iterations/neb0_image05_iter72_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 22:58:32
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 0.608- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 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 0.345 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 0.334 0.591 0.616- 39 1.61 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 1.63
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- 57 1.61 51 1.62 55 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 0.810 0.125 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 0.817 0.659 0.652- 92 1.61 97 1.65 82 1.67 62 1.69
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 0.857 0.545- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.538 0.225 0.651- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.568 0.518 0.706- 95 1.66 92 1.68 100 1.69 94 1.72 101 2.08
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 0.353 0.435 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 1.67
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 0.381 0.688 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 0.374 0.943 0.591- 3 1.62 14 1.62
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- 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 0.923 0.539 0.680- 29 1.67 24 1.69
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 0.203 0.557- 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 0.921 0.430 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 0.108 0.653- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.390 0.151 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 0.835 0.720 0.586- 28 1.65 24 1.67
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 1.72
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 0.670 0.583 0.655- 24 1.61 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.430 0.597 0.673- 10 1.63 31 1.72
95 0.551 0.351 0.695- 30 1.61 31 1.66
96 0.539 0.270 0.583- 110 0.99 30 1.66
97 0.834 0.783 0.700- 112 0.97 24 1.65
98 0.121 0.368 0.673- 113 0.98 29 1.62
99 0.180 0.650 0.631- 114 0.98 10 1.65
100 0.674 0.523 0.763- 115 0.98 31 1.69
101 0.439 0.581 0.771- 116 0.99 117 0.99 31 2.08
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 0.613 0.227 0.561- 96 0.99
111 0.079 0.015 0.619- 45 0.98
112 0.773 0.861 0.695- 97 0.97
113 0.149 0.271 0.674- 98 0.98
114 0.128 0.610 0.663- 99 0.98
115 0.773 0.528 0.755- 100 0.98
116 0.503 0.626 0.798- 101 0.99
117 0.383 0.646 0.748- 101 0.99
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
0.301276520 0.087389640 0.608199610
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342955300 0.345416420 0.536123520
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.333949820 0.591214920 0.616399670
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343941680 0.838905470 0.538958100
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.810380130 0.124863240 0.617854650
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.836110510 0.354402900 0.536156950
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.816813610 0.658625180 0.652428670
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838546050 0.856576960 0.545256560
0.964568790 0.388215880 0.650906600
0.537605710 0.224595120 0.650879350
0.567955140 0.518156880 0.705787390
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.300315390 0.184748800 0.551208350
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.353198860 0.435033450 0.594769380
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195530730 0.406181320 0.513681600
0.264636230 0.071637870 0.356300840
0.149841510 0.070786870 0.636781140
0.011309780 0.146078830 0.336132900
0.896504150 0.232250320 0.658844620
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.381465420 0.687573000 0.562617440
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374070640 0.943411830 0.591470630
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184620170 0.861784070 0.519511750
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.923373200 0.538613920 0.679977610
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.782830340 0.202552840 0.556720060
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.921328370 0.429956490 0.586074300
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703938040 0.437411310 0.514406890
0.756106810 0.098888730 0.359836870
0.664720920 0.107933130 0.652938240
0.505562790 0.187344010 0.337930610
0.390175600 0.150879070 0.661617610
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834964990 0.719560270 0.586419460
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.880698550 0.979806930 0.595063000
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690607060 0.906776960 0.519259940
0.773522520 0.623413830 0.359786520
0.669794440 0.582874070 0.654798650
0.517488120 0.682834440 0.334225970
0.430296970 0.596985250 0.673439130
0.550929610 0.350674430 0.695145960
0.538563150 0.270407260 0.582726170
0.834168430 0.782594180 0.699597150
0.120918370 0.367944130 0.673265740
0.179787400 0.650422950 0.631126830
0.674377260 0.522627810 0.762571500
0.438737610 0.581442740 0.771143180
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
0.612648390 0.226758270 0.560606210
0.078707620 0.014663920 0.618962830
0.772759400 0.860658880 0.695147470
0.148615020 0.271392880 0.673913220
0.128354260 0.610164780 0.662726790
0.772703570 0.528342980 0.755018030
0.503303490 0.626028250 0.798173260
0.383202130 0.646348450 0.747980430
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
0.30127652 0.08738964 0.60819961
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34295530 0.34541642 0.53612352
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33394982 0.59121492 0.61639967
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34394168 0.83890547 0.53895810
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81038013 0.12486324 0.61785465
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83611051 0.35440290 0.53615695
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81681361 0.65862518 0.65242867
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83854605 0.85657696 0.54525656
0.96456879 0.38821588 0.65090660
0.53760571 0.22459512 0.65087935
0.56795514 0.51815688 0.70578739
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30031539 0.18474880 0.55120835
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35319886 0.43503345 0.59476938
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19553073 0.40618132 0.51368160
0.26463623 0.07163787 0.35630084
0.14984151 0.07078687 0.63678114
0.01130978 0.14607883 0.33613290
0.89650415 0.23225032 0.65884462
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38146542 0.68757300 0.56261744
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37407064 0.94341183 0.59147063
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18462017 0.86178407 0.51951175
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92337320 0.53861392 0.67997761
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78283034 0.20255284 0.55672006
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92132837 0.42995649 0.58607430
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70393804 0.43741131 0.51440689
0.75610681 0.09888873 0.35983687
0.66472092 0.10793313 0.65293824
0.50556279 0.18734401 0.33793061
0.39017560 0.15087907 0.66161761
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83496499 0.71956027 0.58641946
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88069855 0.97980693 0.59506300
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69060706 0.90677696 0.51925994
0.77352252 0.62341383 0.35978652
0.66979444 0.58287407 0.65479865
0.51748812 0.68283444 0.33422597
0.43029697 0.59698525 0.67343913
0.55092961 0.35067443 0.69514596
0.53856315 0.27040726 0.58272617
0.83416843 0.78259418 0.69959715
0.12091837 0.36794413 0.67326574
0.17978740 0.65042295 0.63112683
0.67437726 0.52262781 0.76257150
0.43873761 0.58144274 0.77114318
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
0.61264839 0.22675827 0.56060621
0.07870762 0.01466392 0.61896283
0.77275940 0.86065888 0.69514747
0.14861502 0.27139288 0.67391322
0.12835426 0.61016478 0.66272679
0.77270357 0.52834298 0.75501803
0.50330349 0.62602825 0.79817326
0.38320213 0.64634845 0.74798043
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.93573482 0.85155262 14.24870584
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34186619 3.36584813 12.56013027
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.25411391 5.76098737 14.44081422
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35147779 8.17456335 12.62653790
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.89660331 1.21670737 14.47490103
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14732836 3.45341527 12.56091345
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.95929320 6.41785451 15.28489010
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17106105 8.34676000 12.77409621
9.39906695 3.78289976 15.24923153
5.23860207 2.18852672 15.24859313
5.53433663 5.04908645 16.53496112
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.92636926 1.80025143 12.91353284
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.44168272 4.23910515 13.93406671
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90531400 3.95796076 12.03436815
2.57870011 0.69806233 8.34730206
1.46010362 0.68976991 14.91830478
0.11020612 1.42343886 7.87481402
8.73582332 2.26312144 15.43520093
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.71712112 6.69993134 13.18082135
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.64506402 9.19290676 13.85678465
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79899801 8.39749975 12.17095504
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.99764394 5.24842639 15.93029785
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.62814934 1.97373969 13.04265942
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97771846 4.18963362 13.73036116
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85939752 4.26227578 12.05136001
7.36774671 0.96360343 8.43014304
6.47725336 1.05173496 15.29682815
4.92636561 1.82553998 7.91693019
3.80199590 1.47021394 15.50016565
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13616605 7.01162553 13.73844745
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.58180849 9.54755226 13.94094554
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.72949619 8.83592487 12.16505571
7.53745096 6.07474385 8.42896346
6.52669136 5.67971146 15.34041324
5.04256984 6.65375729 7.83013907
4.19295137 5.81721531 15.77711644
5.36843442 3.41708386 16.28565710
5.24793167 2.63493487 13.65192224
8.12840412 7.62584812 16.38993816
1.17826729 3.58536534 15.77305431
1.75190596 6.33792936 14.78583741
6.57134782 5.09265262 17.86528108
4.27519967 5.66576412 18.06609566
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
5.96984196 2.20960515 13.13370289
0.76695224 0.14288993 14.50086311
7.53001488 8.38653554 16.28569248
1.44815231 2.64453907 15.78822327
1.25072498 5.94564087 15.52615116
7.52947085 5.14834307 17.68832080
4.90435026 6.10021960 18.69934772
3.73404418 6.29822613 17.52344616
--------------------------------------------------------------------------------------------------------
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 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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) : 0.4226908E+04 (-0.2387570E+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 = 46182.14006507
-Hartree energ DENC = -76290.83717351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20745586
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00864500
eigenvalues EBANDS = -1937.67070140
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.90820743 eV
energy without entropy = 4226.89956243 energy(sigma->0) = 4226.90532576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4655376E+04 (-0.4559079E+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 = 46182.14006507
-Hartree energ DENC = -76290.83717351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20745586
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01871001
eigenvalues EBANDS = -6593.05691774
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.46794391 eV
energy without entropy = -428.48665391 energy(sigma->0) = -428.47418058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140162E+03 (-0.5117613E+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 = 46182.14006507
-Hartree energ DENC = -76290.83717351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20745586
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05503901
eigenvalues EBANDS = -7107.10945168
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.48414885 eV
energy without entropy = -942.53918785 energy(sigma->0) = -942.50249518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.1232959E+02 (-0.1228446E+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 = 46182.14006507
-Hartree energ DENC = -76290.83717351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20745586
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05860976
eigenvalues EBANDS = -7119.44261700
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.81374342 eV
energy without entropy = -954.87235318 energy(sigma->0) = -954.83328000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3933669E+00 (-0.3928614E+00)
number of electron 560.0000080 magnetization
augmentation part 51.8871349 magnetization
Broyden mixing:
rms(total) = 0.81126E+01 rms(broyden)= 0.81071E+01
rms(prec ) = 0.84248E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.14006507
-Hartree energ DENC = -76290.83717351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20745586
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05775678
eigenvalues EBANDS = -7119.83513093
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.20711033 eV
energy without entropy = -955.26486711 energy(sigma->0) = -955.22636259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080411E+03 (-0.4698407E+02)
number of electron 560.0000071 magnetization
augmentation part 42.2546021 magnetization
Broyden mixing:
rms(total) = 0.37474E+01 rms(broyden)= 0.37451E+01
rms(prec ) = 0.37813E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
1.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.14006507
-Hartree energ DENC = -77610.92881028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.94508519
PAW double counting = 45837.58183278 -45440.91425966
entropy T*S EENTRO = 0.10314307
eigenvalues EBANDS = -5751.81027575
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16604859 eV
energy without entropy = -847.26919166 energy(sigma->0) = -847.20042961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4671588E+00 (-0.1472455E+01)
number of electron 560.0000069 magnetization
augmentation part 41.5627942 magnetization
Broyden mixing:
rms(total) = 0.14675E+01 rms(broyden)= 0.14672E+01
rms(prec ) = 0.14981E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
1.2745 1.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.14006507
-Hartree energ DENC = -77829.44925805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.08537241
PAW double counting = 65348.99997959 -64952.01158785
entropy T*S EENTRO = 0.08222580
eigenvalues EBANDS = -5544.26285775
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69888979 eV
energy without entropy = -846.78111560 energy(sigma->0) = -846.72629839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.4060199E+00 (-0.1359626E+00)
number of electron 560.0000068 magnetization
augmentation part 41.7731779 magnetization
Broyden mixing:
rms(total) = 0.62121E+00 rms(broyden)= 0.62116E+00
rms(prec ) = 0.63997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
1.0538 1.0538 2.3086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.14006507
-Hartree energ DENC = -77940.37096746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.95603072
PAW double counting = 75249.61793837 -74852.64728892
entropy T*S EENTRO = 0.03606083
eigenvalues EBANDS = -5436.74187949
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29286989 eV
energy without entropy = -846.32893072 energy(sigma->0) = -846.30489016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.8971649E-01 (-0.6894292E-01)
number of electron 560.0000068 magnetization
augmentation part 41.7307953 magnetization
Broyden mixing:
rms(total) = 0.12740E+00 rms(broyden)= 0.12734E+00
rms(prec ) = 0.14210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4451
2.4527 1.2808 0.9866 1.0603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.14006507
-Hartree energ DENC = -78062.43013646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.09467507
PAW double counting = 82454.45084354 -82057.97580989
entropy T*S EENTRO = 0.04087617
eigenvalues EBANDS = -5319.24083788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20315340 eV
energy without entropy = -846.24402956 energy(sigma->0) = -846.21677879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.2000668E-01 (-0.1856850E-01)
number of electron 560.0000067 magnetization
augmentation part 41.6670980 magnetization
Broyden mixing:
rms(total) = 0.83344E-01 rms(broyden)= 0.83205E-01
rms(prec ) = 0.94865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3466
2.5354 1.3886 0.8889 0.8889 1.0312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.14006507
-Hartree energ DENC = -78104.61466963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33965795
PAW double counting = 82787.70681741 -82391.29296055
entropy T*S EENTRO = 0.06594003
eigenvalues EBANDS = -5278.24516799
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18314672 eV
energy without entropy = -846.24908675 energy(sigma->0) = -846.20512673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.9042694E-02 (-0.3188417E-02)
number of electron 560.0000068 magnetization
augmentation part 41.6823644 magnetization
Broyden mixing:
rms(total) = 0.60861E-01 rms(broyden)= 0.60680E-01
rms(prec ) = 0.73148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2846
2.5360 1.6428 0.9961 0.9930 0.9930 0.5466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.14006507
-Hartree energ DENC = -78118.46061331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51642657
PAW double counting = 82721.02414635 -82324.53420232
entropy T*S EENTRO = 0.07423926
eigenvalues EBANDS = -5264.65133664
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17410403 eV
energy without entropy = -846.24834329 energy(sigma->0) = -846.19885045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.9797723E-02 (-0.7994248E-03)
number of electron 560.0000066 magnetization
augmentation part 41.6801363 magnetization
Broyden mixing:
rms(total) = 0.58332E-01 rms(broyden)= 0.57973E-01
rms(prec ) = 0.73521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2459
2.4805 2.0375 0.9838 0.9838 0.9579 0.9579 0.3198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.14006507
-Hartree energ DENC = -78131.42707466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61691944
PAW double counting = 82479.75438608 -82083.21520509
entropy T*S EENTRO = 0.09506739
eigenvalues EBANDS = -5251.84563553
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16430630 eV
energy without entropy = -846.25937369 energy(sigma->0) = -846.19599543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) : 0.1774394E-01 (-0.8052730E-03)
number of electron 560.0000066 magnetization
augmentation part 41.6783188 magnetization
Broyden mixing:
rms(total) = 0.45108E-01 rms(broyden)= 0.44919E-01
rms(prec ) = 0.63343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1910
2.4108 2.4108 1.0220 1.0220 0.9719 0.9719 0.3594 0.3594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.14006507
-Hartree energ DENC = -78139.19245999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69446031
PAW double counting = 82309.76648960 -81913.20319608
entropy T*S EENTRO = 0.11893710
eigenvalues EBANDS = -5244.18802938
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14656237 eV
energy without entropy = -846.26549947 energy(sigma->0) = -846.18620807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.3832528E-02 (-0.4095965E-02)
number of electron 560.0000067 magnetization
augmentation part 41.6767241 magnetization
Broyden mixing:
rms(total) = 0.62910E-01 rms(broyden)= 0.62558E-01
rms(prec ) = 0.72505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0732
2.5351 1.9609 1.1112 1.1112 1.0184 0.9355 0.3762 0.3762 0.2339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.14006507
-Hartree energ DENC = -78144.63290880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73252973
PAW double counting = 82244.96952483 -81848.39193460
entropy T*S EENTRO = 0.12575942
eigenvalues EBANDS = -5238.80293648
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14272984 eV
energy without entropy = -846.26848926 energy(sigma->0) = -846.18464965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.2315332E-02 (-0.1896933E-02)
number of electron 560.0000067 magnetization
augmentation part 41.6784025 magnetization
Broyden mixing:
rms(total) = 0.29258E-01 rms(broyden)= 0.28748E-01
rms(prec ) = 0.44913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0949
2.5108 2.3393 1.1711 1.1711 1.0238 1.0238 0.7564 0.3499 0.3499 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.14006507
-Hartree energ DENC = -78147.98847282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75773983
PAW double counting = 82303.54040369 -81906.96242034
entropy T*S EENTRO = 0.12714719
eigenvalues EBANDS = -5235.47204812
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14041451 eV
energy without entropy = -846.26756170 energy(sigma->0) = -846.18279690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) :-0.2544346E-04 (-0.1292905E-02)
number of electron 560.0000068 magnetization
augmentation part 41.6807215 magnetization
Broyden mixing:
rms(total) = 0.57100E-01 rms(broyden)= 0.56719E-01
rms(prec ) = 0.70611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0301
2.5434 2.3446 1.1038 1.1038 1.0235 1.0235 0.6266 0.6266 0.3683 0.3683
0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.14006507
-Hartree energ DENC = -78156.16632394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79476991
PAW double counting = 82250.17386342 -81853.57562129
entropy T*S EENTRO = 0.13060022
eigenvalues EBANDS = -5227.35496434
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14043995 eV
energy without entropy = -846.27104017 energy(sigma->0) = -846.18397336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.2525044E-02 (-0.7951508E-03)
number of electron 560.0000067 magnetization
augmentation part 41.6782905 magnetization
Broyden mixing:
rms(total) = 0.38558E-01 rms(broyden)= 0.38490E-01
rms(prec ) = 0.47281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0733
2.7718 2.5202 1.2453 1.2453 1.0511 1.0511 0.8625 0.8625 0.3713 0.3385
0.3385 0.2216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.14006507
-Hartree energ DENC = -78160.54485212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82882648
PAW double counting = 82220.78179920 -81824.17925595
entropy T*S EENTRO = 0.13169907
eigenvalues EBANDS = -5223.01336764
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13791491 eV
energy without entropy = -846.26961398 energy(sigma->0) = -846.18181460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3001733E-03 (-0.4537198E-03)
number of electron 560.0000067 magnetization
augmentation part 41.6786575 magnetization
Broyden mixing:
rms(total) = 0.20774E-01 rms(broyden)= 0.20695E-01
rms(prec ) = 0.26151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0759
2.8933 2.5342 1.3615 1.3615 1.0982 1.0982 0.8280 0.7172 0.7172 0.4785
0.3410 0.3410 0.2168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.14006507
-Hartree energ DENC = -78173.07993197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88453000
PAW double counting = 82159.91334679 -81763.28997501
entropy T*S EENTRO = 0.13506894
eigenvalues EBANDS = -5210.55788955
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13761473 eV
energy without entropy = -846.27268367 energy(sigma->0) = -846.18263771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1845420E-02 (-0.3268798E-03)
number of electron 560.0000067 magnetization
augmentation part 41.6798758 magnetization
Broyden mixing:
rms(total) = 0.14029E-01 rms(broyden)= 0.13986E-01
rms(prec ) = 0.18908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0947
2.9936 2.5194 1.4047 1.4047 1.1946 1.1946 0.9261 0.8808 0.8808 0.5133
0.5133 0.3412 0.3412 0.2173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.14006507
-Hartree energ DENC = -78180.14000681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89474664
PAW double counting = 82163.85061510 -81767.22055484
entropy T*S EENTRO = 0.13701482
eigenvalues EBANDS = -5203.51851114
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13946015 eV
energy without entropy = -846.27647498 energy(sigma->0) = -846.18513176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2584805E-02 (-0.2053166E-03)
number of electron 560.0000067 magnetization
augmentation part 41.6804523 magnetization
Broyden mixing:
rms(total) = 0.18207E-01 rms(broyden)= 0.18185E-01
rms(prec ) = 0.23553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1216
3.1810 2.5506 1.6316 1.6316 1.2003 1.2003 0.8703 0.8703 0.8135 0.7614
0.7614 0.4513 0.3412 0.3412 0.2173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.14006507
-Hartree energ DENC = -78185.80417543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90124827
PAW double counting = 82180.48645557 -81783.85451279
entropy T*S EENTRO = 0.13800384
eigenvalues EBANDS = -5197.86630049
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14204496 eV
energy without entropy = -846.28004880 energy(sigma->0) = -846.18804624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) :-0.1795834E-02 (-0.8992364E-04)
number of electron 560.0000067 magnetization
augmentation part 41.6795794 magnetization
Broyden mixing:
rms(total) = 0.78345E-02 rms(broyden)= 0.77552E-02
rms(prec ) = 0.98266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
3.7596 2.6238 2.3269 1.3189 1.3189 1.0316 1.0316 0.9257 0.9257 0.7623
0.7623 0.5632 0.4529 0.3414 0.3414 0.2173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.14006507
-Hartree energ DENC = -78190.96227142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91465668
PAW double counting = 82193.36346423 -81796.73298953
entropy T*S EENTRO = 0.13873580
eigenvalues EBANDS = -5192.72267262
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14384079 eV
energy without entropy = -846.28257659 energy(sigma->0) = -846.19008606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1846981E-02 (-0.7372760E-04)
number of electron 560.0000067 magnetization
augmentation part 41.6790225 magnetization
Broyden mixing:
rms(total) = 0.66508E-02 rms(broyden)= 0.65828E-02
rms(prec ) = 0.78421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1938
4.3528 2.6283 2.2794 1.4732 1.4732 1.0252 1.0252 0.9866 0.9866 0.7916
0.7916 0.5686 0.5686 0.4431 0.3413 0.3413 0.2173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.14006507
-Hartree energ DENC = -78195.00410939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92491920
PAW double counting = 82207.00562163 -81810.37613333
entropy T*S EENTRO = 0.13971908
eigenvalues EBANDS = -5188.69294103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14568777 eV
energy without entropy = -846.28540685 energy(sigma->0) = -846.19226080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1244458E-02 (-0.3256435E-04)
number of electron 560.0000067 magnetization
augmentation part 41.6788851 magnetization
Broyden mixing:
rms(total) = 0.66416E-02 rms(broyden)= 0.65880E-02
rms(prec ) = 0.93007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1997
4.6868 2.6661 2.2612 1.5879 1.5879 1.0735 1.0370 1.0370 0.8836 0.8117
0.8117 0.6516 0.6516 0.4732 0.4732 0.3414 0.3414 0.2173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.14006507
-Hartree energ DENC = -78197.43686733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93130198
PAW double counting = 82209.28469029 -81812.65518993
entropy T*S EENTRO = 0.14012430
eigenvalues EBANDS = -5186.26822760
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14693223 eV
energy without entropy = -846.28705653 energy(sigma->0) = -846.19364033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.7316728E-03 (-0.1897976E-04)
number of electron 560.0000067 magnetization
augmentation part 41.6783592 magnetization
Broyden mixing:
rms(total) = 0.66540E-02 rms(broyden)= 0.66505E-02
rms(prec ) = 0.89869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2371
5.2970 2.7068 2.3914 1.5053 1.5053 1.3117 1.0811 1.0811 0.9433 0.9433
0.7386 0.7386 0.6961 0.6961 0.5103 0.4594 0.3413 0.3413 0.2173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.14006507
-Hartree energ DENC = -78198.61792732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93462074
PAW double counting = 82212.73116142 -81816.10316110
entropy T*S EENTRO = 0.13998525
eigenvalues EBANDS = -5185.08957895
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14766391 eV
energy without entropy = -846.28764916 energy(sigma->0) = -846.19432566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2913
total energy-change (2. order) :-0.5288903E-03 (-0.1079294E-04)
number of electron 560.0000067 magnetization
augmentation part 41.6783484 magnetization
Broyden mixing:
rms(total) = 0.17335E-02 rms(broyden)= 0.16264E-02
rms(prec ) = 0.19940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3040
6.2082 2.6319 2.6319 1.8127 1.8127 1.1917 1.1917 1.0619 1.0619 0.8589
0.8589 0.7253 0.7253 0.7191 0.7191 0.5092 0.4592 0.3413 0.3413 0.2173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.14006507
-Hartree energ DENC = -78199.66894274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93427644
PAW double counting = 82217.97222048 -81821.34495823
entropy T*S EENTRO = 0.13987426
eigenvalues EBANDS = -5184.03789907
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14819280 eV
energy without entropy = -846.28806705 energy(sigma->0) = -846.19481755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2796
total energy-change (2. order) :-0.3855445E-03 (-0.5471254E-05)
number of electron 560.0000067 magnetization
augmentation part 41.6785670 magnetization
Broyden mixing:
rms(total) = 0.12516E-02 rms(broyden)= 0.12478E-02
rms(prec ) = 0.16300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3317
6.7472 2.9425 2.5172 1.7238 1.7238 1.3000 1.3000 1.1593 1.1593 0.9304
0.8668 0.8668 0.7390 0.7390 0.6924 0.6924 0.5067 0.4588 0.3413 0.3413
0.2173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.14006507
-Hartree energ DENC = -78200.46085527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93473195
PAW double counting = 82220.68750757 -81824.06049695
entropy T*S EENTRO = 0.14000032
eigenvalues EBANDS = -5183.24670202
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14857834 eV
energy without entropy = -846.28857866 energy(sigma->0) = -846.19524511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1720867E-03 (-0.1716537E-05)
number of electron 560.0000067 magnetization
augmentation part 41.6784991 magnetization
Broyden mixing:
rms(total) = 0.10267E-02 rms(broyden)= 0.10084E-02
rms(prec ) = 0.12801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3815
7.3865 3.1512 2.5363 1.9497 1.9497 1.4829 1.2073 1.2073 1.1433 0.9671
0.9671 0.8352 0.8352 0.7350 0.7350 0.7175 0.7175 0.3413 0.3413 0.5102
0.4583 0.2173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.14006507
-Hartree energ DENC = -78200.65545371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93490643
PAW double counting = 82220.17990108 -81823.55373150
entropy T*S EENTRO = 0.13995623
eigenvalues EBANDS = -5183.05156502
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14875043 eV
energy without entropy = -846.28870665 energy(sigma->0) = -846.19540250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1103194E-03 (-0.1364646E-05)
number of electron 560.0000067 magnetization
augmentation part 41.6783642 magnetization
Broyden mixing:
rms(total) = 0.78685E-03 rms(broyden)= 0.78567E-03
rms(prec ) = 0.10333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3855
7.4229 3.3336 2.4461 2.0870 2.0870 1.6575 1.2591 1.2591 0.9932 0.9932
0.9792 0.9792 0.8343 0.8343 0.7386 0.7386 0.6780 0.6780 0.3413 0.3413
0.5094 0.4585 0.2173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.14006507
-Hartree energ DENC = -78200.91412794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93598935
PAW double counting = 82220.21852884 -81823.59275006
entropy T*S EENTRO = 0.13999974
eigenvalues EBANDS = -5182.79373674
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14886075 eV
energy without entropy = -846.28886048 energy(sigma->0) = -846.19552733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2325393E-04 (-0.5224373E-06)
number of electron 560.0000067 magnetization
augmentation part 41.6783835 magnetization
Broyden mixing:
rms(total) = 0.61940E-03 rms(broyden)= 0.61898E-03
rms(prec ) = 0.77825E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
7.5134 3.5405 2.4879 2.2640 2.2640 1.3319 1.3319 1.2786 1.1049 1.1049
0.9848 0.8615 0.8615 0.7324 0.7324 0.7650 0.7289 0.7289 0.3413 0.3413
0.2173 0.4584 0.5096 0.6147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.14006507
-Hartree energ DENC = -78200.92639398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93545181
PAW double counting = 82219.90914069 -81823.28319050
entropy T*S EENTRO = 0.13999879
eigenvalues EBANDS = -5182.78112688
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14888400 eV
energy without entropy = -846.28888279 energy(sigma->0) = -846.19555026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1029673E-04 (-0.1798942E-06)
number of electron 560.0000067 magnetization
augmentation part 41.6784496 magnetization
Broyden mixing:
rms(total) = 0.54313E-03 rms(broyden)= 0.54272E-03
rms(prec ) = 0.65112E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4123
7.7429 3.8020 2.3903 2.3903 2.2918 1.3954 1.3954 1.2629 1.2629 1.1066
1.1066 0.9428 0.9428 0.9198 0.8290 0.8290 0.7292 0.7292 0.6851 0.6851
0.3413 0.3413 0.5095 0.4585 0.2173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.14006507
-Hartree energ DENC = -78200.91045311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93496051
PAW double counting = 82220.20960760 -81823.58356721
entropy T*S EENTRO = 0.13998091
eigenvalues EBANDS = -5182.79665906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14889430 eV
energy without entropy = -846.28887521 energy(sigma->0) = -846.19555460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1014627E-04 (-0.1419921E-06)
number of electron 560.0000067 magnetization
augmentation part 41.6784430 magnetization
Broyden mixing:
rms(total) = 0.19886E-03 rms(broyden)= 0.19156E-03
rms(prec ) = 0.23929E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4302
7.9482 4.0064 2.6854 2.4002 2.0045 2.0045 1.3410 1.3410 1.0768 1.0768
1.0926 1.0926 0.9522 0.9522 0.8498 0.8498 0.7319 0.7319 0.8208 0.6793
0.6793 0.3413 0.3413 0.5094 0.4585 0.2173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.14006507
-Hartree energ DENC = -78200.90341110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93530884
PAW double counting = 82219.84022276 -81823.21415201
entropy T*S EENTRO = 0.13995123
eigenvalues EBANDS = -5182.80406022
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14890444 eV
energy without entropy = -846.28885567 energy(sigma->0) = -846.19555485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4720634E-05 (-0.9880864E-07)
number of electron 560.0000067 magnetization
augmentation part 41.6784430 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.14006507
-Hartree energ DENC = -78200.89018091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93532997
PAW double counting = 82219.68750826 -81823.06137510
entropy T*S EENTRO = 0.13991743
eigenvalues EBANDS = -5182.81734488
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14890916 eV
energy without entropy = -846.28882659 energy(sigma->0) = -846.19554831
--------------------------------------------------------------------------------------------------------
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 -90.0607 2 -90.0645 3 -90.0949 4 -89.8343 5 -89.8617
6 -90.0336 7 -90.2337 8 -89.9498 9 -89.9975 10 -89.8528
11 -89.8352 12 -90.2080 13 -90.0307 14 -90.1032 15 -90.2010
16 -90.0206 17 -91.0100 18 -89.8381 19 -90.1755 20 -89.9934
21 -90.2882 22 -89.9699 23 -89.9151 24 -90.4304 25 -89.8392
26 -90.3368 27 -90.0036 28 -91.0592 29 -90.6489 30 -90.4564
31 -90.5467 32 -75.3847 33 -76.0903 34 -75.9281 35 -75.9462
36 -76.3856 37 -75.8873 38 -75.9133 39 -75.6808 40 -75.9041
41 -76.0856 42 -75.9257 43 -75.5887 44 -75.9349 45 -76.2168
46 -75.9088 47 -76.6040 48 -75.3623 49 -75.8128 50 -75.8736
51 -75.9562 52 -76.3751 53 -75.9703 54 -75.9403 55 -76.1076
56 -75.9087 57 -76.1080 58 -75.9210 59 -76.1550 60 -75.8565
61 -75.8041 62 -76.4369 63 -75.3729 64 -76.2666 65 -75.8819
66 -76.7473 67 -76.4172 68 -76.1863 69 -75.8626 70 -76.4540
71 -75.9176 72 -76.1668 73 -75.9128 74 -76.3205 75 -75.9868
76 -76.5358 77 -76.0332 78 -76.1699 79 -75.3669 80 -75.8461
81 -75.8469 82 -76.3307 83 -76.4216 84 -75.9718 85 -75.9083
86 -76.7415 87 -75.9242 88 -76.3156 89 -75.9224 90 -76.2569
91 -75.8826 92 -75.7737 93 -75.9098 94 -75.7865 95 -76.1477
96 -76.3390 97 -76.1636 98 -76.2707 99 -75.8898 100 -75.5111
101 -77.6915 102 -38.8686 103 -40.6197 104 -38.8792 105 -40.6042
106 -38.8509 107 -40.6444 108 -38.8656 109 -40.6514 110 -40.2524
111 -40.2181 112 -40.4566 113 -40.1519 114 -39.9821 115 -39.7900
116 -40.9505 117 -40.8528
E-fermi : -2.2148 XC(G=0): -6.1296 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.3406 2.00000
2 -22.2261 2.00000
3 -21.6698 2.00000
4 -21.6229 2.00000
5 -21.4972 2.00000
6 -21.4500 2.00000
7 -21.3723 2.00000
8 -21.3271 2.00000
9 -21.2635 2.00000
10 -21.2359 2.00000
11 -21.2239 2.00000
12 -21.1943 2.00000
13 -21.1840 2.00000
14 -21.1564 2.00000
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160 -5.2101 2.00000
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162 -5.1698 2.00000
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165 -5.0784 2.00000
166 -5.0478 2.00000
167 -5.0275 2.00000
168 -4.9878 2.00000
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170 -4.8943 2.00000
171 -4.8799 2.00000
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175 -4.7959 2.00000
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186 -4.5282 2.00000
187 -4.5176 2.00000
188 -4.4875 2.00000
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190 -4.4696 2.00000
191 -4.4530 2.00000
192 -4.4517 2.00000
193 -4.4103 2.00000
194 -4.3794 2.00000
195 -4.3620 2.00000
196 -4.3311 2.00000
197 -4.3274 2.00000
198 -4.3105 2.00000
199 -4.2533 2.00000
200 -4.2471 2.00000
201 -4.2317 2.00000
202 -4.2060 2.00000
203 -4.1747 2.00000
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205 -4.1094 2.00000
206 -4.0966 2.00000
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208 -4.0607 2.00000
209 -4.0436 2.00000
210 -4.0313 2.00000
211 -4.0069 2.00000
212 -3.9719 2.00000
213 -3.9607 2.00000
214 -3.9396 2.00000
215 -3.9096 2.00000
216 -3.8541 2.00000
217 -3.8360 2.00000
218 -3.8153 2.00000
219 -3.7800 2.00000
220 -3.7518 2.00000
221 -3.7421 2.00000
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224 -3.6782 2.00000
225 -3.6661 2.00000
226 -3.6313 2.00000
227 -3.6071 2.00000
228 -3.5851 2.00000
229 -3.5682 2.00000
230 -3.5488 2.00000
231 -3.5410 2.00000
232 -3.5181 2.00000
233 -3.5025 2.00000
234 -3.4931 2.00000
235 -3.4727 2.00000
236 -3.4459 2.00000
237 -3.4100 2.00000
238 -3.3546 2.00000
239 -3.3458 2.00000
240 -3.3421 2.00000
241 -3.3058 2.00000
242 -3.3026 2.00000
243 -3.2800 2.00000
244 -3.2533 2.00000
245 -3.2109 2.00000
246 -3.2100 2.00000
247 -3.1873 2.00000
248 -3.1542 2.00000
249 -3.1358 2.00000
250 -3.1051 2.00000
251 -3.0961 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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 57755.07837 57508.07791-69081.20467 1.63825 339.06922 -126.37780
Hartree 67787.32488 67309.65649-56896.15563 50.87260 369.59538 -71.93467
E(xc) -2610.68394 -2609.27719 -2610.77558 0.67341 -0.20502 -0.46002
Local ************************118066.41312 -36.37106 -725.17094 167.42204
n-local -801.79674 -796.76878 -782.66058 -9.69183 -3.45114 1.37967
augment 335.59293 331.55836 330.48018 0.18918 1.38283 1.78270
Kinetic 10533.88333 10467.15343 10448.84180 2.05079 19.67763 27.26308
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.1479709 -25.8250411 -41.4641674 9.3613485 0.8979620 -0.9250133
in kB -13.7911659 -18.6002698 -29.8642198 6.7424330 0.6467496 -0.6662331
external PRESSURE = -20.7518852 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
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.106E+03 -.851E+02 0.801E+02 0.611E-12 -.128E-12 0.121E-11 0.107E+03 0.851E+02 -.801E+02 0.109E-02 -.266E-02 0.397E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.015028 0.082056 -0.004379
3.61639 1.20186 7.19583 -0.071512 -0.049814 -0.012608
2.93573 0.85155 14.24871 0.035186 0.059004 0.068204
0.95336 3.86737 3.50655 -0.037571 0.008130 0.090226
0.88511 3.71588 10.83686 -0.182199 0.409899 -0.758271
3.39957 3.60760 5.35624 0.012752 0.015126 0.044443
3.34187 3.36585 12.56013 -0.026185 -0.010430 0.003754
1.23036 6.14443 8.94875 -0.077708 -0.162112 0.116193
3.67381 6.07690 7.18436 -0.011384 0.008394 0.113975
3.25411 5.76099 14.44081 0.052389 0.017603 0.043598
1.08088 8.72505 3.43409 -0.000399 -0.004745 0.092464
0.83505 8.52989 10.86021 0.335916 -0.214428 -0.099568
3.47900 8.48857 5.35309 -0.000381 -0.054786 0.074258
3.35148 8.17456 12.62654 -0.057199 -0.140214 -0.101339
6.06295 1.68164 9.06016 0.068643 -0.077750 -0.260123
8.44711 0.95776 7.22042 0.083385 -0.009301 -0.058121
7.89660 1.21671 14.47490 -0.059946 -0.011076 -0.028404
5.78885 3.58967 3.47989 0.010775 0.015481 0.064362
5.82152 4.13223 10.79981 -0.177427 0.910845 -0.253902
8.22723 3.38064 5.37634 0.034669 0.025224 0.083515
8.14733 3.45342 12.56091 0.004158 0.051115 -0.084909
6.13485 6.60862 9.02305 -0.031718 -0.089294 0.073999
8.50944 5.88563 7.14719 0.046427 0.036509 0.082429
7.95929 6.41785 15.28489 0.120274 0.081458 -0.116038
5.86005 8.46696 3.45793 0.007100 0.021940 0.087815
5.72428 9.00627 10.85230 0.376667 -0.683188 0.495321
8.32562 8.27961 5.30484 0.008986 -0.023751 0.094933
8.17106 8.34676 12.77410 -0.023009 0.051878 -0.091202
9.39907 3.78290 15.24923 -0.002259 0.058588 0.024740
5.23860 2.18853 15.24859 0.035008 -0.027135 -0.002177
5.53434 5.04909 16.53496 -0.046972 0.097657 -0.196363
0.67119 0.16173 2.42132 -0.004399 -0.012897 -0.037834
0.76780 0.29346 10.27278 -0.097043 -0.025438 0.006833
2.91128 2.35946 6.28834 0.000782 0.028638 -0.006258
2.92637 1.80025 12.91353 0.023546 0.042763 -0.081684
1.47831 2.63152 2.52086 0.015136 0.002577 -0.046873
1.49556 2.70844 9.72226 -0.031047 -0.140213 -0.056368
4.04844 4.78404 6.27610 0.015569 -0.106639 -0.058097
3.44168 4.23911 13.93407 0.017995 0.020105 0.038822
4.50654 3.02370 4.31286 0.055853 -0.025526 -0.040500
4.34341 3.66693 11.26079 -0.486745 -0.694566 1.185330
2.14386 4.25717 4.55451 -0.070555 0.019058 -0.046696
1.90531 3.95796 12.03437 0.056427 -0.036158 0.023355
2.57870 0.69806 8.34730 0.034107 -0.002918 -0.017810
1.46010 0.68977 14.91830 -0.105206 0.015027 0.020637
0.11021 1.42344 7.87481 -0.025074 0.020916 -0.015011
8.73582 2.26312 15.43520 -0.001525 -0.002963 0.047442
0.46855 5.08377 2.57039 0.015601 -0.002395 -0.022213
0.66453 5.14960 10.10374 -0.267213 0.133397 -0.382586
2.97805 7.24526 6.28421 -0.020162 0.084648 -0.063310
3.71712 6.69993 13.18082 -0.015494 -0.064272 0.046099
1.58928 7.44464 2.49881 0.011202 -0.014784 -0.040667
1.37728 7.59736 9.65529 -0.048525 0.122971 0.031528
4.08337 9.68223 6.28579 0.018670 -0.051320 -0.027155
3.64506 9.19291 13.85678 0.051112 -0.006039 0.057099
4.61780 7.90053 4.34818 0.052016 0.008547 -0.036042
4.25961 8.49336 11.33067 0.291062 0.148350 -0.289534
2.24916 9.12422 4.50229 -0.064030 0.025751 -0.046551
1.79900 8.39750 12.17096 0.046662 0.038597 0.069389
2.67365 5.63953 8.39714 0.049068 0.020160 -0.060643
0.25361 6.27231 7.66067 -0.002577 0.048218 -0.065200
8.99764 5.24843 15.93030 -0.030894 0.090382 0.038464
5.41072 9.63904 2.44869 0.023701 -0.014563 -0.032384
5.58200 0.79556 10.34351 0.071707 -0.052505 0.275677
7.93904 1.91280 6.00913 -0.027888 0.052652 -0.012471
7.62815 1.97374 13.04266 -0.020475 0.017462 0.037356
6.31234 2.32119 2.53686 -0.010353 -0.007907 -0.036231
6.39338 3.17739 9.61049 0.068523 -0.046347 0.227465
8.53974 4.34863 6.64330 -0.021309 -0.112405 -0.087622
8.97772 4.18963 13.73036 -0.009857 0.007703 -0.077978
9.47558 3.22251 4.35528 0.090892 -0.020683 -0.075783
9.19630 3.19497 11.41241 1.010087 -0.319899 -1.633346
6.95325 3.96298 4.55802 -0.068979 0.016851 -0.048864
6.85940 4.26228 12.05136 0.011628 -0.035022 0.018219
7.36775 0.96360 8.43014 -0.112559 0.031434 0.089969
6.47725 1.05173 15.29683 -0.073244 0.057288 -0.008431
4.92637 1.82554 7.91693 0.058086 0.019190 0.077242
3.80200 1.47021 15.50017 -0.009872 0.000498 0.025063
5.37401 4.77851 2.47698 0.012549 0.010025 -0.047798
5.70209 5.65574 10.26315 -0.218901 0.032740 -0.321605
8.02405 6.79255 5.89061 -0.025894 0.079496 -0.063818
8.13617 7.01163 13.73845 0.121051 -0.005822 0.026788
6.35244 7.18407 2.51896 0.015943 0.002202 -0.036647
6.29235 8.10836 9.62738 -0.022639 0.140868 -0.029644
8.64195 9.21814 6.59683 0.001053 -0.055777 -0.042461
8.58181 9.54755 13.94095 0.063875 -0.001438 -0.021320
9.57290 8.14634 4.28435 0.098758 -0.007027 -0.072857
9.10077 8.08767 11.38626 -0.887922 0.431226 1.962923
7.05564 8.87635 4.48975 -0.086106 0.048420 -0.072437
6.72950 8.83592 12.16506 0.029355 0.009599 0.032740
7.53745 6.07474 8.42896 -0.029473 -0.007856 -0.003179
6.52669 5.67971 15.34041 0.051458 -0.163380 -0.209153
5.04257 6.65376 7.83014 -0.017043 0.023048 -0.066061
4.19295 5.81722 15.77712 -0.206736 0.144847 0.095109
5.36843 3.41708 16.28566 0.053876 -0.009224 -0.099677
5.24793 2.63493 13.65192 0.023841 0.008821 0.000572
8.12840 7.62585 16.38994 -0.026326 -0.038283 -0.078654
1.17827 3.58537 15.77305 0.035535 0.001874 0.009700
1.75191 6.33793 14.78584 0.184111 -0.118482 0.150301
6.57135 5.09265 17.86528 -0.181411 0.323976 -0.006911
4.27520 5.66576 18.06610 0.303887 -0.093554 0.373317
0.97890 1.10553 2.51757 -0.001072 -0.007741 0.007002
1.91994 2.91559 1.70414 0.005543 -0.010091 0.023563
0.90863 5.97807 2.57133 -0.004130 -0.014989 0.012601
2.02044 7.69333 1.66475 -0.000668 -0.009570 0.041129
5.74587 0.83143 2.53578 0.000713 -0.018248 -0.010919
6.68857 2.58671 1.68167 0.000044 -0.003876 0.027402
5.74850 5.70069 2.54215 0.005018 -0.012580 0.008744
6.74205 7.43679 1.66582 0.007654 -0.014154 0.034990
5.96984 2.20961 13.13370 -0.023601 0.052789 0.016076
0.76695 0.14289 14.50086 -0.028201 -0.016993 -0.017929
7.53001 8.38654 16.28569 0.094914 -0.030698 0.005155
1.44815 2.64454 15.78822 0.078110 -0.035893 0.008380
1.25072 5.94564 15.52615 0.096775 0.022333 -0.044018
7.52947 5.14834 17.68832 -0.222075 -0.020017 -0.099647
4.90435 6.10022 18.69935 -0.520321 -0.158717 -0.411087
3.73404 6.29823 17.52345 0.342613 -0.148462 0.470656
-----------------------------------------------------------------------------------
total drift: 0.069528 0.021818 0.038275
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1489091639 eV
energy without entropy= -846.2888265937 energy(sigma->0) = -846.19554831
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.988 0.505 2.125
4 0.627 0.982 0.504 2.113
5 0.625 1.000 0.533 2.157
6 0.619 0.975 0.509 2.103
7 0.606 0.929 0.475 2.010
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.976 0.501 2.101
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.974 0.508 2.102
14 0.625 0.992 0.522 2.139
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.475 2.044
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.520 2.118
21 0.636 1.029 0.555 2.219
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.620 0.943 0.466 2.029
25 0.629 0.982 0.501 2.112
26 0.615 0.966 0.502 2.084
27 0.617 0.980 0.518 2.116
28 0.599 0.889 0.429 1.917
29 0.625 0.962 0.479 2.066
30 0.624 0.965 0.486 2.074
31 0.591 0.878 0.434 1.903
32 1.238 2.973 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.235 2.988 0.006 4.228
35 1.237 2.975 0.006 4.217
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.005 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 1.239 3.006 0.006 4.251
44 1.235 2.992 0.006 4.232
45 1.239 2.972 0.010 4.221
46 1.230 3.006 0.005 4.240
47 1.236 2.963 0.006 4.205
48 1.238 2.973 0.009 4.220
49 1.232 2.999 0.005 4.237
50 1.234 2.988 0.006 4.229
51 1.236 2.989 0.006 4.231
52 1.238 2.971 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 2.989 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.233 3.003 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.231
60 1.235 2.990 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.241 2.947 0.006 4.194
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 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 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.020 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.231 3.006 0.005 4.242
76 1.240 2.951 0.006 4.197
77 1.231 3.005 0.005 4.241
78 1.243 2.973 0.007 4.223
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.229 2.969 0.005 4.202
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.947 0.005 4.185
87 1.229 3.009 0.004 4.242
88 1.239 2.953 0.006 4.198
89 1.233 2.994 0.005 4.232
90 1.229 2.980 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.242 2.977 0.006 4.225
93 1.230 3.008 0.005 4.243
94 1.238 2.969 0.005 4.211
95 1.230 2.989 0.005 4.224
96 1.245 2.980 0.010 4.235
97 1.244 2.950 0.011 4.205
98 1.246 2.958 0.011 4.215
99 1.244 2.953 0.010 4.207
100 1.242 2.953 0.010 4.205
101 1.249 2.946 0.014 4.208
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.139 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
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 0.146 0.005 0.000 0.151
117 0.144 0.005 0.000 0.150
--------------------------------------------------
tot 108.08 239.21 16.07 363.37
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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): 1109.296
User time (sec): 905.317
System time (sec): 203.978
Elapsed time (sec): 1109.682
Maximum memory used (kb): 947660.
Average memory used (kb): N/A
Minor page faults: 341772
Major page faults: 0
Voluntary context switches: 26471