633 0.173317
5.78885 3.58967 3.47989 0.043684 -0.030847 0.107838
5.82152 4.13223 10.79981 -0.299448 0.836693 -0.063187
8.22723 3.38064 5.37634 0.026432 0.042450 0.036862
8.14449 3.45132 12.55636 0.175874 -0.066571 0.214829
6.13485 6.60862 9.02305 -0.064715 -0.084679 0.218790
8.50944 5.88563 7.14719 0.082465 0.038499 0.141316
7.94767 6.41152 15.28164 -0.093856 -0.126488 0.185850
5.86005 8.46696 3.45793 0.045532 0.002885 0.128852
5.72428 9.00627 10.85230 0.382248 -0.672159 0.703271
8.32562 8.27961 5.30484 0.004914 0.000532 0.015707
8.16778 8.33956 12.77486 0.159930 0.054731 0.155329
9.39632 3.78459 15.25123 0.100759 -0.034029 -0.012574
5.24558 2.17810 15.24448 -0.024367 0.150337 0.029350
5.52870 5.03610 16.55397 -0.070309 0.076875 -0.322573
0.67119 0.16173 2.42132 -0.006928 -0.007538 -0.026718
0.76780 0.29346 10.27278 -0.100391 -0.021169 -0.054608
2.91128 2.35946 6.28834 0.003146 0.035951 -0.025574
2.92755 1.79963 12.91487 0.051397 0.112415 0.057837
1.47831 2.63152 2.52086 0.013127 0.023544 -0.035301
1.49556 2.70844 9.72226 -0.032778 -0.226806 -0.181489
4.04844 4.78404 6.27610 0.021650 -0.103767 -0.069301
3.45284 4.25092 13.93157 -0.023132 -0.089350 -0.002974
4.50654 3.02370 4.31286 0.055646 -0.019702 -0.049974
4.34341 3.66693 11.26079 -0.381813 -0.659323 1.092172
2.14386 4.25717 4.55451 -0.068582 0.024258 -0.043279
1.90648 3.95904 12.03438 -0.086876 0.025970 -0.135894
2.57870 0.69806 8.34730 0.054740 -0.010936 -0.078023
1.45850 0.69418 14.92516 -0.105242 -0.049035 0.012271
0.11021 1.42344 7.87481 -0.070872 0.010505 -0.086041
8.73874 2.26025 15.43373 -0.068208 -0.037716 -0.002387
0.46855 5.08377 2.57039 -0.001695 0.005037 -0.020569
0.66453 5.14960 10.10374 -0.267622 0.204983 -0.516398
2.97805 7.24526 6.28421 -0.016081 0.081460 -0.070716
3.72170 6.69824 13.19649 -0.047894 0.241181 -0.200746
1.58928 7.44464 2.49881 0.012160 -0.018507 -0.033144
1.37728 7.59736 9.65529 -0.037239 0.115562 -0.041161
4.08337 9.68223 6.28579 0.020414 -0.058537 -0.038801
3.65192 9.20031 13.85656 -0.011736 -0.342766 -0.197084
4.61780 7.90053 4.34818 0.041887 0.005074 -0.035652
4.25961 8.49336 11.33067 0.396637 0.126364 -0.411473
2.24916 9.12422 4.50229 -0.051826 0.026562 -0.037035
1.80380 8.39730 12.17421 -0.197119 0.039640 -0.164745
2.67365 5.63953 8.39714 0.092342 0.027102 -0.131452
0.25361 6.27231 7.66067 -0.044310 0.062989 -0.141289
8.98885 5.25194 15.92219 0.117085 -0.060933 0.079959
5.41072 9.63904 2.44869 0.004979 -0.006743 -0.037968
5.58200 0.79556 10.34351 0.093279 -0.052714 0.210335
7.93904 1.91280 6.00913 -0.032308 0.051681 -0.020042
7.63055 1.96654 13.03942 0.009244 0.159263 -0.132369
6.31234 2.32119 2.53686 -0.014961 0.009028 -0.031793
6.39338 3.17739 9.61049 0.091176 -0.084051 0.143224
8.53974 4.34863 6.64330 -0.018854 -0.118264 -0.097049
8.97717 4.18497 13.72842 -0.070646 -0.013724 -0.127925
9.47558 3.22251 4.35528 0.083254 -0.022487 -0.061210
9.19630 3.19497 11.41241 1.029642 -0.335517 -1.754225
6.95325 3.96298 4.55802 -0.075302 0.017087 -0.047826
6.85924 4.25991 12.05245 -0.115360 0.045462 -0.107870
7.36775 0.96360 8.43014 -0.068358 0.017114 0.024796
6.47844 1.04495 15.28923 0.105443 -0.060748 0.013847
4.92637 1.82554 7.91693 0.045259 0.007473 0.029298
3.81148 1.45936 15.50245 -0.029043 0.054186 0.127598
5.37401 4.77851 2.47698 -0.009152 0.016147 -0.058523
5.70209 5.65574 10.26315 -0.187606 0.098856 -0.403573
8.02405 6.79255 5.89061 -0.038178 0.068514 -0.058211
8.13426 7.00487 13.75078 0.082392 0.216766 -0.459843
6.35244 7.18407 2.51896 0.011254 0.002973 -0.035975
6.29235 8.10836 9.62738 -0.001746 0.110093 -0.089038
8.64195 9.21814 6.59683 0.004595 -0.056269 -0.042514
8.58737 9.54621 13.93691 0.056241 -0.153489 -0.092901
9.57290 8.14634 4.28435 0.094493 -0.019645 -0.049526
9.10077 8.08767 11.38626 -0.881032 0.385026 1.950416
7.05564 8.87635 4.48975 -0.091367 0.045009 -0.067021
6.73405 8.83816 12.16827 -0.183486 0.000087 -0.164417
7.53745 6.07474 8.42896 -0.001655 -0.012616 -0.063105
6.51057 5.67678 15.37113 0.293885 0.079175 -0.491527
5.04257 6.65376 7.83014 -0.022095 0.021529 -0.103821
4.17153 5.81740 15.78823 -0.059312 0.075214 0.190278
5.37675 3.40999 16.27956 -0.092814 -0.140005 -0.130293
5.25795 2.62680 13.65158 0.017515 0.049697 -0.090272
8.11716 7.61664 16.38187 0.036923 0.075717 0.085001
1.18070 3.58037 15.77098 -0.065498 -0.005607 0.004946
1.73058 6.33896 14.77314 0.196442 -0.141742 0.188632
6.57773 5.02784 17.86941 -0.200996 0.429210 0.296052
4.27680 5.67742 18.05201 0.009124 0.370815 0.197507
0.97890 1.10553 2.51757 0.001380 -0.018686 -0.001589
1.91994 2.91559 1.70414 0.005806 -0.015099 0.014700
0.90863 5.97807 2.57133 0.004662 -0.001391 0.004769
2.02044 7.69333 1.66475 -0.002711 -0.010838 0.033651
5.74587 0.83143 2.53578 0.004625 -0.013282 -0.016379
6.68857 2.58671 1.68167 0.003085 -0.010058 0.016530
5.74850 5.70069 2.54215 0.013523 0.009663 0.003691
6.74205 7.43679 1.66582 0.009590 -0.017904 0.026324
5.97869 2.20555 13.12590 -0.103951 0.060569 0.102726
0.77395 0.14173 14.49934 -0.027240 0.010871 0.018152
7.51798 8.37506 16.28322 0.050538 0.040999 -0.000540
1.44664 2.63612 15.79172 0.016303 0.063466 -0.012978
1.23157 5.94988 15.51778 0.100746 0.054622 -0.069523
7.53626 5.15582 17.74480 -0.298617 -0.040670 -0.246638
4.87135 6.13466 18.68857 -0.114691 -0.232800 -0.053994
3.79230 6.35023 17.48680 0.248100 -0.570859 0.436190
-----------------------------------------------------------------------------------
total drift: 0.077267 0.038846 0.045527
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0863630354 eV
energy without entropy= -846.1413244501 energy(sigma->0) = -846.10468351
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.989 0.505 2.126
4 0.627 0.982 0.503 2.113
5 0.625 0.999 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.606 0.928 0.474 2.007
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.625 0.979 0.503 2.107
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.112
13 0.619 0.975 0.508 2.102
14 0.624 0.988 0.518 2.130
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.045
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.030 0.555 2.221
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.621 0.951 0.475 2.046
25 0.629 0.983 0.500 2.112
26 0.615 0.964 0.500 2.079
27 0.617 0.980 0.518 2.116
28 0.598 0.886 0.427 1.911
29 0.624 0.958 0.476 2.058
30 0.624 0.968 0.489 2.082
31 0.589 0.878 0.437 1.904
32 1.238 2.974 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.972 0.006 4.214
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.240
38 1.233 2.996 0.005 4.234
39 1.236 3.006 0.006 4.248
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.010 0.006 4.254
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.237 2.988 0.006 4.230
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 2.986 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.241 2.950 0.006 4.197
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.237
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.001 0.005 4.239
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.240 2.954 0.006 4.200
77 1.231 3.005 0.005 4.241
78 1.242 2.976 0.007 4.226
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.972 0.004 4.205
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 1.233 2.947 0.005 4.185
87 1.229 3.009 0.004 4.242
88 1.238 2.954 0.006 4.198
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.007 0.005 4.244
92 1.240 2.981 0.006 4.228
93 1.231 3.007 0.005 4.242
94 1.238 2.966 0.005 4.208
95 1.229 2.991 0.005 4.225
96 1.245 2.980 0.010 4.235
97 1.244 2.955 0.011 4.209
98 1.245 2.955 0.011 4.212
99 1.244 2.952 0.010 4.207
100 1.239 2.960 0.010 4.208
101 1.253 2.941 0.014 4.209
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 0.146 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.152 0.006 0.000 0.158
116 0.150 0.005 0.000 0.155
117 0.142 0.005 0.000 0.147
--------------------------------------------------
tot 108.08 239.22 16.07 363.37
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1088.368
User time (sec): 874.487
System time (sec): 213.881
Elapsed time (sec): 1088.430
Maximum memory used (kb): 950784.
Average memory used (kb): N/A
Minor page faults: 333233
Major page faults: 0
Voluntary context switches: 25181