iterations/neb0_image05_iter17_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 00:59:58
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.348 0.537- 43 1.64 39 1.65 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 0.326 0.594 0.617- 39 1.62 99 1.64 51 1.64 94 1.71
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 59 1.63 88 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.840 0.539- 57 1.62 51 1.62 55 1.63 59 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.122 0.617- 66 1.64 47 1.65 76 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 74 1.63 68 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.656 0.651- 97 1.64 92 1.65 82 1.67 62 1.68
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.856 0.545- 90 1.64 82 1.64 88 1.68 86 1.71
29 0.965 0.387 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.543 0.215 0.650- 78 1.63 95 1.63 96 1.66 76 1.68
31 0.572 0.514 0.707- 92 1.70 95 1.70 100 1.74 94 1.93
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 0.303 0.187 0.552- 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 0.357 0.439 0.596- 10 1.62 7 1.65
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 0.407 0.514- 5 1.60 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
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 0.377 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 0.592- 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 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.184 0.865 0.520- 12 1.63 14 1.63
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.926 0.539 0.679- 29 1.67 24 1.68
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.200 0.556- 21 1.64 17 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.436 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.148 0.662- 30 1.63 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.834 0.719 0.585- 28 1.64 24 1.67
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.594- 17 1.66 28 1.71
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.68
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.667 0.578 0.653- 24 1.65 31 1.70
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.410 0.607 0.681- 10 1.71 31 1.93
95 0.562 0.343 0.694- 30 1.63 31 1.70
96 0.542 0.270 0.583- 110 0.98 30 1.66
97 0.830 0.780 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.167 0.646 0.626- 114 0.98 10 1.64
100 0.683 0.488 0.765- 115 0.99 31 1.74
101 0.438 0.635 0.775- 116 0.95 117 1.14
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 0.615 0.228 0.560- 96 0.98
111 0.082 0.015 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.148 0.269 0.675- 98 0.98
114 0.118 0.614 0.660- 99 0.98
115 0.777 0.525 0.769- 100 0.99
116 0.498 0.607 0.805- 101 0.95
117 0.389 0.662 0.733- 101 1.14
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
0.302738180 0.088251980 0.608854540
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343084370 0.347746790 0.536705620
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.326041310 0.594132070 0.617358810
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343160500 0.839613780 0.538990210
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.813947880 0.121669530 0.616701970
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835567820 0.353045220 0.535954510
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.817390280 0.656380630 0.651342960
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838844130 0.855960150 0.544727730
0.964891150 0.387230020 0.650689190
0.543015810 0.215115520 0.650203190
0.572442700 0.513916570 0.707477460
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302701280 0.187057500 0.552305230
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.357132090 0.439397370 0.595504740
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195751710 0.406742900 0.513799140
0.264636230 0.071637870 0.356300840
0.151224070 0.071830970 0.637388470
0.011309780 0.146078830 0.336132900
0.896365780 0.230530910 0.658199040
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.376813430 0.687182680 0.562788890
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374922040 0.944000590 0.591540710
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184289220 0.865158530 0.519629600
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.925703430 0.539138980 0.678958270
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783679570 0.200258610 0.555975980
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920009210 0.428555770 0.585867540
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703351990 0.436076150 0.514474320
0.756106810 0.098888730 0.359836870
0.668173000 0.096870640 0.650991950
0.505562790 0.187344010 0.337930610
0.392685410 0.148486800 0.662411350
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.833528840 0.718595980 0.585397010
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886253170 0.978174470 0.593552980
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690720630 0.907111210 0.519188700
0.773522520 0.623413830 0.359786520
0.666991120 0.577837570 0.652871060
0.517488120 0.682834440 0.334225970
0.409714430 0.607412920 0.681354130
0.562148150 0.342790850 0.694350950
0.541972740 0.269908160 0.583335760
0.829594280 0.779741660 0.698916970
0.121335110 0.365982630 0.673112050
0.167420560 0.645969360 0.626137600
0.682847770 0.487526520 0.764731120
0.437838550 0.635147350 0.775480290
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
0.614959360 0.228145730 0.560137900
0.081701540 0.014825570 0.619040400
0.767971030 0.857729980 0.694919940
0.148423410 0.269111970 0.674636720
0.118253390 0.613547720 0.659820820
0.776943070 0.524686760 0.768919570
0.498237650 0.607295210 0.805207900
0.389092150 0.662181660 0.732820410
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
0.30273818 0.08825198 0.60885454
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34308437 0.34774679 0.53670562
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32604131 0.59413207 0.61735881
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34316050 0.83961378 0.53899021
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81394788 0.12166953 0.61670197
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83556782 0.35304522 0.53595451
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81739028 0.65638063 0.65134296
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83884413 0.85596015 0.54472773
0.96489115 0.38723002 0.65068919
0.54301581 0.21511552 0.65020319
0.57244270 0.51391657 0.70747746
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30270128 0.18705750 0.55230523
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35713209 0.43939737 0.59550474
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19575171 0.40674290 0.51379914
0.26463623 0.07163787 0.35630084
0.15122407 0.07183097 0.63738847
0.01130978 0.14607883 0.33613290
0.89636578 0.23053091 0.65819904
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37681343 0.68718268 0.56278889
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37492204 0.94400059 0.59154071
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18428922 0.86515853 0.51962960
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92570343 0.53913898 0.67895827
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78367957 0.20025861 0.55597598
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92000921 0.42855577 0.58586754
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70335199 0.43607615 0.51447432
0.75610681 0.09888873 0.35983687
0.66817300 0.09687064 0.65099195
0.50556279 0.18734401 0.33793061
0.39268541 0.14848680 0.66241135
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83352884 0.71859598 0.58539701
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88625317 0.97817447 0.59355298
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69072063 0.90711121 0.51918870
0.77352252 0.62341383 0.35978652
0.66699112 0.57783757 0.65287106
0.51748812 0.68283444 0.33422597
0.40971443 0.60741292 0.68135413
0.56214815 0.34279085 0.69435095
0.54197274 0.26990816 0.58333576
0.82959428 0.77974166 0.69891697
0.12133511 0.36598263 0.67311205
0.16742056 0.64596936 0.62613760
0.68284777 0.48752652 0.76473112
0.43783855 0.63514735 0.77548029
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
0.61495936 0.22814573 0.56013790
0.08170154 0.01482557 0.61904040
0.76797103 0.85772998 0.69491994
0.14842341 0.26911197 0.67463672
0.11825339 0.61354772 0.65982082
0.77694307 0.52468676 0.76891957
0.49823765 0.60729521 0.80520790
0.38909215 0.66218166 0.73282041
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.94997770 0.85995553 14.26404933
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34312389 3.38855600 12.57376752
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.17705086 5.78941301 14.46328465
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34386572 8.18146535 12.62729016
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.93136861 1.18558683 14.44789641
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14204022 3.44018560 12.55617075
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.96491245 6.39598290 15.25945444
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17396563 8.34074961 12.76170695
9.40220813 3.77329323 15.24413812
5.29131982 2.09615446 15.23275227
5.57806485 5.00776751 16.57455554
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94961814 1.82274814 12.93923019
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.48000937 4.28162858 13.95129449
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90746730 3.96343298 12.03712184
2.57870011 0.69806233 8.34730206
1.47357573 0.69994396 14.93253311
0.11020612 1.42343886 7.87481402
8.73447500 2.24636696 15.42007649
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.67179064 6.69612793 13.18483802
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65336033 9.19864383 13.85842646
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79577313 8.43038157 12.17371599
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.02035045 5.25354275 15.90641708
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63642451 1.95138398 13.02522735
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96486415 4.17598456 13.72551725
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85368686 4.24926555 12.05293974
7.36774671 0.96360343 8.43014304
6.51089153 0.94393851 15.25123109
4.92636561 1.82553998 7.91693019
3.82645229 1.44690289 15.51876114
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.12217175 7.00222918 13.71449382
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63593449 9.53164505 13.90556928
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73060285 8.83918191 12.16338672
7.53745096 6.07474385 8.42896346
6.49937491 5.63063419 15.29525427
5.04256984 6.65375729 7.83013907
3.99238851 5.91882586 15.96254652
5.47775146 3.34026374 16.26703186
5.28115581 2.63007148 13.66620352
8.08383213 7.59805225 16.37400312
1.18232814 3.56625186 15.76945371
1.63139951 6.29453215 14.66895133
6.65388718 4.75061442 17.91587597
4.26643894 6.18907903 18.16770408
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
5.99236079 2.22312500 13.12273148
0.79612595 0.14446510 14.50268040
7.48335547 8.35799540 16.28036198
1.44628520 2.62231315 15.80517319
1.15229887 5.97860532 15.45807103
7.57078190 5.11271569 18.01400163
4.85498710 5.91767886 18.86415301
3.79143842 6.45250999 17.16828206
--------------------------------------------------------------------------------------------------------
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 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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 : 2892
total energy-change (2. order) : 0.4227046E+04 (-0.2384859E+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 = 45944.60802646
-Hartree energ DENC = -76072.93039575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.15376620
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02385835
eigenvalues EBANDS = -1916.86873615
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.04643550 eV
energy without entropy = 4227.02257716 energy(sigma->0) = 4227.03848272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4652273E+04 (-0.4556667E+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 = 45944.60802646
-Hartree energ DENC = -76072.93039575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.15376620
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02398124
eigenvalues EBANDS = -6569.14231881
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.22702426 eV
energy without entropy = -425.25100550 energy(sigma->0) = -425.23501800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5148211E+03 (-0.5124988E+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 = 45944.60802646
-Hartree energ DENC = -76072.93039575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.15376620
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02329468
eigenvalues EBANDS = -7083.96270675
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.04809876 eV
energy without entropy = -940.07139344 energy(sigma->0) = -940.05586365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.1240019E+02 (-0.1235472E+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 = 45944.60802646
-Hartree energ DENC = -76072.93039575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.15376620
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02328604
eigenvalues EBANDS = -7096.36288698
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.44828762 eV
energy without entropy = -952.47157366 energy(sigma->0) = -952.45604963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3977671E+00 (-0.3972473E+00)
number of electron 560.0000304 magnetization
augmentation part 51.8653993 magnetization
Broyden mixing:
rms(total) = 0.80796E+01 rms(broyden)= 0.80740E+01
rms(prec ) = 0.83932E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45944.60802646
-Hartree energ DENC = -76072.93039575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.15376620
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02330052
eigenvalues EBANDS = -7096.76066853
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.84605470 eV
energy without entropy = -952.86935522 energy(sigma->0) = -952.85382154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1079129E+03 (-0.4712771E+02)
number of electron 560.0000252 magnetization
augmentation part 42.1685245 magnetization
Broyden mixing:
rms(total) = 0.37376E+01 rms(broyden)= 0.37352E+01
rms(prec ) = 0.37701E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1270
1.1270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45944.60802646
-Hartree energ DENC = -77380.79630445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.86767012
PAW double counting = 45640.74063711 -45244.00365762
entropy T*S EENTRO = 0.02517070
eigenvalues EBANDS = -5741.09186236
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.93314905 eV
energy without entropy = -844.95831975 energy(sigma->0) = -844.94153928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.3872251E+00 (-0.1431930E+01)
number of electron 560.0000252 magnetization
augmentation part 41.5207654 magnetization
Broyden mixing:
rms(total) = 0.14556E+01 rms(broyden)= 0.14553E+01
rms(prec ) = 0.14837E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
1.2704 1.2704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45944.60802646
-Hartree energ DENC = -77587.37463565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.50657217
PAW double counting = 64830.68233888 -64433.50843715
entropy T*S EENTRO = 0.02485402
eigenvalues EBANDS = -5545.20181362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.54592390 eV
energy without entropy = -844.57077792 energy(sigma->0) = -844.55420857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3223158E+00 (-0.9498160E-01)
number of electron 560.0000252 magnetization
augmentation part 41.7227820 magnetization
Broyden mixing:
rms(total) = 0.60129E+00 rms(broyden)= 0.60125E+00
rms(prec ) = 0.61889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5452
1.0803 1.0803 2.4749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45944.60802646
-Hartree energ DENC = -77689.34750714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.42502842
PAW double counting = 74604.23320256 -74207.12348510
entropy T*S EENTRO = 0.02495741
eigenvalues EBANDS = -5446.76100174
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.22360814 eV
energy without entropy = -844.24856555 energy(sigma->0) = -844.23192727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.4515261E-01 (-0.4247960E-01)
number of electron 560.0000253 magnetization
augmentation part 41.6522519 magnetization
Broyden mixing:
rms(total) = 0.97335E-01 rms(broyden)= 0.97178E-01
rms(prec ) = 0.10942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4078
2.5272 1.1256 1.1256 0.8527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45944.60802646
-Hartree energ DENC = -77817.67058316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.14898731
PAW double counting = 82264.44347850 -81867.87903660
entropy T*S EENTRO = 0.02068601
eigenvalues EBANDS = -5323.56718503
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.17845552 eV
energy without entropy = -844.19914153 energy(sigma->0) = -844.18535086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.6425288E-02 (-0.6597094E-02)
number of electron 560.0000252 magnetization
augmentation part 41.6214199 magnetization
Broyden mixing:
rms(total) = 0.66081E-01 rms(broyden)= 0.65983E-01
rms(prec ) = 0.75912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3517
2.5553 1.5014 0.9958 0.9958 0.7104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45944.60802646
-Hartree energ DENC = -77839.07378141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.68465639
PAW double counting = 82138.10589430 -81741.52757457
entropy T*S EENTRO = 0.02526526
eigenvalues EBANDS = -5302.71168765
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.17203023 eV
energy without entropy = -844.19729549 energy(sigma->0) = -844.18045199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.4134336E-02 (-0.1061424E-02)
number of electron 560.0000252 magnetization
augmentation part 41.6230651 magnetization
Broyden mixing:
rms(total) = 0.36776E-01 rms(broyden)= 0.36760E-01
rms(prec ) = 0.47175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4237
2.5590 2.1145 1.0273 1.0273 0.9070 0.9070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45944.60802646
-Hartree energ DENC = -77856.00927503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.90002817
PAW double counting = 81835.37067655 -81438.70964949
entropy T*S EENTRO = 0.02568948
eigenvalues EBANDS = -5286.07056303
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.16789590 eV
energy without entropy = -844.19358538 energy(sigma->0) = -844.17645906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.4782351E-02 (-0.6221016E-03)
number of electron 560.0000252 magnetization
augmentation part 41.6236992 magnetization
Broyden mixing:
rms(total) = 0.14515E-01 rms(broyden)= 0.14479E-01
rms(prec ) = 0.25329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4774
2.8887 2.5160 1.1504 1.1504 0.9972 0.8197 0.8197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45944.60802646
-Hartree energ DENC = -77876.24678542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.06708396
PAW double counting = 81493.02677841 -81096.28722488
entropy T*S EENTRO = 0.02605801
eigenvalues EBANDS = -5266.07422107
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.16311355 eV
energy without entropy = -844.18917156 energy(sigma->0) = -844.17179955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3076265E-03 (-0.6014489E-03)
number of electron 560.0000252 magnetization
augmentation part 41.6279427 magnetization
Broyden mixing:
rms(total) = 0.18543E-01 rms(broyden)= 0.18457E-01
rms(prec ) = 0.23249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3750
2.8160 2.5692 1.1292 1.1292 1.0151 1.0151 0.6632 0.6632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45944.60802646
-Hartree energ DENC = -77894.03800180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.16413418
PAW double counting = 81345.97795050 -80949.18629257
entropy T*S EENTRO = 0.02635330
eigenvalues EBANDS = -5248.43214698
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.16280592 eV
energy without entropy = -844.18915922 energy(sigma->0) = -844.17159035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.8775543E-03 (-0.2238647E-03)
number of electron 560.0000252 magnetization
augmentation part 41.6263298 magnetization
Broyden mixing:
rms(total) = 0.12091E-01 rms(broyden)= 0.12060E-01
rms(prec ) = 0.16937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3130
2.9233 2.5623 1.1447 1.1447 1.0534 1.0534 0.7076 0.7076 0.5203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45944.60802646
-Hartree energ DENC = -77897.52947706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.17877218
PAW double counting = 81366.76482184 -80969.98039523
entropy T*S EENTRO = 0.02649322
eigenvalues EBANDS = -5244.94909588
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.16368347 eV
energy without entropy = -844.19017670 energy(sigma->0) = -844.17251455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.1725242E-02 (-0.7672231E-04)
number of electron 560.0000252 magnetization
augmentation part 41.6255556 magnetization
Broyden mixing:
rms(total) = 0.78564E-02 rms(broyden)= 0.78487E-02
rms(prec ) = 0.12154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5089
3.7034 2.6790 2.4913 1.0558 1.0558 1.0288 1.0288 0.7220 0.6623 0.6623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45944.60802646
-Hartree energ DENC = -77903.92099101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.20930788
PAW double counting = 81397.77573397 -81000.98941760
entropy T*S EENTRO = 0.02659247
eigenvalues EBANDS = -5238.59183189
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.16540872 eV
energy without entropy = -844.19200119 energy(sigma->0) = -844.17427287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.5754707E-02 (-0.1732653E-03)
number of electron 560.0000252 magnetization
augmentation part 41.6245544 magnetization
Broyden mixing:
rms(total) = 0.52565E-02 rms(broyden)= 0.52500E-02
rms(prec ) = 0.64591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5703
4.8793 2.6339 2.5076 1.0240 1.0240 1.0934 1.0934 0.8269 0.8269 0.6823
0.6823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45944.60802646
-Hartree energ DENC = -77918.32444795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.25131096
PAW double counting = 81497.88603849 -81101.10405951
entropy T*S EENTRO = 0.02696119
eigenvalues EBANDS = -5224.23216404
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.17116342 eV
energy without entropy = -844.19812461 energy(sigma->0) = -844.18015048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1622342E-02 (-0.7769182E-04)
number of electron 560.0000252 magnetization
augmentation part 41.6242202 magnetization
Broyden mixing:
rms(total) = 0.31618E-02 rms(broyden)= 0.31574E-02
rms(prec ) = 0.39329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5327
5.2118 2.6405 2.4984 1.1192 1.1192 1.0437 1.0437 0.8503 0.8503 0.6649
0.6649 0.6863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45944.60802646
-Hartree energ DENC = -77921.90857638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.25994607
PAW double counting = 81487.28744198 -81090.50562864
entropy T*S EENTRO = 0.02716490
eigenvalues EBANDS = -5220.65833116
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.17278576 eV
energy without entropy = -844.19995067 energy(sigma->0) = -844.18184073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.9101393E-03 (-0.9526597E-05)
number of electron 560.0000252 magnetization
augmentation part 41.6243589 magnetization
Broyden mixing:
rms(total) = 0.19261E-02 rms(broyden)= 0.19250E-02
rms(prec ) = 0.26163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6456
5.9938 2.8342 2.4588 1.9766 1.0367 1.0367 1.0320 1.0320 0.9726 0.9726
0.6846 0.6846 0.6770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45944.60802646
-Hartree energ DENC = -77922.69955940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.25515846
PAW double counting = 81478.18977665 -81081.40863697
entropy T*S EENTRO = 0.02721768
eigenvalues EBANDS = -5219.86284979
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.17369590 eV
energy without entropy = -844.20091359 energy(sigma->0) = -844.18276847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.1222663E-02 (-0.6268149E-05)
number of electron 560.0000252 magnetization
augmentation part 41.6242629 magnetization
Broyden mixing:
rms(total) = 0.10316E-02 rms(broyden)= 0.10302E-02
rms(prec ) = 0.13518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7519
7.3704 3.1346 2.5202 2.4111 1.0831 1.0831 1.0616 1.0616 0.8915 0.8915
0.9056 0.7722 0.6700 0.6700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45944.60802646
-Hartree energ DENC = -77924.09109616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.24983198
PAW double counting = 81471.43664187 -81074.65770519
entropy T*S EENTRO = 0.02730247
eigenvalues EBANDS = -5218.46509099
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.17491857 eV
energy without entropy = -844.20222103 energy(sigma->0) = -844.18401939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2607
total energy-change (2. order) :-0.3455687E-03 (-0.3159159E-05)
number of electron 560.0000252 magnetization
augmentation part 41.6244689 magnetization
Broyden mixing:
rms(total) = 0.69411E-03 rms(broyden)= 0.69312E-03
rms(prec ) = 0.85685E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7065
7.4546 3.1989 2.5444 2.3872 0.9604 0.9604 1.1090 1.1090 1.0669 1.0669
0.8878 0.8278 0.6768 0.6768 0.6705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45944.60802646
-Hartree energ DENC = -77924.43461584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.24759563
PAW double counting = 81469.03972544 -81072.26053045
entropy T*S EENTRO = 0.02734826
eigenvalues EBANDS = -5218.11998464
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.17526414 eV
energy without entropy = -844.20261240 energy(sigma->0) = -844.18438022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1152490E-03 (-0.8872452E-06)
number of electron 560.0000252 magnetization
augmentation part 41.6244749 magnetization
Broyden mixing:
rms(total) = 0.44425E-03 rms(broyden)= 0.44324E-03
rms(prec ) = 0.56759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7382
7.6443 3.4029 2.6119 2.4008 1.5684 1.1562 1.1562 0.9524 0.9524 1.0536
1.0536 0.9037 0.9037 0.6734 0.6734 0.7048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45944.60802646
-Hartree energ DENC = -77924.51920985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.24809390
PAW double counting = 81469.13273746 -81072.35320472
entropy T*S EENTRO = 0.02737019
eigenvalues EBANDS = -5218.03636382
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.17537938 eV
energy without entropy = -844.20274958 energy(sigma->0) = -844.18450278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.7988180E-04 (-0.3798456E-06)
number of electron 560.0000252 magnetization
augmentation part 41.6245307 magnetization
Broyden mixing:
rms(total) = 0.35663E-03 rms(broyden)= 0.35614E-03
rms(prec ) = 0.42799E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8032
8.0135 4.0751 2.6610 2.4361 2.2989 1.1735 1.1735 1.0027 1.0027 1.0511
1.0511 0.8827 0.8827 0.8829 0.6741 0.6741 0.7193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45944.60802646
-Hartree energ DENC = -77924.59323720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.24822453
PAW double counting = 81468.68380126 -81071.90383365
entropy T*S EENTRO = 0.02739183
eigenvalues EBANDS = -5217.96300348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.17545927 eV
energy without entropy = -844.20285109 energy(sigma->0) = -844.18458987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3018302E-04 (-0.3172295E-06)
number of electron 560.0000252 magnetization
augmentation part 41.6244867 magnetization
Broyden mixing:
rms(total) = 0.15026E-03 rms(broyden)= 0.14921E-03
rms(prec ) = 0.19633E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8254
8.1846 4.5522 2.9255 2.5194 2.2206 1.1674 1.1674 1.1972 1.1972 0.9531
0.9531 1.0212 1.0212 0.8602 0.8602 0.6735 0.6735 0.7098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45944.60802646
-Hartree energ DENC = -77924.64224221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.24931863
PAW double counting = 81469.32621432 -81072.54616746
entropy T*S EENTRO = 0.02741645
eigenvalues EBANDS = -5217.91522664
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.17548945 eV
energy without entropy = -844.20290590 energy(sigma->0) = -844.18462827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.5627240E-05 (-0.2194604E-06)
number of electron 560.0000252 magnetization
augmentation part 41.6244867 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45944.60802646
-Hartree energ DENC = -77924.65112715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.24992313
PAW double counting = 81469.40236450 -81072.62224117
entropy T*S EENTRO = 0.02743221
eigenvalues EBANDS = -5217.90704406
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.17549508 eV
energy without entropy = -844.20292728 energy(sigma->0) = -844.18463915
--------------------------------------------------------------------------------------------------------
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 -90.2185 2 -90.2486 3 -90.0708 4 -89.9788 5 -89.9702
6 -90.2088 7 -90.3125 8 -90.1121 9 -90.1953 10 -90.0779
11 -89.9550 12 -90.3100 13 -90.1974 14 -90.1602 15 -90.3598
16 -90.2282 17 -91.0144 18 -89.9923 19 -90.2652 20 -90.1789
21 -90.3136 22 -90.1526 23 -90.1262 24 -90.5600 25 -89.9740
26 -90.4416 27 -90.1752 28 -91.0525 29 -90.6664 30 -90.4363
31 -91.1854 32 -75.4846 33 -76.1964 34 -76.1196 35 -75.8972
36 -76.4993 37 -76.0218 38 -76.1142 39 -75.7398 40 -76.0677
41 -76.1248 42 -76.0754 43 -75.6397 44 -76.1236 45 -76.2019
46 -76.1277 47 -76.5759 48 -75.5122 49 -75.8998 50 -76.0741
51 -75.9791 52 -76.4768 53 -76.1245 54 -76.1282 55 -76.0827
56 -76.0574 57 -76.1916 58 -76.0571 59 -76.2363 60 -76.0576
61 -76.0176 62 -76.4083 63 -75.5140 64 -76.3841 65 -76.1027
66 -76.7689 67 -76.5473 68 -76.3190 69 -76.0835 70 -76.4517
71 -76.0776 72 -76.2277 73 -76.0604 74 -76.4056 75 -76.1952
76 -76.5989 77 -76.2188 78 -76.1721 79 -75.5400 80 -76.0003
81 -76.0632 82 -76.3847 83 -76.5390 84 -76.1315 85 -76.1252
86 -76.7805 87 -76.0568 88 -76.3986 89 -76.0447 90 -76.3256
91 -76.1086 92 -75.9005 93 -76.1238 94 -76.1745 95 -76.0200
96 -76.2596 97 -76.1891 98 -76.2084 99 -75.9133 100 -75.6733
101 -75.3640 102 -38.9731 103 -40.7197 104 -39.0118 105 -40.6876
106 -38.9849 107 -40.7590 108 -39.0170 109 -40.7518 110 -40.2375
111 -40.2229 112 -40.4304 113 -40.0630 114 -39.9740 115 -39.7915
116 -40.1440 117 -38.5136
E-fermi : -1.9015 XC(G=0): -6.1470 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7848 2.00000
3 -21.6439 2.00000
4 -21.5806 2.00000
5 -21.5351 2.00000
6 -21.4423 2.00000
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256 -3.0485 2.00000
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258 -3.0218 2.00000
259 -3.0062 2.00000
260 -2.9755 2.00000
261 -2.9613 2.00000
262 -2.9461 2.00000
263 -2.9333 2.00000
264 -2.9039 2.00000
265 -2.8421 2.00000
266 -2.8146 2.00000
267 -2.7997 2.00000
268 -2.7807 2.00000
269 -2.7623 2.00000
270 -2.7434 2.00000
271 -2.6989 2.00000
272 -2.6354 2.00000
273 -2.6041 2.00001
274 -2.5926 2.00001
275 -2.5703 2.00002
276 -2.5200 2.00011
277 -2.4513 2.00071
278 -2.3633 2.00520
279 -2.1474 2.07091
280 -2.0447 1.93079
281 2.3886 -0.00000
282 3.0581 -0.00000
283 3.1925 -0.00000
284 3.7412 0.00000
285 4.3245 0.00000
286 4.3862 0.00000
287 4.4101 0.00000
288 4.4492 0.00000
289 4.6422 0.00000
290 4.6921 0.00000
291 4.8344 0.00000
292 4.9524 0.00000
293 5.1067 0.00000
294 5.2104 0.00000
295 5.2476 0.00000
296 5.3013 0.00000
297 5.3221 0.00000
298 5.3739 0.00000
299 5.4655 0.00000
300 5.4673 0.00000
301 5.5111 0.00000
302 5.5745 0.00000
303 5.6874 0.00000
304 5.7601 0.00000
305 5.8078 0.00000
306 5.8793 0.00000
307 5.9649 0.00000
308 6.0024 0.00000
309 6.0891 0.00000
310 6.1000 0.00000
311 6.1948 0.00000
312 6.2183 0.00000
313 6.2313 0.00000
314 6.2443 0.00000
315 6.3351 0.00000
316 6.3594 0.00000
317 6.3716 0.00000
318 6.4179 0.00000
319 6.4323 0.00000
320 6.4741 0.00000
321 6.5674 0.00000
322 6.5732 0.00000
323 6.5887 0.00000
324 6.6202 0.00000
325 6.6454 0.00000
326 6.6630 0.00000
327 6.7127 0.00000
328 6.7520 0.00000
329 6.7953 0.00000
330 6.8066 0.00000
331 6.8485 0.00000
332 6.8647 0.00000
333 6.8880 0.00000
334 6.9162 0.00000
335 6.9428 0.00000
336 6.9684 0.00000
337 6.9945 0.00000
338 7.0330 0.00000
339 7.0718 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7444 2.00000
3 -21.6906 2.00000
4 -21.6126 2.00000
5 -21.5229 2.00000
6 -21.4818 2.00000
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339 7.1003 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.199 26.792 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.792 37.391 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.985 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.985 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.985
-0.004 -0.005 7.985 -0.000 0.000 14.902 -0.001 0.000
-0.002 -0.002 -0.000 7.985 -0.000 -0.001 14.902 -0.001
-0.002 -0.003 0.000 -0.000 7.985 0.000 -0.001 14.902
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.010 0.076 -0.081 -0.006 -0.033
-7.078 3.881 -0.118 -0.005 -0.042 0.047 0.003 0.019
0.200 -0.118 5.979 0.059 -0.119 -1.968 -0.016 0.046
0.010 -0.005 0.059 6.441 0.021 -0.016 -2.147 -0.009
0.076 -0.042 -0.119 0.021 5.976 0.046 -0.009 -1.965
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-0.033 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57489.90084 57489.76773-69035.24913 -50.85475 335.41103 -101.11765
Hartree 67527.57385 67240.95525-56843.80000 10.73481 379.93389 -66.01391
E(xc) -2609.00195 -2607.45841 -2608.46085 0.67491 -0.16524 -0.12454
Local ************************117981.97259 54.57774 -736.37822 140.76921
n-local -801.85757 -795.49100 -782.60729 -11.08740 -4.16780 -0.88385
augment 335.74452 331.61315 329.48162 0.54696 1.68091 1.76808
Kinetic 10530.54043 10464.71705 10427.92993 6.75419 24.34404 24.19663
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.7059000 -31.8606560 -47.1359352 11.3464560 0.6586131 -1.4060394
in kB -19.2347011 -22.9473710 -33.9492631 8.1721901 0.4743605 -1.0126881
external PRESSURE = -25.3771118 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.875E+02 -.148E+03 -.694E+03 -.999E+02 0.170E+03 0.667E+03 0.128E+02 -.224E+02 0.278E+02 -.709E-06 0.161E-03 0.183E-02
-.679E+02 0.454E+02 -.905E+03 0.505E+02 -.675E+02 0.924E+03 0.168E+02 0.230E+02 -.185E+02 -.395E-03 0.181E-03 0.629E-03
0.111E+03 -.120E+03 -.811E+03 -.129E+03 0.127E+03 0.805E+03 0.181E+02 -.717E+01 0.500E+01 0.694E-05 -.323E-03 0.454E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 -.152E-04 -.546E-04 0.387E-05
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.977E-04 -.109E-03 0.964E-04
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 -.980E-05 -.132E-04 0.600E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 -.986E-04 0.158E-04 0.940E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 -.685E-05 -.487E-04 0.301E-04
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.369E-04 -.107E-03 0.112E-03
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 -.292E-04 -.563E-04 0.755E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.394E-04 0.131E-04 0.110E-03
-.311E+02 0.389E+02 -.279E+02 0.367E+02 -.421E+02 0.233E+02 -.557E+01 0.314E+01 0.450E+01 0.156E-03 -.990E-04 0.119E-03
0.457E+02 0.544E+02 -.954E+02 -.516E+02 -.591E+02 0.920E+02 0.580E+01 0.467E+01 0.341E+01 -.301E-05 0.185E-04 0.235E-03
0.477E+02 -.750E+02 -.145E+03 -.527E+02 0.815E+02 0.145E+03 0.501E+01 -.655E+01 0.545E+00 0.857E-04 -.239E-03 0.214E-03
-.248E+02 0.747E+02 -.162E+03 0.272E+02 -.824E+02 0.162E+03 -.236E+01 0.775E+01 -.413E+00 -.264E-04 0.590E-04 0.304E-03
0.291E+02 -.388E+01 -.198E+03 -.333E+02 0.138E+01 0.205E+03 0.420E+01 0.253E+01 -.657E+01 -.306E-04 -.164E-05 0.354E-03
-.852E+02 -.270E+02 -.154E+03 0.914E+02 0.297E+02 0.154E+03 -.719E+01 -.263E+01 -.992E+00 -.756E-04 0.339E-05 0.315E-04
-.377E+02 0.984E+01 -.178E+03 0.435E+02 -.122E+02 0.185E+03 -.541E+01 0.261E+01 -.641E+01 -.138E-03 0.202E-04 -.282E-03
0.489E+02 -.542E+02 -.125E+03 -.495E+02 0.545E+02 0.124E+03 0.176E+01 -.134E+01 0.184E+01 0.935E-04 -.607E-04 0.340E-03
-----------------------------------------------------------------------------------------------
-.103E+03 -.748E+02 0.574E+02 0.618E-12 -.853E-13 -.207E-11 0.103E+03 0.749E+02 -.574E+02 -.120E-03 -.813E-03 0.651E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.001233 0.075871 0.145937
3.61639 1.20186 7.19583 -0.064090 -0.051602 -0.007702
2.94998 0.85996 14.26405 0.023338 -0.024639 -0.054999
0.95336 3.86737 3.50655 -0.009776 -0.028292 0.040904
0.88511 3.71588 10.83686 -0.117925 0.454766 -0.517239
3.39957 3.60760 5.35624 -0.009168 0.011446 -0.019166
3.34312 3.38856 12.57377 0.098293 0.073237 0.230741
1.23036 6.14443 8.94875 -0.102536 -0.213130 0.271276
3.67381 6.07690 7.18436 -0.022083 0.002078 0.105101
3.17705 5.78941 14.46328 0.341954 -0.017356 0.383852
1.08088 8.72505 3.43409 0.000603 -0.006407 0.024419
0.83505 8.52989 10.86021 0.265674 -0.131208 -0.029016
3.47900 8.48857 5.35309 -0.010441 -0.034044 -0.011703
3.34387 8.18147 12.62729 0.044100 -0.058770 0.052745
6.06295 1.68164 9.06016 0.025183 -0.046677 -0.139169
8.44711 0.95776 7.22042 0.075163 -0.019719 -0.041615
7.93137 1.18559 14.44790 -0.093931 -0.015199 0.027305
5.78885 3.58967 3.47989 0.044132 -0.030182 0.051059
5.82152 4.13223 10.79981 -0.292258 0.834014 -0.176863
8.22723 3.38064 5.37634 0.024709 0.044476 -0.021161
8.14204 3.44019 12.55617 0.027911 -0.008375 0.001588
6.13485 6.60862 9.02305 -0.059744 -0.062712 0.176815
8.50944 5.88563 7.14719 0.061153 0.032298 0.083760
7.96491 6.39598 15.25945 -0.699046 -0.217493 0.008557
5.86005 8.46696 3.45793 0.044884 0.002059 0.066242
5.72428 9.00627 10.85230 0.341717 -0.649783 0.616923
8.32562 8.27961 5.30484 0.004158 0.008505 -0.043316
8.17397 8.34075 12.76171 -0.016319 0.078415 -0.014293
9.40221 3.77329 15.24414 0.043293 -0.055628 0.039325
5.29132 2.09615 15.23275 -0.083766 0.697903 0.357430
5.57806 5.00777 16.57456 0.493572 -0.241269 -0.157915
0.67119 0.16173 2.42132 -0.008898 -0.012008 -0.006101
0.76780 0.29346 10.27278 -0.116518 0.024788 -0.103323
2.91128 2.35946 6.28834 0.002652 0.023989 0.002901
2.94962 1.82275 12.93923 -0.034624 0.056133 -0.026478
1.47831 2.63152 2.52086 0.010601 0.031734 -0.014342
1.49556 2.70844 9.72226 -0.021742 -0.163253 -0.103792
4.04844 4.78404 6.27610 0.022011 -0.089095 -0.039527
3.48001 4.28163 13.95129 0.039532 -0.027197 0.058867
4.50654 3.02370 4.31286 0.042713 -0.020265 -0.021232
4.34341 3.66693 11.26079 -0.506408 -0.660257 1.269929
2.14386 4.25717 4.55451 -0.053655 0.023376 -0.013269
1.90747 3.96343 12.03712 0.024474 0.017816 0.012780
2.57870 0.69806 8.34730 0.039041 -0.003701 -0.048315
1.47358 0.69994 14.93253 -0.071310 -0.000115 0.000275
0.11021 1.42344 7.87481 -0.047880 0.023570 -0.057462
8.73447 2.24637 15.42008 0.023304 0.045398 0.024891
0.46855 5.08377 2.57039 -0.003870 -0.004191 -0.000461
0.66453 5.14960 10.10374 -0.252013 0.163245 -0.459221
2.97805 7.24526 6.28421 -0.016548 0.064890 -0.039085
3.67179 6.69613 13.18484 0.092403 0.132364 0.180628
1.58928 7.44464 2.49881 0.007638 -0.010707 -0.008273
1.37728 7.59736 9.65529 -0.024123 0.111710 0.016544
4.08337 9.68223 6.28579 0.020363 -0.044569 -0.010551
3.65336 9.19864 13.85843 -0.024757 -0.065564 -0.057061
4.61780 7.90053 4.34818 0.028112 0.003357 -0.004563
4.25961 8.49336 11.33067 0.244518 0.072701 -0.239185
2.24916 9.12422 4.50229 -0.036521 0.026016 -0.004858
1.79577 8.43038 12.17372 0.034430 -0.035514 0.004959
2.67365 5.63953 8.39714 0.069129 0.022890 -0.094599
0.25361 6.27231 7.66067 -0.022211 0.062001 -0.101011
9.02035 5.25354 15.90642 -0.143856 0.098327 -0.003922
5.41072 9.63904 2.44869 0.006796 -0.011465 -0.013994
5.58200 0.79556 10.34351 0.081912 -0.035748 0.204483
7.93904 1.91280 6.00913 -0.028841 0.040387 0.006553
7.63642 1.95138 13.02523 0.034335 0.029158 -0.020992
6.31234 2.32119 2.53686 -0.015540 0.017177 -0.012113
6.39338 3.17739 9.61049 0.078414 -0.070607 0.154140
8.53974 4.34863 6.64330 -0.013123 -0.102845 -0.066673
8.96486 4.17598 13.72552 0.032896 0.038726 0.034853
9.47558 3.22251 4.35528 0.068744 -0.025956 -0.031942
9.19630 3.19497 11.41241 1.113883 -0.317542 -1.781543
6.95325 3.96298 4.55802 -0.059511 0.016345 -0.017569
6.85369 4.24927 12.05294 0.016745 0.010366 -0.014164
7.36775 0.96360 8.43014 -0.072991 0.022134 0.045261
6.51089 0.94394 15.25123 -0.151511 0.175743 0.020342
4.92637 1.82554 7.91693 0.052970 0.012105 0.049802
3.82645 1.44690 15.51876 0.209555 0.005708 -0.008668
5.37401 4.77851 2.47698 -0.007711 0.007069 -0.037340
5.70209 5.65574 10.26315 -0.184789 0.072582 -0.364964
8.02405 6.79255 5.89061 -0.033522 0.053785 -0.028441
8.12217 7.00223 13.71449 0.095623 -0.139613 0.199219
6.35244 7.18407 2.51896 0.010958 0.008995 -0.012856
6.29235 8.10836 9.62738 -0.007428 0.099985 -0.092161
8.64195 9.21814 6.59683 0.008798 -0.042745 -0.013900
8.63593 9.53165 13.90557 0.026096 0.017195 -0.011899
9.57290 8.14634 4.28435 0.077913 -0.023988 -0.018282
9.10077 8.08767 11.38626 -0.725870 0.343752 1.658809
7.05564 8.87635 4.48975 -0.074677 0.044153 -0.035733
6.73060 8.83918 12.16339 0.032885 0.005833 0.000651
7.53745 6.07474 8.42896 -0.006142 -0.013132 -0.039408
6.49937 5.63063 15.29525 -0.229576 0.215769 0.819396
5.04257 6.65376 7.83014 -0.014143 0.018727 -0.079605
3.99239 5.91883 15.96255 0.481995 -0.798114 -1.084988
5.47775 3.34026 16.26703 -0.542172 0.860434 -0.089918
5.28116 2.63007 13.66620 -0.017341 -0.135323 0.042851
8.08383 7.59805 16.37400 0.011168 -0.082373 -0.059887
1.18233 3.56625 15.76945 -0.041262 -0.042703 -0.037934
1.63140 6.29453 14.66895 0.291239 -0.029008 0.273788
6.65389 4.75061 17.91588 -0.625310 0.850200 -0.419045
4.26644 6.18908 18.16770 -0.103428 -0.495945 -1.262545
0.97890 1.10553 2.51757 0.002642 -0.016628 -0.007295
1.91994 2.91559 1.70414 0.006980 -0.015684 0.005451
0.90863 5.97807 2.57133 0.008096 0.005460 -0.002384
2.02044 7.69333 1.66475 -0.000586 -0.011981 0.019733
5.74587 0.83143 2.53578 0.004497 -0.013346 -0.022372
6.68857 2.58671 1.68167 0.002513 -0.011367 0.008977
5.74850 5.70069 2.54215 0.014209 0.014889 -0.002850
6.74205 7.43679 1.66582 0.007529 -0.017400 0.015470
5.99236 2.22312 13.12273 -0.030748 -0.013608 -0.027960
0.79613 0.14447 14.50268 -0.084755 -0.041596 -0.021743
7.48336 8.35800 16.28036 0.037481 -0.031553 -0.007446
1.44629 2.62231 15.80517 0.005046 0.040272 -0.009267
1.15230 5.97861 15.45807 -0.010812 0.024271 0.046319
7.57078 5.11272 18.01400 -1.000805 0.051129 -0.506186
4.85499 5.91768 18.86415 0.460805 0.206885 0.708936
3.79144 6.45251 17.16828 1.106362 -1.039413 0.384063
-----------------------------------------------------------------------------------
total drift: 0.027257 0.020480 0.042624
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.1754950763 eV
energy without entropy= -844.2029272834 energy(sigma->0) = -844.18463915
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.990 0.506 2.127
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.604 0.920 0.467 1.990
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.947 0.465 2.035
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.508 2.102
14 0.625 0.989 0.518 2.131
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.559 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.616 0.925 0.449 1.991
25 0.629 0.983 0.500 2.112
26 0.616 0.966 0.503 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.939
29 0.623 0.954 0.472 2.050
30 0.623 0.961 0.480 2.065
31 0.588 0.776 0.329 1.693
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 2.994 0.006 4.235
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.007 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.240 2.972 0.010 4.222
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.984 0.006 4.228
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.002 0.005 4.240
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.233
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.241 2.948 0.006 4.195
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.001 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.241 2.949 0.007 4.196
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.222
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.970 0.004 4.203
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.242 2.945 0.006 4.193
93 1.231 3.007 0.005 4.242
94 1.246 2.894 0.005 4.145
95 1.230 2.965 0.004 4.200
96 1.246 2.979 0.010 4.235
97 1.244 2.952 0.011 4.206
98 1.246 2.955 0.011 4.212
99 1.246 2.954 0.011 4.211
100 1.242 2.914 0.008 4.165
101 1.225 2.951 0.007 4.183
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 0.154
111 0.148 0.006 0.000 0.155
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.146 0.005 0.000 0.151
116 0.151 0.007 0.000 0.158
117 0.101 0.005 0.000 0.106
--------------------------------------------------
tot 108.02 238.87 15.90 362.79
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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): 1066.833
User time (sec): 876.370
System time (sec): 190.463
Elapsed time (sec): 1067.270
Maximum memory used (kb): 942212.
Average memory used (kb): N/A
Minor page faults: 324258
Major page faults: 0
Voluntary context switches: 22360