./iterations/neb0_image05_iter37_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 07:55:09
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 0.651- 95 1.60 78 1.63 96 1.65 76 1.67
31 0.568 0.516 0.706- 95 1.65 100 1.67 92 1.67 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 0.666 0.585 0.655- 24 1.61 31 1.67
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 1.65
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 0.646 0.630- 114 0.97 10 1.63
100 0.666 0.505 0.765- 115 0.97 31 1.67
101 0.445 0.603 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 0.624 0.807- 101 0.96
117 0.408 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
0.303436950 0.088879660 0.608830850
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343347590 0.347031670 0.536860430
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.331099730 0.591002210 0.617409050
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343710890 0.838840000 0.539317610
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.811617530 0.122708880 0.617183270
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835990700 0.353242750 0.536100400
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.814896310 0.656597730 0.651602570
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838955520 0.855319390 0.545197730
0.964430450 0.387544150 0.650891150
0.540673790 0.222004320 0.650561640
0.567745660 0.515585720 0.706092210
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302317710 0.187828830 0.552643460
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.358131580 0.436662200 0.595372940
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.196203600 0.406672460 0.513747260
0.264636230 0.071637870 0.356300840
0.151108630 0.071710630 0.636956570
0.011309780 0.146078830 0.336132900
0.895877670 0.231184590 0.658420340
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.380580490 0.689069190 0.564558260
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374534780 0.944111710 0.591346260
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184823690 0.863645180 0.519486440
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.921442420 0.538057720 0.678904200
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.784038340 0.200668410 0.556069740
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920449270 0.429198250 0.585919860
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703798660 0.436326030 0.514449540
0.756106810 0.098888730 0.359836870
0.665810040 0.104509910 0.651912110
0.505562790 0.187344010 0.337930610
0.393703440 0.148416890 0.662373780
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834121320 0.718149390 0.585853500
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.885222020 0.978991610 0.593865280
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.691151940 0.907080340 0.519249830
0.773522520 0.623413830 0.359786520
0.666464250 0.584833850 0.655181910
0.517488120 0.682834440 0.334225970
0.425437540 0.591200640 0.676364990
0.549340650 0.349829030 0.692934900
0.541205390 0.269685120 0.583059720
0.829293780 0.779122410 0.698972930
0.121207110 0.366167150 0.673027080
0.175997710 0.646499250 0.629603550
0.665859020 0.504918380 0.764503910
0.445481720 0.602678340 0.774046250
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
0.614192660 0.227234400 0.560345080
0.080680870 0.014543060 0.618987410
0.768888530 0.857551970 0.694916140
0.148558160 0.269278090 0.674467190
0.118882650 0.613770490 0.660700020
0.761996330 0.529731220 0.763156640
0.500923370 0.624491270 0.806504790
0.408399990 0.649827020 0.732856580
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
0.30343695 0.08887966 0.60883085
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34334759 0.34703167 0.53686043
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33109973 0.59100221 0.61740905
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34371089 0.83884000 0.53931761
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81161753 0.12270888 0.61718327
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83599070 0.35324275 0.53610040
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81489631 0.65659773 0.65160257
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83895552 0.85531939 0.54519773
0.96443045 0.38754415 0.65089115
0.54067379 0.22200432 0.65056164
0.56774566 0.51558572 0.70609221
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30231771 0.18782883 0.55264346
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35813158 0.43666220 0.59537294
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19620360 0.40667246 0.51374726
0.26463623 0.07163787 0.35630084
0.15110863 0.07171063 0.63695657
0.01130978 0.14607883 0.33613290
0.89587767 0.23118459 0.65842034
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38058049 0.68906919 0.56455826
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37453478 0.94411171 0.59134626
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18482369 0.86364518 0.51948644
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92144242 0.53805772 0.67890420
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78403834 0.20066841 0.55606974
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92044927 0.42919825 0.58591986
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70379866 0.43632603 0.51444954
0.75610681 0.09888873 0.35983687
0.66581004 0.10450991 0.65191211
0.50556279 0.18734401 0.33793061
0.39370344 0.14841689 0.66237378
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83412132 0.71814939 0.58585350
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88522202 0.97899161 0.59386528
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69115194 0.90708034 0.51924983
0.77352252 0.62341383 0.35978652
0.66646425 0.58483385 0.65518191
0.51748812 0.68283444 0.33422597
0.42543754 0.59120064 0.67636499
0.54934065 0.34982903 0.69293490
0.54120539 0.26968512 0.58305972
0.82929378 0.77912241 0.69897293
0.12120711 0.36616715 0.67302708
0.17599771 0.64649925 0.62960355
0.66585902 0.50491838 0.76450391
0.44548172 0.60267834 0.77404625
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
0.61419266 0.22723440 0.56034508
0.08068087 0.01454306 0.61898741
0.76888853 0.85755197 0.69491614
0.14855816 0.26927809 0.67446719
0.11888265 0.61377049 0.66070002
0.76199633 0.52973122 0.76315664
0.50092337 0.62449127 0.80650479
0.40839999 0.64982702 0.73285658
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95678674 0.86607185 14.26349433
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34568879 3.38158764 12.57739436
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.22634172 5.75891465 14.46446165
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34922890 8.17392539 12.63496039
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.90866093 1.19571459 14.45917215
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14616090 3.44211039 12.55958862
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.94061041 6.39809839 15.26553650
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17505105 8.33450584 12.77271796
9.39771892 3.77635421 15.24886958
5.26849843 2.16328114 15.24114992
5.53229539 5.02403224 16.54210235
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94588051 1.83026422 12.94715413
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.48974872 4.25497621 13.94820672
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.91187066 3.96274659 12.03590641
2.57870011 0.69806233 8.34730206
1.47245085 0.69877133 14.92241470
0.11020612 1.42343886 7.87481402
8.72971870 2.25273662 15.42526103
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.70849808 6.71451069 13.22629026
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.64958675 9.19972662 13.85387095
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80098118 8.41563500 12.17036208
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.97882980 5.24300660 15.90515035
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63992048 1.95537720 13.02742393
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96915223 4.18224509 13.72674299
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85803936 4.25170046 12.05235920
7.36774671 0.96360343 8.43014304
6.48786609 1.01837801 15.27278830
4.92636561 1.82553998 7.91693019
3.83637230 1.44622167 15.51788096
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.12794506 6.99787746 13.72518832
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.62588663 9.53960753 13.91288574
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73480567 8.83888110 12.16481886
7.53745096 6.07474385 8.42896346
6.49424092 5.69880818 15.34939213
5.04256984 6.65375729 7.83013907
4.14559953 5.76084822 15.84566255
5.35295108 3.40884601 16.23385710
5.27367851 2.62789811 13.65973654
8.08090397 7.59201808 16.37531413
1.18108087 3.56804988 15.76746306
1.71497801 6.29969557 14.75015050
6.48834337 4.92008627 17.91055296
4.34091643 5.87269060 18.13410785
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
5.98488982 2.21424471 13.12758522
0.78618022 0.14171223 14.50143897
7.49229588 8.35626081 16.28027295
1.44759825 2.62393188 15.80120150
1.15843058 5.98077606 15.47866864
7.42513608 5.16187052 17.87898955
4.88115761 6.08524277 18.89453614
3.97958019 6.33212243 17.16912944
--------------------------------------------------------------------------------------------------------
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 1360 (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) : 0.4240991E+04 (-0.2386272E+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 = 46153.92243529
-Hartree energ DENC = -76260.03571755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.35737197
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00454662
eigenvalues EBANDS = -1926.31782662
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4240.99072612 eV
energy without entropy = 4240.98617950 energy(sigma->0) = 4240.98921058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4665812E+04 (-0.4570145E+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 = 46153.92243529
-Hartree energ DENC = -76260.03571755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.35737197
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01390183
eigenvalues EBANDS = -6592.13916840
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.82126045 eV
energy without entropy = -424.83516228 energy(sigma->0) = -424.82589439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5167877E+03 (-0.5144975E+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 = 46153.92243529
-Hartree energ DENC = -76260.03571755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.35737197
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160274
eigenvalues EBANDS = -7108.92460973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.60900087 eV
energy without entropy = -941.62060360 energy(sigma->0) = -941.61286845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1241146E+02 (-0.1236437E+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 = 46153.92243529
-Hartree energ DENC = -76260.03571755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.35737197
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159951
eigenvalues EBANDS = -7121.33606372
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.02045809 eV
energy without entropy = -954.03205760 energy(sigma->0) = -954.02432459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4085064E+00 (-0.4079536E+00)
number of electron 560.0000154 magnetization
augmentation part 51.9195669 magnetization
Broyden mixing:
rms(total) = 0.81221E+01 rms(broyden)= 0.81165E+01
rms(prec ) = 0.84341E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.92243529
-Hartree energ DENC = -76260.03571755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.35737197
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159935
eigenvalues EBANDS = -7121.74456995
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.42896448 eV
energy without entropy = -954.44056383 energy(sigma->0) = -954.43283093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1081830E+03 (-0.4703548E+02)
number of electron 560.0000133 magnetization
augmentation part 42.2806175 magnetization
Broyden mixing:
rms(total) = 0.37536E+01 rms(broyden)= 0.37513E+01
rms(prec ) = 0.37866E+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 = 46153.92243529
-Hartree energ DENC = -77574.27615091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.17709780
PAW double counting = 45880.89932054 -45484.30856161
entropy T*S EENTRO = 0.01159680
eigenvalues EBANDS = -5759.38885172
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24594283 eV
energy without entropy = -846.25753963 energy(sigma->0) = -846.24980843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4659079E+00 (-0.1455557E+01)
number of electron 560.0000133 magnetization
augmentation part 41.5896410 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 = 46153.92243529
-Hartree energ DENC = -77791.36968065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.29623967
PAW double counting = 65486.71945040 -65089.84250132
entropy T*S EENTRO = 0.01159758
eigenvalues EBANDS = -5553.23474692
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.78003496 eV
energy without entropy = -845.79163254 energy(sigma->0) = -845.78390082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3519308E+00 (-0.9749427E-01)
number of electron 560.0000132 magnetization
augmentation part 41.8051986 magnetization
Broyden mixing:
rms(total) = 0.59428E+00 rms(broyden)= 0.59426E+00
rms(prec ) = 0.61220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
1.0861 1.0861 2.5026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.92243529
-Hartree energ DENC = -77896.65616783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.20746189
PAW double counting = 75441.95785910 -75045.13522153
entropy T*S EENTRO = 0.01161330
eigenvalues EBANDS = -5451.45325536
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.42810416 eV
energy without entropy = -845.43971746 energy(sigma->0) = -845.43197526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.6948689E-01 (-0.4277912E-01)
number of electron 560.0000132 magnetization
augmentation part 41.7276970 magnetization
Broyden mixing:
rms(total) = 0.86161E-01 rms(broyden)= 0.86116E-01
rms(prec ) = 0.98864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4934
2.5188 1.0345 1.0345 1.3859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.92243529
-Hartree energ DENC = -78032.03655276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12656100
PAW double counting = 83296.35779073 -82900.11250690
entropy T*S EENTRO = 0.01162993
eigenvalues EBANDS = -5321.34514555
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.35861727 eV
energy without entropy = -845.37024720 energy(sigma->0) = -845.36249391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3763449E-02 (-0.6736487E-02)
number of electron 560.0000132 magnetization
augmentation part 41.6886741 magnetization
Broyden mixing:
rms(total) = 0.57744E-01 rms(broyden)= 0.57715E-01
rms(prec ) = 0.68413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3918
2.5583 1.6563 1.0222 1.0222 0.7001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.92243529
-Hartree energ DENC = -78059.04733783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65916357
PAW double counting = 82857.58945868 -82461.30222853
entropy T*S EENTRO = 0.01164371
eigenvalues EBANDS = -5294.90515969
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.35485382 eV
energy without entropy = -845.36649753 energy(sigma->0) = -845.35873506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.5920033E-02 (-0.7056193E-03)
number of electron 560.0000132 magnetization
augmentation part 41.7007686 magnetization
Broyden mixing:
rms(total) = 0.31760E-01 rms(broyden)= 0.31756E-01
rms(prec ) = 0.43379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4756
2.5021 2.2666 1.0319 1.0319 1.0105 1.0105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.92243529
-Hartree energ DENC = -78074.21144899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79916777
PAW double counting = 82643.97691607 -82247.60347161
entropy T*S EENTRO = 0.01168327
eigenvalues EBANDS = -5279.96138659
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.34893379 eV
energy without entropy = -845.36061706 energy(sigma->0) = -845.35282821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.5587235E-02 (-0.6814293E-03)
number of electron 560.0000132 magnetization
augmentation part 41.7008627 magnetization
Broyden mixing:
rms(total) = 0.12304E-01 rms(broyden)= 0.12292E-01
rms(prec ) = 0.23693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5097
2.9585 2.5102 1.1571 1.1571 0.9324 0.9262 0.9262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.92243529
-Hartree energ DENC = -78096.33719987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95625819
PAW double counting = 82322.12018144 -81925.67721122
entropy T*S EENTRO = 0.01181701
eigenvalues EBANDS = -5258.05679839
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.34334655 eV
energy without entropy = -845.35516356 energy(sigma->0) = -845.34728556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.2480099E-03 (-0.5055720E-03)
number of electron 560.0000132 magnetization
augmentation part 41.7062148 magnetization
Broyden mixing:
rms(total) = 0.14393E-01 rms(broyden)= 0.14386E-01
rms(prec ) = 0.19529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5193
3.1591 2.5415 1.1677 1.1677 1.1646 1.1646 0.8946 0.8946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.92243529
-Hartree energ DENC = -78114.31432063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04773686
PAW double counting = 82231.78796704 -81835.29487565
entropy T*S EENTRO = 0.01204821
eigenvalues EBANDS = -5240.22126066
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.34309854 eV
energy without entropy = -845.35514676 energy(sigma->0) = -845.34711461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3475889E-02 (-0.3678995E-03)
number of electron 560.0000132 magnetization
augmentation part 41.7039060 magnetization
Broyden mixing:
rms(total) = 0.98267E-02 rms(broyden)= 0.98153E-02
rms(prec ) = 0.13133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6152
3.5294 2.4388 2.2255 1.1770 1.1770 1.0509 0.9316 1.0033 1.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.92243529
-Hartree energ DENC = -78125.69163382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08762790
PAW double counting = 82285.88459289 -81889.39548699
entropy T*S EENTRO = 0.01220946
eigenvalues EBANDS = -5228.88349016
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.34657443 eV
energy without entropy = -845.35878389 energy(sigma->0) = -845.35064425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4894861E-02 (-0.1411019E-03)
number of electron 560.0000132 magnetization
augmentation part 41.7027171 magnetization
Broyden mixing:
rms(total) = 0.41131E-02 rms(broyden)= 0.41053E-02
rms(prec ) = 0.59650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7508
5.0700 2.7878 2.4538 1.0916 1.0916 1.1108 1.1108 0.9181 0.9370 0.9370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.92243529
-Hartree energ DENC = -78136.77581910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12081498
PAW double counting = 82380.49800520 -81984.01422436
entropy T*S EENTRO = 0.01245187
eigenvalues EBANDS = -5217.83230416
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.35146929 eV
energy without entropy = -845.36392116 energy(sigma->0) = -845.35561991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2389882E-02 (-0.5139639E-04)
number of electron 560.0000132 magnetization
augmentation part 41.7009658 magnetization
Broyden mixing:
rms(total) = 0.37226E-02 rms(broyden)= 0.37207E-02
rms(prec ) = 0.44130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7384
5.5835 2.7685 2.4735 1.0263 1.0263 1.0705 1.0705 1.1205 1.1205 0.9313
0.9313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.92243529
-Hartree energ DENC = -78142.09162468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12978665
PAW double counting = 82391.39663015 -81994.91778120
entropy T*S EENTRO = 0.01262130
eigenvalues EBANDS = -5212.52309767
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.35385917 eV
energy without entropy = -845.36648047 energy(sigma->0) = -845.35806627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1073145E-02 (-0.2189667E-04)
number of electron 560.0000132 magnetization
augmentation part 41.7014696 magnetization
Broyden mixing:
rms(total) = 0.25291E-02 rms(broyden)= 0.25275E-02
rms(prec ) = 0.30427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7056
5.7363 2.7414 2.4509 1.2634 1.2634 0.9911 0.9911 1.1779 1.0411 1.0411
0.8848 0.8848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.92243529
-Hartree energ DENC = -78143.17140290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12595799
PAW double counting = 82381.46287253 -81984.98341727
entropy T*S EENTRO = 0.01266816
eigenvalues EBANDS = -5211.44121710
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.35493232 eV
energy without entropy = -845.36760048 energy(sigma->0) = -845.35915504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2526
total energy-change (2. order) :-0.8759690E-03 (-0.3048961E-05)
number of electron 560.0000132 magnetization
augmentation part 41.7016334 magnetization
Broyden mixing:
rms(total) = 0.10695E-02 rms(broyden)= 0.10690E-02
rms(prec ) = 0.15578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8871
7.2233 3.1807 2.5272 2.4008 0.9756 0.9756 1.1760 1.1760 1.0186 1.0186
0.9906 0.9906 0.8793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.92243529
-Hartree energ DENC = -78143.72797907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12196641
PAW double counting = 82370.77545409 -81974.29648716
entropy T*S EENTRO = 0.01269347
eigenvalues EBANDS = -5210.88106231
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.35580829 eV
energy without entropy = -845.36850176 energy(sigma->0) = -845.36003945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.7203430E-03 (-0.3884961E-05)
number of electron 560.0000132 magnetization
augmentation part 41.7018295 magnetization
Broyden mixing:
rms(total) = 0.74333E-03 rms(broyden)= 0.74267E-03
rms(prec ) = 0.91394E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8890
7.4107 3.3172 2.5734 2.4110 0.9901 0.9901 1.2368 1.2368 1.2738 1.0901
1.0901 1.0118 0.9071 0.9071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.92243529
-Hartree energ DENC = -78144.49599218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11845743
PAW double counting = 82367.93794807 -81971.46011962
entropy T*S EENTRO = 0.01274973
eigenvalues EBANDS = -5210.10917834
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.35652863 eV
energy without entropy = -845.36927836 energy(sigma->0) = -845.36077854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2607
total energy-change (2. order) :-0.1558314E-03 (-0.2898586E-05)
number of electron 560.0000132 magnetization
augmentation part 41.7016440 magnetization
Broyden mixing:
rms(total) = 0.54619E-03 rms(broyden)= 0.54494E-03
rms(prec ) = 0.63499E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8310
7.5828 3.4446 2.6976 2.4564 0.9859 0.9859 1.1378 1.1378 1.1409 1.1409
1.0438 1.0438 0.9368 0.8650 0.8650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.92243529
-Hartree energ DENC = -78144.57689482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12069323
PAW double counting = 82368.23403499 -81971.75607792
entropy T*S EENTRO = 0.01278637
eigenvalues EBANDS = -5210.03083260
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.35668446 eV
energy without entropy = -845.36947083 energy(sigma->0) = -845.36094659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.3507992E-04 (-0.3431704E-06)
number of electron 560.0000132 magnetization
augmentation part 41.7017793 magnetization
Broyden mixing:
rms(total) = 0.49440E-03 rms(broyden)= 0.49433E-03
rms(prec ) = 0.55763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7847
7.5563 3.4287 2.6991 2.4241 1.2810 1.1733 1.1733 1.0460 1.0460 0.8748
0.9183 0.9183 1.0078 1.0078 1.0005 1.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.92243529
-Hartree energ DENC = -78144.58353770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11968479
PAW double counting = 82367.11887846 -81970.64025152
entropy T*S EENTRO = 0.01278376
eigenvalues EBANDS = -5210.02388362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.35671954 eV
energy without entropy = -845.36950331 energy(sigma->0) = -845.36098080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2517919E-04 (-0.1774958E-06)
number of electron 560.0000132 magnetization
augmentation part 41.7018008 magnetization
Broyden mixing:
rms(total) = 0.27836E-03 rms(broyden)= 0.27825E-03
rms(prec ) = 0.33840E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9186
8.0644 4.5595 2.9313 2.4914 2.1910 1.0460 1.0460 0.9918 0.9918 1.2308
1.2308 1.1378 0.9990 0.9990 0.9589 0.8738 0.8738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.92243529
-Hartree energ DENC = -78144.58294006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12018063
PAW double counting = 82368.27141940 -81971.79243469
entropy T*S EENTRO = 0.01278415
eigenvalues EBANDS = -5210.02536043
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.35674472 eV
energy without entropy = -845.36952888 energy(sigma->0) = -845.36100611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.3112839E-04 (-0.2234598E-06)
number of electron 560.0000132 magnetization
augmentation part 41.7017679 magnetization
Broyden mixing:
rms(total) = 0.13996E-03 rms(broyden)= 0.13981E-03
rms(prec ) = 0.16783E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8732
8.1607 4.4954 2.8993 2.4941 2.2211 1.0264 1.0264 0.9879 0.9879 1.3361
1.0928 1.0928 1.1339 1.1339 0.9932 0.8973 0.8973 0.8405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.92243529
-Hartree energ DENC = -78144.61967348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12101973
PAW double counting = 82368.59723218 -81972.11777317
entropy T*S EENTRO = 0.01279731
eigenvalues EBANDS = -5209.98998470
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.35677585 eV
energy without entropy = -845.36957316 energy(sigma->0) = -845.36104162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1410721E-05 (-0.9795679E-07)
number of electron 560.0000132 magnetization
augmentation part 41.7017679 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.92243529
-Hartree energ DENC = -78144.63192461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12099588
PAW double counting = 82368.75978805 -81972.28039175
entropy T*S EENTRO = 0.01280219
eigenvalues EBANDS = -5209.97765331
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.35677726 eV
energy without entropy = -845.36957945 energy(sigma->0) = -845.36104466
--------------------------------------------------------------------------------------------------------
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 -90.1777 2 -90.2205 3 -89.9793 4 -89.9789 5 -89.9101
6 -90.1949 7 -90.1833 8 -90.0670 9 -90.1668 10 -90.0214
11 -89.9582 12 -90.2560 13 -90.1847 14 -90.1163 15 -90.3165
16 -90.1998 17 -90.9813 18 -89.9934 19 -90.2054 20 -90.1648
21 -90.2406 22 -90.1102 23 -90.0975 24 -90.3362 25 -89.9782
26 -90.3895 27 -90.1627 28 -91.0240 29 -90.5957 30 -90.2768
31 -90.5011 32 -75.4946 33 -76.1548 34 -76.0984 35 -75.8507
36 -76.5070 37 -75.9698 38 -76.0930 39 -75.6983 40 -76.0618
41 -76.0402 42 -76.0682 43 -75.5505 44 -76.0875 45 -76.0784
46 -76.0939 47 -76.5061 48 -75.5189 49 -75.8500 50 -76.0530
51 -75.9950 52 -76.4895 53 -76.0656 54 -76.1077 55 -75.9893
56 -76.0533 57 -76.1218 58 -76.0520 59 -76.1732 60 -76.0198
61 -75.9822 62 -76.3597 63 -75.5261 64 -76.3366 65 -76.0825
66 -76.6935 67 -76.5560 68 -76.2655 69 -76.0605 70 -76.3792
71 -76.0711 72 -76.1623 73 -76.0534 74 -76.3270 75 -76.1574
76 -76.5184 77 -76.1836 78 -76.0408 79 -75.5486 80 -75.9517
81 -76.0438 82 -76.3589 83 -76.5524 84 -76.0819 85 -76.1032
86 -76.7181 87 -76.0526 88 -76.3291 89 -76.0400 90 -76.2460
91 -76.0712 92 -75.7121 93 -76.0893 94 -76.2297 95 -76.0401
96 -76.2051 97 -76.0950 98 -76.1587 99 -75.9139 100 -75.4708
101 -76.0490 102 -38.9824 103 -40.7302 104 -39.0201 105 -40.7057
106 -38.9960 107 -40.7703 108 -39.0270 109 -40.7698 110 -40.2243
111 -40.0760 112 -40.4382 113 -40.0035 114 -40.0399 115 -39.8390
116 -40.3903 117 -38.8551
E-fermi : -1.8317 XC(G=0): -6.1303 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7489 2.00000
3 -21.6178 2.00000
4 -21.5587 2.00000
5 -21.5072 2.00000
6 -21.4161 2.00000
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204 -4.1902 2.00000
205 -4.1824 2.00000
206 -4.1722 2.00000
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249 -3.1975 2.00000
250 -3.1784 2.00000
251 -3.1519 2.00000
252 -3.1327 2.00000
253 -3.1139 2.00000
254 -3.0683 2.00000
255 -3.0531 2.00000
256 -3.0328 2.00000
257 -3.0286 2.00000
258 -3.0177 2.00000
259 -3.0105 2.00000
260 -2.9908 2.00000
261 -2.9624 2.00000
262 -2.9476 2.00000
263 -2.9281 2.00000
264 -2.8925 2.00000
265 -2.8547 2.00000
266 -2.8087 2.00000
267 -2.7890 2.00000
268 -2.7523 2.00000
269 -2.7421 2.00000
270 -2.6961 2.00000
271 -2.6893 2.00000
272 -2.6314 2.00000
273 -2.6104 2.00000
274 -2.5809 2.00000
275 -2.5422 2.00001
276 -2.5140 2.00002
277 -2.4792 2.00005
278 -2.4518 2.00011
279 -2.3015 2.00443
280 -1.9994 1.99846
281 2.6962 -0.00000
282 3.0855 -0.00000
283 3.6570 0.00000
284 4.0241 0.00000
285 4.3568 0.00000
286 4.3836 0.00000
287 4.4900 0.00000
288 4.6392 0.00000
289 4.7264 0.00000
290 4.8625 0.00000
291 4.9933 0.00000
292 5.0737 0.00000
293 5.0944 0.00000
294 5.2299 0.00000
295 5.2742 0.00000
296 5.3288 0.00000
297 5.3782 0.00000
298 5.4063 0.00000
299 5.5363 0.00000
300 5.5468 0.00000
301 5.6050 0.00000
302 5.7071 0.00000
303 5.7788 0.00000
304 5.8738 0.00000
305 5.9128 0.00000
306 5.9234 0.00000
307 5.9876 0.00000
308 6.0362 0.00000
309 6.0959 0.00000
310 6.1688 0.00000
311 6.2128 0.00000
312 6.2446 0.00000
313 6.2851 0.00000
314 6.3626 0.00000
315 6.3907 0.00000
316 6.4125 0.00000
317 6.4502 0.00000
318 6.4860 0.00000
319 6.5063 0.00000
320 6.5310 0.00000
321 6.6050 0.00000
322 6.6187 0.00000
323 6.6315 0.00000
324 6.6692 0.00000
325 6.6779 0.00000
326 6.7195 0.00000
327 6.7588 0.00000
328 6.7731 0.00000
329 6.8388 0.00000
330 6.8462 0.00000
331 6.8645 0.00000
332 6.9144 0.00000
333 6.9313 0.00000
334 6.9482 0.00000
335 6.9982 0.00000
336 7.0182 0.00000
337 7.0601 0.00000
338 7.0718 0.00000
339 7.1135 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1752 2.00000
2 -21.7119 2.00000
3 -21.6589 2.00000
4 -21.5889 2.00000
5 -21.5070 2.00000
6 -21.4553 2.00000
7 -21.4319 2.00000
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334 6.9900 0.00000
335 7.0058 0.00000
336 7.0381 0.00000
337 7.0561 0.00000
338 7.1093 0.00000
339 7.1596 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
19.195 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 -0.016 -2.147 -0.009
0.076 -0.042 -0.119 0.021 5.976 0.046 -0.009 -1.965
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-0.033 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57647.63330 57495.71176-68989.61112 -25.31802 365.03970 -97.62023
Hartree 67684.26279 67270.30025-56809.87715 25.75257 395.86932 -58.08940
E(xc) -2611.02445 -2609.64767 -2610.63482 0.73978 -0.12531 -0.35122
Local ************************117900.33568 20.16308 -775.97190 126.32670
n-local -802.81755 -794.86429 -782.69437 -10.61227 -4.31958 0.87979
augment 336.36454 331.89649 329.83422 -0.05616 1.38820 1.82113
Kinetic 10544.35550 10473.60515 10434.34140 -1.82055 20.96554 26.68513
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.5387158 -22.6246145 -44.7089601 8.8484387 2.8459854 -0.3481069
in kB -11.1916301 -16.2951893 -32.2012546 6.3730140 2.0497971 -0.2507211
external PRESSURE = -19.8960247 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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0.957E+02 -.156E+03 -.717E+03 -.105E+03 0.180E+03 0.692E+03 0.938E+01 -.242E+02 0.245E+02 -.841E-04 -.615E-04 0.143E-02
-.951E+02 0.425E+02 -.923E+03 0.740E+02 -.553E+02 0.951E+03 0.217E+02 0.129E+02 -.269E+02 0.573E-04 -.274E-03 0.772E-03
0.155E+03 -.929E+02 -.839E+03 -.175E+03 0.717E+02 0.833E+03 0.186E+02 0.204E+02 0.302E+01 -.220E-03 -.692E-03 0.421E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.587E-05 -.230E-04 -.517E-05
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.569E-04 -.866E-04 -.164E-04
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.180E-04 0.378E-04 0.539E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.776E-04 0.413E-04 0.296E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.139E-04 -.138E-04 0.304E-04
-.410E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.247E-04 -.782E-04 -.149E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.183E-04 0.116E-04 0.884E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.239E-04 0.370E-04 0.382E-04
-.328E+02 0.407E+02 -.275E+02 0.385E+02 -.440E+02 0.230E+02 -.567E+01 0.325E+01 0.449E+01 0.817E-04 -.341E-04 0.800E-04
0.459E+02 0.546E+02 -.962E+02 -.516E+02 -.591E+02 0.930E+02 0.578E+01 0.460E+01 0.328E+01 -.971E-04 -.350E-04 0.855E-04
0.466E+02 -.779E+02 -.145E+03 -.516E+02 0.846E+02 0.144E+03 0.498E+01 -.669E+01 0.574E+00 -.559E-04 -.133E-04 0.107E-03
-.236E+02 0.751E+02 -.161E+03 0.260E+02 -.828E+02 0.162E+03 -.237E+01 0.772E+01 -.392E+00 -.561E-04 0.349E-04 0.278E-03
0.363E+02 -.388E+01 -.195E+03 -.411E+02 0.117E+01 0.201E+03 0.495E+01 0.258E+01 -.620E+01 -.682E-04 -.538E-04 0.303E-03
-.936E+02 -.186E+02 -.149E+03 0.102E+03 0.206E+02 0.149E+03 -.812E+01 -.206E+01 -.651E-02 -.850E-04 -.100E-03 0.772E-04
-.314E+02 -.358E+02 -.183E+03 0.368E+02 0.383E+02 0.190E+03 -.494E+01 -.155E+01 -.710E+01 -.399E-04 -.141E-03 -.194E-03
0.459E+02 -.656E+02 -.120E+03 -.470E+02 0.670E+02 0.119E+03 0.161E+01 -.167E+01 0.300E+01 0.146E-04 -.837E-04 0.198E-03
-----------------------------------------------------------------------------------------------
-.119E+03 -.820E+02 0.729E+02 0.576E-12 0.455E-12 -.217E-11 0.119E+03 0.821E+02 -.729E+02 0.116E-02 -.207E-02 0.481E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.002208 0.088589 0.166825
3.61639 1.20186 7.19583 -0.062846 -0.050023 0.019676
2.95679 0.86607 14.26349 -0.108605 -0.229677 0.107542
0.95336 3.86737 3.50655 -0.010658 -0.030002 0.065989
0.88511 3.71588 10.83686 -0.057463 0.455027 -0.440145
3.39957 3.60760 5.35624 -0.008911 0.010790 0.007885
3.34569 3.38159 12.57739 0.094521 0.094773 -0.195644
1.23036 6.14443 8.94875 -0.105511 -0.198108 0.298789
3.67381 6.07690 7.18436 -0.021777 0.001884 0.132899
3.22634 5.75891 14.46446 0.137305 -0.116955 0.054177
1.08088 8.72505 3.43409 -0.001233 -0.005671 0.053351
0.83505 8.52989 10.86021 0.298920 -0.182542 0.015010
3.47900 8.48857 5.35309 -0.010827 -0.035099 0.017914
3.34923 8.17393 12.63496 0.018494 0.128979 -0.128921
6.06295 1.68164 9.06016 0.028131 -0.035126 -0.113270
8.44711 0.95776 7.22042 0.074373 -0.017194 -0.013742
7.90866 1.19571 14.45917 0.117455 0.038800 -0.052001
5.78885 3.58967 3.47989 0.043743 -0.031752 0.077720
5.82152 4.13223 10.79981 -0.259325 0.809186 -0.100368
8.22723 3.38064 5.37634 0.024958 0.041987 0.006292
8.14616 3.44211 12.55959 0.002059 0.036006 -0.038893
6.13485 6.60862 9.02305 -0.059182 -0.057149 0.201676
8.50944 5.88563 7.14719 0.064839 0.034701 0.111900
7.94061 6.39810 15.26554 -0.011752 0.036038 -0.021857
5.86005 8.46696 3.45793 0.044880 0.001788 0.097291
5.72428 9.00627 10.85230 0.395929 -0.677172 0.702796
8.32562 8.27961 5.30484 0.004408 0.004923 -0.013579
8.17505 8.33451 12.77272 -0.040155 0.242206 -0.200834
9.39772 3.77635 15.24887 0.052333 -0.133478 -0.062007
5.26850 2.16328 15.24115 -0.242355 -0.191712 -0.126317
5.53230 5.02403 16.54210 0.294650 -0.226667 0.269149
0.67119 0.16173 2.42132 -0.009558 -0.011081 -0.016612
0.76780 0.29346 10.27278 -0.104908 0.015689 -0.086247
2.91128 2.35946 6.28834 0.001694 0.029752 -0.010255
2.94588 1.83026 12.94715 -0.078221 -0.168051 -0.142272
1.47831 2.63152 2.52086 0.011273 0.027640 -0.022783
1.49556 2.70844 9.72226 -0.024279 -0.178776 -0.123802
4.04844 4.78404 6.27610 0.020918 -0.096203 -0.052930
3.48975 4.25498 13.94821 -0.143801 -0.012381 -0.150611
4.50654 3.02370 4.31286 0.048624 -0.020427 -0.034604
4.34341 3.66693 11.26079 -0.483120 -0.665220 1.260261
2.14386 4.25717 4.55451 -0.060538 0.023782 -0.026369
1.91187 3.96275 12.03591 -0.030801 0.030401 -0.034398
2.57870 0.69806 8.34730 0.043602 -0.004799 -0.060446
1.47245 0.69877 14.92241 -0.065790 -0.025875 -0.014284
0.11021 1.42344 7.87481 -0.054267 0.020152 -0.068691
8.72972 2.25274 15.42526 0.021463 0.025994 0.035544
0.46855 5.08377 2.57039 -0.004231 -0.000038 -0.009769
0.66453 5.14960 10.10374 -0.253211 0.169565 -0.466927
2.97805 7.24526 6.28421 -0.017142 0.071712 -0.053557
3.70850 6.71451 13.22629 0.079945 -0.129693 0.006163
1.58928 7.44464 2.49881 0.009587 -0.014497 -0.019154
1.37728 7.59736 9.65529 -0.030723 0.097992 -0.025356
4.08337 9.68223 6.28579 0.019448 -0.052279 -0.024456
3.64959 9.19973 13.85387 0.014973 0.111445 0.062734
4.61780 7.90053 4.34818 0.034902 0.003515 -0.019917
4.25961 8.49336 11.33067 0.200542 0.006133 -0.146092
2.24916 9.12422 4.50229 -0.043898 0.025968 -0.019610
1.80098 8.41564 12.17036 0.059517 -0.086025 0.042162
2.67365 5.63953 8.39714 0.075901 0.021785 -0.107892
0.25361 6.27231 7.66067 -0.030873 0.058811 -0.116729
8.97883 5.24301 15.90515 0.191586 0.014064 0.159089
5.41072 9.63904 2.44869 0.005131 -0.010343 -0.026563
5.58200 0.79556 10.34351 0.081447 -0.037917 0.202620
7.93904 1.91280 6.00913 -0.029981 0.045963 -0.006724
7.63992 1.95538 13.02742 -0.040165 -0.009468 0.032423
6.31234 2.32119 2.53686 -0.015571 0.012663 -0.020828
6.39338 3.17739 9.61049 0.082347 -0.079002 0.138607
8.53974 4.34863 6.64330 -0.014944 -0.109984 -0.080178
8.96915 4.18225 13.72674 0.046698 -0.014860 -0.005340
9.47558 3.22251 4.35528 0.074883 -0.024733 -0.044917
9.19630 3.19497 11.41241 1.142111 -0.313666 -1.786936
6.95325 3.96298 4.55802 -0.067034 0.016834 -0.031463
6.85804 4.25170 12.05236 -0.020136 0.009554 -0.040225
7.36775 0.96360 8.43014 -0.067409 0.019105 0.031282
6.48787 1.01838 15.27279 0.131379 -0.095091 0.064565
4.92637 1.82554 7.91693 0.045122 0.008870 0.036360
3.83637 1.44622 15.51788 -0.085727 -0.031008 -0.019277
5.37401 4.77851 2.47698 -0.008740 0.011700 -0.047810
5.70209 5.65574 10.26315 -0.188490 0.083938 -0.373922
8.02405 6.79255 5.89061 -0.035264 0.060350 -0.042610
8.12795 6.99788 13.72519 0.098144 -0.055666 0.038419
6.35244 7.18407 2.51896 0.010835 0.005618 -0.024383
6.29235 8.10836 9.62738 -0.004791 0.094959 -0.104990
8.64195 9.21814 6.59683 0.007649 -0.049899 -0.028096
8.62589 9.53961 13.91289 -0.146714 0.038550 0.115039
9.57290 8.14634 4.28435 0.085020 -0.022617 -0.032764
9.10077 8.08767 11.38626 -0.768995 0.343383 1.804383
7.05564 8.87635 4.48975 -0.082946 0.044391 -0.050748
6.73481 8.83888 12.16482 -0.005086 -0.026241 -0.016945
7.53745 6.07474 8.42896 -0.001474 -0.015689 -0.052644
6.49424 5.69881 15.34939 -0.205647 -0.269876 0.029378
5.04257 6.65376 7.83014 -0.021111 0.016893 -0.092795
4.14560 5.76085 15.84566 -0.781770 0.721691 0.388445
5.35295 3.40885 16.23386 0.187863 0.252502 0.260701
5.27368 2.62790 13.65974 -0.058205 0.105074 -0.143781
8.08090 7.59202 16.37531 0.232633 0.137389 0.150139
1.18108 3.56805 15.76746 -0.082066 0.005275 -0.022086
1.71498 6.29970 14.75015 0.208253 0.146427 0.029545
6.48834 4.92009 17.91055 0.517229 0.125618 0.101483
4.34092 5.87269 18.13411 -1.728611 -0.835208 -2.931305
0.97890 1.10553 2.51757 0.002319 -0.015911 -0.004616
1.91994 2.91559 1.70414 0.006351 -0.015626 0.008587
0.90863 5.97807 2.57133 0.006529 0.002279 0.000814
2.02044 7.69333 1.66475 -0.002005 -0.011973 0.025851
5.74587 0.83143 2.53578 0.004637 -0.012094 -0.019381
6.68857 2.58671 1.68167 0.002619 -0.010953 0.012137
5.74850 5.70069 2.54215 0.013585 0.011761 0.000636
6.74205 7.43679 1.66582 0.008858 -0.017960 0.021304
5.98489 2.21424 13.12759 0.061376 -0.070219 -0.075491
0.78618 0.14171 14.50144 0.064655 0.059704 0.017437
7.49230 8.35626 16.28027 -0.028285 0.098415 -0.006531
1.44760 2.62393 15.80120 -0.024620 0.064435 -0.018426
1.15843 5.98078 15.47867 0.069304 -0.125348 0.202572
7.42514 5.16187 17.87899 0.190869 -0.023884 -0.270140
4.88116 6.08524 18.89454 0.497139 0.943067 0.088853
3.97958 6.33212 17.16913 0.533579 -0.277574 2.008842
-----------------------------------------------------------------------------------
total drift: 0.073958 0.066410 0.025186
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.3567772609 eV
energy without entropy= -845.3695794478 energy(sigma->0) = -845.36104466
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.990 0.507 2.127
4 0.627 0.982 0.503 2.113
5 0.624 0.995 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.477 2.015
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.971 0.496 2.089
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 0.947 0.472 2.038
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 0.954 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 2.055
30 0.627 0.983 0.503 2.113
31 0.594 0.882 0.436 1.911
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 2.976 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 2.961 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 4.237
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 2.954 0.007 4.201
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 1.234 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 2.983 0.006 4.229
93 1.231 3.007 0.005 4.242
94 1.234 2.978 0.005 4.216
95 1.229 3.002 0.005 4.236
96 1.245 2.987 0.011 4.243
97 1.243 2.959 0.011 4.213
98 1.245 2.955 0.011 4.211
99 1.241 2.968 0.010 4.218
100 1.246 2.954 0.010 4.211
101 1.237 2.941 0.009 4.187
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 0.153
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 0.161
117 0.108 0.004 0.000 0.112
--------------------------------------------------
tot 108.04 239.30 16.09 363.44
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): 1052.400
User time (sec): 857.330
System time (sec): 195.071
Elapsed time (sec): 1052.680
Maximum memory used (kb): 941632.
Average memory used (kb): N/A
Minor page faults: 309961
Major page faults: 0
Voluntary context switches: 22374