iterations/neb0_image05_iter66_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 20:36:57
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.301 0.087 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.346 0.536- 39 1.63 43 1.64 35 1.66 41 1.67
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.333 0.592 0.617- 39 1.62 94 1.63 51 1.64 99 1.65
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.838 0.539- 57 1.61 51 1.62 59 1.63 55 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.125 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 0.816 0.658 0.652- 92 1.61 97 1.64 82 1.65 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 1.67
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.69 86 1.73
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.538 0.224 0.651- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.568 0.517 0.707- 95 1.66 92 1.66 100 1.68 94 1.74 101 2.06
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.300 0.185 0.551- 3 1.64 7 1.66
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.354 0.436 0.595- 10 1.62 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.67
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.406 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.071 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.659- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.382 0.687 0.563- 14 1.62 10 1.64
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.61 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.862 0.520- 14 1.63 12 1.64
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.923 0.539 0.680- 29 1.66 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 0.202 0.557- 17 1.64 21 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.921 0.430 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 0.107 0.653- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.391 0.150 0.662- 30 1.63 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 0.719 0.587- 28 1.65 24 1.65
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.881 0.980 0.595- 17 1.66 28 1.73
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.69
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.67
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.668 0.583 0.656- 24 1.61 31 1.66
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.429 0.597 0.674- 10 1.63 31 1.74
95 0.552 0.350 0.695- 30 1.61 31 1.66
96 0.539 0.270 0.583- 110 0.99 30 1.66
97 0.833 0.782 0.699- 112 0.97 24 1.64
98 0.121 0.368 0.673- 113 0.98 29 1.63
99 0.178 0.651 0.631- 114 0.98 10 1.65
100 0.675 0.517 0.763- 115 0.97 31 1.68
101 0.439 0.582 0.771- 116 0.98 117 1.01 31 2.06
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 0.226 0.560- 96 0.99
111 0.079 0.015 0.619- 45 0.98
112 0.772 0.860 0.695- 97 0.97
113 0.148 0.271 0.674- 98 0.98
114 0.127 0.611 0.662- 99 0.98
115 0.773 0.529 0.757- 100 0.97
116 0.500 0.629 0.798- 101 0.98
117 0.388 0.651 0.747- 101 1.01
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
0.301258360 0.087327290 0.608518770
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342729490 0.346040510 0.536260780
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.332637640 0.591744260 0.616829030
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.344131530 0.838334750 0.538893440
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.810649510 0.124540400 0.617659480
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835905630 0.354209500 0.536014920
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.815599900 0.657964900 0.652336520
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838256780 0.855804620 0.545337860
0.964320290 0.388429920 0.651007630
0.538245100 0.223892670 0.650803790
0.567622950 0.516997050 0.706524510
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.300379230 0.184625310 0.551235860
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.354166520 0.436156450 0.594687900
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195597370 0.406263240 0.513683290
0.264636230 0.071637870 0.356300840
0.149631930 0.071152500 0.637036740
0.011309780 0.146078830 0.336132900
0.896785670 0.231985750 0.658783910
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.381892500 0.687481690 0.563169310
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374694660 0.943984930 0.591427070
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.185014170 0.861742710 0.519626100
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922534640 0.538988330 0.679659440
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783045630 0.201929750 0.556598870
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.921267530 0.429532020 0.585990650
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703885660 0.437246140 0.514442310
0.756106810 0.098888730 0.359836870
0.664761350 0.107348110 0.652643870
0.505562790 0.187344010 0.337930610
0.391059310 0.149933870 0.661675040
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834789220 0.718994280 0.586919560
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.881160560 0.979687200 0.594915230
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.691010410 0.907000020 0.519385940
0.773522520 0.623413830 0.359786520
0.668357040 0.582608390 0.656075880
0.517488120 0.682834440 0.334225970
0.428832460 0.596814660 0.673672110
0.551687510 0.350140810 0.694936080
0.539470760 0.269543730 0.582719420
0.833151470 0.781763120 0.699268040
0.121159610 0.367518590 0.673189600
0.177754990 0.650585960 0.630665040
0.674994790 0.517044210 0.762529560
0.439117380 0.582445500 0.770842320
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
0.613418330 0.226387440 0.560309150
0.079314300 0.014559600 0.618908540
0.771740370 0.859617370 0.695055710
0.148473950 0.270631140 0.674037380
0.126808490 0.610512020 0.662417690
0.773397530 0.528967400 0.757027800
0.500228340 0.628992750 0.797619060
0.387812220 0.651081760 0.746700920
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
0.30125836 0.08732729 0.60851877
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34272949 0.34604051 0.53626078
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33263764 0.59174426 0.61682903
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34413153 0.83833475 0.53889344
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81064951 0.12454040 0.61765948
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83590563 0.35420950 0.53601492
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81559990 0.65796490 0.65233652
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83825678 0.85580462 0.54533786
0.96432029 0.38842992 0.65100763
0.53824510 0.22389267 0.65080379
0.56762295 0.51699705 0.70652451
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30037923 0.18462531 0.55123586
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35416652 0.43615645 0.59468790
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19559737 0.40626324 0.51368329
0.26463623 0.07163787 0.35630084
0.14963193 0.07115250 0.63703674
0.01130978 0.14607883 0.33613290
0.89678567 0.23198575 0.65878391
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38189250 0.68748169 0.56316931
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37469466 0.94398493 0.59142707
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18501417 0.86174271 0.51962610
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92253464 0.53898833 0.67965944
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78304563 0.20192975 0.55659887
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92126753 0.42953202 0.58599065
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70388566 0.43724614 0.51444231
0.75610681 0.09888873 0.35983687
0.66476135 0.10734811 0.65264387
0.50556279 0.18734401 0.33793061
0.39105931 0.14993387 0.66167504
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83478922 0.71899428 0.58691956
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88116056 0.97968720 0.59491523
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69101041 0.90700002 0.51938594
0.77352252 0.62341383 0.35978652
0.66835704 0.58260839 0.65607588
0.51748812 0.68283444 0.33422597
0.42883246 0.59681466 0.67367211
0.55168751 0.35014081 0.69493608
0.53947076 0.26954373 0.58271942
0.83315147 0.78176312 0.69926804
0.12115961 0.36751859 0.67318960
0.17775499 0.65058596 0.63066504
0.67499479 0.51704421 0.76252956
0.43911738 0.58244550 0.77084232
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
0.61341833 0.22638744 0.56030915
0.07931430 0.01455960 0.61890854
0.77174037 0.85961737 0.69505571
0.14847395 0.27063114 0.67403738
0.12680849 0.61051202 0.66241769
0.77339753 0.52896740 0.75702780
0.50022834 0.62899275 0.79761906
0.38781222 0.65108176 0.74670092
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.93555786 0.85094506 14.25618302
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.33966582 3.37192946 12.56334595
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.24132761 5.76614543 14.45087313
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35332775 8.16900207 12.62502307
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.89922823 1.21356151 14.47032865
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14533195 3.45153072 12.55758602
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.94746642 6.41142053 15.28273124
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.16824231 8.33923407 12.77600088
9.39664549 3.78498544 15.25159843
5.24483249 2.18168182 15.24682293
5.53109966 5.03778469 16.55223013
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.92699134 1.79904810 12.91417733
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.45111190 4.25004802 13.93215782
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90596336 3.95875901 12.03440774
2.57870011 0.69806233 8.34730206
1.45806141 0.69333273 14.92429289
0.11020612 1.42343886 7.87481402
8.73856654 2.26054338 15.43377863
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.72128273 6.69904158 13.19375038
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65114467 9.19849123 13.85576414
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80283728 8.39709672 12.17363399
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98947274 5.25207476 15.92284387
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63024719 1.96766810 13.03982021
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97712562 4.18549745 13.72840143
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85888711 4.26066631 12.05218982
7.36774671 0.96360343 8.43014304
6.47764732 1.04603434 15.28993174
4.92636561 1.82553998 7.91693019
3.81060706 1.46100361 15.50151110
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13445329 7.00611034 13.75016364
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.58631047 9.54638558 13.93748364
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73342656 8.83809843 12.16800760
7.53745096 6.07474385 8.42896346
6.51268487 5.67712259 15.37033577
5.04256984 6.65375729 7.83013907
4.17868072 5.81555303 15.78257462
5.37581964 3.41188410 16.28074010
5.25677572 2.62652036 13.65176410
8.11849453 7.61775001 16.38222788
1.18061801 3.58121875 15.77127053
1.73210150 6.33951778 14.77501874
6.57736523 5.03824424 17.86429852
4.27890027 5.67553533 18.05904720
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
5.97734450 2.20599166 13.12674347
0.77286392 0.14187340 14.49959122
7.52008512 8.37638673 16.28354276
1.44677768 2.63711643 15.79113205
1.23566251 5.94902449 15.51890967
7.53623302 5.15442762 17.73540505
4.87438502 6.12910663 18.68636410
3.77896637 6.34434902 17.49347021
--------------------------------------------------------------------------------------------------------
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 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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) : 0.4227131E+04 (-0.2387589E+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 = 46166.75197421
-Hartree energ DENC = -76274.78055034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22625177
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00977190
eigenvalues EBANDS = -1938.13684859
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.13051536 eV
energy without entropy = 4227.12074345 energy(sigma->0) = 4227.12725806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4657159E+04 (-0.4561492E+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 = 46166.75197421
-Hartree energ DENC = -76274.78055034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22625177
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01511161
eigenvalues EBANDS = -6595.30092078
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.02821712 eV
energy without entropy = -430.04332873 energy(sigma->0) = -430.03325432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5125547E+03 (-0.5103137E+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 = 46166.75197421
-Hartree energ DENC = -76274.78055034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22625177
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06796592
eigenvalues EBANDS = -7107.90852175
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.58296378 eV
energy without entropy = -942.65092971 energy(sigma->0) = -942.60561909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1224625E+02 (-0.1220010E+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 = 46166.75197421
-Hartree energ DENC = -76274.78055034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22625177
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07190601
eigenvalues EBANDS = -7120.15871546
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.82921740 eV
energy without entropy = -954.90112342 energy(sigma->0) = -954.85318608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4025279E+00 (-0.4020097E+00)
number of electron 560.0000140 magnetization
augmentation part 51.8933231 magnetization
Broyden mixing:
rms(total) = 0.81148E+01 rms(broyden)= 0.81092E+01
rms(prec ) = 0.84271E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46166.75197421
-Hartree energ DENC = -76274.78055034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22625177
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07097269
eigenvalues EBANDS = -7120.56031006
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.23174532 eV
energy without entropy = -955.30271801 energy(sigma->0) = -955.25540288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081245E+03 (-0.4699662E+02)
number of electron 560.0000117 magnetization
augmentation part 42.2620602 magnetization
Broyden mixing:
rms(total) = 0.37472E+01 rms(broyden)= 0.37449E+01
rms(prec ) = 0.37813E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46166.75197421
-Hartree energ DENC = -77596.87847804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.97771131
PAW double counting = 45843.78518701 -45447.12663821
entropy T*S EENTRO = 0.11799911
eigenvalues EBANDS = -5750.45217539
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10724901 eV
energy without entropy = -847.22524812 energy(sigma->0) = -847.14658204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4533330E+00 (-0.1484328E+01)
number of electron 560.0000116 magnetization
augmentation part 41.5684827 magnetization
Broyden mixing:
rms(total) = 0.14706E+01 rms(broyden)= 0.14703E+01
rms(prec ) = 0.15015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
1.2746 1.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46166.75197421
-Hartree energ DENC = -77815.77151182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.14040450
PAW double counting = 65356.33573299 -64959.36326043
entropy T*S EENTRO = 0.07998837
eigenvalues EBANDS = -5542.54441482
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65391601 eV
energy without entropy = -846.73390437 energy(sigma->0) = -846.68057880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.4394466E+00 (-0.1409112E+00)
number of electron 560.0000115 magnetization
augmentation part 41.7782155 magnetization
Broyden mixing:
rms(total) = 0.62230E+00 rms(broyden)= 0.62225E+00
rms(prec ) = 0.64116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
1.0513 1.0513 2.2943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46166.75197421
-Hartree energ DENC = -77927.01672935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.01033912
PAW double counting = 75283.40264607 -74886.44469777
entropy T*S EENTRO = 0.03854858
eigenvalues EBANDS = -5434.67372127
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21446941 eV
energy without entropy = -846.25301799 energy(sigma->0) = -846.22731894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.8981368E-01 (-0.7135641E-01)
number of electron 560.0000115 magnetization
augmentation part 41.7382695 magnetization
Broyden mixing:
rms(total) = 0.13623E+00 rms(broyden)= 0.13618E+00
rms(prec ) = 0.15101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4505
2.4335 1.3201 1.0242 1.0242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46166.75197421
-Hartree energ DENC = -78048.18448454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.08955264
PAW double counting = 82441.94675511 -82045.47998542
entropy T*S EENTRO = 0.04554588
eigenvalues EBANDS = -5318.01118461
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12465573 eV
energy without entropy = -846.17020162 energy(sigma->0) = -846.13983769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.8956303E-02 (-0.2232843E-01)
number of electron 560.0000114 magnetization
augmentation part 41.6702296 magnetization
Broyden mixing:
rms(total) = 0.11992E+00 rms(broyden)= 0.11948E+00
rms(prec ) = 0.13370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
2.5218 1.3454 1.0574 0.8316 0.6613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46166.75197421
-Hartree energ DENC = -78091.95991842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38309902
PAW double counting = 82767.10164167 -82370.70343060
entropy T*S EENTRO = 0.05817181
eigenvalues EBANDS = -5275.46440812
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11569943 eV
energy without entropy = -846.17387125 energy(sigma->0) = -846.13509004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3714
total energy-change (2. order) : 0.1555150E-01 (-0.7359998E-02)
number of electron 560.0000115 magnetization
augmentation part 41.6830201 magnetization
Broyden mixing:
rms(total) = 0.71283E-01 rms(broyden)= 0.70741E-01
rms(prec ) = 0.82173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2358
2.5522 1.5347 1.0143 0.9571 0.9571 0.3993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46166.75197421
-Hartree energ DENC = -78101.30014475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54859877
PAW double counting = 82820.91358377 -82424.46954021
entropy T*S EENTRO = 0.06056833
eigenvalues EBANDS = -5266.32235904
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10014793 eV
energy without entropy = -846.16071626 energy(sigma->0) = -846.12033737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.8304815E-02 (-0.1426562E-02)
number of electron 560.0000115 magnetization
augmentation part 41.6874243 magnetization
Broyden mixing:
rms(total) = 0.38848E-01 rms(broyden)= 0.38833E-01
rms(prec ) = 0.50082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3093
2.5377 2.2521 1.0367 1.0367 0.9277 0.9277 0.4461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46166.75197421
-Hartree energ DENC = -78115.27433277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65819250
PAW double counting = 82602.09773761 -82205.59074682
entropy T*S EENTRO = 0.06348942
eigenvalues EBANDS = -5252.51532825
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09184311 eV
energy without entropy = -846.15533253 energy(sigma->0) = -846.11300625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.6986405E-02 (-0.9914761E-03)
number of electron 560.0000114 magnetization
augmentation part 41.6866676 magnetization
Broyden mixing:
rms(total) = 0.27721E-01 rms(broyden)= 0.27483E-01
rms(prec ) = 0.37868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2943
2.5647 2.5647 0.9937 0.9937 1.0511 1.0511 0.6419 0.4937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46166.75197421
-Hartree energ DENC = -78136.22747396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81325647
PAW double counting = 82253.24566101 -81856.67111751
entropy T*S EENTRO = 0.07280602
eigenvalues EBANDS = -5231.78713394
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08485671 eV
energy without entropy = -846.15766272 energy(sigma->0) = -846.10912538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) : 0.4896670E-02 (-0.5036453E-03)
number of electron 560.0000114 magnetization
augmentation part 41.6839058 magnetization
Broyden mixing:
rms(total) = 0.27715E-01 rms(broyden)= 0.27590E-01
rms(prec ) = 0.42259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1550
2.5714 2.5714 1.0535 1.0535 0.9878 0.9878 0.6329 0.4965 0.0400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46166.75197421
-Hartree energ DENC = -78146.07983957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87780175
PAW double counting = 82165.27031215 -81768.67962030
entropy T*S EENTRO = 0.09279024
eigenvalues EBANDS = -5222.03054952
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07996004 eV
energy without entropy = -846.17275028 energy(sigma->0) = -846.11089012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.8718598E-03 (-0.3910076E-03)
number of electron 560.0000114 magnetization
augmentation part 41.6839683 magnetization
Broyden mixing:
rms(total) = 0.25055E-01 rms(broyden)= 0.25049E-01
rms(prec ) = 0.39115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1038
2.6066 2.6066 1.0543 1.0543 1.0583 1.0583 0.5645 0.5242 0.3181 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46166.75197421
-Hartree energ DENC = -78145.75356268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87714544
PAW double counting = 82169.49013816 -81772.90062445
entropy T*S EENTRO = 0.09000026
eigenvalues EBANDS = -5222.35307383
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08083190 eV
energy without entropy = -846.17083216 energy(sigma->0) = -846.11083198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.2741834E-03 (-0.6203668E-04)
number of electron 560.0000114 magnetization
augmentation part 41.6828441 magnetization
Broyden mixing:
rms(total) = 0.24547E-01 rms(broyden)= 0.24540E-01
rms(prec ) = 0.38344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0734
2.6479 2.6479 1.0668 1.0668 1.0667 1.0667 0.5418 0.5418 0.4067 0.4067
0.3476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46166.75197421
-Hartree energ DENC = -78147.65948987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89486286
PAW double counting = 82168.99430107 -81772.40409867
entropy T*S EENTRO = 0.09042934
eigenvalues EBANDS = -5220.46570765
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08055771 eV
energy without entropy = -846.17098705 energy(sigma->0) = -846.11070083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2994
total energy-change (2. order) :-0.1050820E-03 (-0.1862660E-03)
number of electron 560.0000114 magnetization
augmentation part 41.6829339 magnetization
Broyden mixing:
rms(total) = 0.30733E-01 rms(broyden)= 0.30701E-01
rms(prec ) = 0.43103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0986
2.8569 2.5714 0.5194 1.0888 1.0888 0.9276 0.9276 0.8882 0.8882 0.6258
0.4961 0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46166.75197421
-Hartree energ DENC = -78150.91960476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90981533
PAW double counting = 82161.90305211 -81765.30713912
entropy T*S EENTRO = 0.08969129
eigenvalues EBANDS = -5217.22562285
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08066280 eV
energy without entropy = -846.17035408 energy(sigma->0) = -846.11055989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5144538E-02 (-0.8608337E-03)
number of electron 560.0000114 magnetization
augmentation part 41.6853990 magnetization
Broyden mixing:
rms(total) = 0.38480E-01 rms(broyden)= 0.38412E-01
rms(prec ) = 0.42576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1148
2.9750 2.5434 0.5462 1.1795 1.1795 1.1126 1.1126 0.8254 0.8254 0.7054
0.7054 0.4859 0.2958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46166.75197421
-Hartree energ DENC = -78160.11278126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94380500
PAW double counting = 82172.58922531 -81775.97809703
entropy T*S EENTRO = 0.07480943
eigenvalues EBANDS = -5208.07191398
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08580733 eV
energy without entropy = -846.16061676 energy(sigma->0) = -846.11074381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3241501E-02 (-0.3086669E-03)
number of electron 560.0000114 magnetization
augmentation part 41.6861010 magnetization
Broyden mixing:
rms(total) = 0.45597E-01 rms(broyden)= 0.45567E-01
rms(prec ) = 0.48591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1561
3.2135 2.5347 1.4658 1.4658 0.5541 1.1135 1.1135 0.8883 0.8883 0.8024
0.8024 0.5201 0.5201 0.3034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46166.75197421
-Hartree energ DENC = -78166.35166875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95733779
PAW double counting = 82195.85044833 -81799.23320851
entropy T*S EENTRO = 0.07021719
eigenvalues EBANDS = -5201.85132009
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08904884 eV
energy without entropy = -846.15926603 energy(sigma->0) = -846.11245457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.3241155E-02 (-0.4553827E-04)
number of electron 560.0000114 magnetization
augmentation part 41.6853953 magnetization
Broyden mixing:
rms(total) = 0.44101E-01 rms(broyden)= 0.44094E-01
rms(prec ) = 0.45912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2353
3.5972 2.5627 2.1878 0.5552 1.3168 1.3168 1.1216 1.0483 1.0483 0.9537
0.7059 0.7059 0.6042 0.5037 0.3021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46166.75197421
-Hartree energ DENC = -78173.26873123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98095015
PAW double counting = 82219.50428073 -81822.88641994
entropy T*S EENTRO = 0.06550399
eigenvalues EBANDS = -5194.95701890
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09228999 eV
energy without entropy = -846.15779398 energy(sigma->0) = -846.11412465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4011
total energy-change (2. order) :-0.4147239E-02 (-0.7331127E-04)
number of electron 560.0000114 magnetization
augmentation part 41.6850630 magnetization
Broyden mixing:
rms(total) = 0.40534E-01 rms(broyden)= 0.40519E-01
rms(prec ) = 0.41717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
3.9132 2.5030 2.1717 1.8354 1.8354 0.5553 1.0388 1.0388 1.1036 1.0131
0.7495 0.7495 0.7223 0.6021 0.5050 0.3021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46166.75197421
-Hartree energ DENC = -78180.25174805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98867690
PAW double counting = 82255.66117711 -81859.04615372
entropy T*S EENTRO = 0.05995382
eigenvalues EBANDS = -5187.97748849
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09643723 eV
energy without entropy = -846.15639105 energy(sigma->0) = -846.11642184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.1018880E-02 (-0.7634822E-04)
number of electron 560.0000114 magnetization
augmentation part 41.6858149 magnetization
Broyden mixing:
rms(total) = 0.25791E-01 rms(broyden)= 0.25785E-01
rms(prec ) = 0.26656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3552
4.2351 2.6612 2.6612 2.5783 0.5553 1.4711 1.0212 1.0212 1.0184 1.0184
0.8796 0.8796 0.8152 0.8152 0.5996 0.5048 0.3021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46166.75197421
-Hartree energ DENC = -78183.39357456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98830482
PAW double counting = 82245.86757227 -81849.25457639
entropy T*S EENTRO = 0.05719926
eigenvalues EBANDS = -5184.83152672
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09745611 eV
energy without entropy = -846.15465537 energy(sigma->0) = -846.11652253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.8587680E-03 (-0.2516913E-03)
number of electron 560.0000115 magnetization
augmentation part 41.6847001 magnetization
Broyden mixing:
rms(total) = 0.68870E-02 rms(broyden)= 0.68696E-02
rms(prec ) = 0.73914E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3752
4.4113 2.8115 2.8115 2.6322 0.5553 1.3605 1.3605 1.0004 1.0004 1.0900
1.0900 0.8576 0.8576 0.7569 0.7569 0.5941 0.5052 0.3021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46166.75197421
-Hartree energ DENC = -78186.16823773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99477308
PAW double counting = 82233.80848276 -81837.20092136
entropy T*S EENTRO = 0.05539167
eigenvalues EBANDS = -5182.05694850
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09831488 eV
energy without entropy = -846.15370654 energy(sigma->0) = -846.11677877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.4923021E-03 (-0.7445802E-04)
number of electron 560.0000115 magnetization
augmentation part 41.6844504 magnetization
Broyden mixing:
rms(total) = 0.81194E-02 rms(broyden)= 0.81178E-02
rms(prec ) = 0.85881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3485
4.4747 3.0710 3.0710 2.6285 0.5553 1.2313 1.2313 1.1782 1.1782 0.9526
0.9526 0.8554 0.8554 0.7574 0.7574 0.5805 0.3021 0.5093 0.4797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46166.75197421
-Hartree energ DENC = -78186.84409866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99585872
PAW double counting = 82230.25074657 -81833.64387831
entropy T*S EENTRO = 0.05479968
eigenvalues EBANDS = -5181.38138040
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09880718 eV
energy without entropy = -846.15360686 energy(sigma->0) = -846.11707374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.2326100E-03 (-0.1605311E-04)
number of electron 560.0000115 magnetization
augmentation part 41.6845051 magnetization
Broyden mixing:
rms(total) = 0.75703E-02 rms(broyden)= 0.75698E-02
rms(prec ) = 0.81085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3746
5.2585 2.8926 2.8926 2.8696 0.5553 0.9068 0.9068 1.3145 1.1504 1.1504
1.0891 1.0190 1.0190 0.7642 0.7642 0.7686 0.7686 0.5942 0.5051 0.3021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46166.75197421
-Hartree energ DENC = -78187.17943354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99488133
PAW double counting = 82228.03745897 -81831.43071407
entropy T*S EENTRO = 0.05440257
eigenvalues EBANDS = -5181.04478024
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09903979 eV
energy without entropy = -846.15344235 energy(sigma->0) = -846.11717398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) :-0.2143765E-03 (-0.1855580E-05)
number of electron 560.0000115 magnetization
augmentation part 41.6844420 magnetization
Broyden mixing:
rms(total) = 0.68003E-02 rms(broyden)= 0.67998E-02
rms(prec ) = 0.73935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4870
5.9469 3.3598 3.3598 2.5457 1.8308 1.8308 0.5553 1.2247 1.2247 0.9676
0.9676 1.1039 1.1039 0.7582 0.7582 0.8037 0.8037 0.5050 0.5998 0.6756
0.3021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46166.75197421
-Hartree energ DENC = -78187.70039266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99549544
PAW double counting = 82230.01582730 -81833.40950114
entropy T*S EENTRO = 0.05410009
eigenvalues EBANDS = -5180.52392841
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09925417 eV
energy without entropy = -846.15335425 energy(sigma->0) = -846.11728753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4164
total energy-change (2. order) :-0.5418413E-03 (-0.2340152E-04)
number of electron 560.0000115 magnetization
augmentation part 41.6842739 magnetization
Broyden mixing:
rms(total) = 0.99786E-02 rms(broyden)= 0.99775E-02
rms(prec ) = 0.10720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4945
6.7274 3.9036 2.9323 2.5311 1.8889 1.8889 0.5553 1.2234 1.2234 0.9763
0.9763 1.0730 1.0730 0.7668 0.7668 0.7531 0.7531 0.5050 0.7308 0.7308
0.5967 0.3021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46166.75197421
-Hartree energ DENC = -78188.46253586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99746317
PAW double counting = 82237.24504844 -81840.63815651
entropy T*S EENTRO = 0.05321807
eigenvalues EBANDS = -5179.76397853
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09979601 eV
energy without entropy = -846.15301408 energy(sigma->0) = -846.11753536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) :-0.2622091E-03 (-0.5512910E-04)
number of electron 560.0000115 magnetization
augmentation part 41.6846455 magnetization
Broyden mixing:
rms(total) = 0.11763E-01 rms(broyden)= 0.11762E-01
rms(prec ) = 0.12755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4304
6.7248 3.9275 2.9083 2.5301 1.8793 1.8793 0.5553 1.2323 1.2323 0.9753
0.9753 1.0733 1.0733 0.7653 0.7653 0.7537 0.7537 0.7309 0.7309 0.5967
0.5050 0.3021 0.0295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46166.75197421
-Hartree energ DENC = -78188.65134732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99674435
PAW double counting = 82238.13610144 -81841.52946715
entropy T*S EENTRO = 0.05294446
eigenvalues EBANDS = -5179.57417920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10005822 eV
energy without entropy = -846.15300268 energy(sigma->0) = -846.11770637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1788957E-04 (-0.1916696E-04)
number of electron 560.0000115 magnetization
augmentation part 41.6845837 magnetization
Broyden mixing:
rms(total) = 0.13178E-01 rms(broyden)= 0.13178E-01
rms(prec ) = 0.14155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3712
6.7204 3.9498 2.8745 2.5249 1.8787 1.8787 0.5553 1.2341 1.2341 0.9688
0.9688 1.0714 1.0714 0.7640 0.7640 0.7643 0.7643 0.7256 0.7256 0.5965
0.5050 0.3021 0.0332 0.0332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46166.75197421
-Hartree energ DENC = -78188.65009210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99673345
PAW double counting = 82238.13597663 -81841.52934188
entropy T*S EENTRO = 0.05294570
eigenvalues EBANDS = -5179.57544311
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10007611 eV
energy without entropy = -846.15302180 energy(sigma->0) = -846.11772467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.9633113E-05 (-0.1730576E-06)
number of electron 560.0000115 magnetization
augmentation part 41.6845837 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46166.75197421
-Hartree energ DENC = -78188.63667161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99673561
PAW double counting = 82238.17396127 -81841.56740613
entropy T*S EENTRO = 0.05295935
eigenvalues EBANDS = -5179.58879016
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10006647 eV
energy without entropy = -846.15302582 energy(sigma->0) = -846.11771959
--------------------------------------------------------------------------------------------------------
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 -90.1090 2 -90.1898 3 -89.8532 4 -90.0059 5 -89.7514
6 -90.1926 7 -89.9998 8 -89.9902 9 -90.1332 10 -89.6070
11 -89.9877 12 -90.1862 13 -90.1838 14 -89.9705 15 -90.2666
16 -90.1699 17 -90.8311 18 -90.0177 19 -90.1288 20 -90.1633
21 -90.1549 22 -90.0549 23 -90.0651 24 -90.2162 25 -90.0042
26 -90.3383 27 -90.1631 28 -90.9879 29 -90.4746 30 -90.2200
31 -90.3266 32 -75.5495 33 -76.0863 34 -76.0865 35 -75.5858
36 -76.5472 37 -75.8584 38 -76.0814 39 -75.4008 40 -76.0829
41 -75.9341 42 -76.0877 43 -75.3189 44 -76.0382 45 -76.0124
46 -76.0485 47 -76.3969 48 -75.5678 49 -75.7237 50 -76.0417
51 -75.7636 52 -76.5326 53 -75.9833 54 -76.0975 55 -75.8474
56 -76.0770 57 -76.0512 58 -76.0755 59 -76.0551 60 -75.9656
61 -75.9344 62 -76.2431 63 -75.5717 64 -76.2754 65 -76.0761
66 -76.5873 67 -76.5892 68 -76.2034 69 -76.0476 70 -76.2623
71 -76.0956 72 -76.0454 73 -76.0729 74 -76.2415 75 -76.1170
76 -76.3361 77 -76.1457 78 -75.9538 79 -75.5893 80 -75.8707
81 -76.0391 82 -76.2343 83 -76.5873 84 -76.0274 85 -76.0918
86 -76.5739 87 -76.0825 88 -76.2571 89 -76.0631 90 -76.1960
91 -76.0283 92 -75.5376 93 -76.0504 94 -75.4938 95 -75.9099
96 -76.0744 97 -75.9725 98 -76.0656 99 -75.6795 100 -75.2332
101 -77.6216 102 -39.0248 103 -40.7705 104 -39.0605 105 -40.7498
106 -39.0337 107 -40.8046 108 -39.0630 109 -40.8059 110 -40.0314
111 -40.0323 112 -40.3077 113 -39.9274 114 -39.7876 115 -39.5935
116 -41.0568 117 -40.5555
E-fermi : -1.9557 XC(G=0): -6.1316 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2967 2.00000
2 -22.0583 2.00000
3 -21.7200 2.00000
4 -21.5441 2.00000
5 -21.4403 2.00000
6 -21.4253 2.00000
7 -21.3936 2.00000
8 -21.3775 2.00000
9 -21.3444 2.00000
10 -21.3227 2.00000
11 -21.3075 2.00000
12 -21.2199 2.00000
13 -21.1970 2.00000
14 -21.1865 2.00000
15 -21.0142 2.00000
16 -20.9003 2.00000
17 -20.8584 2.00000
18 -20.8496 2.00000
19 -20.8363 2.00000
20 -20.8247 2.00000
21 -20.8081 2.00000
22 -20.7848 2.00000
23 -20.6858 2.00000
24 -20.6275 2.00000
25 -20.4601 2.00000
26 -20.4180 2.00000
27 -20.3919 2.00000
28 -20.3688 2.00000
29 -20.3542 2.00000
30 -20.3473 2.00000
31 -20.3177 2.00000
32 -20.2455 2.00000
33 -20.2020 2.00000
34 -20.1915 2.00000
35 -20.1490 2.00000
36 -20.1268 2.00000
37 -20.0140 2.00000
38 -19.9803 2.00000
39 -19.9626 2.00000
40 -19.9122 2.00000
41 -19.9074 2.00000
42 -19.8483 2.00000
43 -19.8283 2.00000
44 -19.8031 2.00000
45 -19.7776 2.00000
46 -19.7732 2.00000
47 -19.7609 2.00000
48 -19.7563 2.00000
49 -19.7459 2.00000
50 -19.7370 2.00000
51 -19.7286 2.00000
52 -19.7217 2.00000
53 -19.7161 2.00000
54 -19.7097 2.00000
55 -19.7031 2.00000
56 -19.6952 2.00000
57 -19.6809 2.00000
58 -19.6682 2.00000
59 -19.6660 2.00000
60 -19.6546 2.00000
61 -19.6369 2.00000
62 -19.6287 2.00000
63 -19.6154 2.00000
64 -19.5711 2.00000
65 -19.5305 2.00000
66 -19.4893 2.00000
67 -19.4796 2.00000
68 -19.2798 2.00000
69 -19.1676 2.00000
70 -18.9373 2.00000
71 -11.5384 2.00000
72 -11.0898 2.00000
73 -10.8797 2.00000
74 -10.8320 2.00000
75 -10.7493 2.00000
76 -10.7202 2.00000
77 -10.6754 2.00000
78 -10.6282 2.00000
79 -10.5430 2.00000
80 -10.4604 2.00000
81 -10.2769 2.00000
82 -10.1125 2.00000
83 -10.0490 2.00000
84 -10.0309 2.00000
85 -9.8224 2.00000
86 -9.7574 2.00000
87 -9.7199 2.00000
88 -9.6791 2.00000
89 -9.6460 2.00000
90 -9.6141 2.00000
91 -9.4912 2.00000
92 -9.2859 2.00000
93 -9.2481 2.00000
94 -8.9806 2.00000
95 -8.8739 2.00000
96 -8.8687 2.00000
97 -8.8011 2.00000
98 -8.7338 2.00000
99 -8.6547 2.00000
100 -8.5967 2.00000
101 -8.5814 2.00000
102 -8.5290 2.00000
103 -8.4503 2.00000
104 -8.2306 2.00000
105 -8.1838 2.00000
106 -8.1469 2.00000
107 -8.1072 2.00000
108 -8.0917 2.00000
109 -8.0693 2.00000
110 -8.0074 2.00000
111 -7.9728 2.00000
112 -7.9599 2.00000
113 -7.9492 2.00000
114 -7.8944 2.00000
115 -7.8676 2.00000
116 -7.8459 2.00000
117 -7.8116 2.00000
118 -7.7803 2.00000
119 -7.7612 2.00000
120 -7.7433 2.00000
121 -7.7127 2.00000
122 -7.6168 2.00000
123 -7.6008 2.00000
124 -7.5875 2.00000
125 -7.5660 2.00000
126 -7.5544 2.00000
127 -7.5461 2.00000
128 -7.5098 2.00000
129 -7.4527 2.00000
130 -7.4200 2.00000
131 -7.3967 2.00000
132 -7.3783 2.00000
133 -7.3695 2.00000
134 -7.2728 2.00000
135 -7.2466 2.00000
136 -7.1633 2.00000
137 -7.0372 2.00000
138 -6.9617 2.00000
139 -6.8335 2.00000
140 -6.7452 2.00000
141 -6.5895 2.00000
142 -6.2417 2.00000
143 -6.1748 2.00000
144 -5.8645 2.00000
145 -5.8200 2.00000
146 -5.7423 2.00000
147 -5.6218 2.00000
148 -5.5287 2.00000
149 -5.4709 2.00000
150 -5.4518 2.00000
151 -5.4282 2.00000
152 -5.4016 2.00000
153 -5.3589 2.00000
154 -5.3546 2.00000
155 -5.3198 2.00000
156 -5.3093 2.00000
157 -5.2854 2.00000
158 -5.2629 2.00000
159 -5.2105 2.00000
160 -5.2011 2.00000
161 -5.1889 2.00000
162 -5.1557 2.00000
163 -5.1205 2.00000
164 -5.0971 2.00000
165 -5.0646 2.00000
166 -5.0435 2.00000
167 -5.0161 2.00000
168 -4.9816 2.00000
169 -4.9522 2.00000
170 -4.9306 2.00000
171 -4.9208 2.00000
172 -4.8644 2.00000
173 -4.8590 2.00000
174 -4.8257 2.00000
175 -4.7960 2.00000
176 -4.7879 2.00000
177 -4.7650 2.00000
178 -4.7224 2.00000
179 -4.7217 2.00000
180 -4.6988 2.00000
181 -4.6603 2.00000
182 -4.6345 2.00000
183 -4.6187 2.00000
184 -4.6024 2.00000
185 -4.5923 2.00000
186 -4.5610 2.00000
187 -4.5574 2.00000
188 -4.5246 2.00000
189 -4.5153 2.00000
190 -4.4986 2.00000
191 -4.4728 2.00000
192 -4.4625 2.00000
193 -4.4191 2.00000
194 -4.4150 2.00000
195 -4.3827 2.00000
196 -4.3314 2.00000
197 -4.3227 2.00000
198 -4.2959 2.00000
199 -4.2608 2.00000
200 -4.2278 2.00000
201 -4.2045 2.00000
202 -4.1832 2.00000
203 -4.1730 2.00000
204 -4.1534 2.00000
205 -4.1305 2.00000
206 -4.1108 2.00000
207 -4.0968 2.00000
208 -4.0608 2.00000
209 -4.0462 2.00000
210 -4.0014 2.00000
211 -3.9953 2.00000
212 -3.9507 2.00000
213 -3.9198 2.00000
214 -3.9066 2.00000
215 -3.8784 2.00000
216 -3.8782 2.00000
217 -3.8528 2.00000
218 -3.8411 2.00000
219 -3.7785 2.00000
220 -3.7605 2.00000
221 -3.7475 2.00000
222 -3.7100 2.00000
223 -3.7062 2.00000
224 -3.6553 2.00000
225 -3.6297 2.00000
226 -3.6207 2.00000
227 -3.6090 2.00000
228 -3.6003 2.00000
229 -3.5586 2.00000
230 -3.5453 2.00000
231 -3.4975 2.00000
232 -3.4782 2.00000
233 -3.4595 2.00000
234 -3.4530 2.00000
235 -3.4440 2.00000
236 -3.4250 2.00000
237 -3.3991 2.00000
238 -3.3919 2.00000
239 -3.3619 2.00000
240 -3.3502 2.00000
241 -3.3099 2.00000
242 -3.2923 2.00000
243 -3.2680 2.00000
244 -3.2256 2.00000
245 -3.2153 2.00000
246 -3.2045 2.00000
247 -3.1708 2.00000
248 -3.1581 2.00000
249 -3.1319 2.00000
250 -3.0979 2.00000
251 -3.0913 2.00000
252 -3.0568 2.00000
253 -3.0417 2.00000
254 -3.0367 2.00000
255 -3.0356 2.00000
256 -2.9914 2.00000
257 -2.9753 2.00000
258 -2.9694 2.00000
259 -2.9246 2.00000
260 -2.9155 2.00000
261 -2.8986 2.00000
262 -2.8882 2.00000
263 -2.8514 2.00000
264 -2.8214 2.00000
265 -2.7974 2.00000
266 -2.7336 2.00000
267 -2.7182 2.00000
268 -2.7078 2.00000
269 -2.6445 2.00001
270 -2.6364 2.00002
271 -2.6087 2.00004
272 -2.5579 2.00018
273 -2.5421 2.00027
274 -2.5031 2.00075
275 -2.4874 2.00111
276 -2.4721 2.00159
277 -2.2710 2.04829
278 -2.2119 2.07000
279 -2.1367 2.02461
280 -2.0625 1.77662
281 2.7518 -0.00000
282 3.0563 -0.00000
283 3.5665 0.00000
284 3.9485 0.00000
285 4.3062 0.00000
286 4.3284 0.00000
287 4.5230 0.00000
288 4.6604 0.00000
289 4.7630 0.00000
290 4.9151 0.00000
291 5.0009 0.00000
292 5.0353 0.00000
293 5.1295 0.00000
294 5.2447 0.00000
295 5.2620 0.00000
296 5.3104 0.00000
297 5.4077 0.00000
298 5.4326 0.00000
299 5.4829 0.00000
300 5.6043 0.00000
301 5.6454 0.00000
302 5.7321 0.00000
303 5.7702 0.00000
304 5.9262 0.00000
305 5.9364 0.00000
306 5.9977 0.00000
307 6.0138 0.00000
308 6.0770 0.00000
309 6.1591 0.00000
310 6.1937 0.00000
311 6.2041 0.00000
312 6.2254 0.00000
313 6.3506 0.00000
314 6.3822 0.00000
315 6.4109 0.00000
316 6.4607 0.00000
317 6.4851 0.00000
318 6.5240 0.00000
319 6.5451 0.00000
320 6.5597 0.00000
321 6.6106 0.00000
322 6.6179 0.00000
323 6.6336 0.00000
324 6.7121 0.00000
325 6.7178 0.00000
326 6.7313 0.00000
327 6.7767 0.00000
328 6.8178 0.00000
329 6.8462 0.00000
330 6.8761 0.00000
331 6.9214 0.00000
332 6.9475 0.00000
333 6.9538 0.00000
334 7.0002 0.00000
335 7.0346 0.00000
336 7.0787 0.00000
337 7.0996 0.00000
338 7.1137 0.00000
339 7.1505 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2963 2.00000
2 -22.0425 2.00000
3 -21.6368 2.00000
4 -21.5914 2.00000
5 -21.5275 2.00000
6 -21.4836 2.00000
7 -21.3868 2.00000
8 -21.3385 2.00000
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soft charge-density along one line, 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 57728.68244 57502.31980-69064.43880 -2.33620 334.39149 -125.18636
Hartree 67766.16006 67299.87239-56879.51775 46.75662 366.82392 -68.71011
E(xc) -2610.79261 -2609.29489 -2610.83968 0.70413 -0.20240 -0.43469
Local ************************118033.78795 -26.87011 -716.97685 162.36887
n-local -801.89985 -797.13963 -782.89203 -10.02961 -3.59538 0.95631
augment 335.77019 331.49294 330.51938 0.10755 1.33384 1.85973
Kinetic 10536.03129 10465.61537 10449.30672 0.97045 19.48107 28.38519
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.9031624 -26.3005922 -40.4770104 9.3028329 1.2556878 -0.7610614
in kB -13.6148446 -18.9427816 -29.1532282 6.7002876 0.9043986 -0.5481481
external PRESSURE = -20.5702848 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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0.545E+01 -.823E+02 0.643E+03 -.827E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.512E+01 0.158E-02 -.156E-02 0.399E-01
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0.101E+02 0.209E+03 -.910E+03 -.163E+02 -.231E+03 0.926E+03 0.627E+01 0.223E+02 -.158E+02 -.155E-01 0.196E-01 -.187E-01
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0.744E+02 0.126E+03 -.994E+03 -.865E+02 -.129E+03 0.102E+04 0.121E+02 0.291E+01 -.286E+02 -.509E-03 0.214E-01 -.477E-01
0.707E+02 -.471E+02 0.905E+03 -.928E+02 0.412E+02 -.929E+03 0.222E+02 0.592E+01 0.238E+02 -.368E-02 0.326E-02 -.356E-01
0.450E+02 -.586E+02 -.109E+03 -.561E+02 0.707E+02 0.125E+03 0.110E+02 -.121E+02 -.156E+02 -.952E-02 -.789E-02 0.830E-01
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0.453E+02 0.619E+02 -.183E+03 -.595E+02 -.756E+02 0.168E+03 0.132E+02 0.141E+02 0.172E+02 0.831E-02 -.822E-02 0.559E-01
0.114E+01 -.921E+02 0.655E+03 -.331E+01 0.113E+03 -.651E+03 0.207E+01 -.205E+02 -.414E+01 0.144E-02 -.620E-03 0.399E-01
0.238E+02 0.153E+02 -.388E+03 -.342E+02 -.863E+01 0.400E+03 0.102E+02 -.667E+01 -.122E+02 -.115E-01 -.857E-03 0.507E-01
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0.267E+02 -.941E+02 -.626E+03 -.400E+02 0.906E+02 0.606E+03 0.137E+02 0.358E+01 0.187E+02 -.395E-01 -.838E-02 0.318E-02
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0.189E+02 0.116E+03 -.935E+03 -.185E+02 -.121E+03 0.952E+03 -.518E+00 0.428E+01 -.174E+02 0.626E-02 0.467E-01 -.361E-01
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0.158E+03 -.396E+02 -.863E+03 -.170E+03 0.155E+01 0.865E+03 0.123E+02 0.383E+02 -.186E+01 0.326E-01 -.997E-02 -.987E-01
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.382E-02 0.123E-01 -.356E-02
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.146E-02 -.317E-03 -.990E-02
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.315E-02 0.921E-02 -.394E-02
-.418E+02 -.148E+02 0.212E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.167E-02 -.569E-03 -.103E-01
-.324E+02 0.409E+02 -.287E+02 0.379E+02 -.441E+02 0.244E+02 -.557E+01 0.321E+01 0.431E+01 -.101E-01 0.653E-02 0.103E-01
0.463E+02 0.543E+02 -.950E+02 -.522E+02 -.589E+02 0.917E+02 0.584E+01 0.461E+01 0.335E+01 0.851E-02 0.637E-02 0.225E-02
0.476E+02 -.771E+02 -.145E+03 -.526E+02 0.837E+02 0.144E+03 0.501E+01 -.658E+01 0.608E+00 0.137E-02 -.819E-02 -.427E-02
-.240E+02 0.754E+02 -.160E+03 0.264E+02 -.831E+02 0.160E+03 -.237E+01 0.774E+01 -.275E+00 0.201E-02 0.363E-02 -.776E-02
0.328E+02 0.176E+01 -.196E+03 -.371E+02 -.486E+01 0.202E+03 0.434E+01 0.313E+01 -.620E+01 0.636E-02 0.451E-03 -.977E-02
-.926E+02 -.756E+01 -.147E+03 0.100E+03 0.849E+01 0.146E+03 -.810E+01 -.959E+00 0.801E+00 -.222E-01 -.220E-02 -.902E-02
-.332E+02 -.570E+02 -.176E+03 0.385E+02 0.605E+02 0.182E+03 -.522E+01 -.361E+01 -.544E+01 0.137E-02 -.698E-02 -.192E-01
0.626E+02 -.782E+02 -.111E+03 -.660E+02 0.822E+02 0.107E+03 0.380E+01 -.468E+01 0.435E+01 0.774E-02 -.923E-02 -.126E-01
-----------------------------------------------------------------------------------------------
-.103E+03 -.865E+02 0.817E+02 -.227E-12 -.426E-13 -.239E-11 0.103E+03 0.865E+02 -.847E+02 0.813E-03 0.831E-01 0.306E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.015816 0.146627 0.225512
3.61639 1.20186 7.19583 -0.070653 -0.048353 0.073113
2.93556 0.85095 14.25618 0.088235 0.178654 -0.223515
0.95336 3.86737 3.50655 -0.012083 -0.031276 0.108693
0.88511 3.71588 10.83686 -0.082782 0.449303 -0.472963
3.39957 3.60760 5.35624 -0.006939 0.010662 0.059863
3.33967 3.37193 12.56335 -0.092767 -0.217507 0.156753
1.23036 6.14443 8.94875 -0.122688 -0.227416 0.383028
3.67381 6.07690 7.18436 -0.028653 -0.000535 0.192307
3.24133 5.76615 14.45087 0.105644 -0.135656 -0.030166
1.08088 8.72505 3.43409 -0.003934 -0.005965 0.097011
0.83505 8.52989 10.86021 0.402169 -0.236401 0.141750
3.47900 8.48857 5.35309 -0.009796 -0.038279 0.069769
3.35333 8.16900 12.62502 0.026417 0.006835 0.352305
6.06295 1.68164 9.06016 0.027094 -0.024015 -0.078951
8.44711 0.95776 7.22042 0.090203 -0.009463 0.035733
7.89923 1.21356 14.47033 -0.057954 0.027180 0.128521
5.78885 3.58967 3.47989 0.043199 -0.033085 0.116808
5.82152 4.13223 10.79981 -0.300183 0.833666 -0.044404
8.22723 3.38064 5.37634 0.025242 0.039626 0.058257
8.14533 3.45153 12.55759 0.115780 -0.047172 0.149778
6.13485 6.60862 9.02305 -0.067712 -0.080152 0.248103
8.50944 5.88563 7.14719 0.084864 0.041239 0.167777
7.94747 6.41142 15.28273 -0.034179 -0.069405 0.140541
5.86005 8.46696 3.45793 0.045090 -0.000345 0.137328
5.72428 9.00627 10.85230 0.372729 -0.677697 0.724291
8.32562 8.27961 5.30484 0.003629 -0.001908 0.037817
8.16824 8.33923 12.77600 0.126780 0.097338 0.102955
9.39665 3.78499 15.25160 0.086168 -0.026081 -0.030822
5.24483 2.18168 15.24682 -0.030977 0.065830 -0.047395
5.53110 5.03778 16.55223 -0.142483 0.092607 -0.365255
0.67119 0.16173 2.42132 -0.003309 -0.003817 -0.021709
0.76780 0.29346 10.27278 -0.099907 -0.011239 -0.070266
2.91128 2.35946 6.28834 0.004813 0.042529 -0.038552
2.92699 1.79905 12.91418 0.050086 0.117138 0.034815
1.47831 2.63152 2.52086 0.012336 0.025681 -0.036801
1.49556 2.70844 9.72226 -0.031559 -0.235124 -0.197915
4.04844 4.78404 6.27610 0.018811 -0.110046 -0.081868
3.45111 4.25005 13.93216 -0.019814 -0.083347 0.001045
4.50654 3.02370 4.31286 0.060099 -0.015476 -0.057588
4.34341 3.66693 11.26079 -0.386757 -0.660386 1.094290
2.14386 4.25717 4.55451 -0.074500 0.022085 -0.053810
1.90596 3.95876 12.03441 -0.058230 0.024065 -0.119634
2.57870 0.69806 8.34730 0.060894 -0.010511 -0.092404
1.45806 0.69333 14.92429 -0.077819 -0.025566 0.030361
0.11021 1.42344 7.87481 -0.078884 0.008767 -0.100881
8.73857 2.26054 15.43378 -0.051915 -0.016707 0.015445
0.46855 5.08377 2.57039 0.003447 0.007142 -0.017271
0.66453 5.14960 10.10374 -0.269230 0.213455 -0.530923
2.97805 7.24526 6.28421 -0.014129 0.087972 -0.083695
3.72128 6.69904 13.19375 -0.045010 0.142183 -0.140013
1.58928 7.44464 2.49881 0.011275 -0.015086 -0.034348
1.37728 7.59736 9.65529 -0.035885 0.107521 -0.059875
4.08337 9.68223 6.28579 0.017928 -0.065364 -0.052020
3.65114 9.19849 13.85576 -0.014049 -0.253344 -0.124379
4.61780 7.90053 4.34818 0.046346 0.010200 -0.043863
4.25961 8.49336 11.33067 0.389273 0.129160 -0.411703
2.24916 9.12422 4.50229 -0.057790 0.023921 -0.047885
1.80284 8.39710 12.17363 -0.144455 0.035834 -0.136779
2.67365 5.63953 8.39714 0.098721 0.027939 -0.146655
0.25361 6.27231 7.66067 -0.052524 0.061556 -0.156268
8.98947 5.25207 15.92284 0.115682 -0.061114 0.086080
5.41072 9.63904 2.44869 0.008227 -0.004660 -0.034237
5.58200 0.79556 10.34351 0.094370 -0.043239 0.195417
7.93904 1.91280 6.00913 -0.030828 0.058995 -0.031595
7.63025 1.96767 13.03982 0.011075 0.134238 -0.105910
6.31234 2.32119 2.53686 -0.015769 0.009770 -0.031915
6.39338 3.17739 9.61049 0.092579 -0.090652 0.128755
8.53974 4.34863 6.64330 -0.020362 -0.123066 -0.111467
8.97713 4.18550 13.72840 -0.046736 -0.000740 -0.087174
9.47558 3.22251 4.35528 0.087515 -0.017447 -0.069359
9.19630 3.19497 11.41241 1.019489 -0.335255 -1.749797
6.95325 3.96298 4.55802 -0.078148 0.015203 -0.056385
6.85889 4.26067 12.05219 -0.068396 0.021492 -0.086699
7.36775 0.96360 8.43014 -0.060793 0.015210 0.009344
6.47765 1.04603 15.28993 0.088666 -0.039798 0.025108
4.92637 1.82554 7.91693 0.038099 0.005565 0.014940
3.81061 1.46100 15.50151 -0.033523 0.049064 0.125837
5.37401 4.77851 2.47698 -0.006290 0.017622 -0.055760
5.70209 5.65574 10.26315 -0.187832 0.106987 -0.419744
8.02405 6.79255 5.89061 -0.036389 0.075910 -0.069197
8.13445 7.00611 13.75016 0.080922 0.159911 -0.392146
6.35244 7.18407 2.51896 0.010622 0.004908 -0.036022
6.29235 8.10836 9.62738 0.000959 0.102214 -0.106461
8.64195 9.21814 6.59683 0.003133 -0.061960 -0.057654
8.58631 9.54639 13.93748 0.056003 -0.130661 -0.080410
9.57290 8.14634 4.28435 0.098622 -0.014400 -0.057681
9.10077 8.08767 11.38626 -0.887156 0.386778 1.948587
7.05564 8.87635 4.48975 -0.094224 0.042548 -0.075693
6.73343 8.83810 12.16801 -0.147147 -0.007682 -0.146932
7.53745 6.07474 8.42896 0.005449 -0.014862 -0.079442
6.51268 5.67712 15.37034 0.294512 0.060130 -0.534196
5.04257 6.65376 7.83014 -0.029284 0.019082 -0.118049
4.17868 5.81555 15.78257 -0.116376 0.110630 0.294110
5.37582 3.41188 16.28074 -0.074612 -0.129787 -0.097716
5.25678 2.62652 13.65176 -0.005918 0.076676 -0.056764
8.11849 7.61775 16.38223 0.048465 0.048084 0.078110
1.18062 3.58122 15.77127 -0.055721 -0.009351 0.010154
1.73210 6.33952 14.77502 0.258736 -0.123922 0.138697
6.57737 5.03824 17.86430 -0.178107 0.405193 0.379508
4.27890 5.67554 18.05905 -0.330443 0.290455 -0.205133
0.97890 1.10553 2.51757 -0.000223 -0.022139 -0.002705
1.91994 2.91559 1.70414 0.005298 -0.016549 0.014725
0.90863 5.97807 2.57133 0.002611 -0.004819 0.004206
2.02044 7.69333 1.66475 -0.003346 -0.012566 0.033817
5.74587 0.83143 2.53578 0.003634 -0.015068 -0.017128
6.68857 2.58671 1.68167 0.003144 -0.010765 0.015206
5.74850 5.70069 2.54215 0.012546 0.007887 0.003121
6.74205 7.43679 1.66582 0.009544 -0.018796 0.025095
5.97734 2.20599 13.12674 -0.079309 0.046109 0.086655
0.77286 0.14187 14.49959 -0.046532 -0.008646 0.000969
7.52009 8.37639 16.28354 0.038365 0.052660 -0.004507
1.44678 2.63712 15.79113 0.022799 0.056283 -0.012902
1.23566 5.94902 15.51891 0.064828 0.030721 -0.022465
7.53623 5.15443 17.73541 -0.258729 -0.032590 -0.239990
4.87439 6.12911 18.68636 0.061062 -0.041824 0.138534
3.77897 6.34435 17.49347 0.401698 -0.677958 0.562861
-----------------------------------------------------------------------------------
total drift: 0.068413 0.047107 0.053465
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1000664724 eV
energy without entropy= -846.1530258183 energy(sigma->0) = -846.11771959
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.988 0.504 2.124
4 0.627 0.982 0.503 2.113
5 0.625 0.999 0.532 2.156
6 0.619 0.975 0.509 2.103
7 0.606 0.928 0.473 2.007
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.625 0.978 0.502 2.105
11 0.627 0.983 0.505 2.114
12 0.620 0.980 0.514 2.113
13 0.619 0.974 0.508 2.101
14 0.624 0.989 0.519 2.133
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 2.045
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.029 0.555 2.220
22 0.619 0.988 0.526 2.134
23 0.621 0.988 0.524 2.133
24 0.621 0.951 0.475 2.046
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.079
27 0.617 0.980 0.518 2.116
28 0.598 0.886 0.427 1.912
29 0.624 0.958 0.476 2.058
30 0.624 0.968 0.489 2.081
31 0.590 0.881 0.440 1.911
32 1.239 2.975 0.009 4.222
33 1.232 2.998 0.005 4.236
34 1.235 2.988 0.006 4.228
35 1.236 2.970 0.006 4.212
36 1.238 2.973 0.010 4.221
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.006 0.006 4.248
40 1.235 2.991 0.006 4.231
41 1.233 2.979 0.005 4.217
42 1.234 2.992 0.005 4.231
43 1.238 3.008 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.973 0.009 4.221
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.229
51 1.237 2.988 0.006 4.231
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.232
55 1.241 2.986 0.007 4.233
56 1.235 2.992 0.006 4.232
57 1.232 3.004 0.005 4.241
58 1.234 2.993 0.005 4.232
59 1.233 2.991 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.240 2.950 0.006 4.197
63 1.239 2.972 0.009 4.221
64 1.235 2.992 0.006 4.232
65 1.234 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 2.996 0.007 4.244
71 1.230 3.007 0.005 4.241
72 1.233 3.021 0.006 4.259
73 1.233 2.997 0.005 4.234
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.240 2.953 0.006 4.199
77 1.231 3.005 0.005 4.241
78 1.242 2.975 0.007 4.225
79 1.239 2.974 0.009 4.222
80 1.234 3.001 0.006 4.240
81 1.235 2.995 0.006 4.236
82 1.229 2.972 0.004 4.205
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.237
85 1.232 2.999 0.005 4.237
86 1.233 2.946 0.005 4.184
87 1.229 3.010 0.004 4.244
88 1.238 2.953 0.006 4.197
89 1.233 2.996 0.005 4.234
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.983 0.006 4.229
93 1.231 3.007 0.005 4.243
94 1.237 2.967 0.005 4.209
95 1.229 2.992 0.005 4.226
96 1.244 2.980 0.010 4.235
97 1.244 2.954 0.011 4.209
98 1.245 2.955 0.011 4.212
99 1.244 2.952 0.010 4.206
100 1.238 2.961 0.010 4.209
101 1.252 2.942 0.014 4.209
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 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 0.151 0.006 0.000 0.157
115 0.152 0.006 0.000 0.158
116 0.152 0.006 0.000 0.158
117 0.140 0.005 0.000 0.146
--------------------------------------------------
tot 108.08 239.23 16.08 363.38
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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): 1077.598
User time (sec): 864.220
System time (sec): 213.377
Elapsed time (sec): 1078.191
Maximum memory used (kb): 950296.
Average memory used (kb): N/A
Minor page faults: 351899
Major page faults: 0
Voluntary context switches: 25646