./iterations/neb0_image05_iter6_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 21:12:28
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 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
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 0.324 0.594 0.616- 39 1.63 99 1.64 51 1.65 94 1.67
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 0.817 0.657 0.651- 92 1.63 97 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 1.72
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.544 0.216 0.650- 95 1.60 78 1.61 96 1.64 76 1.67
31 0.588 0.501 0.704- 92 1.60 95 1.63 100 1.65 94 2.13
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 0.540 0.678- 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 0.783 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 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.150 0.662- 30 1.61 3 1.65
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 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.68
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 0.576 0.655- 31 1.60 24 1.63
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.406 0.606 0.678- 10 1.67 31 2.13
95 0.568 0.337 0.695- 30 1.60 31 1.63
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 1.64
100 0.685 0.487 0.762- 115 0.98 31 1.65
101 0.430 0.644 0.779- 116 1.19
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 0.778 0.521 0.770- 100 0.98
116 0.512 0.596 0.811- 101 1.19
117 0.356 0.693 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
0.303574230 0.088561090 0.608994000
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343068370 0.347614090 0.536683060
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.323534560 0.593500160 0.616039160
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343226960 0.839748000 0.538980380
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.813577500 0.121252250 0.616596470
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835902410 0.353047240 0.535985760
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.817221770 0.656838420 0.651305570
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838739540 0.855623160 0.544783010
0.965096900 0.387100680 0.650797200
0.543877830 0.215513190 0.650344470
0.587714910 0.501468550 0.704382820
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302534540 0.187137780 0.552420430
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.356865550 0.438128300 0.594876190
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195675710 0.406597460 0.513751520
0.264636230 0.071637870 0.356300840
0.151596550 0.071689380 0.637392630
0.011309780 0.146078830 0.336132900
0.896725620 0.230062920 0.658148440
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.376892000 0.688059380 0.562229460
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374847940 0.944109760 0.591604690
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184278480 0.865079160 0.519576380
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.925395040 0.539701860 0.678413830
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783490390 0.200357410 0.556009600
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.919976720 0.428318180 0.586037710
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703444370 0.435927610 0.514548270
0.756106810 0.098888730 0.359836870
0.667928750 0.097624410 0.650999950
0.505562790 0.187344010 0.337930610
0.394327430 0.150321640 0.662477030
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.832897740 0.718061390 0.585840210
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886248460 0.978004370 0.593550650
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690865270 0.907012870 0.519255040
0.773522520 0.623413830 0.359786520
0.671056490 0.575879620 0.654503390
0.517488120 0.682834440 0.334225970
0.405768490 0.605785720 0.678213060
0.568217450 0.337332250 0.694870690
0.542004220 0.269652470 0.583895080
0.829134330 0.779213800 0.698668080
0.120776810 0.366050900 0.673171280
0.165341660 0.646427570 0.625813660
0.685356580 0.486679940 0.761744810
0.430225850 0.643788530 0.779177210
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
0.614505330 0.228242150 0.560356120
0.081773960 0.014775330 0.619057640
0.768022460 0.857518650 0.694784000
0.148176130 0.269368550 0.674649400
0.118492190 0.613180220 0.659899630
0.777607410 0.520895280 0.770335470
0.511889000 0.595551580 0.811021320
0.355868580 0.692797970 0.730748930
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
0.30357423 0.08856109 0.60899400
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34306837 0.34761409 0.53668306
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32353456 0.59350016 0.61603916
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34322696 0.83974800 0.53898038
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81357750 0.12125225 0.61659647
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83590241 0.35304724 0.53598576
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81722177 0.65683842 0.65130557
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83873954 0.85562316 0.54478301
0.96509690 0.38710068 0.65079720
0.54387783 0.21551319 0.65034447
0.58771491 0.50146855 0.70438282
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30253454 0.18713778 0.55242043
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35686555 0.43812830 0.59487619
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19567571 0.40659746 0.51375152
0.26463623 0.07163787 0.35630084
0.15159655 0.07168938 0.63739263
0.01130978 0.14607883 0.33613290
0.89672562 0.23006292 0.65814844
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37689200 0.68805938 0.56222946
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37484794 0.94410976 0.59160469
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18427848 0.86507916 0.51957638
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92539504 0.53970186 0.67841383
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78349039 0.20035741 0.55600960
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.91997672 0.42831818 0.58603771
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70344437 0.43592761 0.51454827
0.75610681 0.09888873 0.35983687
0.66792875 0.09762441 0.65099995
0.50556279 0.18734401 0.33793061
0.39432743 0.15032164 0.66247703
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83289774 0.71806139 0.58584021
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88624846 0.97800437 0.59355065
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69086527 0.90701287 0.51925504
0.77352252 0.62341383 0.35978652
0.67105649 0.57587962 0.65450339
0.51748812 0.68283444 0.33422597
0.40576849 0.60578572 0.67821306
0.56821745 0.33733225 0.69487069
0.54200422 0.26965247 0.58389508
0.82913433 0.77921380 0.69866808
0.12077681 0.36605090 0.67317128
0.16534166 0.64642757 0.62581366
0.68535658 0.48667994 0.76174481
0.43022585 0.64378853 0.77917721
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
0.61450533 0.22824215 0.56035612
0.08177396 0.01477533 0.61905764
0.76802246 0.85751865 0.69478400
0.14817613 0.26936855 0.67464940
0.11849219 0.61318022 0.65989963
0.77760741 0.52089528 0.77033547
0.51188900 0.59555158 0.81102132
0.35586858 0.69279797 0.73074893
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95812444 0.86296760 14.26731655
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34296798 3.38726293 12.57323899
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.15262428 5.78325548 14.43236831
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34451333 8.18277323 12.62705987
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.92775950 1.18152072 14.44542479
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14530057 3.44020528 12.55690287
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.96327044 6.40044375 15.25857848
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17294647 8.33746587 12.76300203
9.40421302 3.77203290 15.24666855
5.29971962 2.10002949 15.23606213
5.72688215 4.88647002 16.50205530
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94799337 1.82353041 12.94192906
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.47741212 4.26926236 13.93656902
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90672673 3.96201576 12.03600621
2.57870011 0.69806233 8.34730206
1.47720529 0.69856426 14.93263057
0.11020612 1.42343886 7.87481402
8.73798139 2.24180671 15.41889104
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.67255625 6.70467078 13.17173188
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65263828 9.19970762 13.85992536
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79566848 8.42960816 12.17246917
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.01734540 5.25902763 15.89366212
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63458108 1.95234672 13.02601499
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96454755 4.17366941 13.72950394
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85458704 4.24781813 12.05467221
7.36774671 0.96360343 8.43014304
6.50851148 0.95128349 15.25141851
4.92636561 1.82553998 7.91693019
3.84245266 1.46478216 15.52029987
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.11602211 6.99701996 13.72487697
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63588859 9.52998754 13.90551469
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73201227 8.83822365 12.16494092
7.53745096 6.07474385 8.42896346
6.53898918 5.61155530 15.33349598
5.04256984 6.65375729 7.83013907
3.95393801 5.90296991 15.88895854
5.53689266 3.28707339 16.27920817
5.28146256 2.62757996 13.67930709
8.07935023 7.59290862 16.36817220
1.17688789 3.56691711 15.77084133
1.61114204 6.29899710 14.66136217
6.67833383 4.74236507 17.84591365
4.19225835 6.27328145 18.25431434
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
5.98793658 2.22406455 13.12784387
0.79683163 0.14397554 14.50308429
7.48385662 8.35593613 16.27717722
1.44387563 2.62481335 15.80547026
1.15462582 5.97502428 15.45991736
7.57725544 5.07577029 18.04717288
4.98801022 5.80324517 19.00034796
3.46769732 6.75084512 17.11975209
--------------------------------------------------------------------------------------------------------
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 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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) : 0.4224064E+04 (-0.2384571E+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 = 45986.50833593
-Hartree energ DENC = -76116.68723826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.59036543
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03067132
eigenvalues EBANDS = -1917.43781462
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.06423620 eV
energy without entropy = 4224.03356489 energy(sigma->0) = 4224.05401243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4647670E+04 (-0.4550105E+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 = 45986.50833593
-Hartree energ DENC = -76116.68723826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.59036543
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01064815
eigenvalues EBANDS = -6565.08810402
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.60607637 eV
energy without entropy = -423.61672452 energy(sigma->0) = -423.60962575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.5143756E+03 (-0.5119784E+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 = 45986.50833593
-Hartree energ DENC = -76116.68723826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.59036543
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02503685
eigenvalues EBANDS = -7079.47804281
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -937.98162646 eV
energy without entropy = -938.00666331 energy(sigma->0) = -937.98997207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1229094E+02 (-0.1224847E+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 = 45986.50833593
-Hartree energ DENC = -76116.68723826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.59036543
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02496273
eigenvalues EBANDS = -7091.76890921
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -950.27256697 eV
energy without entropy = -950.29752971 energy(sigma->0) = -950.28088788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.3930686E+00 (-0.3925366E+00)
number of electron 560.0000269 magnetization
augmentation part 51.8439765 magnetization
Broyden mixing:
rms(total) = 0.81207E+01 rms(broyden)= 0.81151E+01
rms(prec ) = 0.84347E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.50833593
-Hartree energ DENC = -76116.68723826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.59036543
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02499360
eigenvalues EBANDS = -7092.16200871
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -950.66563561 eV
energy without entropy = -950.69062921 energy(sigma->0) = -950.67396681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1083687E+03 (-0.4738474E+02)
number of electron 560.0000225 magnetization
augmentation part 42.1025275 magnetization
Broyden mixing:
rms(total) = 0.37606E+01 rms(broyden)= 0.37583E+01
rms(prec ) = 0.37937E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1262
1.1262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.50833593
-Hartree energ DENC = -77425.85862911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.40761228
PAW double counting = 45821.18282216 -45424.50576163
entropy T*S EENTRO = 0.02171697
eigenvalues EBANDS = -5734.77021401
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.29694640 eV
energy without entropy = -842.31866337 energy(sigma->0) = -842.30418539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.5100224E+00 (-0.1460636E+01)
number of electron 560.0000226 magnetization
augmentation part 41.5005465 magnetization
Broyden mixing:
rms(total) = 0.14648E+01 rms(broyden)= 0.14646E+01
rms(prec ) = 0.14932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2708
1.2582 1.2834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.50833593
-Hartree energ DENC = -77627.62074658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1808.78937743
PAW double counting = 65169.16631387 -64772.02281130
entropy T*S EENTRO = 0.02524977
eigenvalues EBANDS = -5543.34981406
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.78692396 eV
energy without entropy = -841.81217372 energy(sigma->0) = -841.79534054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3420832E+00 (-0.1010582E+00)
number of electron 560.0000225 magnetization
augmentation part 41.6628884 magnetization
Broyden mixing:
rms(total) = 0.60327E+00 rms(broyden)= 0.60324E+00
rms(prec ) = 0.62079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5148
1.0727 1.0727 2.3992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.50833593
-Hartree energ DENC = -77729.05590147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1812.89555972
PAW double counting = 75255.77224232 -74858.75646367
entropy T*S EENTRO = 0.02215368
eigenvalues EBANDS = -5445.54793821
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.44484071 eV
energy without entropy = -841.46699439 energy(sigma->0) = -841.45222527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3535597E-01 (-0.4323416E-01)
number of electron 560.0000225 magnetization
augmentation part 41.6279879 magnetization
Broyden mixing:
rms(total) = 0.10304E+00 rms(broyden)= 0.10294E+00
rms(prec ) = 0.11574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4034
2.5315 1.1296 1.1296 0.8231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.50833593
-Hartree energ DENC = -77844.77830233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.07561997
PAW double counting = 82576.22326827 -82179.65763494
entropy T*S EENTRO = 0.02395747
eigenvalues EBANDS = -5334.52190010
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.40948475 eV
energy without entropy = -841.43344222 energy(sigma->0) = -841.41747057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.5663997E-02 (-0.8230283E-02)
number of electron 560.0000225 magnetization
augmentation part 41.5804189 magnetization
Broyden mixing:
rms(total) = 0.68036E-01 rms(broyden)= 0.67994E-01
rms(prec ) = 0.77138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3761
2.5574 1.5868 1.0084 1.0084 0.7196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.50833593
-Hartree energ DENC = -77871.61094695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.97773057
PAW double counting = 82859.15798563 -82462.62871909
entropy T*S EENTRO = 0.02245234
eigenvalues EBANDS = -5308.54783017
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.40382075 eV
energy without entropy = -841.42627310 energy(sigma->0) = -841.41130487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1326916E-02 (-0.1145148E-02)
number of electron 560.0000225 magnetization
augmentation part 41.5818955 magnetization
Broyden mixing:
rms(total) = 0.33127E-01 rms(broyden)= 0.33121E-01
rms(prec ) = 0.43169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4292
2.5682 2.1313 1.0467 1.0467 0.9728 0.8098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.50833593
-Hartree energ DENC = -77888.95781082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.21052915
PAW double counting = 82483.95009426 -82087.32696405
entropy T*S EENTRO = 0.02239852
eigenvalues EBANDS = -5291.52624781
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.40249384 eV
energy without entropy = -841.42489236 energy(sigma->0) = -841.40996001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.1708715E-02 (-0.6067373E-03)
number of electron 560.0000225 magnetization
augmentation part 41.5831848 magnetization
Broyden mixing:
rms(total) = 0.13018E-01 rms(broyden)= 0.13006E-01
rms(prec ) = 0.23361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.8476 2.5267 1.1425 1.1425 0.8302 0.9101 0.9101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.50833593
-Hartree energ DENC = -77905.71413425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.35085579
PAW double counting = 82186.48381984 -81789.79249452
entropy T*S EENTRO = 0.02254170
eigenvalues EBANDS = -5274.97688060
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.40078512 eV
energy without entropy = -841.42332682 energy(sigma->0) = -841.40829902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1076076E-02 (-0.4649485E-03)
number of electron 560.0000225 magnetization
augmentation part 41.5864782 magnetization
Broyden mixing:
rms(total) = 0.12406E-01 rms(broyden)= 0.12398E-01
rms(prec ) = 0.17672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4529
2.9017 2.5598 1.1595 1.1595 1.1312 1.1312 0.7900 0.7900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.50833593
-Hartree energ DENC = -77920.80764050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.43596530
PAW double counting = 82038.58759235 -81641.84978462
entropy T*S EENTRO = 0.02237022
eigenvalues EBANDS = -5260.01587087
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.40186120 eV
energy without entropy = -841.42423142 energy(sigma->0) = -841.40931794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2807556E-02 (-0.2084860E-03)
number of electron 560.0000225 magnetization
augmentation part 41.5848965 magnetization
Broyden mixing:
rms(total) = 0.89980E-02 rms(broyden)= 0.89922E-02
rms(prec ) = 0.12794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4085
3.0181 2.5425 1.4962 1.0893 1.0893 1.0605 0.8109 0.8109 0.7587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.50833593
-Hartree energ DENC = -77928.68968679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.47102685
PAW double counting = 82081.74226291 -81685.01080235
entropy T*S EENTRO = 0.02242324
eigenvalues EBANDS = -5252.16539953
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.40466875 eV
energy without entropy = -841.42709200 energy(sigma->0) = -841.41214317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3025563E-02 (-0.5489576E-04)
number of electron 560.0000225 magnetization
augmentation part 41.5845800 magnetization
Broyden mixing:
rms(total) = 0.43246E-02 rms(broyden)= 0.43215E-02
rms(prec ) = 0.74139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6532
4.6263 2.7402 2.4698 1.0294 1.0294 1.0815 1.0815 0.8420 0.8158 0.8158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.50833593
-Hartree energ DENC = -77935.59849075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.49534839
PAW double counting = 82131.25916052 -81734.52771420
entropy T*S EENTRO = 0.02247850
eigenvalues EBANDS = -5245.28398369
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.40769432 eV
energy without entropy = -841.43017282 energy(sigma->0) = -841.41518715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4014309E-02 (-0.8907936E-04)
number of electron 560.0000225 magnetization
augmentation part 41.5838283 magnetization
Broyden mixing:
rms(total) = 0.38533E-02 rms(broyden)= 0.38495E-02
rms(prec ) = 0.46541E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6548
5.1515 2.6333 2.5055 1.0529 1.0529 1.1031 1.1031 0.9974 0.9974 0.8029
0.8029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.50833593
-Hartree energ DENC = -77944.18440602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.51769595
PAW double counting = 82180.24054809 -81783.51362958
entropy T*S EENTRO = 0.02255401
eigenvalues EBANDS = -5236.71997799
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.41170863 eV
energy without entropy = -841.43426263 energy(sigma->0) = -841.41922663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1161713E-02 (-0.3346336E-04)
number of electron 560.0000225 magnetization
augmentation part 41.5834598 magnetization
Broyden mixing:
rms(total) = 0.24546E-02 rms(broyden)= 0.24513E-02
rms(prec ) = 0.30762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6319
5.4795 2.6439 2.4619 1.6663 1.0792 1.0792 1.0226 1.0226 0.8243 0.8243
0.7396 0.7396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.50833593
-Hartree energ DENC = -77945.58378916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.51985492
PAW double counting = 82167.13515553 -81770.40799325
entropy T*S EENTRO = 0.02257829
eigenvalues EBANDS = -5235.32418358
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.41287034 eV
energy without entropy = -841.43544863 energy(sigma->0) = -841.42039643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.8684450E-03 (-0.3446845E-05)
number of electron 560.0000225 magnetization
augmentation part 41.5834417 magnetization
Broyden mixing:
rms(total) = 0.16644E-02 rms(broyden)= 0.16635E-02
rms(prec ) = 0.20813E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7804
6.6030 3.0450 2.4805 2.4159 0.9687 0.9687 1.0560 1.0560 1.0211 1.0211
0.9081 0.8006 0.8006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.50833593
-Hartree energ DENC = -77946.34354389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.51620547
PAW double counting = 82159.10885205 -81762.38199913
entropy T*S EENTRO = 0.02263282
eigenvalues EBANDS = -5234.56139303
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.41373878 eV
energy without entropy = -841.43637161 energy(sigma->0) = -841.42128306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2769
total energy-change (2. order) :-0.7178133E-03 (-0.6006012E-05)
number of electron 560.0000225 magnetization
augmentation part 41.5837338 magnetization
Broyden mixing:
rms(total) = 0.73314E-03 rms(broyden)= 0.72950E-03
rms(prec ) = 0.90683E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8004
7.1874 3.3341 2.5665 2.4273 1.0090 1.0090 1.1090 1.1090 1.0865 1.0865
0.8331 0.8331 0.8075 0.8075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.50833593
-Hartree energ DENC = -77947.12922833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.51053764
PAW double counting = 82159.05246179 -81762.32564029
entropy T*S EENTRO = 0.02271419
eigenvalues EBANDS = -5233.77080852
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.41445660 eV
energy without entropy = -841.43717079 energy(sigma->0) = -841.42202799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.1456399E-03 (-0.3056623E-05)
number of electron 560.0000225 magnetization
augmentation part 41.5837698 magnetization
Broyden mixing:
rms(total) = 0.72915E-03 rms(broyden)= 0.72736E-03
rms(prec ) = 0.81655E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7769
7.4286 3.4894 2.6532 2.4424 1.0186 1.0186 1.1651 1.1651 1.1200 1.1200
0.9329 0.8176 0.8176 0.7319 0.7319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.50833593
-Hartree energ DENC = -77947.23215277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.51064949
PAW double counting = 82159.58765522 -81762.86060340
entropy T*S EENTRO = 0.02275442
eigenvalues EBANDS = -5233.66841211
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.41460224 eV
energy without entropy = -841.43735666 energy(sigma->0) = -841.42218704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.5623129E-04 (-0.4006884E-06)
number of electron 560.0000225 magnetization
augmentation part 41.5837814 magnetization
Broyden mixing:
rms(total) = 0.47056E-03 rms(broyden)= 0.47006E-03
rms(prec ) = 0.53261E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8054
7.5704 3.7732 2.6944 2.3259 2.1161 1.1261 1.1261 0.9905 0.9905 1.0478
1.0478 0.8117 0.8281 0.8281 0.8051 0.8051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.50833593
-Hartree energ DENC = -77947.27028006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.51121899
PAW double counting = 82158.80544878 -81762.07793892
entropy T*S EENTRO = 0.02277871
eigenvalues EBANDS = -5233.63139289
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.41465847 eV
energy without entropy = -841.43743718 energy(sigma->0) = -841.42225137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.4008799E-04 (-0.3348129E-06)
number of electron 560.0000225 magnetization
augmentation part 41.5837591 magnetization
Broyden mixing:
rms(total) = 0.26322E-03 rms(broyden)= 0.26179E-03
rms(prec ) = 0.30233E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8553
7.7889 4.5022 2.7521 2.5910 2.2662 1.0333 1.0333 1.0567 1.0567 1.2059
1.0685 1.0685 0.9310 0.7929 0.7929 0.8004 0.8004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.50833593
-Hartree energ DENC = -77947.30103976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.51206715
PAW double counting = 82159.49981717 -81762.77214259
entropy T*S EENTRO = 0.02281527
eigenvalues EBANDS = -5233.60172271
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.41469856 eV
energy without entropy = -841.43751382 energy(sigma->0) = -841.42230364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1521274E-04 (-0.1205847E-06)
number of electron 560.0000225 magnetization
augmentation part 41.5837116 magnetization
Broyden mixing:
rms(total) = 0.17631E-03 rms(broyden)= 0.17417E-03
rms(prec ) = 0.19362E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9174
8.2849 5.1971 3.0797 2.5137 2.3028 1.3469 1.3469 1.0241 1.0241 1.1202
1.1202 1.0799 1.0072 0.8555 0.8049 0.8049 0.7998 0.7998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.50833593
-Hartree energ DENC = -77947.33227193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.51289253
PAW double counting = 82159.20173102 -81762.47404518
entropy T*S EENTRO = 0.02285136
eigenvalues EBANDS = -5233.57137848
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.41471377 eV
energy without entropy = -841.43756513 energy(sigma->0) = -841.42233089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3240857E-05 (-0.1496816E-06)
number of electron 560.0000225 magnetization
augmentation part 41.5837116 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.50833593
-Hartree energ DENC = -77947.35282782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.51319981
PAW double counting = 82159.30130505 -81762.57355575
entropy T*S EENTRO = 0.02288322
eigenvalues EBANDS = -5233.55122844
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.41471701 eV
energy without entropy = -841.43760023 energy(sigma->0) = -841.42234475
--------------------------------------------------------------------------------------------------------
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 -90.2625 2 -90.2781 3 -90.1826 4 -89.9735 5 -90.0261
6 -90.2209 7 -90.3149 8 -90.1556 9 -90.2245 10 -89.7878
11 -89.9474 12 -90.3630 13 -90.2086 14 -90.1678 15 -90.4110
16 -90.2588 17 -91.1176 18 -89.9874 19 -90.3399 20 -90.1920
21 -90.4016 22 -90.2038 23 -90.1564 24 -90.7005 25 -89.9671
26 -90.5127 27 -90.1870 28 -91.1930 29 -90.7421 30 -90.5340
31 -91.1357 32 -75.4704 33 -76.2484 34 -76.1406 35 -75.9710
36 -76.4844 37 -76.0727 38 -76.1349 39 -75.7729 40 -76.0710
41 -76.1917 42 -76.0792 43 -75.6969 44 -76.1612 45 -76.2661
46 -76.1642 47 -76.6576 48 -75.4989 49 -75.9552 50 -76.0944
51 -75.9732 52 -76.4568 53 -76.1710 54 -76.1488 55 -76.1517
56 -76.0594 57 -76.2341 58 -76.0596 59 -76.2696 60 -76.0949
61 -76.0531 62 -76.4773 63 -75.4989 64 -76.4483 65 -76.1235
66 -76.8662 67 -76.5351 68 -76.3786 69 -76.1070 70 -76.5410
71 -76.0816 72 -76.3139 73 -76.0652 74 -76.4962 75 -76.2378
76 -76.6936 77 -76.2582 78 -76.3049 79 -75.5260 80 -76.0640
81 -76.0828 82 -76.5589 83 -76.5218 84 -76.1913 85 -76.1480
86 -76.8987 87 -76.0590 88 -76.4878 89 -76.0480 90 -76.4244
91 -76.1513 92 -76.5154 93 -76.1621 94 -75.6100 95 -76.7131
96 -76.4177 97 -76.3069 98 -76.2885 99 -75.8456 100 -76.0859
101 -73.9979 102 -38.9583 103 -40.6994 104 -38.9961 105 -40.6597
106 -38.9702 107 -40.7437 108 -39.0016 109 -40.7295 110 -40.3903
111 -40.2809 112 -40.5418 113 -40.1541 114 -39.9572 115 -40.3175
116 -37.7207 117 -37.9253
E-fermi : -0.5098 XC(G=0): -6.1619 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.8058 2.00000
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5 -21.6237 2.00000
6 -21.5576 2.00000
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259 -3.0502 2.00000
260 -3.0392 2.00000
261 -3.0173 2.00000
262 -2.9986 2.00000
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264 -2.9604 2.00000
265 -2.9123 2.00000
266 -2.8700 2.00000
267 -2.8386 2.00000
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270 -2.7440 2.00000
271 -2.6950 2.00000
272 -2.6515 2.00000
273 -2.6028 2.00000
274 -2.5858 2.00000
275 -2.5194 2.00000
276 -2.4888 2.00000
277 -2.4461 2.00000
278 -2.4250 2.00000
279 -0.8225 2.04953
280 -0.6591 1.94995
281 2.1003 -0.00000
282 2.8127 -0.00000
283 3.0072 -0.00000
284 3.1417 -0.00000
285 3.7043 -0.00000
286 4.3752 -0.00000
287 4.4130 -0.00000
288 4.4362 -0.00000
289 4.5012 -0.00000
290 4.5958 -0.00000
291 4.6693 -0.00000
292 4.8248 0.00000
293 4.9694 0.00000
294 5.1340 0.00000
295 5.2111 0.00000
296 5.2389 0.00000
297 5.3141 0.00000
298 5.3345 0.00000
299 5.3984 0.00000
300 5.4494 0.00000
301 5.4642 0.00000
302 5.5200 0.00000
303 5.7002 0.00000
304 5.7482 0.00000
305 5.7710 0.00000
306 5.8371 0.00000
307 5.8984 0.00000
308 5.9539 0.00000
309 6.0016 0.00000
310 6.0803 0.00000
311 6.1760 0.00000
312 6.2030 0.00000
313 6.2341 0.00000
314 6.2672 0.00000
315 6.2976 0.00000
316 6.3170 0.00000
317 6.3432 0.00000
318 6.3703 0.00000
319 6.4085 0.00000
320 6.4247 0.00000
321 6.4504 0.00000
322 6.5283 0.00000
323 6.5364 0.00000
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325 6.6174 0.00000
326 6.6416 0.00000
327 6.6696 0.00000
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330 6.7835 0.00000
331 6.7958 0.00000
332 6.8215 0.00000
333 6.8560 0.00000
334 6.8734 0.00000
335 6.9143 0.00000
336 6.9302 0.00000
337 6.9445 0.00000
338 6.9783 0.00000
339 7.0529 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.8751 2.00000
3 -21.7614 2.00000
4 -21.6888 2.00000
5 -21.6608 2.00000
6 -21.5508 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
19.205 26.799 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.799 37.402 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.986
-0.003 -0.005 7.987 -0.000 0.000 14.905 -0.001 0.000
-0.001 -0.002 -0.000 7.986 -0.000 -0.001 14.904 -0.001
-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.905
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.012 0.075 -0.082 -0.006 -0.033
-7.078 3.881 -0.118 -0.007 -0.042 0.047 0.004 0.019
0.200 -0.118 5.979 0.059 -0.119 -1.968 -0.016 0.046
0.012 -0.007 0.059 6.441 0.021 -0.016 -2.147 -0.009
0.075 -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 57537.82316 57630.61911-69182.12245 9.46449 323.86506 -127.35390
Hartree 67566.40432 67314.98443-56933.97973 29.30507 377.68416 -83.71004
E(xc) -2608.45178 -2606.94851 -2608.38338 0.58837 -0.19293 -0.16127
Local ************************118208.64774 -20.78130 -721.53693 181.09879
n-local -798.53007 -789.32959 -775.48730 -9.46739 -4.84252 0.38227
augment 335.44543 330.62315 329.39582 0.46041 1.71540 1.71818
Kinetic 10528.89452 10455.39776 10433.18523 6.31248 26.25817 23.51758
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.5175738 -28.1801470 -45.1468717 15.8821310 2.9504146 -4.5083760
in kB -19.0990607 -20.2965152 -32.5166568 11.4389720 2.1250114 -3.2471201
external PRESSURE = -23.9707442 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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0.838E+02 -.148E+03 -.693E+03 -.965E+02 0.171E+03 0.666E+03 0.129E+02 -.229E+02 0.270E+02 -.196E-03 0.306E-03 0.992E-03
-.572E+02 0.335E+02 -.925E+03 0.403E+02 -.534E+02 0.943E+03 0.169E+02 0.202E+02 -.176E+02 0.151E-04 -.124E-03 0.370E-03
0.923E+02 -.108E+03 -.770E+03 -.105E+03 0.112E+03 0.768E+03 0.146E+02 -.607E+01 0.404E+01 -.492E-03 0.575E-04 0.448E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 0.429E-05 -.722E-05 -.430E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.764E-04 -.921E-04 0.679E-04
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 0.170E-04 0.247E-04 -.928E-05
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 -.697E-04 0.135E-04 0.506E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.318E-05 -.127E-04 -.231E-04
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.347E-04 -.923E-04 0.859E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.241E-04 -.786E-05 0.111E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.402E-04 0.192E-04 0.714E-04
-.308E+02 0.387E+02 -.268E+02 0.363E+02 -.418E+02 0.222E+02 -.553E+01 0.312E+01 0.458E+01 0.826E-04 -.826E-04 0.584E-04
0.456E+02 0.541E+02 -.956E+02 -.514E+02 -.588E+02 0.922E+02 0.578E+01 0.463E+01 0.339E+01 0.172E-04 0.235E-04 0.160E-03
0.480E+02 -.753E+02 -.146E+03 -.530E+02 0.819E+02 0.145E+03 0.500E+01 -.660E+01 0.521E+00 0.132E-03 -.147E-03 0.129E-03
-.257E+02 0.748E+02 -.162E+03 0.281E+02 -.826E+02 0.162E+03 -.239E+01 0.777E+01 -.406E+00 -.152E-04 -.505E-04 0.186E-03
0.270E+02 -.309E+01 -.199E+03 -.310E+02 0.501E+00 0.206E+03 0.402E+01 0.260E+01 -.667E+01 -.558E-04 0.274E-04 0.218E-03
-.852E+02 -.260E+02 -.162E+03 0.920E+02 0.288E+02 0.163E+03 -.741E+01 -.256E+01 -.188E+01 0.253E-04 0.261E-04 0.202E-04
-.261E+02 0.113E+02 -.148E+03 0.251E+02 -.105E+02 0.147E+03 -.246E+01 0.153E+01 -.234E+01 -.798E-04 0.355E-04 -.269E-04
0.407E+02 -.497E+02 -.133E+03 -.384E+02 0.477E+02 0.133E+03 0.922E+00 -.829E+00 0.348E+00 -.338E-04 0.803E-04 0.205E-03
-----------------------------------------------------------------------------------------------
-.853E+02 -.737E+02 0.679E+02 0.711E-14 0.568E-13 -.540E-12 0.854E+02 0.737E+02 -.679E+02 -.141E-03 -.258E-02 0.250E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.000108 0.071375 0.118066
3.61639 1.20186 7.19583 -0.070099 -0.054772 -0.039281
2.95812 0.86297 14.26732 -0.060855 0.008129 0.046583
0.95336 3.86737 3.50655 -0.008195 -0.026649 0.008646
0.88511 3.71588 10.83686 -0.110657 0.453541 -0.582128
3.39957 3.60760 5.35624 -0.011418 0.012344 -0.050916
3.34297 3.38726 12.57324 -0.026686 -0.083710 -0.116682
1.23036 6.14443 8.94875 -0.095644 -0.207533 0.243833
3.67381 6.07690 7.18436 -0.028876 0.000535 0.074204
3.15262 5.78326 14.43237 0.367207 0.024646 0.442818
1.08088 8.72505 3.43409 0.003671 -0.010308 -0.010618
0.83505 8.52989 10.86021 0.319729 -0.123092 -0.044861
3.47900 8.48857 5.35309 -0.012285 -0.033916 -0.044970
3.34451 8.18277 12.62706 -0.044783 0.105732 -0.037108
6.06295 1.68164 9.06016 0.026434 -0.049999 -0.177087
8.44711 0.95776 7.22042 0.076443 -0.023402 -0.075155
7.92776 1.18152 14.44542 -0.000556 0.075509 0.093070
5.78885 3.58967 3.47989 0.042150 -0.027322 0.019783
5.82152 4.13223 10.79981 -0.286765 0.831364 -0.190862
8.22723 3.38064 5.37634 0.024334 0.047360 -0.053705
8.14530 3.44021 12.55690 -0.020114 -0.024022 -0.000018
6.13485 6.60862 9.02305 -0.061459 -0.065701 0.138052
8.50944 5.88563 7.14719 0.061376 0.028797 0.049742
7.96327 6.40044 15.25858 0.255422 -0.020020 0.035454
5.86005 8.46696 3.45793 0.043194 0.000582 0.031504
5.72428 9.00627 10.85230 0.305662 -0.664452 0.603006
8.32562 8.27961 5.30484 0.003952 0.011710 -0.077251
8.17295 8.33747 12.76300 0.029277 0.046270 -0.032240
9.40421 3.77203 15.24667 -0.045925 -0.013041 -0.051205
5.29972 2.10003 15.23606 -0.080737 -0.492117 -0.348468
5.72688 4.88647 16.50206 -1.877039 1.298121 1.543661
0.67119 0.16173 2.42132 -0.010299 -0.013768 0.006042
0.76780 0.29346 10.27278 -0.128513 0.020873 -0.094778
2.91128 2.35946 6.28834 0.003443 0.016333 0.018750
2.94799 1.82353 12.94193 0.013595 0.003006 -0.045408
1.47831 2.63152 2.52086 0.008016 0.035643 -0.002798
1.49556 2.70844 9.72226 -0.028196 -0.160435 -0.095900
4.04844 4.78404 6.27610 0.023335 -0.081238 -0.023607
3.47741 4.26926 13.93657 0.019775 0.188613 0.177679
4.50654 3.02370 4.31286 0.035521 -0.021072 -0.005402
4.34341 3.66693 11.26079 -0.473170 -0.688734 1.268349
2.14386 4.25717 4.55451 -0.046045 0.022198 0.003254
1.90673 3.96202 12.03601 0.011724 0.014934 0.001465
2.57870 0.69806 8.34730 0.032893 -0.002994 -0.034222
1.47721 0.69856 14.93263 0.008808 0.023082 0.007914
0.11021 1.42344 7.87481 -0.043137 0.024767 -0.043750
8.73798 2.24181 15.41889 -0.045619 0.041368 0.002578
0.46855 5.08377 2.57039 -0.005609 -0.009791 0.012207
0.66453 5.14960 10.10374 -0.262412 0.155264 -0.444619
2.97805 7.24526 6.28421 -0.015826 0.056859 -0.022887
3.67256 6.70467 13.17173 -0.014610 -0.209878 0.126928
1.58928 7.44464 2.49881 0.003689 -0.005017 0.006178
1.37728 7.59736 9.65529 -0.035559 0.113322 0.020724
4.08337 9.68223 6.28579 0.021241 -0.035897 0.005994
3.65264 9.19971 13.85993 0.023250 -0.025815 -0.027515
4.61780 7.90053 4.34818 0.020275 0.002998 0.012673
4.25961 8.49336 11.33067 0.312092 0.145275 -0.285095
2.24916 9.12422 4.50229 -0.028779 0.025934 0.012847
1.79567 8.42961 12.17247 0.024079 0.001682 0.019574
2.67365 5.63953 8.39714 0.062417 0.021760 -0.081106
0.25361 6.27231 7.66067 -0.018135 0.061374 -0.086960
9.01735 5.25903 15.89366 -0.035670 -0.049491 0.137189
5.41072 9.63904 2.44869 0.008126 -0.013177 -0.000622
5.58200 0.79556 10.34351 0.090745 -0.041814 0.228828
7.93904 1.91280 6.00913 -0.028735 0.032715 0.022922
7.63458 1.95235 13.02601 0.023890 0.016402 -0.034978
6.31234 2.32119 2.53686 -0.015754 0.020688 -0.002449
6.39338 3.17739 9.61049 0.082039 -0.058919 0.174568
8.53974 4.34863 6.64330 -0.012889 -0.095310 -0.050299
8.96455 4.17367 13.72950 -0.007944 0.017220 -0.067775
9.47558 3.22251 4.35528 0.059354 -0.028440 -0.015473
9.19630 3.19497 11.41241 1.122314 -0.324255 -1.790803
6.95325 3.96298 4.55802 -0.051467 0.015040 -0.000888
6.85459 4.24782 12.05467 -0.001373 0.018114 -0.008505
7.36775 0.96360 8.43014 -0.082969 0.024508 0.063789
6.50851 0.95128 15.25142 0.062571 -0.061887 -0.019647
4.92637 1.82554 7.91693 0.063896 0.014141 0.069320
3.84245 1.46478 15.52030 -0.275440 -0.203975 -0.049975
5.37401 4.77851 2.47698 -0.006007 0.001098 -0.024079
5.70209 5.65574 10.26315 -0.177004 0.056665 -0.338835
8.02405 6.79255 5.89061 -0.033285 0.045668 -0.011350
8.11602 6.99702 13.72488 0.032257 0.064611 -0.149871
6.35244 7.18407 2.51896 0.010731 0.013051 0.000148
6.29235 8.10836 9.62738 -0.001971 0.110614 -0.069358
8.64195 9.21814 6.59683 0.008647 -0.034836 0.003398
8.63589 9.52999 13.90551 0.006811 -0.041281 -0.020238
9.57290 8.14634 4.28435 0.067619 -0.025883 -0.000659
9.10077 8.08767 11.38626 -0.791853 0.306311 1.741088
7.05564 8.87635 4.48975 -0.066270 0.043616 -0.018336
6.73201 8.83822 12.16494 0.000300 -0.004056 -0.005711
7.53745 6.07474 8.42896 -0.015851 -0.010557 -0.020010
6.53899 5.61156 15.33350 0.000744 0.421018 -1.044687
5.04257 6.65376 7.83014 -0.002841 0.020384 -0.060248
3.95394 5.90297 15.88896 0.379130 0.106538 0.561380
5.53689 3.28707 16.27921 -0.457202 0.527854 -0.015917
5.28146 2.62758 13.67931 0.036719 0.041911 -0.198232
8.07935 7.59291 16.36817 -0.008434 0.068412 0.049029
1.17689 3.56692 15.77084 0.113051 -0.034447 0.014546
1.61114 6.29900 14.66136 0.141632 -0.027523 0.005560
6.67833 4.74237 17.84591 -0.066436 0.286962 0.655159
4.19226 6.27328 18.25431 2.380281 -1.683837 1.364751
0.97890 1.10553 2.51757 0.002638 -0.016385 -0.010329
1.91994 2.91559 1.70414 0.007220 -0.015611 0.000221
0.90863 5.97807 2.57133 0.009389 0.008362 -0.006756
2.02044 7.69333 1.66475 0.000330 -0.013884 0.011490
5.74587 0.83143 2.53578 0.003230 -0.014627 -0.025335
6.68857 2.58671 1.68167 0.000895 -0.011905 0.006379
5.74850 5.70069 2.54215 0.013282 0.016977 -0.006814
6.74205 7.43679 1.66582 0.004928 -0.017718 0.009890
5.98794 2.22406 13.12784 0.017308 -0.004864 -0.023757
0.79683 0.14398 14.50308 -0.002064 -0.007837 -0.005009
7.48386 8.35594 16.27718 0.001182 0.002245 0.039175
1.44388 2.62481 15.80547 0.022006 0.003738 0.007572
1.15463 5.97502 15.45992 -0.000449 0.013530 0.032154
7.57726 5.07577 18.04717 -0.631356 0.233305 -0.487039
4.98801 5.80325 19.00035 -3.411771 2.370856 -3.327172
3.46770 6.75085 17.11975 3.226662 -2.896638 0.787623
-----------------------------------------------------------------------------------
total drift: 0.081267 0.033263 0.035049
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -841.4147170095 eV
energy without entropy= -841.4376002279 energy(sigma->0) = -841.42234475
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.502 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.531 2.152
6 0.619 0.975 0.509 2.103
7 0.607 0.930 0.475 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.966 0.478 2.073
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.975 0.508 2.102
14 0.626 0.994 0.523 2.143
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 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.947 0.472 2.038
25 0.629 0.982 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.600 0.895 0.436 1.931
29 0.624 0.958 0.475 2.056
30 0.631 0.993 0.511 2.135
31 0.607 0.863 0.404 1.873
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 4.221
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.237 2.998 0.006 4.241
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 2.971 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.958 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 2.989 0.006 4.232
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 2.994 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.953 0.006 4.199
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 1.242 2.999 0.007 4.247
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 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.973 0.008 4.224
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 4.206
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 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
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 2.999 0.007 4.245
93 1.231 3.007 0.005 4.242
94 1.256 2.839 0.005 4.100
95 1.235 3.000 0.005 4.241
96 1.246 2.985 0.011 4.241
97 1.243 2.957 0.011 4.211
98 1.246 2.958 0.011 4.215
99 1.245 2.956 0.011 4.211
100 1.235 2.961 0.009 4.205
101 1.242 2.766 0.003 4.010
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 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.147 0.006 0.000 0.153
116 0.104 0.002 0.000 0.106
117 0.073 0.001 0.000 0.074
--------------------------------------------------
tot 108.01 238.97 16.04 363.02
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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): 1064.958
User time (sec): 874.697
System time (sec): 190.261
Elapsed time (sec): 1065.158
Maximum memory used (kb): 942300.
Average memory used (kb): N/A
Minor page faults: 304663
Major page faults: 0
Voluntary context switches: 22490