./iterations/neb0_image05_iter49_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 12:17:04
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 0.302 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 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 0.347 0.536- 39 1.63 43 1.64 35 1.66 41 1.66
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 0.332 0.590 0.617- 39 1.61 94 1.63 99 1.64 51 1.64
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.839 0.539- 51 1.62 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 0.812 0.124 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.354 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 0.815 0.657 0.652- 92 1.63 97 1.65 82 1.67 62 1.69
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.857 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.964 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.539 0.222 0.650- 95 1.61 78 1.62 96 1.66 76 1.68
31 0.566 0.515 0.707- 95 1.65 92 1.68 100 1.71 94 1.76 101 2.02
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 0.301 0.186 0.552- 3 1.64 7 1.66
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.357 0.436 0.595- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.66
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 0.150 0.072 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.659- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.382 0.689 0.564- 14 1.62 10 1.64
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.945 0.591- 3 1.62 14 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.862 0.520- 12 1.63 14 1.63
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.922 0.538 0.679- 29 1.67 24 1.69
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.783 0.201 0.556- 17 1.64 21 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.921 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.436 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.666 0.106 0.652- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.392 0.148 0.662- 30 1.62 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.719 0.586- 28 1.65 24 1.67
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.883 0.979 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 0.666 0.584 0.656- 24 1.63 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.421 0.596 0.676- 10 1.63 31 1.76
95 0.549 0.350 0.694- 30 1.61 31 1.65
96 0.541 0.271 0.582- 110 0.98 30 1.66
97 0.831 0.781 0.700- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.178 0.648 0.631- 114 0.97 10 1.64
100 0.670 0.508 0.766- 115 0.97 31 1.71
101 0.444 0.585 0.770- 116 0.97 117 1.01 31 2.02
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 0.614 0.226 0.560- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.270 0.674- 98 0.98
114 0.121 0.613 0.661- 99 0.97
115 0.766 0.531 0.761- 100 0.97
116 0.495 0.634 0.800- 101 0.97
117 0.410 0.652 0.740- 101 1.01
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.125458640 0.129440610 0.386015120
0.371127790 0.123339160 0.307150860
0.302204650 0.087787340 0.608912380
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343338060 0.346764130 0.535973340
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.332447100 0.589965340 0.617265460
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.344218170 0.838781420 0.539251280
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.811886830 0.123674410 0.617254430
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835989470 0.353692120 0.535961500
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.815251840 0.657311820 0.651899200
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838737450 0.856577240 0.544853490
0.964455310 0.387241120 0.650687920
0.538841320 0.222044390 0.650103690
0.566223520 0.515227810 0.706701700
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.301494470 0.186258330 0.552180120
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.356594370 0.435606310 0.594504720
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195925020 0.406762980 0.513542640
0.264636230 0.071637870 0.356300840
0.150487420 0.071738850 0.637064100
0.011309780 0.146078830 0.336132900
0.896044860 0.231269230 0.658648820
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.382050150 0.688915290 0.564390580
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.375022880 0.944569360 0.591421820
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.185016370 0.862478150 0.519544500
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922221790 0.537831410 0.679498390
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783496820 0.201073600 0.556180420
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920927810 0.429016200 0.585849190
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703735100 0.436483660 0.514360880
0.756106810 0.098888730 0.359836870
0.666221550 0.106045690 0.652485190
0.505562790 0.187344010 0.337930610
0.392292500 0.148296400 0.662476610
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834844230 0.718501550 0.585887790
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.883123140 0.979178580 0.594455650
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690765040 0.906952140 0.519169590
0.773522520 0.623413830 0.359786520
0.665745170 0.583735130 0.655705360
0.517488120 0.682834440 0.334225970
0.421458860 0.595711140 0.676279760
0.549471020 0.349727270 0.693638530
0.540677770 0.270673340 0.582383200
0.831461510 0.780980490 0.699576220
0.120647290 0.366462360 0.673004580
0.178016180 0.648221490 0.630688950
0.669526550 0.508477150 0.765605080
0.444344130 0.585443380 0.770279970
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
0.614270390 0.226444220 0.560261420
0.080712180 0.014747370 0.618935800
0.769300170 0.858279350 0.694921120
0.148347560 0.269936370 0.674322560
0.121148900 0.612659840 0.661417600
0.765868300 0.530717590 0.760785990
0.495364360 0.633711890 0.799745640
0.409772610 0.651525930 0.740300060
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
0.30220465 0.08778734 0.60891238
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34333806 0.34676413 0.53597334
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33244710 0.58996534 0.61726546
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34421817 0.83878142 0.53925128
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81188683 0.12367441 0.61725443
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83598947 0.35369212 0.53596150
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81525184 0.65731182 0.65189920
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83873745 0.85657724 0.54485349
0.96445531 0.38724112 0.65068792
0.53884132 0.22204439 0.65010369
0.56622352 0.51522781 0.70670170
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30149447 0.18625833 0.55218012
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35659437 0.43560631 0.59450472
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19592502 0.40676298 0.51354264
0.26463623 0.07163787 0.35630084
0.15048742 0.07173885 0.63706410
0.01130978 0.14607883 0.33613290
0.89604486 0.23126923 0.65864882
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38205015 0.68891529 0.56439058
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37502288 0.94456936 0.59142182
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18501637 0.86247815 0.51954450
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92222179 0.53783141 0.67949839
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78349682 0.20107360 0.55618042
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92092781 0.42901620 0.58584919
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70373510 0.43648366 0.51436088
0.75610681 0.09888873 0.35983687
0.66622155 0.10604569 0.65248519
0.50556279 0.18734401 0.33793061
0.39229250 0.14829640 0.66247661
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83484423 0.71850155 0.58588779
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88312314 0.97917858 0.59445565
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69076504 0.90695214 0.51916959
0.77352252 0.62341383 0.35978652
0.66574517 0.58373513 0.65570536
0.51748812 0.68283444 0.33422597
0.42145886 0.59571114 0.67627976
0.54947102 0.34972727 0.69363853
0.54067777 0.27067334 0.58238320
0.83146151 0.78098049 0.69957622
0.12064729 0.36646236 0.67300458
0.17801618 0.64822149 0.63068895
0.66952655 0.50847715 0.76560508
0.44434413 0.58544338 0.77027997
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
0.61427039 0.22644422 0.56026142
0.08071218 0.01474737 0.61893580
0.76930017 0.85827935 0.69492112
0.14834756 0.26993637 0.67432256
0.12114890 0.61265984 0.66141760
0.76586830 0.53071759 0.76078599
0.49536436 0.63371189 0.79974564
0.40977261 0.65152593 0.74030006
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.94477882 0.85542793 14.26540439
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34559592 3.37898065 12.55661190
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.23947093 5.74881106 14.46109767
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35417200 8.17335457 12.63340643
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.91128508 1.20512303 14.46083926
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14614891 3.44648920 12.55633451
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.94407481 6.40505671 15.27248585
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17292611 8.34676273 12.76465321
9.39796117 3.77340139 15.24410837
5.25064225 2.16367159 15.23042122
5.51746317 5.02054465 16.55638128
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.93785859 1.81496077 12.93629915
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.47476965 4.24468728 13.92786634
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90915609 3.96362864 12.03111264
2.57870011 0.69806233 8.34730206
1.46639758 0.69904631 14.92493387
0.11020612 1.42343886 7.87481402
8.73134785 2.25356138 15.43061379
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.72281892 6.71301104 13.22236190
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65434295 9.20418611 13.85564114
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80285871 8.40426309 12.17172229
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98642423 5.24080137 15.91907084
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63464373 1.95932550 13.03001690
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97381528 4.18047114 13.72508735
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85742001 4.25323646 12.05028210
7.36774671 0.96360343 8.43014304
6.49187597 1.03334314 15.28621424
4.92636561 1.82553998 7.91693019
3.82262365 1.44504758 15.52029003
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13498933 7.00130902 13.72599166
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.60543448 9.54142942 13.92671674
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73103559 8.83763188 12.16293902
7.53745096 6.07474385 8.42896346
6.48723397 5.68810190 15.36165535
5.04256984 6.65375729 7.83013907
4.10683000 5.80479998 15.84366581
5.35422145 3.40785443 16.25034152
5.26853721 2.63752764 13.64388725
8.10202702 7.61012381 16.38944782
1.17562580 3.57092650 15.76693594
1.73464662 6.31647763 14.77557890
6.52408095 4.95476406 17.93635082
4.32983139 5.70474764 18.04587265
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
5.98564725 2.20654494 13.12562526
0.78648531 0.14370309 14.50022986
7.49630703 8.36334864 16.28038962
1.44554610 2.63034637 15.79781315
1.18051365 5.96995353 15.49547988
7.46286579 5.17148203 17.82345072
4.82698884 6.17509144 18.73618494
3.99295544 6.34867715 17.34351291
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1364 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2901
total energy-change (2. order) : 0.4228061E+04 (-0.2387599E+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 = 46135.51935619
-Hartree energ DENC = -76242.84161782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.33975367
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01323760
eigenvalues EBANDS = -1938.02997737
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.06066867 eV
energy without entropy = 4228.04743107 energy(sigma->0) = 4228.05625614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4656295E+04 (-0.4560782E+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 = 46135.51935619
-Hartree energ DENC = -76242.84161782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.33975367
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01834692
eigenvalues EBANDS = -6594.33001783
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.23426247 eV
energy without entropy = -428.25260939 energy(sigma->0) = -428.24037811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139644E+03 (-0.5116986E+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 = 46135.51935619
-Hartree energ DENC = -76242.84161782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.33975367
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01530832
eigenvalues EBANDS = -7108.29135844
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.19864168 eV
energy without entropy = -942.21395000 energy(sigma->0) = -942.20374445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1231160E+02 (-0.1226478E+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 = 46135.51935619
-Hartree energ DENC = -76242.84161782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.33975367
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01491912
eigenvalues EBANDS = -7120.60257232
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.51024476 eV
energy without entropy = -954.52516388 energy(sigma->0) = -954.51521780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4048165E+00 (-0.4042689E+00)
number of electron 560.0000034 magnetization
augmentation part 51.8890522 magnetization
Broyden mixing:
rms(total) = 0.81110E+01 rms(broyden)= 0.81054E+01
rms(prec ) = 0.84232E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -76242.84161782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.33975367
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01481067
eigenvalues EBANDS = -7121.00728038
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.91506127 eV
energy without entropy = -954.92987194 energy(sigma->0) = -954.91999816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080158E+03 (-0.4697939E+02)
number of electron 560.0000028 magnetization
augmentation part 42.2537126 magnetization
Broyden mixing:
rms(total) = 0.37468E+01 rms(broyden)= 0.37445E+01
rms(prec ) = 0.37801E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
1.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -77558.10003000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.08925017
PAW double counting = 45829.73279283 -45433.05806678
entropy T*S EENTRO = 0.01285744
eigenvalues EBANDS = -5757.81257508
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89924424 eV
energy without entropy = -846.91210168 energy(sigma->0) = -846.90353005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4994613E+00 (-0.1458754E+01)
number of electron 560.0000028 magnetization
augmentation part 41.5650829 magnetization
Broyden mixing:
rms(total) = 0.14562E+01 rms(broyden)= 0.14560E+01
rms(prec ) = 0.14851E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.2767 1.2767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -77777.64012075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.21445906
PAW double counting = 65353.62887766 -64956.62365015
entropy T*S EENTRO = 0.01383034
eigenvalues EBANDS = -5549.22970633
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39978299 eV
energy without entropy = -846.41361333 energy(sigma->0) = -846.40439310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3831519E+00 (-0.9879386E-01)
number of electron 560.0000028 magnetization
augmentation part 41.7818720 magnetization
Broyden mixing:
rms(total) = 0.59658E+00 rms(broyden)= 0.59655E+00
rms(prec ) = 0.61542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
1.0842 1.0842 2.5024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -77885.66370553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.13054213
PAW double counting = 75239.44081653 -74842.47362523
entropy T*S EENTRO = 0.02651308
eigenvalues EBANDS = -5444.71369929
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01663112 eV
energy without entropy = -846.04314420 energy(sigma->0) = -846.02546882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.9246503E-01 (-0.4460602E-01)
number of electron 560.0000029 magnetization
augmentation part 41.7055285 magnetization
Broyden mixing:
rms(total) = 0.11983E+00 rms(broyden)= 0.11949E+00
rms(prec ) = 0.13458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3689
2.5086 1.1094 1.1094 0.7480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -78027.23155535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07242101
PAW double counting = 83105.58549650 -82709.17690903
entropy T*S EENTRO = 0.05320804
eigenvalues EBANDS = -5308.46335445
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92416609 eV
energy without entropy = -845.97737413 energy(sigma->0) = -845.94190211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4147252E-02 (-0.9312003E-02)
number of electron 560.0000028 magnetization
augmentation part 41.6804303 magnetization
Broyden mixing:
rms(total) = 0.93599E-01 rms(broyden)= 0.92907E-01
rms(prec ) = 0.10928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3146
2.5368 1.5548 1.0330 1.0330 0.4156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -78043.99819131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39874263
PAW double counting = 82841.22539659 -82444.79399335
entropy T*S EENTRO = 0.04263985
eigenvalues EBANDS = -5292.03114044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92001884 eV
energy without entropy = -845.96265869 energy(sigma->0) = -845.93423212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) : 0.1630466E-01 (-0.1841815E-02)
number of electron 560.0000026 magnetization
augmentation part 41.6731882 magnetization
Broyden mixing:
rms(total) = 0.80361E-01 rms(broyden)= 0.79785E-01
rms(prec ) = 0.92272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1708
2.5398 1.6944 1.0359 1.0359 0.3969 0.3219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -78067.54890927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71013734
PAW double counting = 82549.93672060 -82153.43997075
entropy T*S EENTRO = 0.06294667
eigenvalues EBANDS = -5268.86116594
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90371418 eV
energy without entropy = -845.96666085 energy(sigma->0) = -845.92469640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.7456502E-02 (-0.1052871E-02)
number of electron 560.0000028 magnetization
augmentation part 41.6729791 magnetization
Broyden mixing:
rms(total) = 0.47785E-01 rms(broyden)= 0.47386E-01
rms(prec ) = 0.61247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1921
2.5598 2.0641 1.0369 1.0369 0.6873 0.6873 0.2720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -78073.43955248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77403649
PAW double counting = 82437.28301410 -82040.75596724
entropy T*S EENTRO = 0.06528039
eigenvalues EBANDS = -5263.05959612
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89625767 eV
energy without entropy = -845.96153806 energy(sigma->0) = -845.91801780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1144255E-01 (-0.1046173E-02)
number of electron 560.0000027 magnetization
augmentation part 41.6758452 magnetization
Broyden mixing:
rms(total) = 0.48563E-01 rms(broyden)= 0.48116E-01
rms(prec ) = 0.63923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0641
2.5615 2.0828 1.0378 1.0378 0.6769 0.6769 0.2933 0.1460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -78090.43517903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87787850
PAW double counting = 82235.09507652 -81838.50399578
entropy T*S EENTRO = 0.09496728
eigenvalues EBANDS = -5246.25008980
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.88481513 eV
energy without entropy = -845.97978240 energy(sigma->0) = -845.91647089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1212644E-02 (-0.5399044E-03)
number of electron 560.0000027 magnetization
augmentation part 41.6761397 magnetization
Broyden mixing:
rms(total) = 0.47601E-01 rms(broyden)= 0.47582E-01
rms(prec ) = 0.64281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9633
2.5624 2.0983 1.0402 1.0402 0.6711 0.6711 0.2790 0.1535 0.1535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -78090.73182265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87944755
PAW double counting = 82233.93967305 -81837.34744400
entropy T*S EENTRO = 0.09784744
eigenvalues EBANDS = -5245.95783106
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.88360248 eV
energy without entropy = -845.98144992 energy(sigma->0) = -845.91621830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.5915194E-03 (-0.1447891E-04)
number of electron 560.0000027 magnetization
augmentation part 41.6762113 magnetization
Broyden mixing:
rms(total) = 0.47253E-01 rms(broyden)= 0.47253E-01
rms(prec ) = 0.64158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9186
2.5640 2.1099 1.0403 1.0403 0.6771 0.6771 0.2656 0.2862 0.2862 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -78090.72142672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88039878
PAW double counting = 82234.17851848 -81837.58607384
entropy T*S EENTRO = 0.09823866
eigenvalues EBANDS = -5245.96919350
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.88301096 eV
energy without entropy = -845.98124962 energy(sigma->0) = -845.91575718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3741
total energy-change (2. order) :-0.2587692E-02 (-0.1274764E-04)
number of electron 560.0000027 magnetization
augmentation part 41.6779334 magnetization
Broyden mixing:
rms(total) = 0.44344E-01 rms(broyden)= 0.44325E-01
rms(prec ) = 0.58085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0353
2.6492 2.2736 0.8564 1.0872 1.0872 0.9524 0.6708 0.6708 0.4434 0.4434
0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -78092.87689742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88413094
PAW double counting = 82200.94130951 -81804.34148522
entropy T*S EENTRO = 0.08903889
eigenvalues EBANDS = -5243.81822254
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.88559866 eV
energy without entropy = -845.97463754 energy(sigma->0) = -845.91527828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3822
total energy-change (2. order) :-0.2251759E-02 (-0.5776690E-03)
number of electron 560.0000028 magnetization
augmentation part 41.6830601 magnetization
Broyden mixing:
rms(total) = 0.34949E-01 rms(broyden)= 0.34705E-01
rms(prec ) = 0.41188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0602
2.6689 2.5015 0.9333 1.0864 1.0864 1.0357 1.0357 0.6169 0.6169 0.4433
0.4433 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -78106.01098539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94071995
PAW double counting = 82113.34106715 -81716.71017379
entropy T*S EENTRO = 0.06578682
eigenvalues EBANDS = -5230.75079234
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.88785041 eV
energy without entropy = -845.95363724 energy(sigma->0) = -845.90977936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.2363076E-02 (-0.4807713E-03)
number of electron 560.0000028 magnetization
augmentation part 41.6820908 magnetization
Broyden mixing:
rms(total) = 0.42586E-01 rms(broyden)= 0.42560E-01
rms(prec ) = 0.46714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0559
2.7365 2.5326 0.9523 1.1336 1.1336 1.0811 1.0811 0.7697 0.5708 0.5708
0.4556 0.4556 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -78115.88546532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98572179
PAW double counting = 82062.71314709 -81666.07594777
entropy T*S EENTRO = 0.06123279
eigenvalues EBANDS = -5220.92542925
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89021349 eV
energy without entropy = -845.95144628 energy(sigma->0) = -845.91062442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) :-0.1063025E-02 (-0.2769812E-03)
number of electron 560.0000028 magnetization
augmentation part 41.6800246 magnetization
Broyden mixing:
rms(total) = 0.40916E-01 rms(broyden)= 0.40908E-01
rms(prec ) = 0.44004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1059
2.8118 2.5106 0.9604 1.2424 1.2424 1.1843 1.1843 0.9916 0.9916 0.6080
0.6080 0.4464 0.4464 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -78122.73748286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02117383
PAW double counting = 82064.68780184 -81668.05202550
entropy T*S EENTRO = 0.05597667
eigenvalues EBANDS = -5214.10324768
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89127652 eV
energy without entropy = -845.94725318 energy(sigma->0) = -845.90993541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3804
total energy-change (2. order) :-0.2476283E-02 (-0.2315426E-03)
number of electron 560.0000028 magnetization
augmentation part 41.6796482 magnetization
Broyden mixing:
rms(total) = 0.35842E-01 rms(broyden)= 0.35834E-01
rms(prec ) = 0.38067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1620
3.2650 2.5232 0.9624 1.5361 1.5361 1.1932 1.1932 0.9948 0.9948 0.8901
0.5963 0.5963 0.4476 0.4476 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -78131.19464533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05096383
PAW double counting = 82099.50673537 -81702.87152278
entropy T*S EENTRO = 0.05258383
eigenvalues EBANDS = -5205.67439490
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89375280 eV
energy without entropy = -845.94633663 energy(sigma->0) = -845.91128074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4065
total energy-change (2. order) :-0.4710406E-02 (-0.2334530E-03)
number of electron 560.0000028 magnetization
augmentation part 41.6783533 magnetization
Broyden mixing:
rms(total) = 0.32118E-01 rms(broyden)= 0.32116E-01
rms(prec ) = 0.34096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
3.8073 2.5781 2.3711 2.3711 0.9638 1.0892 1.0892 1.0647 1.0647 0.9398
0.9398 0.6004 0.6004 0.4476 0.4476 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -78140.67791998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08485937
PAW double counting = 82115.61473608 -81718.97805873
entropy T*S EENTRO = 0.05111217
eigenvalues EBANDS = -5196.22971930
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89846320 eV
energy without entropy = -845.94957538 energy(sigma->0) = -845.91550060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4362
total energy-change (2. order) :-0.8385803E-02 (-0.4671459E-03)
number of electron 560.0000028 magnetization
augmentation part 41.6770190 magnetization
Broyden mixing:
rms(total) = 0.29158E-01 rms(broyden)= 0.29154E-01
rms(prec ) = 0.32477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3271
4.2409 2.6603 2.6603 2.5669 0.9643 1.0877 1.0877 1.0665 1.0665 1.0194
1.0194 0.7744 0.5989 0.5989 0.4476 0.4476 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -78148.90133386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09575078
PAW double counting = 82152.64459027 -81756.01293064
entropy T*S EENTRO = 0.05005651
eigenvalues EBANDS = -5188.01950924
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90684901 eV
energy without entropy = -845.95690552 energy(sigma->0) = -845.92353451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) :-0.5972676E-02 (-0.1106214E-02)
number of electron 560.0000028 magnetization
augmentation part 41.6774074 magnetization
Broyden mixing:
rms(total) = 0.31962E-01 rms(broyden)= 0.31958E-01
rms(prec ) = 0.37043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2471
4.3787 2.6645 2.2359 2.2359 0.9634 1.0959 1.0959 1.0575 1.0575 0.9919
0.9919 0.8105 0.5990 0.5990 0.4476 0.4476 0.2538 0.5217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -78151.14247208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09581587
PAW double counting = 82149.61690170 -81752.98520820
entropy T*S EENTRO = 0.04965059
eigenvalues EBANDS = -5185.78403674
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91282168 eV
energy without entropy = -845.96247228 energy(sigma->0) = -845.92937188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.2846219E-02 (-0.7115773E-03)
number of electron 560.0000028 magnetization
augmentation part 41.6777565 magnetization
Broyden mixing:
rms(total) = 0.33259E-01 rms(broyden)= 0.33256E-01
rms(prec ) = 0.37446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1836
4.3847 2.6685 2.2311 2.2311 0.9633 1.0961 1.0961 1.0612 1.0612 0.9870
0.9870 0.8077 0.5990 0.5990 0.4476 0.4476 0.2538 0.5499 0.0174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -78150.21414282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09838732
PAW double counting = 82155.19105239 -81758.55908972
entropy T*S EENTRO = 0.04983742
eigenvalues EBANDS = -5186.71254723
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90997546 eV
energy without entropy = -845.95981288 energy(sigma->0) = -845.92658794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1146651E-03 (-0.7357744E-04)
number of electron 560.0000028 magnetization
augmentation part 41.6776575 magnetization
Broyden mixing:
rms(total) = 0.32732E-01 rms(broyden)= 0.32732E-01
rms(prec ) = 0.36780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1404
4.3723 2.6711 2.2595 2.2595 0.9632 1.1002 1.1002 1.0628 1.0628 0.9859
0.9859 0.8227 0.5991 0.5991 0.4476 0.4476 0.2538 0.6195 0.0980 0.0980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -78150.15999031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09871113
PAW double counting = 82155.41434356 -81758.78224757
entropy T*S EENTRO = 0.04983698
eigenvalues EBANDS = -5186.76704177
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90986080 eV
energy without entropy = -845.95969778 energy(sigma->0) = -845.92647313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2211
total energy-change (2. order) :-0.2940978E-04 (-0.2031422E-05)
number of electron 560.0000028 magnetization
augmentation part 41.6776594 magnetization
Broyden mixing:
rms(total) = 0.32538E-01 rms(broyden)= 0.32538E-01
rms(prec ) = 0.36596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1726
4.4453 1.5647 2.6482 2.4305 2.1414 0.9657 1.1155 1.1155 1.0502 1.0502
1.0078 1.0078 0.8337 0.5993 0.5993 0.4476 0.4476 0.2538 0.3493 0.2759
0.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -78150.17582808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09868414
PAW double counting = 82155.81265157 -81759.18043042
entropy T*S EENTRO = 0.04983210
eigenvalues EBANDS = -5186.75132671
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90989021 eV
energy without entropy = -845.95972231 energy(sigma->0) = -845.92650091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) : 0.2812626E-02 (-0.3388790E-04)
number of electron 560.0000028 magnetization
augmentation part 41.6773871 magnetization
Broyden mixing:
rms(total) = 0.30781E-01 rms(broyden)= 0.30780E-01
rms(prec ) = 0.34058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
4.6765 3.6373 2.6079 2.6079 0.9651 2.0070 1.1221 1.1221 1.2528 1.0867
1.0867 0.9039 0.9039 0.5990 0.5990 0.4476 0.4476 0.6009 0.6009 0.2538
0.2744 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -78149.59702050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10283650
PAW double counting = 82172.10351662 -81775.46888223
entropy T*S EENTRO = 0.04988045
eigenvalues EBANDS = -5187.33393560
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90707758 eV
energy without entropy = -845.95695803 energy(sigma->0) = -845.92370440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4317
total energy-change (2. order) : 0.4218467E-02 (-0.3056027E-03)
number of electron 560.0000028 magnetization
augmentation part 41.6767442 magnetization
Broyden mixing:
rms(total) = 0.31025E-01 rms(broyden)= 0.31021E-01
rms(prec ) = 0.32740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2918
4.8278 3.3552 2.6117 2.6117 0.9651 1.8449 1.8449 1.1137 1.1137 1.0320
1.0320 1.0690 1.0690 0.4476 0.4476 0.8325 0.8325 0.6002 0.6002 0.6654
0.2538 0.2700 0.2700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -78147.95112924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10714593
PAW double counting = 82204.84522685 -81808.20203396
entropy T*S EENTRO = 0.05049038
eigenvalues EBANDS = -5188.98908626
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90285912 eV
energy without entropy = -845.95334950 energy(sigma->0) = -845.91968924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1144281E-02 (-0.4249394E-03)
number of electron 560.0000028 magnetization
augmentation part 41.6774746 magnetization
Broyden mixing:
rms(total) = 0.22771E-01 rms(broyden)= 0.22768E-01
rms(prec ) = 0.24342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2569
4.8909 3.3895 2.5411 2.5411 0.9651 1.9540 1.9540 1.1253 1.1253 1.0544
1.0544 1.0633 1.0633 0.8267 0.8267 0.4476 0.4476 0.6006 0.6006 0.6216
0.2538 0.2703 0.2703 0.2796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -78148.29258633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09668375
PAW double counting = 82206.41801650 -81809.77036460
entropy T*S EENTRO = 0.05017926
eigenvalues EBANDS = -5188.64245916
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90400340 eV
energy without entropy = -845.95418265 energy(sigma->0) = -845.92072982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1392454E-03 (-0.3960239E-04)
number of electron 560.0000028 magnetization
augmentation part 41.6775398 magnetization
Broyden mixing:
rms(total) = 0.22833E-01 rms(broyden)= 0.22833E-01
rms(prec ) = 0.24387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2627
5.0308 3.5072 2.5479 2.5479 0.9651 1.8131 1.8131 1.1362 1.1362 1.1324
1.1324 1.0690 1.0690 0.8399 0.8399 0.7356 0.7356 0.4476 0.4476 0.6000
0.6000 0.6262 0.2538 0.2706 0.2706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -78148.35550544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09560051
PAW double counting = 82204.16069090 -81807.51227604
entropy T*S EENTRO = 0.05013927
eigenvalues EBANDS = -5188.57931902
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90414264 eV
energy without entropy = -845.95428191 energy(sigma->0) = -845.92085573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) : 0.8765217E-04 (-0.9851481E-05)
number of electron 560.0000028 magnetization
augmentation part 41.6772125 magnetization
Broyden mixing:
rms(total) = 0.21111E-01 rms(broyden)= 0.21111E-01
rms(prec ) = 0.22624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3383
5.4690 3.8908 2.7698 2.4061 2.1593 2.1593 0.9651 1.4145 1.4145 1.2245
1.2245 1.0697 1.0697 0.8746 0.8746 0.4476 0.4476 0.2538 0.7967 0.7967
0.6006 0.6006 0.7212 0.6047 0.2705 0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -78148.45929456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09727116
PAW double counting = 82202.83508487 -81806.18670308
entropy T*S EENTRO = 0.05024208
eigenvalues EBANDS = -5188.47718264
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90405499 eV
energy without entropy = -845.95429707 energy(sigma->0) = -845.92080235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) : 0.6471630E-03 (-0.4175926E-04)
number of electron 560.0000028 magnetization
augmentation part 41.6776080 magnetization
Broyden mixing:
rms(total) = 0.16820E-01 rms(broyden)= 0.16819E-01
rms(prec ) = 0.17990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3900
6.2561 4.0806 2.8119 2.7113 2.7113 2.3895 0.9651 1.4622 1.1065 1.1065
1.0921 1.0921 1.0726 1.0726 0.9281 0.9281 0.4476 0.4476 0.8537 0.2538
0.6921 0.6921 0.5996 0.5996 0.6166 0.2705 0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -78148.20447270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09318556
PAW double counting = 82204.85706264 -81808.20344702
entropy T*S EENTRO = 0.05111763
eigenvalues EBANDS = -5188.73338112
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90340783 eV
energy without entropy = -845.95452546 energy(sigma->0) = -845.92044704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) : 0.4375477E-03 (-0.1253038E-03)
number of electron 560.0000028 magnetization
augmentation part 41.6774934 magnetization
Broyden mixing:
rms(total) = 0.15552E-01 rms(broyden)= 0.15550E-01
rms(prec ) = 0.16290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3451
6.3527 4.0651 2.8180 2.6264 2.6264 2.4172 0.9651 1.4966 1.1221 1.1221
1.0822 1.0822 1.0644 1.0644 0.9280 0.9280 0.8628 0.4476 0.4476 0.6883
0.6883 0.5996 0.5996 0.6219 0.2538 0.1517 0.2705 0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -78147.97621967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09256113
PAW double counting = 82210.18474411 -81813.52847632
entropy T*S EENTRO = 0.05272679
eigenvalues EBANDS = -5188.96483351
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90297028 eV
energy without entropy = -845.95569707 energy(sigma->0) = -845.92054588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1574563E-03 (-0.1070952E-03)
number of electron 560.0000028 magnetization
augmentation part 41.6772988 magnetization
Broyden mixing:
rms(total) = 0.14245E-01 rms(broyden)= 0.14244E-01
rms(prec ) = 0.14914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3012
6.3554 4.0650 2.8138 2.6376 2.6376 2.4194 0.9651 1.4787 1.1230 1.1230
1.0832 1.0832 1.0656 1.0656 0.9260 0.9260 0.8644 0.4476 0.4476 0.6890
0.6890 0.5996 0.5996 0.6250 0.2538 0.1812 0.2705 0.2705 0.0288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -78148.00914656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09261584
PAW double counting = 82210.21011476 -81813.55382814
entropy T*S EENTRO = 0.05257155
eigenvalues EBANDS = -5188.93198237
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90312774 eV
energy without entropy = -845.95569929 energy(sigma->0) = -845.92065159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.7681432E-05 (-0.1593267E-05)
number of electron 560.0000028 magnetization
augmentation part 41.6772988 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.51935619
-Hartree energ DENC = -78148.00669244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09251399
PAW double counting = 82210.09465039 -81813.43838212
entropy T*S EENTRO = 0.05256374
eigenvalues EBANDS = -5188.93431617
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90313542 eV
energy without entropy = -845.95569916 energy(sigma->0) = -845.92065667
--------------------------------------------------------------------------------------------------------
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 -90.1335 2 -90.2016 3 -89.8831 4 -90.0017 5 -89.7995
6 -90.1964 7 -90.0281 8 -90.0112 9 -90.1454 10 -89.5956
11 -89.9794 12 -90.2085 13 -90.1864 14 -89.9939 15 -90.2834
16 -90.1818 17 -90.8817 18 -90.0144 19 -90.1676 20 -90.1669
21 -90.1914 22 -90.0738 23 -90.0768 24 -90.3384 25 -89.9999
26 -90.3373 27 -90.1649 28 -90.9889 29 -90.4894 30 -90.2811
31 -90.4583 32 -75.5188 33 -76.1110 34 -76.0879 35 -75.6438
36 -76.5299 37 -75.8967 38 -76.0814 39 -75.4688 40 -76.0735
41 -76.0201 42 -76.0770 43 -75.3945 44 -76.0544 45 -76.0557
46 -76.0616 47 -76.4514 48 -75.5547 49 -75.7555 50 -76.0419
51 -75.7499 52 -76.5114 53 -76.0049 54 -76.0973 55 -75.8963
56 -76.0640 57 -76.0525 58 -76.0598 59 -76.0737 60 -75.9806
61 -75.9444 62 -76.2397 63 -75.5573 64 -76.2941 65 -76.0742
66 -76.6454 67 -76.5758 68 -76.2295 69 -76.0461 70 -76.3289
71 -76.0819 72 -76.0994 73 -76.0615 74 -76.2855 75 -76.1303
76 -76.3967 77 -76.1566 78 -76.0188 79 -75.5816 80 -75.9023
81 -76.0344 82 -76.2353 83 -76.5735 84 -76.0413 85 -76.0900
86 -76.6579 87 -76.0594 88 -76.3135 89 -76.0468 90 -76.2356
91 -76.0400 92 -75.6286 93 -76.0606 94 -75.5413 95 -75.9876
96 -76.1505 97 -76.0386 98 -76.0701 99 -75.5467 100 -75.3743
101 -77.3570 102 -39.0071 103 -40.7532 104 -39.0486 105 -40.7311
106 -39.0229 107 -40.7895 108 -39.0540 109 -40.7913 110 -40.1129
111 -40.0965 112 -40.3370 113 -39.9618 114 -39.7145 115 -39.6915
116 -40.9665 117 -40.2031
E-fermi : -2.0140 XC(G=0): -6.1416 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2501 2.00000
2 -22.1191 2.00000
3 -21.7266 2.00000
4 -21.5541 2.00000
5 -21.4934 2.00000
6 -21.4161 2.00000
7 -21.4083 2.00000
8 -21.3813 2.00000
9 -21.3468 2.00000
10 -21.3383 2.00000
11 -21.3271 2.00000
12 -21.2509 2.00000
13 -21.2282 2.00000
14 -21.1731 2.00000
15 -21.0234 2.00000
16 -20.9184 2.00000
17 -20.8668 2.00000
18 -20.8576 2.00000
19 -20.8457 2.00000
20 -20.8380 2.00000
21 -20.8251 2.00000
22 -20.8192 2.00000
23 -20.7286 2.00000
24 -20.6513 2.00000
25 -20.5008 2.00000
26 -20.4538 2.00000
27 -20.3947 2.00000
28 -20.3803 2.00000
29 -20.3731 2.00000
30 -20.3503 2.00000
31 -20.3363 2.00000
32 -20.2860 2.00000
33 -20.2003 2.00000
34 -20.1810 2.00000
35 -20.1624 2.00000
36 -20.1421 2.00000
37 -20.0566 2.00000
38 -20.0219 2.00000
39 -20.0055 2.00000
40 -19.9505 2.00000
41 -19.9174 2.00000
42 -19.8774 2.00000
43 -19.8526 2.00000
44 -19.8144 2.00000
45 -19.8035 2.00000
46 -19.7789 2.00000
47 -19.7720 2.00000
48 -19.7605 2.00000
49 -19.7569 2.00000
50 -19.7507 2.00000
51 -19.7421 2.00000
52 -19.7329 2.00000
53 -19.7256 2.00000
54 -19.7177 2.00000
55 -19.7071 2.00000
56 -19.6985 2.00000
57 -19.6809 2.00000
58 -19.6726 2.00000
59 -19.6661 2.00000
60 -19.6512 2.00000
61 -19.6462 2.00000
62 -19.6200 2.00000
63 -19.6149 2.00000
64 -19.5920 2.00000
65 -19.5643 2.00000
66 -19.5547 2.00000
67 -19.5120 2.00000
68 -19.3299 2.00000
69 -19.2352 2.00000
70 -18.9966 2.00000
71 -11.5546 2.00000
72 -11.1069 2.00000
73 -10.9159 2.00000
74 -10.8332 2.00000
75 -10.7708 2.00000
76 -10.7540 2.00000
77 -10.7311 2.00000
78 -10.6891 2.00000
79 -10.5981 2.00000
80 -10.5293 2.00000
81 -10.3049 2.00000
82 -10.1198 2.00000
83 -10.0402 2.00000
84 -10.0202 2.00000
85 -9.8291 2.00000
86 -9.7582 2.00000
87 -9.7311 2.00000
88 -9.6822 2.00000
89 -9.6546 2.00000
90 -9.6298 2.00000
91 -9.5147 2.00000
92 -9.3468 2.00000
93 -9.2007 2.00000
94 -8.9729 2.00000
95 -8.8871 2.00000
96 -8.8655 2.00000
97 -8.8021 2.00000
98 -8.7694 2.00000
99 -8.6896 2.00000
100 -8.6094 2.00000
101 -8.5932 2.00000
102 -8.5551 2.00000
103 -8.4702 2.00000
104 -8.2529 2.00000
105 -8.2045 2.00000
106 -8.1846 2.00000
107 -8.1041 2.00000
108 -8.0953 2.00000
109 -8.0559 2.00000
110 -8.0454 2.00000
111 -8.0012 2.00000
112 -7.9619 2.00000
113 -7.9489 2.00000
114 -7.8966 2.00000
115 -7.8806 2.00000
116 -7.8667 2.00000
117 -7.8366 2.00000
118 -7.7845 2.00000
119 -7.7738 2.00000
120 -7.7639 2.00000
121 -7.7225 2.00000
122 -7.6393 2.00000
123 -7.6256 2.00000
124 -7.6027 2.00000
125 -7.5946 2.00000
126 -7.5655 2.00000
127 -7.5461 2.00000
128 -7.5147 2.00000
129 -7.4890 2.00000
130 -7.4332 2.00000
131 -7.4030 2.00000
132 -7.3938 2.00000
133 -7.3846 2.00000
134 -7.3135 2.00000
135 -7.2625 2.00000
136 -7.1815 2.00000
137 -7.0898 2.00000
138 -6.8803 2.00000
139 -6.7868 2.00000
140 -6.7446 2.00000
141 -6.6174 2.00000
142 -6.2899 2.00000
143 -6.1213 2.00000
144 -5.9140 2.00000
145 -5.8084 2.00000
146 -5.7295 2.00000
147 -5.6729 2.00000
148 -5.5675 2.00000
149 -5.4887 2.00000
150 -5.4628 2.00000
151 -5.4409 2.00000
152 -5.4012 2.00000
153 -5.3923 2.00000
154 -5.3698 2.00000
155 -5.3405 2.00000
156 -5.3100 2.00000
157 -5.3045 2.00000
158 -5.2740 2.00000
159 -5.2365 2.00000
160 -5.2003 2.00000
161 -5.1930 2.00000
162 -5.1844 2.00000
163 -5.1507 2.00000
164 -5.1179 2.00000
165 -5.0834 2.00000
166 -5.0644 2.00000
167 -5.0480 2.00000
168 -4.9909 2.00000
169 -4.9661 2.00000
170 -4.9546 2.00000
171 -4.9297 2.00000
172 -4.8772 2.00000
173 -4.8690 2.00000
174 -4.8398 2.00000
175 -4.7985 2.00000
176 -4.7782 2.00000
177 -4.7689 2.00000
178 -4.7444 2.00000
179 -4.7191 2.00000
180 -4.7039 2.00000
181 -4.6641 2.00000
182 -4.6531 2.00000
183 -4.6173 2.00000
184 -4.6032 2.00000
185 -4.5993 2.00000
186 -4.5842 2.00000
187 -4.5681 2.00000
188 -4.5496 2.00000
189 -4.5335 2.00000
190 -4.5008 2.00000
191 -4.4825 2.00000
192 -4.4731 2.00000
193 -4.4272 2.00000
194 -4.4172 2.00000
195 -4.3940 2.00000
196 -4.3492 2.00000
197 -4.3428 2.00000
198 -4.3261 2.00000
199 -4.2918 2.00000
200 -4.2486 2.00000
201 -4.2230 2.00000
202 -4.1872 2.00000
203 -4.1784 2.00000
204 -4.1702 2.00000
205 -4.1445 2.00000
206 -4.1355 2.00000
207 -4.1067 2.00000
208 -4.0868 2.00000
209 -4.0777 2.00000
210 -4.0277 2.00000
211 -4.0110 2.00000
212 -3.9924 2.00000
213 -3.9505 2.00000
214 -3.9088 2.00000
215 -3.8948 2.00000
216 -3.8794 2.00000
217 -3.8644 2.00000
218 -3.8425 2.00000
219 -3.7936 2.00000
220 -3.7702 2.00000
221 -3.7410 2.00000
222 -3.7251 2.00000
223 -3.7099 2.00000
224 -3.6794 2.00000
225 -3.6412 2.00000
226 -3.6359 2.00000
227 -3.6278 2.00000
228 -3.6211 2.00000
229 -3.5932 2.00000
230 -3.5786 2.00000
231 -3.5263 2.00000
232 -3.4840 2.00000
233 -3.4777 2.00000
234 -3.4604 2.00000
235 -3.4570 2.00000
236 -3.4439 2.00000
237 -3.4207 2.00000
238 -3.4137 2.00000
239 -3.4014 2.00000
240 -3.3581 2.00000
241 -3.3428 2.00000
242 -3.3377 2.00000
243 -3.3003 2.00000
244 -3.2407 2.00000
245 -3.2238 2.00000
246 -3.2204 2.00000
247 -3.1931 2.00000
248 -3.1694 2.00000
249 -3.1509 2.00000
250 -3.1314 2.00000
251 -3.0912 2.00000
252 -3.0771 2.00000
253 -3.0500 2.00000
254 -3.0408 2.00000
255 -3.0313 2.00000
256 -3.0134 2.00000
257 -2.9926 2.00000
258 -2.9728 2.00000
259 -2.9411 2.00000
260 -2.9369 2.00000
261 -2.9228 2.00000
262 -2.9027 2.00000
263 -2.8643 2.00000
264 -2.8398 2.00000
265 -2.8067 2.00000
266 -2.7559 2.00000
267 -2.7343 2.00000
268 -2.7220 2.00001
269 -2.6544 2.00006
270 -2.6520 2.00006
271 -2.6298 2.00012
272 -2.6008 2.00027
273 -2.5594 2.00079
274 -2.5426 2.00119
275 -2.5144 2.00230
276 -2.4638 2.00660
277 -2.3570 2.03580
278 -2.2257 2.06035
279 -2.1961 2.02634
280 -2.1253 1.79901
281 2.7403 -0.00000
282 3.0662 -0.00000
283 3.5957 0.00000
284 3.9792 0.00000
285 4.3234 0.00000
286 4.3462 0.00000
287 4.5219 0.00000
288 4.6647 0.00000
289 4.7480 0.00000
290 4.8930 0.00000
291 5.0276 0.00000
292 5.0477 0.00000
293 5.1013 0.00000
294 5.2484 0.00000
295 5.2657 0.00000
296 5.3499 0.00000
297 5.3953 0.00000
298 5.4221 0.00000
299 5.5071 0.00000
300 5.6221 0.00000
301 5.6497 0.00000
302 5.7126 0.00000
303 5.7932 0.00000
304 5.9003 0.00000
305 5.9161 0.00000
306 5.9504 0.00000
307 6.0101 0.00000
308 6.0665 0.00000
309 6.1326 0.00000
310 6.1973 0.00000
311 6.2058 0.00000
312 6.2266 0.00000
313 6.3399 0.00000
314 6.3724 0.00000
315 6.4065 0.00000
316 6.4497 0.00000
317 6.4650 0.00000
318 6.5262 0.00000
319 6.5351 0.00000
320 6.5761 0.00000
321 6.6147 0.00000
322 6.6196 0.00000
323 6.6242 0.00000
324 6.6878 0.00000
325 6.7012 0.00000
326 6.7182 0.00000
327 6.7696 0.00000
328 6.8069 0.00000
329 6.8346 0.00000
330 6.8610 0.00000
331 6.9077 0.00000
332 6.9296 0.00000
333 6.9426 0.00000
334 6.9751 0.00000
335 7.0234 0.00000
336 7.0517 0.00000
337 7.0875 0.00000
338 7.0939 0.00000
339 7.1120 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2489 2.00000
2 -22.1046 2.00000
3 -21.6480 2.00000
4 -21.6049 2.00000
5 -21.5536 2.00000
6 -21.4974 2.00000
7 -21.4035 2.00000
8 -21.3293 2.00000
9 -21.3239 2.00000
10 -21.2963 2.00000
11 -21.2634 2.00000
12 -21.2439 2.00000
13 -21.2272 2.00000
14 -21.1732 2.00000
15 -21.1466 2.00000
16 -21.1126 2.00000
17 -20.9632 2.00000
18 -20.8638 2.00000
19 -20.8483 2.00000
20 -20.8101 2.00000
21 -20.7880 2.00000
22 -20.6917 2.00000
23 -20.6052 2.00000
24 -20.5628 2.00000
25 -20.5428 2.00000
26 -20.4664 2.00000
27 -20.4430 2.00000
28 -20.4265 2.00000
29 -20.3662 2.00000
30 -20.2891 2.00000
31 -20.2608 2.00000
32 -20.2457 2.00000
33 -20.2257 2.00000
34 -20.2128 2.00000
35 -20.1461 2.00000
36 -20.1022 2.00000
37 -20.0440 2.00000
38 -20.0129 2.00000
39 -19.9740 2.00000
40 -19.9335 2.00000
41 -19.9085 2.00000
42 -19.8927 2.00000
43 -19.8690 2.00000
44 -19.8328 2.00000
45 -19.8069 2.00000
46 -19.7897 2.00000
47 -19.7825 2.00000
48 -19.7705 2.00000
49 -19.7680 2.00000
50 -19.7514 2.00000
51 -19.7462 2.00000
52 -19.7383 2.00000
53 -19.7256 2.00000
54 -19.7173 2.00000
55 -19.7136 2.00000
56 -19.7073 2.00000
57 -19.6993 2.00000
58 -19.6959 2.00000
59 -19.6796 2.00000
60 -19.6652 2.00000
61 -19.6393 2.00000
62 -19.6334 2.00000
63 -19.6164 2.00000
64 -19.6133 2.00000
65 -19.5650 2.00000
66 -19.5277 2.00000
67 -19.5114 2.00000
68 -19.3299 2.00000
69 -19.2372 2.00000
70 -19.0044 2.00000
71 -11.3294 2.00000
72 -11.2183 2.00000
73 -10.9855 2.00000
74 -10.8685 2.00000
75 -10.8097 2.00000
76 -10.7008 2.00000
77 -10.5914 2.00000
78 -10.5654 2.00000
79 -10.5113 2.00000
80 -10.4527 2.00000
81 -10.4114 2.00000
82 -10.3681 2.00000
83 -10.3084 2.00000
84 -10.1414 2.00000
85 -10.0623 2.00000
86 -9.8246 2.00000
87 -9.8015 2.00000
88 -9.5942 2.00000
89 -9.4075 2.00000
90 -9.2578 2.00000
91 -9.2264 2.00000
92 -9.2041 2.00000
93 -9.0469 2.00000
94 -9.0148 2.00000
95 -9.0011 2.00000
96 -8.9687 2.00000
97 -8.9003 2.00000
98 -8.8836 2.00000
99 -8.8006 2.00000
100 -8.7701 2.00000
101 -8.6708 2.00000
102 -8.5137 2.00000
103 -8.3627 2.00000
104 -8.2965 2.00000
105 -8.2635 2.00000
106 -8.1844 2.00000
107 -8.1236 2.00000
108 -8.0963 2.00000
109 -8.0710 2.00000
110 -8.0641 2.00000
111 -7.9775 2.00000
112 -7.9459 2.00000
113 -7.9277 2.00000
114 -7.9073 2.00000
115 -7.8908 2.00000
116 -7.8176 2.00000
117 -7.7966 2.00000
118 -7.7752 2.00000
119 -7.7433 2.00000
120 -7.6972 2.00000
121 -7.6741 2.00000
122 -7.6388 2.00000
123 -7.6223 2.00000
124 -7.6172 2.00000
125 -7.5836 2.00000
126 -7.5395 2.00000
127 -7.5247 2.00000
128 -7.5175 2.00000
129 -7.4662 2.00000
130 -7.4595 2.00000
131 -7.4326 2.00000
132 -7.3999 2.00000
133 -7.3903 2.00000
134 -7.3444 2.00000
135 -7.3155 2.00000
136 -7.2263 2.00000
137 -7.1593 2.00000
138 -6.8677 2.00000
139 -6.7677 2.00000
140 -6.7322 2.00000
141 -6.5902 2.00000
142 -6.3315 2.00000
143 -6.1226 2.00000
144 -5.8310 2.00000
145 -5.7862 2.00000
146 -5.7568 2.00000
147 -5.6909 2.00000
148 -5.5506 2.00000
149 -5.5341 2.00000
150 -5.4724 2.00000
151 -5.4334 2.00000
152 -5.4139 2.00000
153 -5.3849 2.00000
154 -5.3621 2.00000
155 -5.3137 2.00000
156 -5.2922 2.00000
157 -5.2757 2.00000
158 -5.2432 2.00000
159 -5.2140 2.00000
160 -5.2046 2.00000
161 -5.1686 2.00000
162 -5.1563 2.00000
163 -5.1291 2.00000
164 -5.0879 2.00000
165 -5.0738 2.00000
166 -5.0614 2.00000
167 -5.0298 2.00000
168 -4.9984 2.00000
169 -4.9829 2.00000
170 -4.9789 2.00000
171 -4.9588 2.00000
172 -4.9448 2.00000
173 -4.9140 2.00000
174 -4.8863 2.00000
175 -4.8379 2.00000
176 -4.8030 2.00000
177 -4.7997 2.00000
178 -4.7230 2.00000
179 -4.6995 2.00000
180 -4.6944 2.00000
181 -4.6732 2.00000
182 -4.6546 2.00000
183 -4.6388 2.00000
184 -4.6246 2.00000
185 -4.6027 2.00000
186 -4.5896 2.00000
187 -4.5603 2.00000
188 -4.5550 2.00000
189 -4.5303 2.00000
190 -4.5050 2.00000
191 -4.4776 2.00000
192 -4.4627 2.00000
193 -4.4456 2.00000
194 -4.3850 2.00000
195 -4.3701 2.00000
196 -4.3381 2.00000
197 -4.3110 2.00000
198 -4.2805 2.00000
199 -4.2605 2.00000
200 -4.2216 2.00000
201 -4.1998 2.00000
202 -4.1679 2.00000
203 -4.1596 2.00000
204 -4.1379 2.00000
205 -4.1196 2.00000
206 -4.0746 2.00000
207 -4.0616 2.00000
208 -4.0571 2.00000
209 -4.0379 2.00000
210 -4.0048 2.00000
211 -3.9990 2.00000
212 -3.9869 2.00000
213 -3.9493 2.00000
214 -3.9244 2.00000
215 -3.9118 2.00000
216 -3.9052 2.00000
217 -3.8674 2.00000
218 -3.8466 2.00000
219 -3.8455 2.00000
220 -3.8167 2.00000
221 -3.7932 2.00000
222 -3.7747 2.00000
223 -3.7389 2.00000
224 -3.7198 2.00000
225 -3.7015 2.00000
226 -3.6614 2.00000
227 -3.6527 2.00000
228 -3.6373 2.00000
229 -3.6025 2.00000
230 -3.5716 2.00000
231 -3.5441 2.00000
232 -3.5345 2.00000
233 -3.5225 2.00000
234 -3.4905 2.00000
235 -3.4801 2.00000
236 -3.4658 2.00000
237 -3.4256 2.00000
238 -3.4052 2.00000
239 -3.3793 2.00000
240 -3.3463 2.00000
241 -3.3198 2.00000
242 -3.3041 2.00000
243 -3.2476 2.00000
244 -3.2274 2.00000
245 -3.2127 2.00000
246 -3.1928 2.00000
247 -3.1773 2.00000
248 -3.1419 2.00000
249 -3.1229 2.00000
250 -3.1175 2.00000
251 -3.0880 2.00000
252 -3.0679 2.00000
253 -3.0582 2.00000
254 -3.0439 2.00000
255 -3.0250 2.00000
256 -3.0075 2.00000
257 -2.9845 2.00000
258 -2.9801 2.00000
259 -2.9496 2.00000
260 -2.9307 2.00000
261 -2.8927 2.00000
262 -2.8812 2.00000
263 -2.8610 2.00000
264 -2.8305 2.00000
265 -2.7812 2.00000
266 -2.7736 2.00000
267 -2.7202 2.00001
268 -2.7087 2.00001
269 -2.6805 2.00003
270 -2.6610 2.00005
271 -2.6396 2.00009
272 -2.6123 2.00020
273 -2.5922 2.00034
274 -2.5737 2.00055
275 -2.5176 2.00214
276 -2.5029 2.00296
277 -2.3341 2.04610
278 -2.2519 2.07051
279 -2.2028 2.03656
280 -2.1238 1.79173
281 3.0313 -0.00000
282 3.4678 0.00000
283 3.5638 0.00000
284 3.6821 0.00000
285 4.0732 0.00000
286 4.2110 0.00000
287 4.5151 0.00000
288 4.6113 0.00000
289 4.6704 0.00000
290 4.7700 0.00000
291 4.8690 0.00000
292 4.9191 0.00000
293 5.0913 0.00000
294 5.1382 0.00000
295 5.2210 0.00000
296 5.3884 0.00000
297 5.4825 0.00000
298 5.5514 0.00000
299 5.5939 0.00000
300 5.6950 0.00000
301 5.7631 0.00000
302 5.7807 0.00000
303 5.8467 0.00000
304 5.8640 0.00000
305 5.9594 0.00000
306 6.0024 0.00000
307 6.0924 0.00000
308 6.1032 0.00000
309 6.1315 0.00000
310 6.1483 0.00000
311 6.1976 0.00000
312 6.2463 0.00000
313 6.2804 0.00000
314 6.3223 0.00000
315 6.4016 0.00000
316 6.4694 0.00000
317 6.4990 0.00000
318 6.5507 0.00000
319 6.5703 0.00000
320 6.5865 0.00000
321 6.6246 0.00000
322 6.6472 0.00000
323 6.6856 0.00000
324 6.7119 0.00000
325 6.7628 0.00000
326 6.8042 0.00000
327 6.8217 0.00000
328 6.8408 0.00000
329 6.8638 0.00000
330 6.8869 0.00000
331 6.9068 0.00000
332 6.9227 0.00000
333 6.9383 0.00000
334 6.9670 0.00000
335 6.9870 0.00000
336 7.0082 0.00000
337 7.0411 0.00000
338 7.0768 0.00000
339 7.0954 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.2493 2.00000
2 -22.1092 2.00000
3 -21.6407 2.00000
4 -21.6040 2.00000
5 -21.5305 2.00000
6 -21.4683 2.00000
7 -21.4362 2.00000
8 -21.3197 2.00000
9 -21.2971 2.00000
10 -21.2849 2.00000
11 -21.2682 2.00000
12 -21.2365 2.00000
13 -21.2223 2.00000
14 -21.2134 2.00000
15 -21.1923 2.00000
16 -21.1324 2.00000
17 -20.9753 2.00000
18 -20.9611 2.00000
19 -20.8511 2.00000
20 -20.8195 2.00000
21 -20.6935 2.00000
22 -20.5987 2.00000
23 -20.5524 2.00000
24 -20.5280 2.00000
25 -20.5078 2.00000
26 -20.4922 2.00000
27 -20.4721 2.00000
28 -20.4598 2.00000
29 -20.3846 2.00000
30 -20.3197 2.00000
31 -20.2759 2.00000
32 -20.2692 2.00000
33 -20.2552 2.00000
34 -20.2321 2.00000
35 -20.1532 2.00000
36 -20.0825 2.00000
37 -20.0321 2.00000
38 -20.0046 2.00000
39 -19.9722 2.00000
40 -19.9527 2.00000
41 -19.8932 2.00000
42 -19.8883 2.00000
43 -19.8485 2.00000
44 -19.8392 2.00000
45 -19.8025 2.00000
46 -19.7995 2.00000
47 -19.7804 2.00000
48 -19.7604 2.00000
49 -19.7556 2.00000
50 -19.7458 2.00000
51 -19.7363 2.00000
52 -19.7312 2.00000
53 -19.7201 2.00000
54 -19.7122 2.00000
55 -19.7031 2.00000
56 -19.6911 2.00000
57 -19.6881 2.00000
58 -19.6821 2.00000
59 -19.6709 2.00000
60 -19.6669 2.00000
61 -19.6596 2.00000
62 -19.6536 2.00000
63 -19.6197 2.00000
64 -19.5942 2.00000
65 -19.5793 2.00000
66 -19.5490 2.00000
67 -19.5034 2.00000
68 -19.4003 2.00000
69 -19.2191 2.00000
70 -18.9967 2.00000
71 -11.3466 2.00000
72 -11.2815 2.00000
73 -11.0406 2.00000
74 -10.9275 2.00000
75 -10.7412 2.00000
76 -10.6003 2.00000
77 -10.5372 2.00000
78 -10.4714 2.00000
79 -10.4603 2.00000
80 -10.4205 2.00000
81 -10.4058 2.00000
82 -10.3474 2.00000
83 -10.2965 2.00000
84 -10.2529 2.00000
85 -9.9869 2.00000
86 -9.9630 2.00000
87 -9.9362 2.00000
88 -9.5493 2.00000
89 -9.5343 2.00000
90 -9.1606 2.00000
91 -9.1354 2.00000
92 -9.0988 2.00000
93 -9.0957 2.00000
94 -9.0533 2.00000
95 -9.0333 2.00000
96 -8.9848 2.00000
97 -8.8831 2.00000
98 -8.8407 2.00000
99 -8.7258 2.00000
100 -8.6266 2.00000
101 -8.5207 2.00000
102 -8.5016 2.00000
103 -8.4779 2.00000
104 -8.4380 2.00000
105 -8.3294 2.00000
106 -8.2778 2.00000
107 -8.2250 2.00000
108 -8.1283 2.00000
109 -8.1128 2.00000
110 -8.0331 2.00000
111 -7.9995 2.00000
112 -7.9882 2.00000
113 -7.9114 2.00000
114 -7.8945 2.00000
115 -7.8625 2.00000
116 -7.8471 2.00000
117 -7.8014 2.00000
118 -7.7623 2.00000
119 -7.7475 2.00000
120 -7.7092 2.00000
121 -7.6835 2.00000
122 -7.6640 2.00000
123 -7.6131 2.00000
124 -7.5964 2.00000
125 -7.5573 2.00000
126 -7.5469 2.00000
127 -7.5351 2.00000
128 -7.5133 2.00000
129 -7.4767 2.00000
130 -7.4545 2.00000
131 -7.4511 2.00000
132 -7.4137 2.00000
133 -7.3650 2.00000
134 -7.3379 2.00000
135 -7.2863 2.00000
136 -7.2474 2.00000
137 -7.1027 2.00000
138 -6.8439 2.00000
139 -6.8121 2.00000
140 -6.7316 2.00000
141 -6.6519 2.00000
142 -6.2805 2.00000
143 -6.1164 2.00000
144 -5.8697 2.00000
145 -5.6898 2.00000
146 -5.6255 2.00000
147 -5.5673 2.00000
148 -5.5635 2.00000
149 -5.5089 2.00000
150 -5.4712 2.00000
151 -5.4523 2.00000
152 -5.4138 2.00000
153 -5.3897 2.00000
154 -5.3767 2.00000
155 -5.3594 2.00000
156 -5.3346 2.00000
157 -5.2978 2.00000
158 -5.2775 2.00000
159 -5.2324 2.00000
160 -5.2017 2.00000
161 -5.1377 2.00000
162 -5.1152 2.00000
163 -5.0988 2.00000
164 -5.0912 2.00000
165 -5.0684 2.00000
166 -5.0582 2.00000
167 -5.0183 2.00000
168 -4.9892 2.00000
169 -4.9708 2.00000
170 -4.9561 2.00000
171 -4.9387 2.00000
172 -4.9249 2.00000
173 -4.8890 2.00000
174 -4.8543 2.00000
175 -4.8417 2.00000
176 -4.7991 2.00000
177 -4.7708 2.00000
178 -4.7654 2.00000
179 -4.7529 2.00000
180 -4.7355 2.00000
181 -4.7223 2.00000
182 -4.6815 2.00000
183 -4.6703 2.00000
184 -4.6517 2.00000
185 -4.6269 2.00000
186 -4.6057 2.00000
187 -4.5817 2.00000
188 -4.5629 2.00000
189 -4.5109 2.00000
190 -4.4853 2.00000
191 -4.4741 2.00000
192 -4.4445 2.00000
193 -4.4294 2.00000
194 -4.4141 2.00000
195 -4.3957 2.00000
196 -4.3860 2.00000
197 -4.3370 2.00000
198 -4.3090 2.00000
199 -4.2704 2.00000
200 -4.2313 2.00000
201 -4.2030 2.00000
202 -4.1714 2.00000
203 -4.1616 2.00000
204 -4.1268 2.00000
205 -4.1048 2.00000
206 -4.0962 2.00000
207 -4.0661 2.00000
208 -4.0632 2.00000
209 -4.0204 2.00000
210 -4.0134 2.00000
211 -3.9772 2.00000
212 -3.9645 2.00000
213 -3.9536 2.00000
214 -3.9293 2.00000
215 -3.9146 2.00000
216 -3.8965 2.00000
217 -3.8761 2.00000
218 -3.8347 2.00000
219 -3.8208 2.00000
220 -3.8093 2.00000
221 -3.7975 2.00000
222 -3.7661 2.00000
223 -3.7316 2.00000
224 -3.7248 2.00000
225 -3.6863 2.00000
226 -3.6815 2.00000
227 -3.6234 2.00000
228 -3.6097 2.00000
229 -3.5929 2.00000
230 -3.5674 2.00000
231 -3.5487 2.00000
232 -3.5151 2.00000
233 -3.5000 2.00000
234 -3.4880 2.00000
235 -3.4306 2.00000
236 -3.4175 2.00000
237 -3.3954 2.00000
238 -3.3814 2.00000
239 -3.3587 2.00000
240 -3.3173 2.00000
241 -3.2844 2.00000
242 -3.2762 2.00000
243 -3.2629 2.00000
244 -3.2374 2.00000
245 -3.2159 2.00000
246 -3.2030 2.00000
247 -3.1972 2.00000
248 -3.1884 2.00000
249 -3.1656 2.00000
250 -3.1257 2.00000
251 -3.1098 2.00000
252 -3.1002 2.00000
253 -3.0798 2.00000
254 -3.0547 2.00000
255 -3.0419 2.00000
256 -2.9988 2.00000
257 -2.9908 2.00000
258 -2.9687 2.00000
259 -2.9423 2.00000
260 -2.9331 2.00000
261 -2.9123 2.00000
262 -2.8937 2.00000
263 -2.8540 2.00000
264 -2.8360 2.00000
265 -2.8223 2.00000
266 -2.7995 2.00000
267 -2.7312 2.00000
268 -2.6919 2.00002
269 -2.6805 2.00003
270 -2.6536 2.00006
271 -2.6413 2.00009
272 -2.6103 2.00021
273 -2.5978 2.00029
274 -2.5694 2.00062
275 -2.5030 2.00295
276 -2.4825 2.00455
277 -2.3602 2.03443
278 -2.2330 2.06478
279 -2.1975 2.02866
280 -2.1507 1.90803
281 3.2620 -0.00000
282 3.3380 0.00000
283 3.5422 0.00000
284 3.5603 0.00000
285 4.0230 0.00000
286 4.2172 0.00000
287 4.4698 0.00000
288 4.5978 0.00000
289 4.6286 0.00000
290 4.6612 0.00000
291 4.8707 0.00000
292 5.0219 0.00000
293 5.1351 0.00000
294 5.2062 0.00000
295 5.3509 0.00000
296 5.4330 0.00000
297 5.5167 0.00000
298 5.5637 0.00000
299 5.6189 0.00000
300 5.6398 0.00000
301 5.7619 0.00000
302 5.8057 0.00000
303 5.8113 0.00000
304 5.8343 0.00000
305 5.9018 0.00000
306 5.9198 0.00000
307 6.0033 0.00000
308 6.0753 0.00000
309 6.1267 0.00000
310 6.2003 0.00000
311 6.2325 0.00000
312 6.2710 0.00000
313 6.2939 0.00000
314 6.3984 0.00000
315 6.4049 0.00000
316 6.4404 0.00000
317 6.4722 0.00000
318 6.4836 0.00000
319 6.5250 0.00000
320 6.5731 0.00000
321 6.5774 0.00000
322 6.6241 0.00000
323 6.6555 0.00000
324 6.6844 0.00000
325 6.7339 0.00000
326 6.7766 0.00000
327 6.7898 0.00000
328 6.8325 0.00000
329 6.8613 0.00000
330 6.9065 0.00000
331 6.9274 0.00000
332 6.9645 0.00000
333 6.9850 0.00000
334 6.9932 0.00000
335 7.0274 0.00000
336 7.0748 0.00000
337 7.1028 0.00000
338 7.1257 0.00000
339 7.1419 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.2484 2.00000
2 -22.0953 2.00000
3 -21.5728 2.00000
4 -21.5376 2.00000
5 -21.5057 2.00000
6 -21.4850 2.00000
7 -21.4663 2.00000
8 -21.4208 2.00000
9 -21.4184 2.00000
10 -21.3887 2.00000
11 -21.2932 2.00000
12 -21.2773 2.00000
13 -21.1929 2.00000
14 -21.1836 2.00000
15 -21.1114 2.00000
16 -21.0595 2.00000
17 -20.9696 2.00000
18 -20.9107 2.00000
19 -20.8237 2.00000
20 -20.8008 2.00000
21 -20.7631 2.00000
22 -20.6713 2.00000
23 -20.6531 2.00000
24 -20.5876 2.00000
25 -20.5272 2.00000
26 -20.4804 2.00000
27 -20.4233 2.00000
28 -20.3489 2.00000
29 -20.3166 2.00000
30 -20.3043 2.00000
31 -20.2619 2.00000
32 -20.2208 2.00000
33 -20.1415 2.00000
34 -20.1250 2.00000
35 -20.0987 2.00000
36 -20.0824 2.00000
37 -20.0618 2.00000
38 -20.0510 2.00000
39 -20.0190 2.00000
40 -19.9904 2.00000
41 -19.9597 2.00000
42 -19.8917 2.00000
43 -19.8656 2.00000
44 -19.8224 2.00000
45 -19.8010 2.00000
46 -19.7857 2.00000
47 -19.7751 2.00000
48 -19.7651 2.00000
49 -19.7605 2.00000
50 -19.7596 2.00000
51 -19.7474 2.00000
52 -19.7266 2.00000
53 -19.7236 2.00000
54 -19.7200 2.00000
55 -19.7117 2.00000
56 -19.7084 2.00000
57 -19.6987 2.00000
58 -19.6961 2.00000
59 -19.6813 2.00000
60 -19.6784 2.00000
61 -19.6644 2.00000
62 -19.6493 2.00000
63 -19.6363 2.00000
64 -19.5985 2.00000
65 -19.5590 2.00000
66 -19.5330 2.00000
67 -19.5173 2.00000
68 -19.4020 2.00000
69 -19.2206 2.00000
70 -19.0039 2.00000
71 -11.1501 2.00000
72 -11.0519 2.00000
73 -10.9883 2.00000
74 -10.9437 2.00000
75 -10.9216 2.00000
76 -10.7477 2.00000
77 -10.7233 2.00000
78 -10.6150 2.00000
79 -10.5483 2.00000
80 -10.5324 2.00000
81 -10.4297 2.00000
82 -10.2913 2.00000
83 -10.2086 2.00000
84 -10.1289 2.00000
85 -10.0334 2.00000
86 -9.7999 2.00000
87 -9.6783 2.00000
88 -9.6134 2.00000
89 -9.5598 2.00000
90 -9.3434 2.00000
91 -9.2864 2.00000
92 -9.1995 2.00000
93 -9.0693 2.00000
94 -8.9532 2.00000
95 -8.9390 2.00000
96 -8.9089 2.00000
97 -8.7978 2.00000
98 -8.7405 2.00000
99 -8.6496 2.00000
100 -8.6356 2.00000
101 -8.5651 2.00000
102 -8.5247 2.00000
103 -8.5111 2.00000
104 -8.4894 2.00000
105 -8.3922 2.00000
106 -8.3605 2.00000
107 -8.2735 2.00000
108 -8.2466 2.00000
109 -8.1410 2.00000
110 -8.0097 2.00000
111 -7.9701 2.00000
112 -7.9664 2.00000
113 -7.9316 2.00000
114 -7.8236 2.00000
115 -7.8157 2.00000
116 -7.7687 2.00000
117 -7.7521 2.00000
118 -7.7420 2.00000
119 -7.7024 2.00000
120 -7.6766 2.00000
121 -7.6719 2.00000
122 -7.6667 2.00000
123 -7.6174 2.00000
124 -7.6074 2.00000
125 -7.5896 2.00000
126 -7.5695 2.00000
127 -7.5492 2.00000
128 -7.5210 2.00000
129 -7.5035 2.00000
130 -7.4778 2.00000
131 -7.4362 2.00000
132 -7.4159 2.00000
133 -7.3740 2.00000
134 -7.3697 2.00000
135 -7.3031 2.00000
136 -7.2620 2.00000
137 -7.1745 2.00000
138 -6.8168 2.00000
139 -6.7792 2.00000
140 -6.7365 2.00000
141 -6.6350 2.00000
142 -6.3271 2.00000
143 -6.1212 2.00000
144 -5.7806 2.00000
145 -5.6858 2.00000
146 -5.6249 2.00000
147 -5.6161 2.00000
148 -5.5575 2.00000
149 -5.5107 2.00000
150 -5.4580 2.00000
151 -5.4044 2.00000
152 -5.3926 2.00000
153 -5.3604 2.00000
154 -5.3491 2.00000
155 -5.3411 2.00000
156 -5.3219 2.00000
157 -5.3021 2.00000
158 -5.2632 2.00000
159 -5.2181 2.00000
160 -5.1926 2.00000
161 -5.1645 2.00000
162 -5.1590 2.00000
163 -5.1374 2.00000
164 -5.1050 2.00000
165 -5.0757 2.00000
166 -5.0735 2.00000
167 -5.0280 2.00000
168 -5.0244 2.00000
169 -4.9947 2.00000
170 -4.9706 2.00000
171 -4.9570 2.00000
172 -4.9053 2.00000
173 -4.8842 2.00000
174 -4.8447 2.00000
175 -4.8235 2.00000
176 -4.7947 2.00000
177 -4.7847 2.00000
178 -4.7779 2.00000
179 -4.7506 2.00000
180 -4.7327 2.00000
181 -4.7095 2.00000
182 -4.6970 2.00000
183 -4.6829 2.00000
184 -4.6564 2.00000
185 -4.6425 2.00000
186 -4.6009 2.00000
187 -4.5888 2.00000
188 -4.5601 2.00000
189 -4.5577 2.00000
190 -4.5173 2.00000
191 -4.4675 2.00000
192 -4.4624 2.00000
193 -4.4341 2.00000
194 -4.3993 2.00000
195 -4.3700 2.00000
196 -4.3476 2.00000
197 -4.2663 2.00000
198 -4.2543 2.00000
199 -4.2264 2.00000
200 -4.2118 2.00000
201 -4.1761 2.00000
202 -4.1459 2.00000
203 -4.1341 2.00000
204 -4.1105 2.00000
205 -4.0971 2.00000
206 -4.0811 2.00000
207 -4.0589 2.00000
208 -4.0511 2.00000
209 -4.0090 2.00000
210 -4.0041 2.00000
211 -3.9749 2.00000
212 -3.9625 2.00000
213 -3.9129 2.00000
214 -3.9114 2.00000
215 -3.9008 2.00000
216 -3.8851 2.00000
217 -3.8487 2.00000
218 -3.8368 2.00000
219 -3.8281 2.00000
220 -3.8114 2.00000
221 -3.8027 2.00000
222 -3.7894 2.00000
223 -3.7711 2.00000
224 -3.7545 2.00000
225 -3.7409 2.00000
226 -3.7166 2.00000
227 -3.6872 2.00000
228 -3.6598 2.00000
229 -3.6488 2.00000
230 -3.6155 2.00000
231 -3.5898 2.00000
232 -3.5432 2.00000
233 -3.5342 2.00000
234 -3.5149 2.00000
235 -3.4424 2.00000
236 -3.4204 2.00000
237 -3.3984 2.00000
238 -3.3717 2.00000
239 -3.3405 2.00000
240 -3.3156 2.00000
241 -3.3071 2.00000
242 -3.2668 2.00000
243 -3.2615 2.00000
244 -3.2417 2.00000
245 -3.2185 2.00000
246 -3.2146 2.00000
247 -3.1757 2.00000
248 -3.1609 2.00000
249 -3.1162 2.00000
250 -3.0998 2.00000
251 -3.0725 2.00000
252 -3.0544 2.00000
253 -3.0382 2.00000
254 -3.0353 2.00000
255 -3.0114 2.00000
256 -2.9972 2.00000
257 -2.9848 2.00000
258 -2.9784 2.00000
259 -2.9441 2.00000
260 -2.9247 2.00000
261 -2.9236 2.00000
262 -2.9027 2.00000
263 -2.8423 2.00000
264 -2.8339 2.00000
265 -2.7839 2.00000
266 -2.7754 2.00000
267 -2.7494 2.00000
268 -2.7226 2.00001
269 -2.6661 2.00004
270 -2.6348 2.00010
271 -2.6256 2.00013
272 -2.6197 2.00016
273 -2.6140 2.00019
274 -2.6073 2.00022
275 -2.5710 2.00059
276 -2.5391 2.00130
277 -2.3365 2.04499
278 -2.2453 2.06933
279 -2.2079 2.04337
280 -2.1515 1.91068
281 3.4637 0.00000
282 3.5834 0.00000
283 3.8804 0.00000
284 3.9346 0.00000
285 3.9726 0.00000
286 3.9907 0.00000
287 4.0422 0.00000
288 4.3494 0.00000
289 4.5640 0.00000
290 4.6455 0.00000
291 4.7141 0.00000
292 4.7653 0.00000
293 4.9845 0.00000
294 5.1109 0.00000
295 5.1750 0.00000
296 5.2604 0.00000
297 5.3210 0.00000
298 5.4264 0.00000
299 5.4717 0.00000
300 5.5480 0.00000
301 5.6385 0.00000
302 5.8189 0.00000
303 5.9032 0.00000
304 5.9514 0.00000
305 6.0971 0.00000
306 6.1365 0.00000
307 6.1763 0.00000
308 6.2220 0.00000
309 6.2629 0.00000
310 6.3166 0.00000
311 6.3814 0.00000
312 6.4075 0.00000
313 6.4230 0.00000
314 6.4893 0.00000
315 6.4989 0.00000
316 6.5300 0.00000
317 6.5559 0.00000
318 6.6000 0.00000
319 6.6131 0.00000
320 6.6292 0.00000
321 6.6847 0.00000
322 6.7134 0.00000
323 6.7239 0.00000
324 6.7628 0.00000
325 6.7779 0.00000
326 6.8177 0.00000
327 6.8482 0.00000
328 6.8665 0.00000
329 6.8884 0.00000
330 6.9330 0.00000
331 6.9574 0.00000
332 6.9749 0.00000
333 6.9876 0.00000
334 7.0039 0.00000
335 7.0290 0.00000
336 7.0451 0.00000
337 7.0958 0.00000
338 7.1137 0.00000
339 7.1673 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.189 26.778 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.778 37.371 -0.003 -0.002 -0.002 -0.006 -0.003 -0.003
-0.002 -0.003 4.280 -0.000 0.000 7.982 -0.000 0.000
-0.001 -0.002 -0.000 4.280 -0.000 -0.000 7.982 -0.000
-0.001 -0.002 0.000 -0.000 4.280 0.000 -0.000 7.982
-0.004 -0.006 7.982 -0.000 0.000 14.896 -0.001 0.000
-0.002 -0.003 -0.000 7.982 -0.000 -0.001 14.896 -0.001
-0.002 -0.003 0.000 -0.000 7.982 0.000 -0.001 14.896
total augmentation occupancy for first ion, spin component: 1
13.354 -7.076 0.195 0.004 0.075 -0.080 -0.004 -0.033
-7.076 3.880 -0.114 -0.000 -0.042 0.046 0.002 0.019
0.195 -0.114 5.978 0.059 -0.119 -1.967 -0.015 0.046
0.004 -0.000 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.075 -0.042 -0.119 0.021 5.976 0.046 -0.009 -1.965
-0.080 0.046 -1.967 -0.015 0.046 0.667 0.005 -0.018
-0.004 0.002 -0.015 -2.147 -0.009 0.005 0.736 0.003
-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 57646.38687 57458.47887-68969.53498 -18.26043 352.32368 -113.83745
Hartree 67705.30692 67248.64866-56807.06680 30.07392 375.77810 -49.87248
E(xc) -2610.96132 -2609.39210 -2610.75089 0.75820 -0.19203 -0.42369
Local ************************117872.31931 9.13011 -742.31719 129.60920
n-local -802.81528 -796.71590 -782.36561 -10.41647 -3.20556 0.35037
augment 336.22465 331.25165 329.93731 -0.09591 1.27065 2.05414
Kinetic 10545.54595 10465.06614 10442.25110 -2.80490 19.02814 32.05961
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.5511200 -25.7439134 -41.6133761 8.3845229 2.6857910 -0.0603105
in kB -11.9208058 -18.5418383 -29.9716861 6.0388825 1.9344185 -0.0434381
external PRESSURE = -20.1447767 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
-----------------------------------------------------------------------------------------------
0.490E+01 0.113E+02 0.737E+02 -.444E+01 -.103E+02 -.734E+02 -.454E+00 -.788E+00 -.119E+00 0.389E-02 0.238E-02 0.587E-01
0.234E+01 0.783E+01 0.232E+03 -.250E+01 -.762E+01 -.231E+03 0.853E-01 -.265E+00 -.399E+00 0.376E-02 0.184E-02 0.512E-01
0.436E+02 0.575E+02 -.455E+03 -.433E+02 -.586E+02 0.455E+03 -.206E+00 0.123E+01 -.196E+00 0.843E-03 0.228E-01 -.338E-01
0.230E+01 -.918E+01 0.508E+03 -.264E+01 0.118E+02 -.509E+03 0.316E+00 -.267E+01 0.138E+01 0.104E-01 -.177E-01 0.537E-02
0.188E+02 -.117E+01 -.759E+02 -.158E+02 0.236E+01 0.767E+02 -.311E+01 -.720E+00 -.145E+01 0.211E-01 0.583E-02 0.671E-01
0.819E+01 0.266E+00 0.375E+03 -.800E+01 -.933E-01 -.376E+03 -.197E+00 -.161E+00 0.202E+00 -.226E-02 -.558E-04 0.381E-01
-.521E+01 0.814E+01 -.209E+03 -.953E+00 -.508E+01 0.211E+03 0.597E+01 -.329E+01 -.130E+01 -.252E-01 -.304E-01 0.281E-01
-.106E+00 -.957E-01 0.746E+02 -.460E-01 -.969E-01 -.742E+02 0.301E-01 -.194E-01 -.774E-01 0.993E-03 -.805E-02 0.645E-01
-.278E+00 0.560E+01 0.228E+03 0.156E+00 -.524E+01 -.228E+03 0.919E-01 -.353E+00 -.344E+00 0.198E-02 -.309E-02 0.496E-01
0.317E+02 -.653E+02 -.442E+03 -.323E+02 0.642E+02 0.442E+03 0.463E+00 0.130E+01 -.195E+00 0.692E-02 0.214E-02 0.963E-02
0.308E+01 -.145E+02 0.509E+03 -.333E+01 0.171E+02 -.511E+03 0.240E+00 -.261E+01 0.152E+01 0.431E-02 -.890E-02 -.508E-02
0.107E+02 0.224E+01 -.104E+03 -.101E+02 -.277E+01 0.103E+03 -.179E+00 0.310E+00 0.861E+00 0.344E-02 0.135E-02 0.459E-01
0.666E+01 -.218E+01 0.374E+03 -.659E+01 0.216E+01 -.374E+03 -.750E-01 -.241E-01 0.296E+00 -.240E-02 0.219E-02 0.364E-01
0.641E+01 0.191E+02 -.270E+03 -.545E+01 -.183E+02 0.272E+03 -.973E+00 -.868E+00 -.125E+01 0.259E-02 0.900E-02 0.377E-01
-.409E+01 -.154E+01 0.816E+02 0.416E+01 0.110E+01 -.819E+02 -.361E-01 0.398E+00 0.169E+00 -.563E-02 0.111E-02 0.543E-01
-.650E+01 0.640E+01 0.227E+03 0.652E+01 -.610E+01 -.227E+03 0.670E-01 -.320E+00 0.152E+00 -.250E-02 0.773E-04 0.496E-01
-.439E+02 0.899E+02 -.491E+03 0.411E+02 -.858E+02 0.489E+03 0.265E+01 -.411E+01 0.239E+01 -.363E-02 0.934E-02 -.423E-02
-.585E+01 -.438E+01 0.511E+03 0.545E+01 0.715E+01 -.513E+03 0.434E+00 -.278E+01 0.149E+01 0.770E-02 -.154E-01 0.153E-02
0.867E+00 -.166E+02 -.641E+02 -.145E+01 0.178E+02 0.638E+02 0.310E+00 -.374E+00 0.140E+00 -.877E-02 -.489E-02 0.501E-01
-.128E+01 0.697E+00 0.381E+03 0.132E+01 -.681E+00 -.381E+03 -.160E-01 0.292E-01 -.425E+00 -.552E-02 -.307E-02 0.350E-01
-.102E+02 -.234E+02 -.229E+03 0.130E+02 0.231E+02 0.227E+03 -.279E+01 0.220E+00 0.168E+01 0.417E-02 -.154E-02 0.293E-01
-.298E+01 -.853E+01 0.751E+02 0.279E+01 0.757E+01 -.746E+02 0.125E+00 0.901E+00 -.291E+00 -.376E-02 -.199E-02 0.543E-01
-.207E-01 0.450E+01 0.233E+03 0.425E+00 -.425E+01 -.233E+03 -.320E+00 -.202E+00 0.157E+00 -.145E-02 -.356E-02 0.502E-01
-.395E+02 -.740E+02 -.467E+03 0.347E+02 0.751E+02 0.471E+03 0.474E+01 -.114E+01 -.420E+01 -.180E-01 -.956E-02 -.123E-02
-.658E+01 -.677E+01 0.512E+03 0.605E+01 0.955E+01 -.514E+03 0.573E+00 -.277E+01 0.151E+01 0.774E-02 -.121E-01 -.881E-03
-.399E+01 0.328E+01 -.103E+03 0.288E+01 -.485E+01 0.101E+03 0.141E+01 0.880E+00 0.228E+01 -.488E-02 0.606E-02 0.481E-01
-.267E+01 -.645E+01 0.385E+03 0.247E+01 0.607E+01 -.385E+03 0.212E+00 0.380E+00 -.160E+00 -.314E-02 0.162E-02 0.307E-01
-.276E+02 0.158E+02 -.282E+03 0.246E+02 -.165E+02 0.281E+03 0.293E+01 0.617E+00 0.110E+01 -.105E-02 0.127E-02 0.227E-01
-.255E+02 0.210E+02 -.549E+03 0.290E+02 -.207E+02 0.547E+03 -.350E+01 -.227E+00 0.244E+01 0.820E-03 0.116E-02 -.148E-01
-.117E+02 0.681E+02 -.567E+03 0.884E+01 -.669E+02 0.564E+03 0.293E+01 -.110E+01 0.269E+01 -.884E-02 0.165E-01 -.238E-01
0.198E+02 -.287E+02 -.564E+03 -.132E+02 0.260E+02 0.560E+03 -.647E+01 0.286E+01 0.381E+01 0.152E-01 0.449E-02 -.615E-02
0.764E+02 -.481E+02 0.903E+03 -.962E+02 0.411E+02 -.928E+03 0.198E+02 0.690E+01 0.254E+02 -.102E-01 0.823E-02 -.721E-01
0.521E+02 -.245E+02 -.116E+03 -.625E+02 0.367E+02 0.129E+03 0.102E+02 -.122E+02 -.130E+02 0.769E-02 0.132E-01 0.120E+00
0.108E+03 0.540E+01 0.458E+03 -.132E+03 -.712E+01 -.458E+03 0.240E+02 0.176E+01 -.489E+00 -.160E-03 0.471E-02 0.987E-01
0.862E+02 0.999E+02 -.341E+03 -.947E+02 -.110E+03 0.322E+03 0.850E+01 0.999E+01 0.185E+02 -.149E-02 0.305E-01 0.726E-01
-.380E+02 0.795E+02 0.863E+03 0.314E+02 -.109E+03 -.848E+03 0.656E+01 0.291E+02 -.146E+02 0.136E-01 -.164E-01 -.545E-01
-.615E+02 -.286E+02 0.704E+02 0.799E+02 0.382E+02 -.794E+02 -.184E+02 -.984E+01 0.860E+01 0.107E-01 0.150E-01 0.146E+00
-.857E+02 0.650E+01 0.448E+03 0.107E+03 -.906E+01 -.448E+03 -.211E+02 0.246E+01 -.303E+00 0.308E-02 -.962E-02 0.102E+00
0.341E+02 -.264E+02 -.613E+03 -.266E+02 0.130E+02 0.629E+03 -.752E+01 0.135E+02 -.166E+02 -.171E-01 -.192E-01 -.547E-02
0.168E+02 0.975E+02 0.708E+03 -.204E+02 -.120E+03 -.713E+03 0.372E+01 0.230E+02 0.415E+01 -.908E-02 -.177E-01 0.428E-01
0.618E+02 -.865E+01 -.891E+02 -.753E+02 0.599E+01 0.732E+02 0.132E+02 0.205E+01 0.167E+02 -.299E-01 -.188E-01 0.123E+00
0.167E+02 -.937E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.171E+01 -.212E+02 -.466E+01 0.189E-01 0.184E-02 0.647E-01
0.498E+02 -.873E+02 -.325E+03 -.549E+02 0.104E+03 0.341E+03 0.502E+01 -.171E+02 -.169E+02 0.219E-01 -.318E-01 0.663E-01
-.212E+02 0.978E+02 0.160E+03 0.280E+02 -.119E+03 -.151E+03 -.676E+01 0.217E+02 -.922E+01 0.130E-01 0.341E-02 0.120E+00
0.822E+02 0.908E+02 -.860E+03 -.854E+02 -.743E+02 0.891E+03 0.305E+01 -.165E+02 -.305E+02 0.465E-01 0.179E-01 -.548E-01
-.255E+02 -.453E+02 0.303E+03 0.320E+02 0.585E+02 -.314E+03 -.658E+01 -.132E+02 0.104E+02 -.674E-03 0.254E-02 0.115E+00
-.583E+02 0.113E+03 -.944E+03 0.622E+02 -.120E+03 0.967E+03 -.391E+01 0.739E+01 -.226E+02 -.526E-02 0.200E-01 -.239E-01
0.896E+02 -.470E+02 0.892E+03 -.116E+03 0.425E+02 -.912E+03 0.262E+02 0.447E+01 0.203E+02 -.934E-02 0.141E-01 -.658E-01
0.731E+02 -.459E+02 -.695E+02 -.885E+02 0.550E+02 0.789E+02 0.151E+02 -.894E+01 -.998E+01 0.199E-01 -.104E-01 0.129E+00
0.103E+03 -.307E+00 0.456E+03 -.127E+03 -.117E+01 -.455E+03 0.241E+02 0.155E+01 -.680E+00 -.648E-03 0.602E-02 0.963E-01
-.666E+02 -.122E+02 -.434E+03 0.840E+02 0.889E-01 0.422E+03 -.175E+02 0.121E+02 0.116E+02 -.129E-01 -.488E-02 0.675E-01
-.460E+02 0.852E+02 0.861E+03 0.402E+02 -.114E+03 -.845E+03 0.584E+01 0.288E+02 -.161E+02 0.142E-01 -.596E-02 -.551E-01
-.510E+02 -.410E+02 0.587E+02 0.656E+02 0.516E+02 -.695E+02 -.146E+02 -.104E+02 0.107E+02 0.337E-02 -.157E-01 0.118E+00
-.892E+02 0.391E+01 0.447E+03 0.111E+03 -.564E+01 -.447E+03 -.219E+02 0.166E+01 -.433E+00 0.308E-02 -.258E-03 0.103E+00
-.664E+02 0.769E+02 -.700E+03 0.870E+02 -.851E+02 0.716E+03 -.205E+02 0.807E+01 -.167E+02 -.259E-01 0.314E-01 0.617E-02
0.100E+02 0.949E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.227E+01 0.232E+02 0.224E+01 -.827E-02 -.177E-01 0.433E-01
0.473E+02 0.286E+02 -.142E+03 -.589E+02 -.324E+02 0.125E+03 0.119E+02 0.381E+01 0.169E+02 -.101E-01 0.129E-01 0.111E+00
0.183E+02 -.984E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.159E+01 -.211E+02 -.400E+01 0.884E-02 0.757E-02 0.571E-01
0.599E+02 0.133E+02 -.404E+03 -.715E+02 -.118E+02 0.421E+03 0.115E+02 -.148E+01 -.168E+02 0.230E-01 0.912E-02 0.809E-01
-.353E+02 0.764E+02 0.131E+03 0.447E+02 -.956E+02 -.118E+03 -.930E+01 0.192E+02 -.135E+02 0.349E-02 -.856E-02 0.130E+00
-.411E+02 -.395E+02 0.345E+03 0.520E+02 0.500E+02 -.361E+03 -.109E+02 -.104E+02 0.157E+02 0.335E-02 -.329E-02 0.122E+00
-.107E+03 -.637E+02 -.932E+03 0.117E+03 0.707E+02 0.955E+03 -.995E+01 -.698E+01 -.234E+02 -.289E-01 -.466E-02 -.281E-01
0.687E+02 -.477E+02 0.909E+03 -.901E+02 0.411E+02 -.934E+03 0.214E+02 0.663E+01 0.247E+02 -.427E-02 0.103E-01 -.690E-01
0.526E+02 -.173E+02 -.117E+03 -.658E+02 0.311E+02 0.132E+03 0.132E+02 -.138E+02 -.146E+02 -.920E-02 0.107E-01 0.114E+00
0.599E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.116E-01 -.134E-02 0.878E-01
-.200E+02 0.112E+03 -.348E+03 0.999E+01 -.126E+03 0.329E+03 0.100E+02 0.147E+02 0.189E+02 -.493E-02 0.181E-01 0.480E-01
-.576E+02 0.824E+02 0.856E+03 0.543E+02 -.111E+03 -.839E+03 0.329E+01 0.289E+02 -.168E+02 0.982E-02 -.790E-02 -.544E-01
-.789E+02 -.453E+02 0.117E+03 0.970E+02 0.568E+02 -.131E+03 -.180E+02 -.115E+02 0.134E+02 -.859E-02 -.237E-02 0.119E+00
-.327E+02 0.437E+02 0.344E+03 0.399E+02 -.561E+02 -.329E+03 -.716E+01 0.123E+02 -.158E+02 -.379E-02 -.737E-02 0.116E+00
-.742E+02 -.108E+03 -.494E+03 0.840E+02 0.132E+03 0.488E+03 -.976E+01 -.239E+02 0.603E+01 0.636E-02 -.121E-01 0.266E-01
0.155E-01 0.701E+02 0.696E+03 0.416E+00 -.869E+02 -.700E+03 -.337E+00 0.168E+02 0.345E+01 -.856E-02 -.247E-01 0.475E-01
0.758E+01 0.624E+02 -.127E+03 -.117E+02 -.784E+02 0.113E+03 0.524E+01 0.157E+02 0.122E+02 0.334E-01 0.420E-02 0.991E-01
0.545E+01 -.823E+02 0.643E+03 -.827E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 0.718E-03 -.184E-03 0.546E-01
-.108E+02 -.146E+03 -.320E+03 0.349E+01 0.167E+03 0.334E+03 0.728E+01 -.211E+02 -.138E+02 -.104E-01 -.142E-01 0.787E-01
-.314E+02 0.592E+02 0.147E+03 0.365E+02 -.743E+02 -.135E+03 -.524E+01 0.152E+02 -.120E+02 0.305E-03 0.538E-02 0.119E+00
0.988E+01 0.208E+03 -.910E+03 -.158E+02 -.230E+03 0.926E+03 0.588E+01 0.222E+02 -.163E+02 -.225E-01 0.241E-01 -.240E-01
-.146E+02 -.615E+02 0.290E+03 0.180E+02 0.778E+02 -.299E+03 -.336E+01 -.163E+02 0.883E+01 -.993E-02 0.299E-02 0.118E+00
0.737E+02 0.128E+03 -.997E+03 -.858E+02 -.132E+03 0.103E+04 0.121E+02 0.321E+01 -.297E+02 -.384E-02 0.132E-01 -.901E-01
0.707E+02 -.471E+02 0.905E+03 -.929E+02 0.412E+02 -.929E+03 0.222E+02 0.591E+01 0.238E+02 -.346E-02 0.726E-02 -.638E-01
0.454E+02 -.590E+02 -.110E+03 -.566E+02 0.713E+02 0.125E+03 0.110E+02 -.121E+02 -.156E+02 -.718E-02 -.759E-02 0.109E+00
0.623E+02 0.447E+02 0.564E+03 -.781E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.138E+02 -.118E-01 -.823E-03 0.845E-01
-.237E+02 0.565E+01 -.493E+03 0.260E+02 -.210E+02 0.482E+03 -.226E+01 0.155E+02 0.106E+02 -.135E-01 -.844E-02 0.493E-01
-.551E+02 0.820E+02 0.857E+03 0.507E+02 -.111E+03 -.840E+03 0.437E+01 0.289E+02 -.167E+02 0.842E-02 -.826E-02 -.568E-01
-.607E+02 -.363E+02 0.812E+02 0.758E+02 0.483E+02 -.942E+02 -.151E+02 -.119E+02 0.127E+02 -.689E-02 0.177E-02 0.115E+00
-.509E+02 0.349E+02 0.359E+03 0.615E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.313E-02 -.229E-02 0.107E+00
-.105E+03 0.608E+02 -.651E+03 0.123E+03 -.691E+02 0.659E+03 -.179E+02 0.827E+01 -.806E+01 -.767E-03 0.261E-02 0.131E-01
0.450E+01 0.491E+02 0.702E+03 -.456E+01 -.641E+02 -.706E+03 0.159E+00 0.150E+02 0.366E+01 -.528E-02 -.111E-01 0.367E-01
0.439E+02 0.629E+02 -.182E+03 -.576E+02 -.769E+02 0.166E+03 0.130E+02 0.144E+02 0.172E+02 0.118E-01 -.663E-03 0.833E-01
0.114E+01 -.921E+02 0.655E+03 -.331E+01 0.113E+03 -.651E+03 0.207E+01 -.205E+02 -.412E+01 0.444E-02 0.749E-02 0.532E-01
0.236E+02 0.162E+02 -.389E+03 -.339E+02 -.997E+01 0.401E+03 0.103E+02 -.622E+01 -.124E+02 -.143E-01 0.537E-02 0.694E-01
-.364E+02 0.226E+02 0.127E+03 0.461E+02 -.301E+02 -.113E+03 -.974E+01 0.741E+01 -.146E+02 0.562E-02 -.462E-02 0.119E+00
0.249E+02 -.975E+02 -.631E+03 -.387E+02 0.950E+02 0.611E+03 0.141E+02 0.251E+01 0.197E+02 -.247E-01 0.676E-02 0.339E-01
-.232E+02 -.528E+02 0.302E+03 0.288E+02 0.659E+02 -.313E+03 -.566E+01 -.131E+02 0.112E+02 -.102E-01 0.107E-02 0.112E+00
0.892E+02 -.164E+03 -.804E+03 -.918E+02 0.174E+03 0.817E+03 0.310E+01 -.991E+01 -.129E+02 0.898E-02 -.147E-02 -.336E-01
0.164E+02 0.112E+03 -.930E+03 -.173E+02 -.116E+03 0.946E+03 0.918E+00 0.428E+01 -.160E+02 0.182E-01 0.381E-01 -.420E-01
-.257E+01 0.424E+01 -.485E+03 -.184E+02 0.196E+02 0.477E+03 0.211E+02 -.240E+02 0.832E+01 -.341E-01 -.970E-02 0.334E-01
-.890E+02 -.166E+03 -.944E+03 0.117E+03 0.159E+03 0.972E+03 -.277E+02 0.683E+01 -.272E+02 -.333E-01 -.360E-01 -.377E-01
-.893E+02 0.802E+01 -.922E+03 0.111E+03 0.232E+02 0.933E+03 -.217E+02 -.312E+02 -.105E+02 0.834E-02 0.588E-02 -.448E-01
0.990E+02 -.158E+03 -.719E+03 -.107E+03 0.184E+03 0.696E+03 0.826E+01 -.257E+02 0.230E+02 0.422E-01 -.226E-01 -.296E-02
-.986E+02 0.335E+02 -.922E+03 0.775E+02 -.446E+02 0.950E+03 0.211E+02 0.114E+02 -.284E+02 -.212E-01 0.291E-01 -.753E-01
0.160E+03 -.486E+02 -.875E+03 -.176E+03 0.126E+02 0.877E+03 0.158E+02 0.364E+02 -.214E+01 0.243E-01 0.193E-01 -.788E-01
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.171E-02 0.660E-02 -.751E-02
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.184E-02 -.219E-02 -.115E-01
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.705E-02 0.156E-01 -.787E-02
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.179E-03 -.139E-02 -.923E-02
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.365E-02 0.113E-01 -.708E-02
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.640E-03 -.199E-02 -.976E-02
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.468E-02 0.126E-01 -.688E-02
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.546E-03 -.137E-02 -.995E-02
-.323E+02 0.418E+02 -.292E+02 0.379E+02 -.451E+02 0.249E+02 -.559E+01 0.331E+01 0.429E+01 -.803E-02 0.310E-02 0.783E-02
0.464E+02 0.550E+02 -.951E+02 -.523E+02 -.597E+02 0.917E+02 0.583E+01 0.467E+01 0.338E+01 0.962E-02 0.594E-02 -.715E-03
0.479E+02 -.761E+02 -.144E+03 -.529E+02 0.826E+02 0.143E+03 0.504E+01 -.649E+01 0.690E+00 -.306E-02 -.421E-02 -.481E-02
-.241E+02 0.754E+02 -.161E+03 0.266E+02 -.832E+02 0.161E+03 -.243E+01 0.778E+01 -.371E+00 0.166E-02 0.223E-02 -.776E-02
0.369E+02 -.175E+01 -.194E+03 -.416E+02 -.112E+01 0.200E+03 0.489E+01 0.279E+01 -.608E+01 0.393E-02 -.217E-02 -.246E-02
-.928E+02 -.167E+02 -.144E+03 0.101E+03 0.184E+02 0.143E+03 -.809E+01 -.185E+01 0.708E+00 -.286E-01 -.494E-02 -.705E-02
-.261E+02 -.590E+02 -.180E+03 0.307E+02 0.628E+02 0.186E+03 -.435E+01 -.390E+01 -.612E+01 0.143E-02 -.391E-02 -.164E-01
0.489E+02 -.832E+02 -.112E+03 -.520E+02 0.873E+02 0.107E+03 0.255E+01 -.438E+01 0.505E+01 0.496E-02 -.588E-02 -.716E-02
-----------------------------------------------------------------------------------------------
-.110E+03 -.885E+02 0.854E+02 0.874E-12 0.782E-12 0.294E-11 0.110E+03 0.886E+02 -.892E+02 -.590E-01 0.418E-01 0.387E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.011014 0.127498 0.204695
3.61639 1.20186 7.19583 -0.069501 -0.050958 0.057313
2.94478 0.85543 14.26540 0.064109 0.136700 -0.175773
0.95336 3.86737 3.50655 -0.012898 -0.030450 0.093530
0.88511 3.71588 10.83686 -0.092815 0.470718 -0.510804
3.39957 3.60760 5.35624 -0.007797 0.011026 0.045096
3.34560 3.37898 12.55661 -0.219167 -0.253100 0.289456
1.23036 6.14443 8.94875 -0.121047 -0.220570 0.366140
3.67381 6.07690 7.18436 -0.028579 0.001219 0.177720
3.23947 5.74881 14.46110 -0.134609 0.179806 0.067731
1.08088 8.72505 3.43409 -0.005536 -0.001508 0.081891
0.83505 8.52989 10.86021 0.435088 -0.221927 0.093945
3.47900 8.48857 5.35309 -0.011448 -0.037614 0.054103
3.35417 8.17335 12.63341 -0.014096 -0.081763 0.143216
6.06295 1.68164 9.06016 0.026422 -0.035311 -0.090476
8.44711 0.95776 7.22042 0.087118 -0.012991 0.020046
7.91129 1.20512 14.46084 -0.159628 0.005774 0.105600
5.78885 3.58967 3.47989 0.043316 -0.032265 0.104141
5.82152 4.13223 10.79981 -0.278351 0.832992 -0.134115
8.22723 3.38064 5.37634 0.026082 0.041758 0.044272
8.14615 3.44649 12.55633 -0.008686 -0.032396 0.057736
6.13485 6.60862 9.02305 -0.064545 -0.062147 0.230714
8.50944 5.88563 7.14719 0.082488 0.040109 0.152924
7.94407 6.40506 15.27249 -0.153362 -0.089802 0.128412
5.86005 8.46696 3.45793 0.045149 0.002314 0.126140
5.72428 9.00627 10.85230 0.289130 -0.676541 0.642029
8.32562 8.27961 5.30484 0.005748 0.000436 0.021914
8.17293 8.34676 12.76465 -0.001812 -0.094619 0.216700
9.39796 3.77340 15.24411 -0.005717 0.117780 0.118020
5.25064 2.16367 15.23042 0.063252 0.125597 0.088136
5.51746 5.02054 16.55638 0.053379 0.131122 -0.065942
0.67119 0.16173 2.42132 -0.005518 -0.008664 -0.019619
0.76780 0.29346 10.27278 -0.110237 0.002292 -0.078693
2.91128 2.35946 6.28834 0.003459 0.038270 -0.030965
2.93786 1.81496 12.93630 0.007908 0.048684 -0.099763
1.47831 2.63152 2.52086 0.010913 0.027670 -0.028146
1.49556 2.70844 9.72226 -0.029685 -0.227182 -0.176030
4.04844 4.78404 6.27610 0.020274 -0.106352 -0.075239
3.47477 4.24469 13.92787 -0.023055 0.101334 0.063774
4.50654 3.02370 4.31286 0.056955 -0.016936 -0.051543
4.34341 3.66693 11.26079 -0.296852 -0.628542 0.939459
2.14386 4.25717 4.55451 -0.071084 0.023856 -0.046738
1.90916 3.96363 12.03111 -0.017331 -0.003095 -0.060821
2.57870 0.69806 8.34730 0.054498 -0.006783 -0.083480
1.46640 0.69905 14.92493 -0.121808 -0.008268 0.095737
0.11021 1.42344 7.87481 -0.072077 0.012546 -0.091930
8.73135 2.25356 15.43061 0.063618 0.043804 0.012748
0.46855 5.08377 2.57039 0.003721 0.003954 -0.010805
0.66453 5.14960 10.10374 -0.275055 0.202540 -0.525949
2.97805 7.24526 6.28421 -0.015050 0.082137 -0.075836
3.72282 6.71301 13.22236 -0.014602 -0.045401 -0.103095
1.58928 7.44464 2.49881 0.009460 -0.019824 -0.025247
1.37728 7.59736 9.65529 -0.043641 0.104509 -0.050899
4.08337 9.68223 6.28579 0.019248 -0.060540 -0.044744
3.65434 9.20419 13.85564 0.017770 -0.132858 -0.058569
4.61780 7.90053 4.34818 0.043204 0.007170 -0.037481
4.25961 8.49336 11.33067 0.296696 0.077681 -0.273896
2.24916 9.12422 4.50229 -0.051876 0.025578 -0.038362
1.80286 8.40426 12.17172 -0.024255 -0.005996 -0.043857
2.67365 5.63953 8.39714 0.094247 0.025505 -0.138741
0.25361 6.27231 7.66067 -0.048262 0.060806 -0.148822
8.98642 5.24080 15.91907 -0.035251 0.083105 -0.053531
5.41072 9.63904 2.44869 0.007945 -0.007109 -0.029290
5.58200 0.79556 10.34351 0.090455 -0.025306 0.185694
7.93904 1.91280 6.00913 -0.031303 0.054449 -0.025290
7.63464 1.95933 13.03002 0.021416 0.077198 -0.038049
6.31234 2.32119 2.53686 -0.017387 0.010388 -0.024393
6.39338 3.17739 9.61049 0.078595 -0.087319 0.130649
8.53974 4.34863 6.64330 -0.018993 -0.120593 -0.104261
8.97382 4.18047 13.72509 -0.014765 0.019048 -0.051355
9.47558 3.22251 4.35528 0.084443 -0.019605 -0.063233
9.19630 3.19497 11.41241 1.115651 -0.340054 -1.823690
6.95325 3.96298 4.55802 -0.076457 0.017012 -0.050363
6.85742 4.25324 12.05028 -0.006550 0.032738 -0.025057
7.36775 0.96360 8.43014 -0.062667 0.017039 0.015753
6.49188 1.03334 15.28621 -0.062750 0.015590 -0.067729
4.92637 1.82554 7.91693 0.040356 0.008360 0.019988
3.82262 1.44505 15.52029 -0.012034 0.022986 -0.053729
5.37401 4.77851 2.47698 -0.005197 0.016270 -0.049194
5.70209 5.65574 10.26315 -0.192901 0.082859 -0.394308
8.02405 6.79255 5.89061 -0.037374 0.070077 -0.062469
8.13499 7.00131 13.72599 0.022474 0.059700 0.066998
6.35244 7.18407 2.51896 0.008998 0.003098 -0.029174
6.29235 8.10836 9.62738 0.001930 0.091809 -0.119775
8.64195 9.21814 6.59683 0.004678 -0.057537 -0.048939
8.60543 9.54143 13.92672 -0.001979 -0.061624 -0.058136
9.57290 8.14634 4.28435 0.094347 -0.019525 -0.049509
9.10077 8.08767 11.38626 -0.778751 0.405590 1.759793
7.05564 8.87635 4.48975 -0.093140 0.044663 -0.069568
6.73104 8.83763 12.16294 -0.001542 0.023539 -0.020619
7.53745 6.07474 8.42896 0.001179 -0.016062 -0.070825
6.48723 5.68810 15.36166 0.232817 0.023040 0.022922
5.04257 6.65376 7.83014 -0.026512 0.016378 -0.111614
4.10683 5.80480 15.84367 0.465063 -0.114770 -0.191191
5.35422 3.40785 16.25034 0.082385 -0.063079 0.018061
5.26854 2.63753 13.64389 0.021045 -0.118749 0.089034
8.10203 7.61012 16.38945 0.015790 -0.087980 -0.135965
1.17563 3.57093 15.76694 0.054238 0.025165 0.017341
1.73465 6.31648 14.77558 0.051198 0.058325 -0.136934
6.52408 4.95476 17.93635 0.095694 0.278503 -0.418731
4.32983 5.70475 18.04587 -0.517357 0.353982 0.009279
0.97890 1.10553 2.51757 0.000918 -0.020341 -0.002861
1.91994 2.91559 1.70414 0.006305 -0.015798 0.011328
0.90863 5.97807 2.57133 0.003394 -0.003327 0.003303
2.02044 7.69333 1.66475 -0.001917 -0.010771 0.029130
5.74587 0.83143 2.53578 0.003837 -0.015156 -0.017769
6.68857 2.58671 1.68167 0.003965 -0.010454 0.012561
5.74850 5.70069 2.54215 0.012276 0.007295 0.002401
6.74205 7.43679 1.66582 0.010487 -0.017980 0.022936
5.98565 2.20654 13.12563 -0.030959 0.007327 -0.005823
0.78649 0.14370 14.50023 -0.086881 -0.050722 -0.023055
7.49631 8.36335 16.28039 0.065957 0.029606 0.007483
1.44555 2.63035 15.79781 0.025544 -0.023736 -0.016061
1.18051 5.96995 15.49548 0.158756 -0.087428 0.100782
7.46287 5.17148 17.82345 0.163111 -0.071555 -0.202259
4.82699 6.17509 18.73618 0.301716 -0.152004 0.171727
3.99296 6.34868 17.34351 -0.558579 -0.245338 0.500625
-----------------------------------------------------------------------------------
total drift: 0.076404 0.058576 0.013088
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.9031354181 eV
energy without entropy= -845.9556991603 energy(sigma->0) = -845.92065667
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.991 0.508 2.131
4 0.627 0.983 0.503 2.113
5 0.625 0.999 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.607 0.934 0.480 2.021
8 0.620 0.983 0.518 2.121
9 0.619 0.979 0.513 2.111
10 0.624 0.978 0.502 2.104
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.623 0.987 0.517 2.127
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 2.129
20 0.617 0.981 0.520 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.932 0.456 2.006
25 0.629 0.983 0.501 2.112
26 0.616 0.966 0.503 2.085
27 0.617 0.981 0.518 2.116
28 0.599 0.891 0.431 1.922
29 0.624 0.960 0.478 2.062
30 0.624 0.968 0.489 2.081
31 0.590 0.866 0.422 1.877
32 1.238 2.974 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.235 2.975 0.006 4.215
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.240
38 1.233 2.996 0.005 4.234
39 1.236 3.010 0.006 4.252
40 1.235 2.990 0.006 4.231
41 1.233 2.983 0.005 4.222
42 1.234 2.992 0.005 4.231
43 1.237 3.008 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.973 0.010 4.222
46 1.230 3.005 0.005 4.240
47 1.237 2.963 0.006 4.206
48 1.239 2.973 0.009 4.221
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.235 2.989 0.006 4.230
52 1.238 2.971 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.989 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 3.002 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.241 2.947 0.006 4.193
63 1.239 2.972 0.009 4.221
64 1.235 2.992 0.006 4.233
65 1.234 2.998 0.006 4.237
66 1.243 2.990 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.240 2.951 0.006 4.197
77 1.231 3.005 0.005 4.241
78 1.244 2.972 0.008 4.223
79 1.239 2.974 0.009 4.222
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.965 0.004 4.198
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.233 2.947 0.005 4.185
87 1.229 3.009 0.004 4.242
88 1.238 2.958 0.006 4.202
89 1.233 2.995 0.005 4.233
90 1.229 2.981 0.004 4.215
91 1.231 3.008 0.005 4.244
92 1.240 2.971 0.006 4.218
93 1.231 3.007 0.005 4.243
94 1.238 2.967 0.005 4.210
95 1.229 2.994 0.005 4.228
96 1.246 2.978 0.010 4.235
97 1.245 2.948 0.011 4.203
98 1.245 2.958 0.011 4.215
99 1.240 2.966 0.010 4.216
100 1.248 2.935 0.010 4.193
101 1.255 2.951 0.015 4.221
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 0.149 0.006 0.000 0.155
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.155 0.006 0.000 0.161
116 0.154 0.006 0.000 0.160
117 0.138 0.006 0.000 0.144
--------------------------------------------------
tot 108.10 239.21 16.06 363.37
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1078.406
User time (sec): 854.900
System time (sec): 223.506
Elapsed time (sec): 1079.058
Maximum memory used (kb): 951944.
Average memory used (kb): N/A
Minor page faults: 348980
Major page faults: 0
Voluntary context switches: 28004