./iterations/neb0_image05_iter9_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 2025.06.30 22:13:02
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.348 0.537- 39 1.63 43 1.64 35 1.65 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 0.325 0.594 0.617- 39 1.63 99 1.65 51 1.65 94 1.68
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- 51 1.61 57 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 0.121 0.617- 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 0.353 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 0.818 0.657 0.651- 97 1.63 92 1.63 82 1.65 62 1.68
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
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 1.65 88 1.68 86 1.71
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.543 0.214 0.650- 95 1.61 78 1.61 96 1.64 76 1.66
31 0.577 0.507 0.704- 92 1.65 95 1.68 100 1.77 94 2.01
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 1.65
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 0.438 0.595- 10 1.63 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 0.407 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.152 0.072 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.230 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 0.688 0.562- 14 1.61 10 1.65
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 0.925 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 0.428 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 0.515- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.651- 17 1.65 30 1.66
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.150 0.662- 30 1.61 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 0.833 0.718 0.586- 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 0.886 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 0.671 0.577 0.653- 24 1.63 31 1.65
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.407 0.607 0.680- 10 1.68 31 2.01
95 0.566 0.337 0.695- 30 1.61 31 1.68
96 0.542 0.270 0.584- 110 0.98 30 1.64
97 0.829 0.779 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.165 0.646 0.626- 114 0.98 10 1.65
100 0.685 0.485 0.764- 115 1.02 31 1.77
101 0.430 0.643 0.777- 116 1.18
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 0.613 0.660- 99 0.98
115 0.781 0.523 0.771- 100 1.02
116 0.510 0.598 0.810- 101 1.18
117 0.367 0.683 0.731-
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
0.303451520 0.088544950 0.609008740
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342948880 0.347563120 0.536627400
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.324738980 0.593601720 0.616688350
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343132010 0.839893210 0.538989610
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.813579930 0.121363620 0.616650370
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835865080 0.353007510 0.535957590
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.818252190 0.657240610 0.651289760
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838809360 0.855758720 0.544726820
0.965272520 0.387061710 0.650656640
0.543348040 0.213870790 0.649879630
0.577249020 0.507251960 0.704241280
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302612380 0.187082980 0.552368840
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.356907670 0.438371010 0.594973070
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195638110 0.406639250 0.513734410
0.264636230 0.071637870 0.356300840
0.151543800 0.071781590 0.637411850
0.011309780 0.146078830 0.336132900
0.896541900 0.230268310 0.658196430
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.376819730 0.687657130 0.562251200
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374886770 0.944096070 0.591574980
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184232790 0.865128870 0.519576800
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.925379190 0.539444940 0.678675600
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783564210 0.200380120 0.555986150
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.919872370 0.428344170 0.585948430
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703428020 0.435992970 0.514545320
0.756106810 0.098888730 0.359836870
0.668105260 0.097509280 0.651013730
0.505562790 0.187344010 0.337930610
0.393707790 0.149822760 0.662460840
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.832894790 0.718219050 0.585669670
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886246530 0.977961610 0.593544580
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690856510 0.907012490 0.519251690
0.773522520 0.623413830 0.359786520
0.670870330 0.577194280 0.653043860
0.517488120 0.682834440 0.334225970
0.406755490 0.607186360 0.679722270
0.566323380 0.337206590 0.694658130
0.542120440 0.269912780 0.583703220
0.829139260 0.779372840 0.698728010
0.120979000 0.365965530 0.673178650
0.165453040 0.646491220 0.625737830
0.684852320 0.485210750 0.764340830
0.429574420 0.643111930 0.777233740
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
0.614616400 0.228221990 0.560330330
0.081789250 0.014778910 0.619048850
0.768018220 0.857541840 0.694842670
0.148247840 0.269345780 0.674646990
0.118421480 0.613221930 0.659930130
0.781445270 0.523339950 0.770523850
0.509972020 0.597736270 0.810065790
0.366988650 0.682516670 0.731208350
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
0.30345152 0.08854495 0.60900874
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34294888 0.34756312 0.53662740
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32473898 0.59360172 0.61668835
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34313201 0.83989321 0.53898961
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81357993 0.12136362 0.61665037
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83586508 0.35300751 0.53595759
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81825219 0.65724061 0.65128976
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83880936 0.85575872 0.54472682
0.96527252 0.38706171 0.65065664
0.54334804 0.21387079 0.64987963
0.57724902 0.50725196 0.70424128
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30261238 0.18708298 0.55236884
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35690767 0.43837101 0.59497307
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19563811 0.40663925 0.51373441
0.26463623 0.07163787 0.35630084
0.15154380 0.07178159 0.63741185
0.01130978 0.14607883 0.33613290
0.89654190 0.23026831 0.65819643
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37681973 0.68765713 0.56225120
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37488677 0.94409607 0.59157498
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18423279 0.86512887 0.51957680
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92537919 0.53944494 0.67867560
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78356421 0.20038012 0.55598615
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.91987237 0.42834417 0.58594843
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70342802 0.43599297 0.51454532
0.75610681 0.09888873 0.35983687
0.66810526 0.09750928 0.65101373
0.50556279 0.18734401 0.33793061
0.39370779 0.14982276 0.66246084
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83289479 0.71821905 0.58566967
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88624653 0.97796161 0.59354458
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69085651 0.90701249 0.51925169
0.77352252 0.62341383 0.35978652
0.67087033 0.57719428 0.65304386
0.51748812 0.68283444 0.33422597
0.40675549 0.60718636 0.67972227
0.56632338 0.33720659 0.69465813
0.54212044 0.26991278 0.58370322
0.82913926 0.77937284 0.69872801
0.12097900 0.36596553 0.67317865
0.16545304 0.64649122 0.62573783
0.68485232 0.48521075 0.76434083
0.42957442 0.64311193 0.77723374
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
0.61461640 0.22822199 0.56033033
0.08178925 0.01477891 0.61904885
0.76801822 0.85754184 0.69484267
0.14824784 0.26934578 0.67464699
0.11842148 0.61322193 0.65993013
0.78144527 0.52333995 0.77052385
0.50997202 0.59773627 0.81006579
0.36698865 0.68251667 0.73120835
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95692872 0.86281033 14.26766188
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34180363 3.38676626 12.57193501
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.16436054 5.78424511 14.44757732
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34358811 8.18418820 12.62727611
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.92778318 1.18260595 14.44668754
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14493682 3.43981814 12.55624291
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.97331118 6.40436282 15.25820808
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17362682 8.33878681 12.76168563
9.40592432 3.77165316 15.24337555
5.29455717 2.08402542 15.22517201
5.62489917 4.94282542 16.49873935
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94875187 1.82299642 12.94072043
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.47782255 4.27162740 13.93883869
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90636035 3.96242298 12.03560536
2.57870011 0.69806233 8.34730206
1.47669128 0.69946278 14.93308085
0.11020612 1.42343886 7.87481402
8.73619117 2.24380810 15.42001534
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.67185203 6.70075113 13.17224119
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65301665 9.19957422 13.85922933
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79522326 8.43009255 12.17247901
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.01719095 5.25652412 15.89979478
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63530040 1.95256801 13.02546561
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96353073 4.17392266 13.72741231
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85442772 4.24845502 12.05460310
7.36774671 0.96360343 8.43014304
6.51023145 0.95016163 15.25174134
4.92636561 1.82553998 7.91693019
3.83641469 1.45992092 15.51992057
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.11599336 6.99855625 13.72088161
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63586979 9.52957088 13.90537249
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73192691 8.83821995 12.16486243
7.53745096 6.07474385 8.42896346
6.53717517 5.62436577 15.29930258
5.04256984 6.65375729 7.83013907
3.96355566 5.91661819 15.92431583
5.51843624 3.28584892 16.27422838
5.28259505 2.63011650 13.67481225
8.07939827 7.59445835 16.36957623
1.17885809 3.56608523 15.77101400
1.61222737 6.29961732 14.65958565
6.67342016 4.72804882 17.90673238
4.18591061 6.26668844 18.20878335
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
5.98901888 2.22386810 13.12723967
0.79698062 0.14401043 14.50287836
7.48381530 8.35616210 16.27855172
1.44457439 2.62459147 15.80541379
1.15393680 5.97543072 15.46063191
7.61465277 5.09959194 18.05158619
4.96933055 5.82453349 18.97796211
3.57605484 6.65066084 17.13051524
--------------------------------------------------------------------------------------------------------
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 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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) : 0.4221478E+04 (-0.2384025E+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 = 45951.37477737
-Hartree energ DENC = -76089.81196263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.42814973
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02772856
eigenvalues EBANDS = -1911.60068897
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.47792046 eV
energy without entropy = 4221.45019190 energy(sigma->0) = 4221.46867761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4645119E+04 (-0.4548631E+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 = 45951.37477737
-Hartree energ DENC = -76089.81196263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.42814973
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00964866
eigenvalues EBANDS = -6556.70118939
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.64065986 eV
energy without entropy = -423.65030852 energy(sigma->0) = -423.64387608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5144554E+03 (-0.5120918E+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 = 45951.37477737
-Hartree energ DENC = -76089.81196263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.42814973
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02511571
eigenvalues EBANDS = -7071.17208301
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -938.09608643 eV
energy without entropy = -938.12120214 energy(sigma->0) = -938.10445834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.1246065E+02 (-0.1241558E+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 = 45951.37477737
-Hartree energ DENC = -76089.81196263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.42814973
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02521583
eigenvalues EBANDS = -7083.63283428
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -950.55673759 eV
energy without entropy = -950.58195341 energy(sigma->0) = -950.56514286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.3876192E+00 (-0.3871190E+00)
number of electron 560.0000182 magnetization
augmentation part 51.8108086 magnetization
Broyden mixing:
rms(total) = 0.80919E+01 rms(broyden)= 0.80863E+01
rms(prec ) = 0.84056E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.37477737
-Hartree energ DENC = -76089.81196263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.42814973
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02524168
eigenvalues EBANDS = -7084.02047935
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -950.94435680 eV
energy without entropy = -950.96959848 energy(sigma->0) = -950.95277069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1078756E+03 (-0.4727484E+02)
number of electron 560.0000156 magnetization
augmentation part 42.0778330 magnetization
Broyden mixing:
rms(total) = 0.37469E+01 rms(broyden)= 0.37446E+01
rms(prec ) = 0.37797E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1250
1.1250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.37477737
-Hartree energ DENC = -77395.34267951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.07454654
PAW double counting = 45698.61379097 -45301.84142864
entropy T*S EENTRO = 0.02103069
eigenvalues EBANDS = -5730.68596264
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.06875423 eV
energy without entropy = -843.08978492 energy(sigma->0) = -843.07576446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.4625096E+00 (-0.1439602E+01)
number of electron 560.0000154 magnetization
augmentation part 41.4750806 magnetization
Broyden mixing:
rms(total) = 0.14604E+01 rms(broyden)= 0.14602E+01
rms(prec ) = 0.14885E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
1.2697 1.2697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.37477737
-Hartree energ DENC = -77595.64982743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1808.40901697
PAW double counting = 64885.08333567 -64487.80950669
entropy T*S EENTRO = 0.02526752
eigenvalues EBANDS = -5540.75647905
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.60624466 eV
energy without entropy = -842.63151218 energy(sigma->0) = -842.61466716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3244238E+00 (-0.9433009E-01)
number of electron 560.0000155 magnetization
augmentation part 41.6441214 magnetization
Broyden mixing:
rms(total) = 0.60113E+00 rms(broyden)= 0.60111E+00
rms(prec ) = 0.61830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5374
1.0779 1.0779 2.4564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.37477737
-Hartree energ DENC = -77696.82545009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1812.47435258
PAW double counting = 74850.70565954 -74453.54029308
entropy T*S EENTRO = 0.02208743
eigenvalues EBANDS = -5443.21012556
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.28182082 eV
energy without entropy = -842.30390825 energy(sigma->0) = -842.28918330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3439825E-01 (-0.3938494E-01)
number of electron 560.0000154 magnetization
augmentation part 41.5984763 magnetization
Broyden mixing:
rms(total) = 0.87219E-01 rms(broyden)= 0.87164E-01
rms(prec ) = 0.98826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4478
2.5302 1.2193 0.9433 1.0983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.37477737
-Hartree energ DENC = -77817.52285276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1817.91879346
PAW double counting = 82415.77630422 -82019.07778460
entropy T*S EENTRO = 0.02339459
eigenvalues EBANDS = -5327.45722583
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.24742257 eV
energy without entropy = -842.27081715 energy(sigma->0) = -842.25522076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.8625078E-03 (-0.6629219E-02)
number of electron 560.0000155 magnetization
augmentation part 41.5517318 magnetization
Broyden mixing:
rms(total) = 0.62033E-01 rms(broyden)= 0.62005E-01
rms(prec ) = 0.70866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3855
2.5628 1.6068 1.0077 1.0077 0.7427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.37477737
-Hartree energ DENC = -77843.28543165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.65491024
PAW double counting = 82324.57506474 -81927.88614385
entropy T*S EENTRO = 0.02250725
eigenvalues EBANDS = -5302.42114016
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.24828507 eV
energy without entropy = -842.27079232 energy(sigma->0) = -842.25578749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.2090447E-02 (-0.7470125E-03)
number of electron 560.0000155 magnetization
augmentation part 41.5597369 magnetization
Broyden mixing:
rms(total) = 0.31682E-01 rms(broyden)= 0.31679E-01
rms(prec ) = 0.41372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4607
2.5492 2.2288 1.0349 1.0349 0.9583 0.9583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.37477737
-Hartree energ DENC = -77858.32215323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.82593028
PAW double counting = 82023.79942217 -81627.01846783
entropy T*S EENTRO = 0.02253336
eigenvalues EBANDS = -5287.64540773
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.24619463 eV
energy without entropy = -842.26872799 energy(sigma->0) = -842.25370575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2093579E-02 (-0.5363858E-03)
number of electron 560.0000155 magnetization
augmentation part 41.5609214 magnetization
Broyden mixing:
rms(total) = 0.11572E-01 rms(broyden)= 0.11559E-01
rms(prec ) = 0.21595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5183
3.0188 2.5128 1.1691 1.1691 0.9111 0.9238 0.9238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.37477737
-Hartree energ DENC = -77876.26069903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.97053539
PAW double counting = 81701.06749454 -81304.21825678
entropy T*S EENTRO = 0.02277593
eigenvalues EBANDS = -5269.91789947
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.24410105 eV
energy without entropy = -842.26687697 energy(sigma->0) = -842.25169302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1263397E-02 (-0.4445951E-03)
number of electron 560.0000155 magnetization
augmentation part 41.5649302 magnetization
Broyden mixing:
rms(total) = 0.13236E-01 rms(broyden)= 0.13229E-01
rms(prec ) = 0.17519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4854
3.0165 2.5539 1.1515 1.1515 1.1637 1.1637 0.8414 0.8414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.37477737
-Hartree energ DENC = -77892.10280766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.06096293
PAW double counting = 81586.17672980 -81189.28075996
entropy T*S EENTRO = 0.02276837
eigenvalues EBANDS = -5254.21420629
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.24536445 eV
energy without entropy = -842.26813282 energy(sigma->0) = -842.25295390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2987046E-02 (-0.2366087E-03)
number of electron 560.0000155 magnetization
augmentation part 41.5627954 magnetization
Broyden mixing:
rms(total) = 0.89123E-02 rms(broyden)= 0.89036E-02
rms(prec ) = 0.12183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4231
3.1159 2.5393 1.5298 1.0660 1.0660 1.0626 0.8381 0.7951 0.7951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.37477737
-Hartree energ DENC = -77899.28643118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.08457698
PAW double counting = 81644.86357607 -81247.97809001
entropy T*S EENTRO = 0.02296823
eigenvalues EBANDS = -5247.04689995
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.24835149 eV
energy without entropy = -842.27131972 energy(sigma->0) = -842.25600757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2499217E-02 (-0.4487009E-04)
number of electron 560.0000155 magnetization
augmentation part 41.5624032 magnetization
Broyden mixing:
rms(total) = 0.46181E-02 rms(broyden)= 0.46151E-02
rms(prec ) = 0.74193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6855
4.7259 2.8061 2.4647 1.0437 1.0437 1.0908 1.0908 0.9111 0.8392 0.8392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.37477737
-Hartree energ DENC = -77904.99569347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.10634480
PAW double counting = 81691.76338539 -81294.87900879
entropy T*S EENTRO = 0.02308375
eigenvalues EBANDS = -5241.36091075
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.25085071 eV
energy without entropy = -842.27393446 energy(sigma->0) = -842.25854529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4001158E-02 (-0.9204548E-04)
number of electron 560.0000155 magnetization
augmentation part 41.5611510 magnetization
Broyden mixing:
rms(total) = 0.39742E-02 rms(broyden)= 0.39672E-02
rms(prec ) = 0.46180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6906
5.4176 2.7815 2.5058 0.9995 0.9995 1.1369 1.1369 0.9888 0.9888 0.8207
0.8207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.37477737
-Hartree energ DENC = -77913.76930408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.12975202
PAW double counting = 81745.55060689 -81348.67215054
entropy T*S EENTRO = 0.02331613
eigenvalues EBANDS = -5232.60902065
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.25485187 eV
energy without entropy = -842.27816800 energy(sigma->0) = -842.26262391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.9291437E-03 (-0.2416278E-04)
number of electron 560.0000154 magnetization
augmentation part 41.5608298 magnetization
Broyden mixing:
rms(total) = 0.27342E-02 rms(broyden)= 0.27314E-02
rms(prec ) = 0.32135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6624
5.7452 2.7602 2.4906 1.5591 1.0677 1.0677 1.0041 1.0041 1.0048 0.8633
0.6909 0.6909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.37477737
-Hartree energ DENC = -77915.03503685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.13154172
PAW double counting = 81736.98784954 -81340.10934955
entropy T*S EENTRO = 0.02338013
eigenvalues EBANDS = -5231.34611435
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.25578101 eV
energy without entropy = -842.27916114 energy(sigma->0) = -842.26357439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2607
total energy-change (2. order) :-0.7266711E-03 (-0.3456281E-05)
number of electron 560.0000154 magnetization
augmentation part 41.5610557 magnetization
Broyden mixing:
rms(total) = 0.15932E-02 rms(broyden)= 0.15920E-02
rms(prec ) = 0.19934E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7880
6.6722 3.0467 2.4723 2.3818 0.9468 0.9468 1.0959 1.0959 1.0249 1.0249
0.8624 0.8624 0.8104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.37477737
-Hartree energ DENC = -77915.54278799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.12715517
PAW double counting = 81721.17396253 -81324.29438400
entropy T*S EENTRO = 0.02344210
eigenvalues EBANDS = -5230.83584385
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.25650768 eV
energy without entropy = -842.27994978 energy(sigma->0) = -842.26432171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2589
total energy-change (2. order) :-0.7123184E-03 (-0.3968403E-05)
number of electron 560.0000154 magnetization
augmentation part 41.5613730 magnetization
Broyden mixing:
rms(total) = 0.89682E-03 rms(broyden)= 0.89381E-03
rms(prec ) = 0.10557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8624
7.6063 3.5119 2.5979 2.4860 1.0175 1.0175 1.2822 1.0773 1.0773 1.0620
0.8761 0.8761 0.7927 0.7927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.37477737
-Hartree energ DENC = -77916.20054636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.12111108
PAW double counting = 81714.17290234 -81317.29308743
entropy T*S EENTRO = 0.02354154
eigenvalues EBANDS = -5230.17308953
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.25722000 eV
energy without entropy = -842.28076154 energy(sigma->0) = -842.26506718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2535
total energy-change (2. order) :-0.1732081E-03 (-0.3072135E-05)
number of electron 560.0000154 magnetization
augmentation part 41.5615742 magnetization
Broyden mixing:
rms(total) = 0.57655E-03 rms(broyden)= 0.57354E-03
rms(prec ) = 0.64621E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8312
7.8330 3.7123 2.6865 2.4737 1.0120 1.0120 1.1574 1.1574 1.2373 1.0718
0.9618 0.8056 0.8056 0.7710 0.7710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.37477737
-Hartree energ DENC = -77916.36289059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.12119151
PAW double counting = 81714.15408265 -81317.27406450
entropy T*S EENTRO = 0.02359985
eigenvalues EBANDS = -5230.01126049
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.25739321 eV
energy without entropy = -842.28099306 energy(sigma->0) = -842.26525982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4484187E-04 (-0.6536524E-06)
number of electron 560.0000154 magnetization
augmentation part 41.5614368 magnetization
Broyden mixing:
rms(total) = 0.56407E-03 rms(broyden)= 0.56339E-03
rms(prec ) = 0.60579E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8418
7.9666 3.9251 2.8257 2.4440 1.7455 1.1882 1.1882 0.9791 0.9791 1.0613
1.0076 0.7808 0.8497 0.8497 0.8391 0.8391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.37477737
-Hartree energ DENC = -77916.39539714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.12287048
PAW double counting = 81714.94797410 -81318.06774267
entropy T*S EENTRO = 0.02362729
eigenvalues EBANDS = -5229.98071847
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.25743805 eV
energy without entropy = -842.28106534 energy(sigma->0) = -842.26531381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2646897E-04 (-0.2150101E-06)
number of electron 560.0000154 magnetization
augmentation part 41.5614486 magnetization
Broyden mixing:
rms(total) = 0.37879E-03 rms(broyden)= 0.37817E-03
rms(prec ) = 0.40585E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9191
8.4191 4.8543 2.9183 2.4949 2.2439 0.9987 0.9987 1.2283 1.0020 1.0020
1.0791 1.0791 0.9772 0.8191 0.8191 0.8457 0.8457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.37477737
-Hartree energ DENC = -77916.39412520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.12321573
PAW double counting = 81715.99646003 -81319.11561583
entropy T*S EENTRO = 0.02365552
eigenvalues EBANDS = -5229.98300313
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.25746452 eV
energy without entropy = -842.28112004 energy(sigma->0) = -842.26534969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1202824E-04 (-0.1885551E-06)
number of electron 560.0000154 magnetization
augmentation part 41.5613949 magnetization
Broyden mixing:
rms(total) = 0.18775E-03 rms(broyden)= 0.18595E-03
rms(prec ) = 0.20077E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9045
8.3354 5.1812 2.9687 2.5179 2.3171 1.4267 1.0344 1.0344 1.1091 1.1091
1.0853 1.0853 1.0271 0.8396 0.8396 0.8066 0.8066 0.7560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.37477737
-Hartree energ DENC = -77916.41168668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.12404520
PAW double counting = 81716.81899430 -81319.93800934
entropy T*S EENTRO = 0.02369086
eigenvalues EBANDS = -5229.96645925
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.25747655 eV
energy without entropy = -842.28116741 energy(sigma->0) = -842.26537350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1797482E-05 (-0.6775661E-07)
number of electron 560.0000154 magnetization
augmentation part 41.5613949 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45951.37477737
-Hartree energ DENC = -77916.42224314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.12438423
PAW double counting = 81716.79023865 -81319.90943401
entropy T*S EENTRO = 0.02370735
eigenvalues EBANDS = -5229.95607978
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.25747834 eV
energy without entropy = -842.28118570 energy(sigma->0) = -842.26538079
--------------------------------------------------------------------------------------------------------
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 -90.2635 2 -90.2786 3 -90.1867 4 -89.9754 5 -90.0286
6 -90.2221 7 -90.3606 8 -90.1559 9 -90.2247 10 -90.0443
11 -89.9503 12 -90.3643 13 -90.2102 14 -90.2040 15 -90.4085
16 -90.2586 17 -91.0955 18 -89.9890 19 -90.3316 20 -90.1927
21 -90.3732 22 -90.2003 23 -90.1558 24 -90.5874 25 -89.9697
26 -90.5089 27 -90.1881 28 -91.1460 29 -90.7100 30 -90.4625
31 -91.3007 32 -75.4732 33 -76.2488 34 -76.1414 35 -75.9923
36 -76.4872 37 -76.0747 38 -76.1355 39 -75.8531 40 -76.0724
41 -76.1978 42 -76.0808 43 -75.7171 44 -76.1621 45 -76.2661
46 -76.1644 47 -76.6077 48 -75.5014 49 -75.9545 50 -76.0952
51 -76.0202 52 -76.4617 53 -76.1724 54 -76.1496 55 -76.1837
56 -76.0614 57 -76.2451 58 -76.0617 59 -76.2896 60 -76.0954
61 -76.0529 62 -76.4044 63 -75.5020 64 -76.4452 65 -76.1236
66 -76.8406 67 -76.5364 68 -76.3740 69 -76.1069 70 -76.5102
71 -76.0827 72 -76.3024 73 -76.0662 74 -76.4677 75 -76.2361
76 -76.7022 77 -76.2574 78 -76.3188 79 -75.5287 80 -76.0576
81 -76.0830 82 -76.4835 83 -76.5255 84 -76.1876 85 -76.1482
86 -76.8658 87 -76.0608 88 -76.4737 89 -76.0496 90 -76.4060
91 -76.1488 92 -76.2239 93 -76.1608 94 -76.1130 95 -76.3796
96 -76.4019 97 -76.2588 98 -76.2878 99 -75.9269 100 -75.5756
101 -74.4443 102 -38.9610 103 -40.7024 104 -38.9993 105 -40.6657
106 -38.9727 107 -40.7438 108 -39.0045 109 -40.7331 110 -40.3857
111 -40.2715 112 -40.5173 113 -40.1636 114 -39.9717 115 -39.4278
116 -38.0982 117 -38.0066
E-fermi : -0.9825 XC(G=0): -6.1609 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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264 -2.9590 2.00000
265 -2.9007 2.00000
266 -2.8452 2.00000
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270 -2.7228 2.00000
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272 -2.6669 2.00000
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275 -2.5213 2.00000
276 -2.4810 2.00000
277 -2.4484 2.00000
278 -2.4380 2.00000
279 -1.2838 2.05472
280 -1.1302 1.94511
281 2.1621 -0.00000
282 2.9705 -0.00000
283 3.1315 -0.00000
284 3.2467 -0.00000
285 3.7311 -0.00000
286 4.4030 0.00000
287 4.4101 0.00000
288 4.4379 0.00000
289 4.5459 0.00000
290 4.6132 0.00000
291 4.7419 0.00000
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293 4.9811 0.00000
294 5.1319 0.00000
295 5.2124 0.00000
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297 5.3133 0.00000
298 5.3403 0.00000
299 5.4115 0.00000
300 5.4563 0.00000
301 5.4663 0.00000
302 5.5137 0.00000
303 5.6608 0.00000
304 5.7268 0.00000
305 5.7899 0.00000
306 5.8619 0.00000
307 5.9053 0.00000
308 5.9573 0.00000
309 5.9912 0.00000
310 6.0673 0.00000
311 6.1563 0.00000
312 6.1806 0.00000
313 6.2308 0.00000
314 6.2340 0.00000
315 6.2844 0.00000
316 6.2963 0.00000
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318 6.3613 0.00000
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320 6.4256 0.00000
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333 6.8416 0.00000
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335 6.9031 0.00000
336 6.9168 0.00000
337 6.9460 0.00000
338 6.9742 0.00000
339 7.0520 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.8528 2.00000
3 -21.7509 2.00000
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5 -21.5540 2.00000
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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
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26.799 37.402 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.013 0.076 -0.082 -0.007 -0.033
-7.078 3.881 -0.118 -0.008 -0.042 0.047 0.004 0.019
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0.013 -0.008 0.059 6.441 0.021 -0.016 -2.147 -0.009
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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 57524.53958 57590.58536-69163.93876 -25.48322 324.76629 -122.15131
Hartree 67544.90130 67288.90352-56917.33393 19.01187 374.36973 -74.69817
E(xc) -2607.91732 -2606.37814 -2607.64439 0.60339 -0.19454 -0.14504
Local ************************118175.11720 22.47631 -719.54726 166.05146
n-local -798.12678 -790.89310 -777.80929 -10.50148 -4.72860 -0.10114
augment 335.32161 330.69797 329.34415 0.56474 1.78500 1.79089
Kinetic 10524.83796 10454.35138 10429.67831 7.88242 26.86079 24.09962
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -30.0625969 -31.5608211 -48.9894984 14.5540344 3.3114017 -5.1536969
in kB -21.6523340 -22.7314174 -35.2842765 10.4824215 2.3850094 -3.7119071
external PRESSURE = -26.5560093 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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0.917E+02 -.110E+03 -.792E+03 -.103E+03 0.114E+03 0.792E+03 0.139E+02 -.585E+01 0.152E+01 -.600E-03 0.295E-05 0.470E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.243E-04 -.897E-04 -.402E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.566E-05 -.300E-04 -.113E-03
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.211E-04 -.464E-04 0.167E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 -.345E-05 0.879E-04 -.104E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.167E-04 -.846E-04 -.111E-04
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.529E-04 -.379E-04 -.897E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 -.340E-04 -.698E-04 0.436E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.456E-04 0.904E-04 -.763E-04
-.310E+02 0.389E+02 -.272E+02 0.366E+02 -.421E+02 0.225E+02 -.557E+01 0.315E+01 0.457E+01 0.695E-04 -.774E-04 0.231E-04
0.456E+02 0.541E+02 -.955E+02 -.514E+02 -.588E+02 0.922E+02 0.577E+01 0.463E+01 0.339E+01 0.291E-04 0.218E-04 0.126E-03
0.480E+02 -.752E+02 -.146E+03 -.531E+02 0.819E+02 0.145E+03 0.502E+01 -.662E+01 0.523E+00 0.488E-05 -.589E-04 0.112E-03
-.254E+02 0.749E+02 -.162E+03 0.279E+02 -.827E+02 0.162E+03 -.239E+01 0.780E+01 -.407E+00 -.492E-05 0.687E-04 0.191E-03
0.270E+02 -.321E+01 -.199E+03 -.310E+02 0.701E+00 0.205E+03 0.398E+01 0.257E+01 -.660E+01 0.335E-04 0.429E-04 0.121E-03
-.805E+02 -.259E+02 -.155E+03 0.848E+02 0.279E+02 0.156E+03 -.637E+01 -.231E+01 -.120E+01 0.661E-04 0.368E-04 0.510E-04
-.258E+02 0.962E+01 -.151E+03 0.250E+02 -.891E+01 0.150E+03 -.249E+01 0.148E+01 -.248E+01 -.131E-03 0.444E-04 -.615E-04
0.448E+02 -.530E+02 -.129E+03 -.433E+02 0.516E+02 0.130E+03 0.126E+01 -.107E+01 0.835E+00 -.248E-04 0.674E-04 0.255E-03
-----------------------------------------------------------------------------------------------
-.942E+02 -.739E+02 0.657E+02 0.213E-13 -.298E-12 0.909E-12 0.943E+02 0.740E+02 -.657E+02 -.733E-03 -.218E-03 0.243E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.001978 0.070092 0.117125
3.61639 1.20186 7.19583 -0.067918 -0.054003 -0.038449
2.95693 0.86281 14.26766 -0.152735 -0.041351 -0.032605
0.95336 3.86737 3.50655 -0.008920 -0.027199 0.010293
0.88511 3.71588 10.83686 -0.154089 0.449251 -0.602392
3.39957 3.60760 5.35624 -0.010836 0.012350 -0.049484
3.34180 3.38677 12.57194 0.029295 -0.044090 -0.072963
1.23036 6.14443 8.94875 -0.097874 -0.209239 0.243512
3.67381 6.07690 7.18436 -0.026281 0.000903 0.075682
3.16436 5.78425 14.44758 0.073099 0.105061 0.055007
1.08088 8.72505 3.43409 0.002553 -0.008748 -0.007846
0.83505 8.52989 10.86021 0.278770 -0.125174 -0.064771
3.47900 8.48857 5.35309 -0.011893 -0.034010 -0.042792
3.34359 8.18419 12.62728 -0.005865 -0.006446 -0.055069
6.06295 1.68164 9.06016 0.028536 -0.048094 -0.173096
8.44711 0.95776 7.22042 0.074700 -0.023266 -0.072726
7.92778 1.18261 14.44669 0.083641 0.086477 0.050311
5.78885 3.58967 3.47989 0.043496 -0.028884 0.020707
5.82152 4.13223 10.79981 -0.254466 0.838664 -0.172143
8.22723 3.38064 5.37634 0.024268 0.047341 -0.051921
8.14494 3.43982 12.55624 -0.061111 0.005868 0.019809
6.13485 6.60862 9.02305 -0.059888 -0.067729 0.144644
8.50944 5.88563 7.14719 0.059453 0.028852 0.053102
7.97331 6.40436 15.25821 -0.187969 -0.284120 0.052840
5.86005 8.46696 3.45793 0.044081 0.001078 0.034109
5.72428 9.00627 10.85230 0.337103 -0.661707 0.610939
8.32562 8.27961 5.30484 0.003842 0.011250 -0.074791
8.17363 8.33879 12.76169 0.016299 0.013468 0.023255
9.40592 3.77165 15.24338 -0.179314 0.047000 0.072765
5.29456 2.08403 15.22517 0.076912 0.287124 0.175605
5.62490 4.94283 16.49874 0.201998 0.535712 1.506265
0.67119 0.16173 2.42132 -0.009569 -0.014403 0.005348
0.76780 0.29346 10.27278 -0.122756 0.021980 -0.094439
2.91128 2.35946 6.28834 0.003273 0.016467 0.018058
2.94875 1.82300 12.94072 0.002750 0.007799 -0.020959
1.47831 2.63152 2.52086 0.008748 0.035493 -0.003364
1.49556 2.70844 9.72226 -0.023836 -0.158686 -0.092683
4.04844 4.78404 6.27610 0.023011 -0.081737 -0.024604
3.47782 4.27163 13.93884 0.043990 0.282023 0.319120
4.50654 3.02370 4.31286 0.035560 -0.020957 -0.006119
4.34341 3.66693 11.26079 -0.502270 -0.682735 1.278079
2.14386 4.25717 4.55451 -0.046173 0.022302 0.002259
1.90636 3.96242 12.03561 0.049305 0.015651 0.045250
2.57870 0.69806 8.34730 0.032878 -0.003069 -0.033945
1.47669 0.69946 14.93308 -0.021029 -0.004790 -0.019771
0.11021 1.42344 7.87481 -0.041670 0.024921 -0.043434
8.73619 2.24381 15.42002 -0.014357 0.005828 -0.037469
0.46855 5.08377 2.57039 -0.004737 -0.008814 0.011243
0.66453 5.14960 10.10374 -0.257347 0.154992 -0.444982
2.97805 7.24526 6.28421 -0.016037 0.057384 -0.024002
3.67185 6.70075 13.17224 -0.000589 -0.162387 0.322922
1.58928 7.44464 2.49881 0.004909 -0.005941 0.004260
1.37728 7.59736 9.65529 -0.030669 0.114787 0.024264
4.08337 9.68223 6.28579 0.020975 -0.036525 0.004964
3.65302 9.19957 13.85923 0.020682 -0.021270 -0.004709
4.61780 7.90053 4.34818 0.020670 0.002910 0.011325
4.25961 8.49336 11.33067 0.278537 0.125877 -0.257121
2.24916 9.12422 4.50229 -0.029005 0.025663 0.011516
1.79522 8.43009 12.17248 0.048312 -0.007261 0.040803
2.67365 5.63953 8.39714 0.062504 0.021751 -0.081037
0.25361 6.27231 7.66067 -0.016873 0.061694 -0.086998
9.01719 5.25652 15.89979 0.048015 -0.040324 0.039030
5.41072 9.63904 2.44869 0.007489 -0.013945 -0.001790
5.58200 0.79556 10.34351 0.085421 -0.042271 0.225864
7.93904 1.91280 6.00913 -0.028399 0.033047 0.021810
7.63530 1.95257 13.02547 0.014902 -0.022468 -0.009651
6.31234 2.32119 2.53686 -0.016427 0.020821 -0.002147
6.39338 3.17739 9.61049 0.077539 -0.063053 0.169572
8.53974 4.34863 6.64330 -0.012440 -0.095866 -0.051621
8.96353 4.17392 13.72741 0.057922 0.039150 -0.023550
9.47558 3.22251 4.35528 0.060285 -0.028264 -0.016535
9.19630 3.19497 11.41241 1.149683 -0.328771 -1.819182
6.95325 3.96298 4.55802 -0.051898 0.015252 -0.001838
6.85443 4.24846 12.05460 -0.007292 0.005449 -0.034639
7.36775 0.96360 8.43014 -0.081806 0.024076 0.061774
6.51023 0.95016 15.25174 0.031582 -0.161144 -0.041671
4.92637 1.82554 7.91693 0.061743 0.013548 0.067152
3.83641 1.45992 15.51992 -0.269698 -0.266736 -0.056038
5.37401 4.77851 2.47698 -0.006935 0.002405 -0.025225
5.70209 5.65574 10.26315 -0.183397 0.059975 -0.345833
8.02405 6.79255 5.89061 -0.032939 0.046474 -0.013001
8.11599 6.99856 13.72088 0.146260 0.101707 -0.153925
6.35244 7.18407 2.51896 0.010194 0.012843 -0.001212
6.29235 8.10836 9.62738 -0.005872 0.110136 -0.072328
8.64195 9.21814 6.59683 0.009061 -0.035328 0.002048
8.63587 9.52957 13.90537 0.003975 0.016928 -0.005554
9.57290 8.14634 4.28435 0.068831 -0.025877 -0.002210
9.10077 8.08767 11.38626 -0.753187 0.320392 1.691606
7.05564 8.87635 4.48975 -0.066877 0.043518 -0.019734
6.73193 8.83822 12.16486 -0.024805 0.013363 -0.031602
7.53745 6.07474 8.42896 -0.014269 -0.010631 -0.022952
6.53718 5.62437 15.29930 -0.785313 -0.099267 0.219041
5.04257 6.65376 7.83014 -0.005115 0.020393 -0.063041
3.96356 5.91662 15.92432 0.561298 -0.427123 -0.252553
5.51844 3.28585 16.27423 -0.492823 1.410917 -0.003478
5.28260 2.63012 13.67481 -0.035620 -0.042013 -0.199682
8.07940 7.59446 16.36958 0.074283 0.088313 0.092374
1.17886 3.56609 15.77101 0.107826 0.012279 -0.012560
1.61223 6.29962 14.65959 0.434348 -0.153763 0.223324
6.67342 4.72805 17.90673 0.139787 1.092528 -0.463630
4.18591 6.26669 18.20878 2.574254 -1.729073 1.650288
0.97890 1.10553 2.51757 0.002560 -0.016201 -0.010389
1.91994 2.91559 1.70414 0.006800 -0.015899 0.000590
0.90863 5.97807 2.57133 0.008865 0.007451 -0.006320
2.02044 7.69333 1.66475 -0.000311 -0.013390 0.013070
5.74587 0.83143 2.53578 0.003832 -0.013658 -0.025471
6.68857 2.58671 1.68167 0.001552 -0.011953 0.005287
5.74850 5.70069 2.54215 0.013739 0.016347 -0.006486
6.74205 7.43679 1.66582 0.005990 -0.017898 0.010327
5.98902 2.22387 13.12724 0.046089 -0.013512 -0.089323
0.79698 0.14401 14.50288 -0.009450 0.003853 0.004334
7.48382 8.35616 16.27855 -0.013250 0.031091 0.020692
1.44457 2.62459 15.80541 0.030551 -0.041450 0.009659
1.15394 5.97543 15.46063 0.007733 0.055164 -0.043156
7.61465 5.09959 18.05159 -2.110431 -0.299661 -0.788707
4.96933 5.82453 18.97796 -3.266383 2.191915 -3.485076
3.57605 6.65066 17.13052 2.806431 -2.445178 1.095568
-----------------------------------------------------------------------------------
total drift: 0.064266 0.036019 0.043961
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -842.2574783443 eV
energy without entropy= -842.2811856952 energy(sigma->0) = -842.26538079
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.987 0.503 2.122
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.531 2.153
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 0.626 0.952 0.465 2.042
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.518 2.121
13 0.619 0.975 0.508 2.102
14 0.625 0.992 0.521 2.139
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.476 2.047
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.560 2.232
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.945 0.470 2.034
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.601 0.897 0.437 1.935
29 0.623 0.956 0.474 2.052
30 0.631 0.990 0.507 2.128
31 0.594 0.779 0.328 1.702
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 4.233
39 1.236 2.997 0.006 4.239
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 3.008 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.200
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 4.227
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 2.988 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 2.995 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.197
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
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 3.000 0.007 4.248
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.241
76 1.241 2.957 0.007 4.205
77 1.231 3.005 0.005 4.241
78 1.245 2.974 0.008 4.227
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 2.973 0.005 4.207
83 1.238 2.973 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 4.188
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 1.239 2.972 0.006 4.217
93 1.231 3.007 0.005 4.242
94 1.253 2.860 0.005 4.118
95 1.234 2.974 0.005 4.214
96 1.246 2.985 0.011 4.241
97 1.243 2.958 0.011 4.212
98 1.246 2.959 0.011 4.216
99 1.246 2.948 0.011 4.205
100 1.243 2.888 0.007 4.138
101 1.237 2.795 0.003 4.035
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.137 0.004 0.000 0.142
116 0.102 0.002 0.000 0.104
117 0.082 0.002 0.000 0.085
--------------------------------------------------
tot 107.99 238.78 15.95 362.72
total amount of memory used by VASP MPI-rank0 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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): 1049.426
User time (sec): 854.079
System time (sec): 195.348
Elapsed time (sec): 1049.528
Maximum memory used (kb): 943260.
Average memory used (kb): N/A
Minor page faults: 290731
Major page faults: 0
Voluntary context switches: 21938