./iterations/neb0_image05_iter52_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 13:34:28
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.346 0.536- 39 1.63 43 1.64 35 1.66 41 1.67
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.590 0.617- 39 1.61 99 1.63 94 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 0.838 0.539- 51 1.62 57 1.62 55 1.62 59 1.64
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.124 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 1.62 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 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.965 0.388 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 1.63 96 1.65 76 1.68
31 0.566 0.515 0.707- 95 1.65 92 1.67 100 1.72 94 1.77 101 2.01
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.301 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 0.356 0.436 0.594- 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 1.67
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.150 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 0.944 0.591- 14 1.62 3 1.62
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 1.64
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.922 0.538 0.680- 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- 21 1.64 17 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.921 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 0.437 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 0.653- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.392 0.149 0.662- 30 1.63 3 1.65
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.835 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 0.595- 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 0.583 0.656- 24 1.62 31 1.67
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.422 0.597 0.676- 10 1.64 31 1.77
95 0.550 0.349 0.694- 30 1.61 31 1.65
96 0.541 0.270 0.582- 110 0.98 30 1.65
97 0.832 0.781 0.699- 112 0.97 24 1.65
98 0.121 0.367 0.673- 113 0.98 29 1.62
99 0.178 0.649 0.631- 114 0.98 10 1.63
100 0.672 0.509 0.765- 115 0.97 31 1.72
101 0.443 0.584 0.769- 117 0.98 116 0.98 31 2.01
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 0.080 0.015 0.619- 45 0.98
112 0.770 0.858 0.695- 97 0.97
113 0.148 0.270 0.674- 98 0.98
114 0.122 0.612 0.662- 99 0.98
115 0.768 0.531 0.760- 100 0.97
116 0.495 0.634 0.799- 101 0.98
117 0.407 0.652 0.742- 101 0.98
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
0.302093600 0.087940950 0.608742380
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342974860 0.346298110 0.536075980
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.331888390 0.590492880 0.617109240
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.344257580 0.838415580 0.539340240
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.811452610 0.123863410 0.617382100
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.836104080 0.353721570 0.535944910
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.814776500 0.657354390 0.652162770
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838715770 0.856460960 0.544985820
0.964509930 0.387641980 0.650721090
0.538832090 0.222491000 0.650163690
0.565962130 0.515223740 0.706572650
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.301282750 0.186070070 0.551901830
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.356128210 0.436038650 0.594478200
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195840740 0.406671600 0.513530160
0.264636230 0.071637870 0.356300840
0.149850680 0.071762650 0.637252360
0.011309780 0.146078830 0.336132900
0.896287700 0.231291270 0.658728110
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.382089250 0.688572140 0.564256940
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.375282180 0.944137050 0.591329130
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184934050 0.862319220 0.519547760
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922140280 0.538232060 0.679564450
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783389640 0.201446500 0.556158980
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920918640 0.428943070 0.585788880
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703694850 0.436615260 0.514370710
0.756106810 0.098888730 0.359836870
0.665850260 0.106493770 0.652531730
0.505562790 0.187344010 0.337930610
0.392242430 0.148580590 0.662486880
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834918570 0.718709490 0.586068860
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.882733220 0.978937070 0.594515600
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690626330 0.907030770 0.519171930
0.773522520 0.623413830 0.359786520
0.666281440 0.583456680 0.656105670
0.517488120 0.682834440 0.334225970
0.421792510 0.596634160 0.675994410
0.550104640 0.349404020 0.693900170
0.540625080 0.270396630 0.582447460
0.831862980 0.781027040 0.699452120
0.120683680 0.366609120 0.673030160
0.178187390 0.648748310 0.630625940
0.671699540 0.509144050 0.765428770
0.442838950 0.584193400 0.769333920
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
0.614167850 0.226348880 0.560252730
0.080422650 0.014597690 0.618880890
0.769669910 0.858412290 0.694936050
0.148381710 0.270001520 0.674279440
0.122092210 0.612171200 0.661631700
0.768352220 0.530590440 0.760251440
0.495273950 0.633902430 0.798631350
0.406796390 0.651736600 0.742255970
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
0.30209360 0.08794095 0.60874238
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34297486 0.34629811 0.53607598
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33188839 0.59049288 0.61710924
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34425758 0.83841558 0.53934024
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81145261 0.12386341 0.61738210
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83610408 0.35372157 0.53594491
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81477650 0.65735439 0.65216277
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83871577 0.85646096 0.54498582
0.96450993 0.38764198 0.65072109
0.53883209 0.22249100 0.65016369
0.56596213 0.51522374 0.70657265
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30128275 0.18607007 0.55190183
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35612821 0.43603865 0.59447820
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19584074 0.40667160 0.51353016
0.26463623 0.07163787 0.35630084
0.14985068 0.07176265 0.63725236
0.01130978 0.14607883 0.33613290
0.89628770 0.23129127 0.65872811
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38208925 0.68857214 0.56425694
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37528218 0.94413705 0.59132913
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18493405 0.86231922 0.51954776
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92214028 0.53823206 0.67956445
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78338964 0.20144650 0.55615898
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92091864 0.42894307 0.58578888
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70369485 0.43661526 0.51437071
0.75610681 0.09888873 0.35983687
0.66585026 0.10649377 0.65253173
0.50556279 0.18734401 0.33793061
0.39224243 0.14858059 0.66248688
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83491857 0.71870949 0.58606886
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88273322 0.97893707 0.59451560
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69062633 0.90703077 0.51917193
0.77352252 0.62341383 0.35978652
0.66628144 0.58345668 0.65610567
0.51748812 0.68283444 0.33422597
0.42179251 0.59663416 0.67599441
0.55010464 0.34940402 0.69390017
0.54062508 0.27039663 0.58244746
0.83186298 0.78102704 0.69945212
0.12068368 0.36660912 0.67303016
0.17818739 0.64874831 0.63062594
0.67169954 0.50914405 0.76542877
0.44283895 0.58419340 0.76933392
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
0.61416785 0.22634888 0.56025273
0.08042265 0.01459769 0.61888089
0.76966991 0.85841229 0.69493605
0.14838171 0.27000152 0.67427944
0.12209221 0.61217120 0.66163170
0.76835222 0.53059044 0.76025144
0.49527395 0.63390243 0.79863135
0.40679639 0.65173660 0.74225597
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.94369671 0.85692476 14.26142168
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34205679 3.37443960 12.55901652
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.23402668 5.75395158 14.45743780
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35455602 8.16978970 12.63549055
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.90705390 1.20696470 14.46383028
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14726571 3.44677617 12.55594585
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.93944294 6.40547153 15.27866068
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17271485 8.34562966 12.76775340
9.39849340 3.77730750 15.24488547
5.25055231 2.16802350 15.23182688
5.51491610 5.02050499 16.55335794
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.93579553 1.81312630 12.92977946
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.47022724 4.24890014 13.92724504
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90833484 3.96273821 12.03082026
2.57870011 0.69806233 8.34730206
1.46019298 0.69927823 14.92934437
0.11020612 1.42343886 7.87481402
8.73371416 2.25377615 15.43247137
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.72319992 6.70966728 13.21923103
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65686965 9.19997354 13.85346963
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80205656 8.40271442 12.17179867
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98562997 5.24470543 15.92061847
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63359934 1.96295916 13.02951461
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97372592 4.17975854 13.72367443
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85702780 4.25451881 12.05051240
7.36774671 0.96360343 8.43014304
6.48825801 1.03770937 15.28730456
4.92636561 1.82553998 7.91693019
3.82213576 1.44781681 15.52053063
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13571372 7.00333526 13.73023371
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.60163497 9.53907607 13.92812123
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.72968396 8.83839807 12.16299384
7.53745096 6.07474385 8.42896346
6.49245956 5.68538860 15.37103368
5.04256984 6.65375729 7.83013907
4.11008119 5.81379418 15.83698072
5.36039565 3.40470458 16.25647113
5.26802378 2.63483129 13.64539271
8.10593907 7.61057741 16.38654044
1.17598040 3.57235658 15.76753522
1.73631495 6.32161113 14.77410272
6.54525526 4.96126255 17.93222029
4.31516444 5.69256743 18.02370889
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
5.98464806 2.20561592 13.12542168
0.78366404 0.14224456 14.49894345
7.49990990 8.36464405 16.28073940
1.44587886 2.63098121 15.79680295
1.18970556 5.96519207 15.50049575
7.48706990 5.17024304 17.81092746
4.82610786 6.17694813 18.71007971
3.96395420 6.35072999 17.38933534
--------------------------------------------------------------------------------------------------------
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 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. 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 1362 (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) : 0.4227955E+04 (-0.2387603E+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 = 46138.87455214
-Hartree energ DENC = -76246.19442274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32290278
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01313264
eigenvalues EBANDS = -1938.12138745
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.95469377 eV
energy without entropy = 4227.94156114 energy(sigma->0) = 4227.95031623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4656293E+04 (-0.4560855E+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 = 46138.87455214
-Hartree energ DENC = -76246.19442274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32290278
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01688697
eigenvalues EBANDS = -6594.41859364
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.33875809 eV
energy without entropy = -428.35564506 energy(sigma->0) = -428.34438708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139209E+03 (-0.5116571E+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 = 46138.87455214
-Hartree energ DENC = -76246.19442274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32290278
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01693122
eigenvalues EBANDS = -7108.33957344
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.25969364 eV
energy without entropy = -942.27662486 energy(sigma->0) = -942.26533738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1230980E+02 (-0.1226295E+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 = 46138.87455214
-Hartree energ DENC = -76246.19442274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32290278
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01630348
eigenvalues EBANDS = -7120.64874173
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.56948967 eV
energy without entropy = -954.58579315 energy(sigma->0) = -954.57492417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4055490E+00 (-0.4050253E+00)
number of electron 559.9999999 magnetization
augmentation part 51.8881663 magnetization
Broyden mixing:
rms(total) = 0.81109E+01 rms(broyden)= 0.81053E+01
rms(prec ) = 0.84231E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -76246.19442274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32290278
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01615298
eigenvalues EBANDS = -7121.05414027
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.97503871 eV
energy without entropy = -954.99119169 energy(sigma->0) = -954.98042304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080327E+03 (-0.4698215E+02)
number of electron 560.0000001 magnetization
augmentation part 42.2523138 magnetization
Broyden mixing:
rms(total) = 0.37465E+01 rms(broyden)= 0.37442E+01
rms(prec ) = 0.37799E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
1.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -77562.56368626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.07271107
PAW double counting = 45827.52949649 -45430.85188995
entropy T*S EENTRO = 0.01534600
eigenvalues EBANDS = -5756.73603554
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94233506 eV
energy without entropy = -846.95768106 energy(sigma->0) = -846.94745039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.5071228E+00 (-0.1461638E+01)
number of electron 560.0000001 magnetization
augmentation part 41.5643456 magnetization
Broyden mixing:
rms(total) = 0.14567E+01 rms(broyden)= 0.14565E+01
rms(prec ) = 0.14858E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.2769 1.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -77783.18756361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.19778029
PAW double counting = 65346.13852880 -64949.12696988
entropy T*S EENTRO = 0.02104939
eigenvalues EBANDS = -5547.06976039
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43521226 eV
energy without entropy = -846.45626165 energy(sigma->0) = -846.44222873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3910353E+00 (-0.1006454E+00)
number of electron 560.0000002 magnetization
augmentation part 41.7815610 magnetization
Broyden mixing:
rms(total) = 0.59823E+00 rms(broyden)= 0.59818E+00
rms(prec ) = 0.61702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5460
1.0822 1.0822 2.4735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -77892.93282600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.11463647
PAW double counting = 75236.77751312 -74839.80425920
entropy T*S EENTRO = 0.03955359
eigenvalues EBANDS = -5440.83051812
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04417700 eV
energy without entropy = -846.08373059 energy(sigma->0) = -846.05736153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.7881308E-01 (-0.4829636E-01)
number of electron 560.0000000 magnetization
augmentation part 41.7043444 magnetization
Broyden mixing:
rms(total) = 0.97354E-01 rms(broyden)= 0.97187E-01
rms(prec ) = 0.11254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4011
2.5244 1.1213 1.1213 0.8374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78029.84477776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95163699
PAW double counting = 82942.92882123 -82546.50569959
entropy T*S EENTRO = 0.01800394
eigenvalues EBANDS = -5309.10507187
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96536392 eV
energy without entropy = -845.98336785 energy(sigma->0) = -845.97136523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.1950997E-01 (-0.7310577E-02)
number of electron 560.0000000 magnetization
augmentation part 41.6787388 magnetization
Broyden mixing:
rms(total) = 0.97877E-01 rms(broyden)= 0.97636E-01
rms(prec ) = 0.11370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2177
2.5365 1.1245 1.1245 0.6515 0.6515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78053.59975908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46545122
PAW double counting = 82845.37418446 -82448.93159559
entropy T*S EENTRO = 0.04385411
eigenvalues EBANDS = -5285.88971221
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94585395 eV
energy without entropy = -845.98970806 energy(sigma->0) = -845.96047198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.9960102E-02 (-0.2895239E-02)
number of electron 560.0000002 magnetization
augmentation part 41.6806154 magnetization
Broyden mixing:
rms(total) = 0.86078E-01 rms(broyden)= 0.85324E-01
rms(prec ) = 0.98069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2120
2.5446 1.6785 1.0350 1.0350 0.4893 0.4893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78062.19493281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53470041
PAW double counting = 82773.23240055 -82376.75743855
entropy T*S EENTRO = 0.06308917
eigenvalues EBANDS = -5277.40543575
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93589384 eV
energy without entropy = -845.99898302 energy(sigma->0) = -845.95692357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3678
total energy-change (2. order) : 0.8694786E-02 (-0.1930891E-02)
number of electron 560.0000000 magnetization
augmentation part 41.6744512 magnetization
Broyden mixing:
rms(total) = 0.76363E-01 rms(broyden)= 0.75617E-01
rms(prec ) = 0.90775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2143
2.5357 2.0515 1.0344 1.0344 0.7360 0.7360 0.3721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78080.82021465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76505048
PAW double counting = 82441.73985561 -82045.20461581
entropy T*S EENTRO = 0.06486289
eigenvalues EBANDS = -5259.06386071
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92719906 eV
energy without entropy = -845.99206195 energy(sigma->0) = -845.94882002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1377068E-01 (-0.1258553E-02)
number of electron 559.9999998 magnetization
augmentation part 41.6746461 magnetization
Broyden mixing:
rms(total) = 0.88602E-01 rms(broyden)= 0.87880E-01
rms(prec ) = 0.10522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0693
2.5380 2.0773 1.0370 1.0370 0.7106 0.7106 0.3754 0.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78097.35661166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85495184
PAW double counting = 82242.01552683 -81845.42495362
entropy T*S EENTRO = 0.10335712
eigenvalues EBANDS = -5242.69742203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91342838 eV
energy without entropy = -846.01678550 energy(sigma->0) = -845.94788075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) : 0.4067612E-02 (-0.8435828E-03)
number of electron 559.9999998 magnetization
augmentation part 41.6741286 magnetization
Broyden mixing:
rms(total) = 0.72259E-01 rms(broyden)= 0.72246E-01
rms(prec ) = 0.89560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9965
2.5342 2.0898 1.0397 1.0397 0.7488 0.7488 0.3507 0.2085 0.2085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78097.33467610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85895824
PAW double counting = 82239.26225991 -81842.66960105
entropy T*S EENTRO = 0.10550683
eigenvalues EBANDS = -5242.72353173
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90936077 eV
energy without entropy = -846.01486760 energy(sigma->0) = -845.94452971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3423090E-03 (-0.4450604E-04)
number of electron 559.9999998 magnetization
augmentation part 41.6743914 magnetization
Broyden mixing:
rms(total) = 0.70815E-01 rms(broyden)= 0.70814E-01
rms(prec ) = 0.88342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9043
2.5332 2.0859 1.0400 1.0400 0.7391 0.7391 0.3491 0.2239 0.2239 0.0687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78097.34079814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85891927
PAW double counting = 82239.58953937 -81842.99683757
entropy T*S EENTRO = 0.10588286
eigenvalues EBANDS = -5242.71744738
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90901846 eV
energy without entropy = -846.01490132 energy(sigma->0) = -845.94431275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.3655886E-03 (-0.9578836E-06)
number of electron 559.9999998 magnetization
augmentation part 41.6743304 magnetization
Broyden mixing:
rms(total) = 0.70316E-01 rms(broyden)= 0.70316E-01
rms(prec ) = 0.87902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9522
2.5476 2.2110 0.8110 1.0444 1.0444 0.7387 0.7387 0.4568 0.3003 0.2906
0.2906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78097.25204543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85904839
PAW double counting = 82240.44968320 -81843.85728941
entropy T*S EENTRO = 0.10628235
eigenvalues EBANDS = -5242.80605510
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90865287 eV
energy without entropy = -846.01493522 energy(sigma->0) = -845.94408032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4371
total energy-change (2. order) :-0.9110111E-02 ( 0.5230795E-03)
number of electron 559.9999999 magnetization
augmentation part 41.6766236 magnetization
Broyden mixing:
rms(total) = 0.67544E-01 rms(broyden)= 0.67386E-01
rms(prec ) = 0.79328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9863
2.5886 2.4378 0.9373 1.0822 1.0822 0.9048 0.6601 0.5950 0.5950 0.3437
0.3047 0.3047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78103.06185855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87497069
PAW double counting = 82188.11398799 -81791.50217202
entropy T*S EENTRO = 0.07368880
eigenvalues EBANDS = -5237.00810302
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91776298 eV
energy without entropy = -845.99145178 energy(sigma->0) = -845.94232591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) : 0.1232090E-02 (-0.1264676E-02)
number of electron 560.0000000 magnetization
augmentation part 41.6791527 magnetization
Broyden mixing:
rms(total) = 0.61236E-01 rms(broyden)= 0.61185E-01
rms(prec ) = 0.71621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0112
2.6814 2.5081 0.9834 1.1104 1.1104 0.9483 0.8030 0.8030 0.6354 0.6354
0.3335 0.2969 0.2969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78114.05629631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93833715
PAW double counting = 82121.46529791 -81724.82195640
entropy T*S EENTRO = 0.06874064
eigenvalues EBANDS = -5226.10237701
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91653089 eV
energy without entropy = -845.98527153 energy(sigma->0) = -845.93944444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.8391737E-03 (-0.5795646E-03)
number of electron 560.0000001 magnetization
augmentation part 41.6783976 magnetization
Broyden mixing:
rms(total) = 0.43421E-01 rms(broyden)= 0.43280E-01
rms(prec ) = 0.49913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0259
2.7969 2.5040 0.9907 0.8826 0.8826 1.1601 1.1601 0.9834 0.7155 0.7155
0.6378 0.3365 0.2982 0.2982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78123.40754164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98684425
PAW double counting = 82121.25948627 -81724.60313144
entropy T*S EENTRO = 0.06276520
eigenvalues EBANDS = -5216.80583749
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91569172 eV
energy without entropy = -845.97845691 energy(sigma->0) = -845.93661345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1078822E-02 (-0.5360941E-03)
number of electron 560.0000001 magnetization
augmentation part 41.6796714 magnetization
Broyden mixing:
rms(total) = 0.22323E-01 rms(broyden)= 0.22083E-01
rms(prec ) = 0.26221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0538
2.9561 2.5074 1.0016 1.4763 0.9998 0.9998 1.0320 1.0320 0.7411 0.7411
0.6940 0.6940 0.3361 0.2981 0.2981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78131.11475376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01048958
PAW double counting = 82145.06445092 -81748.39962489
entropy T*S EENTRO = 0.05915926
eigenvalues EBANDS = -5209.12821477
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91677054 eV
energy without entropy = -845.97592980 energy(sigma->0) = -845.93649029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) :-0.4689243E-02 (-0.3751510E-03)
number of electron 560.0000001 magnetization
augmentation part 41.6810940 magnetization
Broyden mixing:
rms(total) = 0.29183E-01 rms(broyden)= 0.29082E-01
rms(prec ) = 0.31650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1073
2.8608 2.5138 1.0079 1.7153 1.7153 1.0547 0.9950 0.9950 0.7914 0.7914
0.8395 0.8395 0.6651 0.3361 0.2981 0.2981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78140.17616917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02681098
PAW double counting = 82172.87503826 -81776.20703952
entropy T*S EENTRO = 0.05468910
eigenvalues EBANDS = -5200.08651258
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92145978 eV
energy without entropy = -845.97614889 energy(sigma->0) = -845.93968948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) :-0.6480713E-02 (-0.3580101E-03)
number of electron 560.0000001 magnetization
augmentation part 41.6808923 magnetization
Broyden mixing:
rms(total) = 0.44926E-01 rms(broyden)= 0.44920E-01
rms(prec ) = 0.46968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1487
3.1012 2.5240 2.1212 2.1212 1.0096 0.9188 0.9188 1.0585 1.0585 0.7558
0.7558 0.7852 0.7852 0.6812 0.3361 0.2981 0.2981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78148.54679519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04239002
PAW double counting = 82190.26680023 -81793.60501139
entropy T*S EENTRO = 0.05178870
eigenvalues EBANDS = -5191.72883599
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92794050 eV
energy without entropy = -845.97972919 energy(sigma->0) = -845.94520339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.3902905E-02 (-0.2817518E-03)
number of electron 560.0000001 magnetization
augmentation part 41.6802250 magnetization
Broyden mixing:
rms(total) = 0.48559E-01 rms(broyden)= 0.48557E-01
rms(prec ) = 0.50935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1308
3.0889 2.5356 2.1931 2.1931 1.0103 0.9766 0.9766 1.0629 1.0629 0.7256
0.7256 0.7154 0.7154 0.7199 0.7199 0.3361 0.2981 0.2981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78152.55873374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05222510
PAW double counting = 82184.20293434 -81787.54207782
entropy T*S EENTRO = 0.05066808
eigenvalues EBANDS = -5187.72858249
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93184340 eV
energy without entropy = -845.98251148 energy(sigma->0) = -845.94873276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1382870E-02 (-0.4913347E-03)
number of electron 560.0000001 magnetization
augmentation part 41.6793454 magnetization
Broyden mixing:
rms(total) = 0.47161E-01 rms(broyden)= 0.47160E-01
rms(prec ) = 0.49908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0834
3.0702 2.5313 2.2187 2.2187 1.0103 0.9977 0.9977 1.0608 1.0608 0.7324
0.7324 0.7585 0.7585 0.7214 0.7214 0.3361 0.2981 0.2981 0.0612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78152.97708370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05156925
PAW double counting = 82181.43118100 -81784.77020478
entropy T*S EENTRO = 0.05034219
eigenvalues EBANDS = -5187.31075336
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93322627 eV
energy without entropy = -845.98356846 energy(sigma->0) = -845.95000700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4248042E-03 (-0.1223406E-03)
number of electron 560.0000001 magnetization
augmentation part 41.6794257 magnetization
Broyden mixing:
rms(total) = 0.44789E-01 rms(broyden)= 0.44789E-01
rms(prec ) = 0.47593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0898
3.1514 2.5920 2.2732 2.2732 1.0097 1.0074 1.0074 1.0616 1.0616 0.7242
0.7242 0.7828 0.6808 0.6808 0.6578 0.6578 0.3361 0.2981 0.2981 0.5189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78153.15641681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05328232
PAW double counting = 82180.29320188 -81783.63336665
entropy T*S EENTRO = 0.05022612
eigenvalues EBANDS = -5187.13230107
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93365107 eV
energy without entropy = -845.98387719 energy(sigma->0) = -845.95039311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.6851033E-03 (-0.1889486E-04)
number of electron 560.0000001 magnetization
augmentation part 41.6787160 magnetization
Broyden mixing:
rms(total) = 0.45783E-01 rms(broyden)= 0.45782E-01
rms(prec ) = 0.48633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1142
3.1158 2.5952 2.4119 2.4119 1.1093 1.0213 1.0185 1.0185 1.0640 1.0640
0.8426 0.7354 0.7354 0.7338 0.7338 0.6673 0.2981 0.2981 0.3361 0.5942
0.5942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78154.17157945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05877281
PAW double counting = 82177.57685208 -81780.92017978
entropy T*S EENTRO = 0.05046656
eigenvalues EBANDS = -5186.12039153
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93433618 eV
energy without entropy = -845.98480273 energy(sigma->0) = -845.95115836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4245
total energy-change (2. order) : 0.1513756E-02 (-0.4092943E-04)
number of electron 560.0000001 magnetization
augmentation part 41.6780776 magnetization
Broyden mixing:
rms(total) = 0.43954E-01 rms(broyden)= 0.43952E-01
rms(prec ) = 0.46413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2189
2.8995 3.6660 2.5799 2.3229 2.3229 1.0127 1.0632 1.0632 1.0522 1.0522
0.7838 0.7838 0.7420 0.7420 0.7851 0.7851 0.7532 0.7532 0.7202 0.3361
0.2981 0.2981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78154.60735458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07380923
PAW double counting = 82158.21916411 -81761.57287049
entropy T*S EENTRO = 0.05116786
eigenvalues EBANDS = -5185.68846169
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93282242 eV
energy without entropy = -845.98399028 energy(sigma->0) = -845.94987837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4515
total energy-change (2. order) : 0.4866465E-02 (-0.4122594E-03)
number of electron 560.0000001 magnetization
augmentation part 41.6762066 magnetization
Broyden mixing:
rms(total) = 0.38504E-01 rms(broyden)= 0.38489E-01
rms(prec ) = 0.40672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1870
3.0991 3.7253 2.5780 2.2617 2.2617 1.0126 1.0636 1.0636 0.7917 0.7917
1.0539 1.0539 0.7469 0.7469 0.7736 0.7736 0.7779 0.6859 0.6859 0.2981
0.2981 0.3361 0.4220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78153.91061340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11462478
PAW double counting = 82127.16760322 -81730.53897660
entropy T*S EENTRO = 0.06137456
eigenvalues EBANDS = -5186.41369165
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92795596 eV
energy without entropy = -845.98933051 energy(sigma->0) = -845.94841414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2556252E-03 (-0.1000227E-02)
number of electron 560.0000001 magnetization
augmentation part 41.6721113 magnetization
Broyden mixing:
rms(total) = 0.35748E-01 rms(broyden)= 0.35741E-01
rms(prec ) = 0.37777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1403
3.1003 3.7285 2.5785 2.2685 2.2685 1.0126 1.0640 1.0640 0.7918 0.7918
1.0532 1.0532 0.7469 0.7469 0.7751 0.7751 0.7844 0.6814 0.6814 0.2981
0.2981 0.3361 0.4360 0.0320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78153.76105329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11518176
PAW double counting = 82131.70073774 -81735.06961139
entropy T*S EENTRO = 0.06494901
eigenvalues EBANDS = -5186.56962730
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92770033 eV
energy without entropy = -845.99264934 energy(sigma->0) = -845.94935000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.7791815E-03 (-0.1350548E-03)
number of electron 560.0000001 magnetization
augmentation part 41.6709172 magnetization
Broyden mixing:
rms(total) = 0.39275E-01 rms(broyden)= 0.39273E-01
rms(prec ) = 0.41599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1322
3.2021 3.8643 2.5575 2.2214 2.2214 1.0126 1.0606 1.0606 0.7385 0.7385
1.0520 1.0520 0.7461 0.7461 0.8601 0.2981 0.2981 0.7433 0.7433 0.3361
0.6302 0.6022 0.6022 0.4587 0.4587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78154.25263098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12458016
PAW double counting = 82128.64191867 -81732.01673316
entropy T*S EENTRO = 0.06559101
eigenvalues EBANDS = -5186.08292834
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92847951 eV
energy without entropy = -845.99407052 energy(sigma->0) = -845.95034318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2850
total energy-change (2. order) : 0.4354319E-03 (-0.3574032E-05)
number of electron 560.0000001 magnetization
augmentation part 41.6710288 magnetization
Broyden mixing:
rms(total) = 0.38853E-01 rms(broyden)= 0.38852E-01
rms(prec ) = 0.41417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1258
3.8878 2.7372 2.5416 2.1092 2.1092 1.0153 0.9793 0.9477 0.9477 1.0826
1.0826 1.0518 1.0518 0.8611 0.7420 0.7420 0.7362 0.7362 0.6664 0.6730
0.6730 0.3361 0.2981 0.2981 0.4821 0.4821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78154.17558971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12445855
PAW double counting = 82132.69529920 -81736.06786504
entropy T*S EENTRO = 0.06739645
eigenvalues EBANDS = -5186.16346667
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92804408 eV
energy without entropy = -845.99544053 energy(sigma->0) = -845.95050957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) :-0.2458529E-03 (-0.8808085E-06)
number of electron 560.0000001 magnetization
augmentation part 41.6710605 magnetization
Broyden mixing:
rms(total) = 0.38800E-01 rms(broyden)= 0.38800E-01
rms(prec ) = 0.41059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1006
3.8608 2.2410 2.5493 1.5554 2.0911 2.0911 1.0123 1.0066 1.0066 1.0814
1.0814 1.0502 1.0502 0.8694 0.7424 0.7424 0.7390 0.7390 0.6657 0.6377
0.6377 0.2981 0.2981 0.3361 0.5250 0.5250 0.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78154.22495335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12366761
PAW double counting = 82133.46509747 -81736.83784121
entropy T*S EENTRO = 0.06522960
eigenvalues EBANDS = -5186.11121319
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92828993 eV
energy without entropy = -845.99351954 energy(sigma->0) = -845.95003313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.2482847E-03 ( 0.1537797E-05)
number of electron 560.0000001 magnetization
augmentation part 41.6710914 magnetization
Broyden mixing:
rms(total) = 0.39213E-01 rms(broyden)= 0.39212E-01
rms(prec ) = 0.41790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1837
3.9839 2.3953 2.3953 2.5689 2.0847 2.0847 1.4324 1.4324 1.0124 1.0604
1.0604 1.0482 1.0482 0.7613 0.7613 0.7500 0.7500 0.8413 0.8413 0.8335
0.7205 0.7205 0.6693 0.2981 0.2981 0.3361 0.4775 0.4775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78154.17379821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12396078
PAW double counting = 82132.47040744 -81735.84323072
entropy T*S EENTRO = 0.06744620
eigenvalues EBANDS = -5186.16455028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92804165 eV
energy without entropy = -845.99548785 energy(sigma->0) = -845.95052372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) : 0.1156686E-02 (-0.9615685E-04)
number of electron 560.0000001 magnetization
augmentation part 41.6717243 magnetization
Broyden mixing:
rms(total) = 0.31786E-01 rms(broyden)= 0.31785E-01
rms(prec ) = 0.34475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1835
4.3374 2.5670 2.5670 2.5291 2.3971 1.0124 1.3808 1.3808 1.5506 1.0445
1.0445 0.8044 0.8044 1.0304 1.0304 1.0204 0.2981 0.2981 0.7492 0.7492
0.7526 0.7526 0.8017 0.8017 0.3361 0.6416 0.6416 0.4982 0.4982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78153.53425075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11930569
PAW double counting = 82150.14222289 -81753.50536299
entropy T*S EENTRO = 0.06842452
eigenvalues EBANDS = -5186.80894745
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92688496 eV
energy without entropy = -845.99530948 energy(sigma->0) = -845.94969314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) :-0.1227559E-02 (-0.2476877E-04)
number of electron 560.0000001 magnetization
augmentation part 41.6717050 magnetization
Broyden mixing:
rms(total) = 0.33168E-01 rms(broyden)= 0.33162E-01
rms(prec ) = 0.35489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2240
4.3053 2.7114 2.7114 2.5201 2.1833 2.1833 1.6638 1.6638 1.0124 1.0487
1.0487 0.9506 0.9506 1.0480 1.0480 1.0427 0.7218 0.7218 0.7479 0.7479
0.8681 0.8681 0.6986 0.6986 0.6618 0.2981 0.2981 0.3361 0.4803 0.4803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78154.17242823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11976701
PAW double counting = 82153.38497318 -81756.75045093
entropy T*S EENTRO = 0.06430858
eigenvalues EBANDS = -5186.16600527
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92811252 eV
energy without entropy = -845.99242111 energy(sigma->0) = -845.94954872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4875
total energy-change (2. order) :-0.2837604E-02 ( 0.2592701E-03)
number of electron 560.0000002 magnetization
augmentation part 41.6725862 magnetization
Broyden mixing:
rms(total) = 0.28782E-01 rms(broyden)= 0.28745E-01
rms(prec ) = 0.31008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2363
4.1099 2.3088 2.3088 1.9907 1.9907 2.5438 2.4204 2.4204 1.0124 1.3339
1.3339 0.9826 0.9826 0.7440 0.7440 1.1105 1.0114 1.0114 0.8661 0.8661
0.7487 0.7487 0.2981 0.2981 0.7902 0.6878 0.6878 0.6710 0.3361 0.4828
0.4828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78155.08862590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09571629
PAW double counting = 82180.55351432 -81783.89987441
entropy T*S EENTRO = 0.05167122
eigenvalues EBANDS = -5185.23507477
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93095013 eV
energy without entropy = -845.98262134 energy(sigma->0) = -845.94817387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) :-0.7912866E-02 (-0.1022611E-02)
number of electron 560.0000001 magnetization
augmentation part 41.6740578 magnetization
Broyden mixing:
rms(total) = 0.29248E-01 rms(broyden)= 0.29234E-01
rms(prec ) = 0.34097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1994
4.0314 2.2217 2.2217 2.0437 2.0437 2.5557 2.3664 2.3664 1.0124 1.4058
1.4058 1.1350 0.9680 0.9680 1.0254 1.0254 0.7529 0.7529 0.8544 0.8544
0.7496 0.7496 0.7825 0.6721 0.6812 0.6812 0.2981 0.2981 0.3361 0.4835
0.4835 0.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78156.77732271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08100083
PAW double counting = 82196.98968014 -81800.32859412
entropy T*S EENTRO = 0.05003482
eigenvalues EBANDS = -5183.54538508
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93886299 eV
energy without entropy = -845.98889782 energy(sigma->0) = -845.95554127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3219555E-02 (-0.1652815E-02)
number of electron 560.0000001 magnetization
augmentation part 41.6769386 magnetization
Broyden mixing:
rms(total) = 0.29504E-01 rms(broyden)= 0.29499E-01
rms(prec ) = 0.35577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
3.9858 2.2059 2.2059 2.0428 2.0428 2.5418 2.4207 2.4207 1.0124 1.3963
1.3963 0.9735 0.9735 1.1445 1.0264 1.0264 0.7509 0.7509 0.8542 0.8542
0.7491 0.7491 0.7791 0.6823 0.6823 0.6713 0.2981 0.2981 0.3361 0.4832
0.4832 0.0553 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78157.06626962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08173554
PAW double counting = 82195.78291083 -81799.12291926
entropy T*S EENTRO = 0.04994691
eigenvalues EBANDS = -5183.25921007
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94208255 eV
energy without entropy = -845.99202945 energy(sigma->0) = -845.95873152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.4599216E-03 (-0.1385327E-03)
number of electron 560.0000001 magnetization
augmentation part 41.6767721 magnetization
Broyden mixing:
rms(total) = 0.28973E-01 rms(broyden)= 0.28972E-01
rms(prec ) = 0.35238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1379
3.9770 2.1978 2.1978 2.0350 2.0350 2.5336 2.4187 2.4187 1.0124 1.4042
1.4042 1.1667 0.9756 0.9756 1.0149 1.0149 0.7526 0.7526 0.8644 0.8644
0.7499 0.7499 0.7714 0.6833 0.6833 0.6707 0.2981 0.2981 0.3361 0.4835
0.4835 0.1067 0.1067 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78157.06033895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08147538
PAW double counting = 82196.85288571 -81800.19248771
entropy T*S EENTRO = 0.04991689
eigenvalues EBANDS = -5183.26571692
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94254247 eV
energy without entropy = -845.99245936 energy(sigma->0) = -845.95918143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2940
total energy-change (2. order) :-0.1859567E-03 (-0.6359357E-05)
number of electron 560.0000001 magnetization
augmentation part 41.6769053 magnetization
Broyden mixing:
rms(total) = 0.29174E-01 rms(broyden)= 0.29174E-01
rms(prec ) = 0.35502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
4.2509 2.3234 2.3234 1.9809 1.9809 2.6202 2.3909 2.3909 1.0124 1.3548
1.3548 0.9573 0.9573 1.0661 1.0367 1.0367 0.7641 0.7641 0.8431 0.8431
0.7485 0.7485 0.8044 0.6716 0.6704 0.6704 0.2981 0.2981 0.3361 0.4827
0.4827 0.3162 0.3162 0.3022 0.3022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78157.04206024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08099493
PAW double counting = 82196.72937574 -81800.06850596
entropy T*S EENTRO = 0.04986972
eigenvalues EBANDS = -5183.28412576
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94272843 eV
energy without entropy = -845.99259815 energy(sigma->0) = -845.95935167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 4047
total energy-change (2. order) : 0.3550001E-02 (-0.2776281E-04)
number of electron 560.0000001 magnetization
augmentation part 41.6772680 magnetization
Broyden mixing:
rms(total) = 0.26524E-01 rms(broyden)= 0.26523E-01
rms(prec ) = 0.31983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1316
4.3307 2.4741 2.4741 2.6418 2.3796 2.3796 1.9047 1.9047 1.0124 1.3153
1.3153 0.9651 0.9651 1.0521 1.0193 1.0193 0.5434 0.5434 0.7510 0.7510
0.8379 0.8379 0.7463 0.7463 0.8083 0.6817 0.6817 0.6720 0.2981 0.2981
0.4831 0.4831 0.3361 0.3581 0.3581 0.3693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78156.66194962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07897708
PAW double counting = 82192.44648908 -81795.78423460
entropy T*S EENTRO = 0.04998312
eigenvalues EBANDS = -5183.66016662
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93917843 eV
energy without entropy = -845.98916154 energy(sigma->0) = -845.95583947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 4128
total energy-change (2. order) : 0.3244814E-02 (-0.1351225E-03)
number of electron 560.0000001 magnetization
augmentation part 41.6780320 magnetization
Broyden mixing:
rms(total) = 0.23617E-01 rms(broyden)= 0.23614E-01
rms(prec ) = 0.27913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1389
4.8313 2.5312 2.5312 2.6584 1.7670 1.7670 2.0898 2.0898 1.0124 1.4885
1.4885 0.7614 0.7614 1.0658 1.0658 1.0378 1.0378 1.0227 0.7258 0.7258
0.7659 0.7659 0.7853 0.7384 0.7384 0.7062 0.7062 0.6747 0.2981 0.2981
0.3361 0.5421 0.5421 0.4858 0.4858 0.4058 0.4058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78155.71185575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06788039
PAW double counting = 82195.42221726 -81798.75274735
entropy T*S EENTRO = 0.04999278
eigenvalues EBANDS = -5184.60314407
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93593361 eV
energy without entropy = -845.98592639 energy(sigma->0) = -845.95259787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 4191
total energy-change (2. order) : 0.3034300E-02 (-0.1272443E-03)
number of electron 560.0000001 magnetization
augmentation part 41.6787513 magnetization
Broyden mixing:
rms(total) = 0.19631E-01 rms(broyden)= 0.19627E-01
rms(prec ) = 0.22766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1774
5.5914 2.7265 2.7265 2.6795 2.3043 1.6727 1.6727 1.9346 1.9346 1.0124
0.9307 0.9307 1.3053 1.3053 1.0233 1.0233 0.7979 0.7979 0.9173 0.9173
0.8715 0.8378 0.8378 0.7374 0.7374 0.6942 0.6942 0.6586 0.6133 0.6133
0.2981 0.2981 0.3361 0.4830 0.4830 0.4585 0.4431 0.4431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78155.94993712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06495081
PAW double counting = 82179.82696351 -81783.16518390
entropy T*S EENTRO = 0.05045120
eigenvalues EBANDS = -5184.35186695
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93289931 eV
energy without entropy = -845.98335051 energy(sigma->0) = -845.94971638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 4227
total energy-change (2. order) : 0.3014490E-02 (-0.2783695E-03)
number of electron 560.0000001 magnetization
augmentation part 41.6791707 magnetization
Broyden mixing:
rms(total) = 0.17981E-01 rms(broyden)= 0.17958E-01
rms(prec ) = 0.19453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1995
6.2273 2.8985 2.8985 2.7883 2.4154 1.5893 1.5893 1.8577 1.8577 1.0124
0.9846 0.9846 1.0177 1.0177 1.1769 1.1769 1.0285 1.0285 0.9802 0.9802
0.8480 0.8480 0.6526 0.6526 0.7321 0.7321 0.2981 0.2981 0.7524 0.7524
0.7453 0.6838 0.3361 0.4835 0.4835 0.5627 0.5046 0.4516 0.4516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78155.50215344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06083188
PAW double counting = 82179.04951365 -81782.38883708
entropy T*S EENTRO = 0.05346859
eigenvalues EBANDS = -5184.79443156
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92988482 eV
energy without entropy = -845.98335341 energy(sigma->0) = -845.94770768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) : 0.3236199E-02 (-0.5945667E-03)
number of electron 560.0000000 magnetization
augmentation part 41.6793694 magnetization
Broyden mixing:
rms(total) = 0.29901E-01 rms(broyden)= 0.29827E-01
rms(prec ) = 0.33990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1774
6.2828 2.9234 2.9234 2.7918 2.4192 1.5979 1.5979 1.7662 1.7662 1.0124
0.9513 0.9513 1.0815 1.0815 1.1654 1.1654 1.0759 1.0759 0.9689 0.9689
0.8402 0.8402 0.6587 0.6587 0.7304 0.7304 0.7472 0.7472 0.7622 0.6794
0.2981 0.2981 0.3361 0.4835 0.4835 0.5217 0.5217 0.4511 0.4511 0.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78154.18146142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05487602
PAW double counting = 82195.88903811 -81799.22155539
entropy T*S EENTRO = 0.07292521
eigenvalues EBANDS = -5186.13219428
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92664862 eV
energy without entropy = -845.99957383 energy(sigma->0) = -845.95095703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.5006665E-03 (-0.1153721E-02)
number of electron 560.0000000 magnetization
augmentation part 41.6792641 magnetization
Broyden mixing:
rms(total) = 0.29995E-01 rms(broyden)= 0.29966E-01
rms(prec ) = 0.36118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1487
6.2826 2.9234 2.9234 2.7916 2.4190 1.5978 1.5978 1.7654 1.7654 1.0124
0.9515 0.9515 1.0816 1.0816 1.1658 1.1658 1.0761 1.0761 0.9687 0.9687
0.8400 0.8400 0.6587 0.6587 0.7304 0.7304 0.7472 0.7472 0.7623 0.6794
0.2981 0.2981 0.3361 0.4835 0.4835 0.5216 0.5216 0.4511 0.4511 0.0029
0.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78154.13018296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05893159
PAW double counting = 82192.73008411 -81796.06543055
entropy T*S EENTRO = 0.08041578
eigenvalues EBANDS = -5186.19168906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92614796 eV
energy without entropy = -846.00656373 energy(sigma->0) = -845.95295321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.7476033E-04 (-0.8136538E-04)
number of electron 560.0000000 magnetization
augmentation part 41.6792198 magnetization
Broyden mixing:
rms(total) = 0.28524E-01 rms(broyden)= 0.28523E-01
rms(prec ) = 0.34841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1260
6.2959 2.9348 2.9348 2.8038 2.4212 1.6006 1.6006 1.7668 1.7668 1.0124
0.9435 0.9435 1.1003 1.1003 1.1609 1.1609 1.0868 1.0868 0.9482 0.9482
0.8368 0.8368 0.6592 0.6592 0.7305 0.7305 0.7527 0.7527 0.7584 0.6803
0.2981 0.2981 0.4835 0.4835 0.3361 0.5465 0.5032 0.4510 0.4510 0.0666
0.0666 0.2946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78154.13400695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05921681
PAW double counting = 82192.56249787 -81795.89798023
entropy T*S EENTRO = 0.08042811
eigenvalues EBANDS = -5186.18795195
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92607320 eV
energy without entropy = -846.00650130 energy(sigma->0) = -845.95288257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.4920640E-03 ( 0.6168441E-06)
number of electron 560.0000000 magnetization
augmentation part 41.6791831 magnetization
Broyden mixing:
rms(total) = 0.30480E-01 rms(broyden)= 0.30478E-01
rms(prec ) = 0.37447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1082
6.3138 2.9289 2.9289 2.8075 2.4156 1.5983 1.5983 1.7385 1.7385 1.0124
0.9483 0.9483 1.0979 1.0979 1.1726 1.1726 1.0885 1.0885 0.9394 0.9394
0.8386 0.8386 0.6585 0.6585 0.7317 0.7317 0.7486 0.7486 0.7661 0.6791
0.1900 0.2981 0.2981 0.4508 0.4508 0.4836 0.4836 0.5311 0.5084 0.3361
0.1562 0.1562 0.3369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78154.11127959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05983275
PAW double counting = 82192.80891258 -81796.14461227
entropy T*S EENTRO = 0.08245978
eigenvalues EBANDS = -5186.21261751
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92558113 eV
energy without entropy = -846.00804091 energy(sigma->0) = -845.95306773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1352582E-03 (-0.1525306E-05)
number of electron 560.0000000 magnetization
augmentation part 41.6791985 magnetization
Broyden mixing:
rms(total) = 0.29262E-01 rms(broyden)= 0.29262E-01
rms(prec ) = 0.35968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0979
6.3250 2.9323 2.9323 2.8128 2.4093 1.6022 1.6022 1.7346 1.7346 1.0124
0.9545 0.9545 1.0965 1.0965 1.0874 1.0874 1.1699 1.1699 0.3984 0.8418
0.8418 0.9344 0.9344 0.6560 0.6560 0.7328 0.7328 0.7692 0.7519 0.7519
0.6803 0.2981 0.2981 0.3361 0.4835 0.4835 0.5414 0.5112 0.4509 0.4509
0.2725 0.2725 0.2559 0.2559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78154.11996930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05946386
PAW double counting = 82193.19169727 -81796.52694350
entropy T*S EENTRO = 0.08153595
eigenvalues EBANDS = -5186.20322380
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92571639 eV
energy without entropy = -846.00725234 energy(sigma->0) = -845.95289504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.6883861E-04 (-0.2628590E-05)
number of electron 560.0000000 magnetization
augmentation part 41.6793151 magnetization
Broyden mixing:
rms(total) = 0.28423E-01 rms(broyden)= 0.28423E-01
rms(prec ) = 0.35083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0837
6.2483 2.8467 2.8467 2.7440 1.6795 1.6795 1.8094 1.8094 1.1201 1.1201
0.6831 0.6831 1.1013 1.1013 1.1274 1.1274 0.5534 0.5534 0.9731 0.9731
0.7322 0.7322 0.9466 0.4510 0.4510 0.8038 0.8038 0.7529 0.6401 0.6401
0.3076 0.3076 0.2257 0.2257 0.3832 0.3832 0.2777 0.5302 0.5302 0.4446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78154.10974132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05871449
PAW double counting = 82194.58176389 -81797.91583113
entropy T*S EENTRO = 0.08117202
eigenvalues EBANDS = -5186.21358632
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92578523 eV
energy without entropy = -846.00695725 energy(sigma->0) = -845.95284257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 3831
total energy-change (2. order) :-0.1905012E-02 ( 0.5714747E-04)
number of electron 560.0000001 magnetization
augmentation part 41.6794270 magnetization
Broyden mixing:
rms(total) = 0.18817E-01 rms(broyden)= 0.18773E-01
rms(prec ) = 0.22365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0796
6.2495 3.0673 3.0673 2.7436 1.5919 1.5796 1.5796 1.8124 1.8124 1.0514
1.0514 0.4515 1.1008 1.1008 1.1349 1.1349 0.5865 0.5865 0.9977 0.9977
0.0884 0.2582 0.2582 0.7197 0.7197 0.9397 0.4869 0.4869 0.2481 0.2481
0.1746 0.7894 0.7894 0.7691 0.6279 0.6279 0.4192 0.4192 0.4297 0.5326
0.5326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78154.45168814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05737790
PAW double counting = 82194.52413374 -81797.85741080
entropy T*S EENTRO = 0.07092757
eigenvalues EBANDS = -5185.86275364
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92769024 eV
energy without entropy = -845.99861781 energy(sigma->0) = -845.95133276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2994
total energy-change (2. order) : 0.5624058E-04 (-0.1138735E-04)
number of electron 560.0000001 magnetization
augmentation part 41.6795179 magnetization
Broyden mixing:
rms(total) = 0.19811E-01 rms(broyden)= 0.19811E-01
rms(prec ) = 0.24027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1088
6.2967 3.1515 3.1515 2.1539 2.7912 1.5952 1.5952 1.9170 1.9170 0.5975
1.0572 1.0572 1.1065 1.1065 1.1621 1.1621 0.5967 0.5967 0.4284 0.4284
0.9758 0.9758 0.7678 0.7678 0.5479 0.5479 0.8765 0.8156 0.8156 0.7305
0.6658 0.6658 0.2717 0.2717 0.2055 0.2055 0.4189 0.4189 0.3016 0.5026
0.5026 0.4481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78154.43733346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05709527
PAW double counting = 82196.52740364 -81799.85966135
entropy T*S EENTRO = 0.07255598
eigenvalues EBANDS = -5185.87941721
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92763400 eV
energy without entropy = -846.00018998 energy(sigma->0) = -845.95181933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.3531794E-03 (-0.2763833E-04)
number of electron 560.0000000 magnetization
augmentation part 41.6795912 magnetization
Broyden mixing:
rms(total) = 0.21271E-01 rms(broyden)= 0.21268E-01
rms(prec ) = 0.26252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1229
6.3661 3.2984 3.2984 2.4361 2.8652 1.6229 1.6229 1.9111 1.9111 0.6052
1.1283 1.1283 1.1074 1.1074 1.1661 1.1661 0.4962 0.4962 0.5721 0.5721
0.9698 0.9698 0.8510 0.8510 0.5637 0.5637 0.2683 0.2683 0.2028 0.2028
0.8907 0.4107 0.4107 0.7924 0.7924 0.3560 0.5985 0.5985 0.5154 0.5154
0.5121 0.5121 0.7885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78154.44664789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05596400
PAW double counting = 82200.28112281 -81803.61181567
entropy T*S EENTRO = 0.07499034
eigenvalues EBANDS = -5185.87261754
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92728082 eV
energy without entropy = -846.00227116 energy(sigma->0) = -845.95227760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.3563930E-03 (-0.6841328E-05)
number of electron 560.0000000 magnetization
augmentation part 41.6793059 magnetization
Broyden mixing:
rms(total) = 0.22494E-01 rms(broyden)= 0.22492E-01
rms(prec ) = 0.28032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1223
6.4054 3.2387 3.2387 2.4544 2.8877 1.7523 1.7523 1.9400 1.9400 0.6200
0.5891 0.5891 1.1296 1.1296 1.0984 1.0984 1.1775 1.1775 0.5297 0.5297
0.9678 0.9678 0.8706 0.8706 0.7039 0.7039 0.9913 0.7814 0.7814 0.7970
0.2778 0.2778 0.2187 0.2187 0.2456 0.4451 0.4451 0.5564 0.5564 0.3606
0.5207 0.5207 0.5128 0.5128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78154.50099940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05687567
PAW double counting = 82199.16014482 -81802.49131363
entropy T*S EENTRO = 0.07696386
eigenvalues EBANDS = -5185.82031889
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92692443 eV
energy without entropy = -846.00388829 energy(sigma->0) = -845.95257905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2185392E-03 (-0.3046821E-04)
number of electron 560.0000000 magnetization
augmentation part 41.6794371 magnetization
Broyden mixing:
rms(total) = 0.24754E-01 rms(broyden)= 0.24754E-01
rms(prec ) = 0.29737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1192
6.2207 2.7926 2.7926 2.4771 2.4771 2.3991 2.3991 1.4013 1.4013 0.9621
0.9621 1.1851 1.1851 1.1082 1.1082 1.0425 1.0425 1.0320 0.3002 0.3002
0.1670 0.1670 0.8711 0.8711 0.8889 0.8889 0.6976 0.6976 0.0651 0.7339
0.5624 0.5624 0.6038 0.1986 0.3639 0.3639 0.2864 0.2864 0.4801 0.4239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78154.49110298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05625375
PAW double counting = 82204.40323126 -81807.73092516
entropy T*S EENTRO = 0.07649420
eigenvalues EBANDS = -5185.83281718
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92714297 eV
energy without entropy = -846.00363717 energy(sigma->0) = -845.95264103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 4137
total energy-change (2. order) : 0.7028228E-02 ( 0.2448944E-03)
number of electron 560.0000000 magnetization
augmentation part 41.6790959 magnetization
Broyden mixing:
rms(total) = 0.45096E-01 rms(broyden)= 0.44992E-01
rms(prec ) = 0.58556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0973
6.2043 2.8584 2.8584 2.6007 2.6007 2.3644 2.3644 1.3947 1.3947 1.1844
1.1844 0.9258 0.9258 1.1250 1.1250 1.1441 0.9892 0.9892 0.7004 0.7004
0.8504 0.8504 0.8740 0.8740 0.2760 0.2760 0.1069 0.1020 0.1020 0.0663
0.7260 0.5563 0.5563 0.6046 0.2308 0.3230 0.3230 0.2854 0.5162 0.4274
0.4274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78153.80513788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05648632
PAW double counting = 82199.57183989 -81802.90311417
entropy T*S EENTRO = 0.10113725
eigenvalues EBANDS = -5186.53304928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92011474 eV
energy without entropy = -846.02125199 energy(sigma->0) = -845.95382715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.3283242E-03 (-0.4280899E-04)
number of electron 560.0000000 magnetization
augmentation part 41.6792079 magnetization
Broyden mixing:
rms(total) = 0.42404E-01 rms(broyden)= 0.42403E-01
rms(prec ) = 0.55098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1144
6.2069 3.2687 3.2687 2.6346 2.3907 2.3907 2.3219 1.3202 1.3202 1.1765
1.1765 1.1612 1.1612 1.3230 1.0985 1.0985 0.8270 0.8270 0.9608 0.9608
0.8968 0.8968 0.8316 0.8316 0.2918 0.2918 0.0714 0.0714 0.3130 0.3130
0.0679 0.7132 0.5485 0.5485 0.2308 0.3429 0.3429 0.2896 0.5826 0.4057
0.5201 0.5069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78153.83561343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05661123
PAW double counting = 82198.42516635 -81801.75696363
entropy T*S EENTRO = 0.09875768
eigenvalues EBANDS = -5186.50012439
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92044306 eV
energy without entropy = -846.01920075 energy(sigma->0) = -845.95336229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2877
total energy-change (2. order) :-0.4481006E-03 (-0.4020169E-05)
number of electron 560.0000000 magnetization
augmentation part 41.6792576 magnetization
Broyden mixing:
rms(total) = 0.41100E-01 rms(broyden)= 0.41099E-01
rms(prec ) = 0.53248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1063
6.2034 3.4031 3.4031 2.6067 2.4119 2.4119 2.3568 1.3497 1.3497 1.1841
1.1841 1.1895 1.1895 1.4536 1.1217 1.1217 0.8742 0.8742 0.9482 0.9482
0.8849 0.8849 0.8135 0.8135 0.2834 0.2834 0.0429 0.0429 0.3051 0.3051
0.0433 0.5729 0.5729 0.1399 0.6594 0.5749 0.5749 0.5311 0.3448 0.3448
0.2866 0.3244 0.3544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78153.87375272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05660596
PAW double counting = 82197.75596011 -81801.08809230
entropy T*S EENTRO = 0.09717954
eigenvalues EBANDS = -5186.46051488
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92089116 eV
energy without entropy = -846.01807070 energy(sigma->0) = -845.95328434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.2370269E-03 (-0.1499458E-05)
number of electron 560.0000000 magnetization
augmentation part 41.6792017 magnetization
Broyden mixing:
rms(total) = 0.41473E-01 rms(broyden)= 0.41473E-01
rms(prec ) = 0.53937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1108
6.2030 3.4408 3.4408 2.8104 2.6224 2.6224 2.2217 1.3493 1.3493 1.1756
1.1756 1.3102 1.3102 1.2744 1.1478 1.1478 0.8191 0.8191 0.2687 0.2687
0.9338 0.9338 0.8550 0.8550 0.8781 0.8781 0.0599 0.2623 0.2623 0.0075
0.0467 0.4361 0.4361 0.6305 0.6305 0.7270 0.2189 0.3634 0.3634 0.3211
0.3211 0.5595 0.5595 0.5573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78153.92946038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05739642
PAW double counting = 82196.22468917 -81799.55735527
entropy T*S EENTRO = 0.09796848
eigenvalues EBANDS = -5186.40561569
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92065414 eV
energy without entropy = -846.01862261 energy(sigma->0) = -845.95331030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2877
total energy-change (2. order) :-0.1230938E-02 (-0.1302616E-06)
number of electron 560.0000000 magnetization
augmentation part 41.6791213 magnetization
Broyden mixing:
rms(total) = 0.37116E-01 rms(broyden)= 0.37114E-01
rms(prec ) = 0.48399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0821
4.1629 4.1629 2.9459 2.9459 2.4039 2.2192 1.7389 1.7389 1.8743 1.1091
1.1091 1.1317 1.1317 1.1964 1.0514 1.0514 0.3023 0.9450 0.2618 0.2618
0.0644 0.0644 0.6994 0.6994 0.7679 0.7679 0.4971 0.4971 0.7486 0.7486
0.3635 0.3635 0.1320 0.6858 0.5454 0.5454 0.2813 0.2813 0.3862 0.3985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78154.16129997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05864803
PAW double counting = 82192.01216026 -81795.34691412
entropy T*S EENTRO = 0.09411096
eigenvalues EBANDS = -5186.17031337
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92188507 eV
energy without entropy = -846.01599604 energy(sigma->0) = -845.95325540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 4461
total energy-change (2. order) :-0.4989594E-02 ( 0.1738212E-03)
number of electron 560.0000001 magnetization
augmentation part 41.6791552 magnetization
Broyden mixing:
rms(total) = 0.16070E-01 rms(broyden)= 0.15830E-01
rms(prec ) = 0.20087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0499
4.3670 2.6968 2.6968 2.5436 2.5436 2.3700 1.7029 1.7029 0.9904 1.8783
1.5709 1.0193 1.0193 1.1665 1.1665 1.0464 1.0464 1.0246 0.5042 0.5042
0.2809 0.2809 0.0474 0.0474 0.7204 0.7204 0.1080 0.6716 0.6716 0.7750
0.7061 0.7061 0.6891 0.5551 0.5551 0.3230 0.3230 0.2701 0.2701 0.3657
0.3967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78155.16702707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06160896
PAW double counting = 82172.88892024 -81776.23387783
entropy T*S EENTRO = 0.07223560
eigenvalues EBANDS = -5185.14045771
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92687467 eV
energy without entropy = -845.99911027 energy(sigma->0) = -845.95095320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 3786
total energy-change (2. order) :-0.2106619E-02 (-0.1089628E-03)
number of electron 560.0000001 magnetization
augmentation part 41.6788942 magnetization
Broyden mixing:
rms(total) = 0.11685E-01 rms(broyden)= 0.11574E-01
rms(prec ) = 0.13275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0219
4.2270 2.5741 2.5741 2.6016 2.6016 2.3820 0.9693 1.6830 1.6830 1.8596
1.0008 1.0008 1.5656 1.1684 1.1684 1.0306 1.0306 0.5863 0.5863 0.9610
0.7212 0.7212 0.8062 0.8062 0.8067 0.0745 0.0745 0.2469 0.2469 0.6926
0.5734 0.5734 0.5540 0.5540 0.2287 0.2287 0.1143 0.3296 0.3296 0.3940
0.2620 0.3274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78155.64310110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06305189
PAW double counting = 82168.74555917 -81772.09318577
entropy T*S EENTRO = 0.06282171
eigenvalues EBANDS = -5184.65585032
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92898129 eV
energy without entropy = -845.99180300 energy(sigma->0) = -845.94992186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6054094E-03 (-0.1552337E-03)
number of electron 560.0000001 magnetization
augmentation part 41.6787854 magnetization
Broyden mixing:
rms(total) = 0.10476E-01 rms(broyden)= 0.10461E-01
rms(prec ) = 0.11977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9968
4.0315 2.5409 2.5409 2.8921 2.3798 2.3798 1.6764 1.6764 0.8732 1.8869
1.0044 1.0044 1.5872 1.1628 1.1628 1.0300 1.0300 0.6034 0.6034 0.7191
0.7191 0.9044 0.9044 0.8065 0.8065 0.3187 0.3187 0.0928 0.0928 0.0221
0.6888 0.5648 0.5648 0.5347 0.5347 0.3208 0.3208 0.1195 0.3941 0.3327
0.2728 0.2728 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78155.73410247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06280979
PAW double counting = 82168.05692894 -81771.40514145
entropy T*S EENTRO = 0.06074595
eigenvalues EBANDS = -5184.56255060
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92958670 eV
energy without entropy = -845.99033264 energy(sigma->0) = -845.94983535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.6117894E-04 (-0.1810377E-04)
number of electron 560.0000001 magnetization
augmentation part 41.6788557 magnetization
Broyden mixing:
rms(total) = 0.10169E-01 rms(broyden)= 0.10168E-01
rms(prec ) = 0.11728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9725
4.1610 2.4715 2.4715 2.4900 2.4900 2.4930 1.1181 1.6694 1.6694 1.9042
1.5903 0.9141 0.9141 1.1611 1.1611 1.0294 1.0294 0.6246 0.6246 0.7185
0.7185 0.8791 0.8791 0.8163 0.8163 0.6904 0.2692 0.2692 0.0463 0.0463
0.0908 0.0908 0.5593 0.5593 0.5261 0.5261 0.3400 0.3400 0.1332 0.3992
0.3380 0.2447 0.2540 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78155.73477924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06279437
PAW double counting = 82168.03845573 -81771.38667399
entropy T*S EENTRO = 0.06073353
eigenvalues EBANDS = -5184.56190141
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92964788 eV
energy without entropy = -845.99038140 energy(sigma->0) = -845.94989239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1618970E-04 (-0.1830212E-06)
number of electron 560.0000001 magnetization
augmentation part 41.6788579 magnetization
Broyden mixing:
rms(total) = 0.10186E-01 rms(broyden)= 0.10186E-01
rms(prec ) = 0.11728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8951
3.0347 2.4864 2.4864 2.5099 2.1173 1.8440 1.8440 0.6901 1.3901 1.3901
1.3692 0.7844 0.7844 0.8851 0.8851 1.0898 0.9151 0.9151 0.9806 0.4425
0.4425 0.6930 0.6930 0.5536 0.5536 0.6059 0.6059 0.0941 0.0941 0.0175
0.1423 0.1423 0.2864 0.2864 0.3560 0.3560 0.4082 0.2969 0.1450 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78155.73595239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06278494
PAW double counting = 82168.02095414 -81771.36920607
entropy T*S EENTRO = 0.06066158
eigenvalues EBANDS = -5184.56062941
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92966407 eV
energy without entropy = -845.99032565 energy(sigma->0) = -845.94988459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) : 0.1262878E-03 (-0.1453159E-05)
number of electron 560.0000001 magnetization
augmentation part 41.6788121 magnetization
Broyden mixing:
rms(total) = 0.10610E-01 rms(broyden)= 0.10610E-01
rms(prec ) = 0.12366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9206
2.6658 2.6658 2.6693 2.6693 2.4233 2.4233 1.7619 1.7619 0.7576 1.3175
1.3175 0.9853 0.9853 0.2321 0.4199 0.4199 0.5396 0.5396 0.8767 0.8767
0.9726 0.9726 0.5782 0.5782 0.7626 0.7626 0.6778 0.6142 0.6142 0.5237
0.5237 0.0471 0.0471 0.3335 0.3335 0.0959 0.0959 0.2298 0.2298 0.2668
0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78155.93041156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06428567
PAW double counting = 82165.60167288 -81768.95151028
entropy T*S EENTRO = 0.06154588
eigenvalues EBANDS = -5184.36684351
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92953778 eV
energy without entropy = -845.99108366 energy(sigma->0) = -845.95005307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.8066437E-04 (-0.1051423E-05)
number of electron 560.0000001 magnetization
augmentation part 41.6788807 magnetization
Broyden mixing:
rms(total) = 0.10996E-01 rms(broyden)= 0.10996E-01
rms(prec ) = 0.12841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9241
2.7304 2.7304 2.6127 2.6127 2.4505 2.4505 0.9896 1.7228 1.7228 1.3035
1.3035 1.1057 1.1057 0.3893 0.8825 0.8825 0.9605 0.9605 0.4723 0.4723
0.6466 0.6466 0.8403 0.8403 0.2002 0.2002 0.6373 0.6373 0.6949 0.5720
0.5720 0.0729 0.0729 0.0243 0.4657 0.4657 0.1116 0.3244 0.2734 0.2407
0.2407 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78155.70239002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06278482
PAW double counting = 82164.98372934 -81768.33268559
entropy T*S EENTRO = 0.06212044
eigenvalues EBANDS = -5184.59473923
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92945711 eV
energy without entropy = -845.99157756 energy(sigma->0) = -845.95016393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) : 0.5093100E-04 (-0.2207667E-05)
number of electron 560.0000001 magnetization
augmentation part 41.6788397 magnetization
Broyden mixing:
rms(total) = 0.11208E-01 rms(broyden)= 0.11208E-01
rms(prec ) = 0.13103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9198
2.7472 2.7472 2.5860 2.5860 2.4327 2.4327 1.6973 1.6973 0.8069 1.1721
1.1721 1.2326 1.2326 0.6461 0.6461 1.0231 1.0231 0.7944 0.7944 0.4587
0.4587 0.8351 0.7438 0.7438 0.7525 0.7525 0.6415 0.6415 0.6061 0.4924
0.4924 0.1970 0.1970 0.0645 0.0645 0.4665 0.0861 0.0861 0.2662 0.2662
0.3243 0.2719 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78155.66344818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06254024
PAW double counting = 82165.12344834 -81768.47205455
entropy T*S EENTRO = 0.06246808
eigenvalues EBANDS = -5184.63408325
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92940618 eV
energy without entropy = -845.99187426 energy(sigma->0) = -845.95022888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1572487E-03 (-0.3812281E-06)
number of electron 560.0000001 magnetization
augmentation part 41.6788292 magnetization
Broyden mixing:
rms(total) = 0.10596E-01 rms(broyden)= 0.10595E-01
rms(prec ) = 0.12275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9775
3.0649 3.0649 2.4956 2.4956 1.9597 1.9597 2.3919 2.3919 1.1693 1.1693
1.6067 1.6067 1.5954 0.6410 1.0723 1.0723 0.7704 0.7704 1.0578 0.4542
0.4542 0.8517 0.8517 0.8735 0.8735 0.1089 0.1089 0.6535 0.6535 0.5338
0.5338 0.6371 0.0177 0.1197 0.1197 0.4291 0.4291 0.1184 0.4569 0.2896
0.2896 0.2711 0.1856 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78155.77871888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06300869
PAW double counting = 82164.55138426 -81767.90123875
entropy T*S EENTRO = 0.06143200
eigenvalues EBANDS = -5184.51715389
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92956343 eV
energy without entropy = -845.99099543 energy(sigma->0) = -845.95004076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4884385E-03 (-0.5009778E-06)
number of electron 560.0000001 magnetization
augmentation part 41.6786585 magnetization
Broyden mixing:
rms(total) = 0.94641E-02 rms(broyden)= 0.94565E-02
rms(prec ) = 0.10566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9270
2.5737 2.5737 2.5753 2.5753 1.8342 1.8342 2.0628 1.6632 1.6632 1.3415
1.3415 1.1127 1.1127 1.0995 1.0995 0.7986 0.7986 0.3375 0.8891 0.8891
0.8349 0.4218 0.4218 0.6450 0.6450 0.5238 0.5238 0.2471 0.2471 0.0835
0.0835 0.4915 0.0907 0.0907 0.3314 0.3314 0.1379 0.2846 0.2343 0.2343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78156.13524620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06625991
PAW double counting = 82162.59389916 -81765.94801577
entropy T*S EENTRO = 0.05797359
eigenvalues EBANDS = -5184.15664569
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93005187 eV
energy without entropy = -845.98802546 energy(sigma->0) = -845.94937640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.5224455E-03 (-0.4315442E-05)
number of electron 560.0000001 magnetization
augmentation part 41.6783125 magnetization
Broyden mixing:
rms(total) = 0.91240E-02 rms(broyden)= 0.91208E-02
rms(prec ) = 0.10886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9467
2.9479 1.7400 1.7400 2.7185 2.2542 2.2542 2.3197 2.3197 1.8458 1.1600
1.1600 1.2751 1.2751 0.8599 0.8599 0.3321 1.0364 1.0364 0.9461 0.8447
0.7790 0.7790 0.6918 0.6918 0.4613 0.4613 0.3051 0.3051 0.5134 0.5134
0.5488 0.0534 0.0534 0.1175 0.1175 0.1185 0.3045 0.3045 0.2446 0.2446
0.2808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78155.66346738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07454969
PAW double counting = 82169.15450954 -81772.50835977
entropy T*S EENTRO = 0.06106052
eigenvalues EBANDS = -5184.63954516
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92952942 eV
energy without entropy = -845.99058995 energy(sigma->0) = -845.94988293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) :-0.4784549E-04 (-0.1321385E-03)
number of electron 560.0000001 magnetization
augmentation part 41.6757576 magnetization
Broyden mixing:
rms(total) = 0.12061E-01 rms(broyden)= 0.12056E-01
rms(prec ) = 0.13986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9420
2.9285 2.9285 1.8475 1.8475 2.3559 2.3559 2.1702 2.1702 1.8903 0.9230
0.9230 1.1435 1.1435 1.2599 1.2599 1.2458 0.2889 1.0381 0.9387 0.8413
0.8413 0.4478 0.4478 0.6380 0.6380 0.2891 0.2891 0.0749 0.0749 0.1091
0.1091 0.1948 0.1948 0.1552 0.4167 0.4167 0.3142 0.3142 0.2969 0.6563
0.5986 0.5464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78155.85916386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08403922
PAW double counting = 82173.11084903 -81776.46744985
entropy T*S EENTRO = 0.06286212
eigenvalues EBANDS = -5184.45243707
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92957727 eV
energy without entropy = -845.99243939 energy(sigma->0) = -845.95053131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3517772E-03 (-0.1667515E-04)
number of electron 560.0000001 magnetization
augmentation part 41.6761096 magnetization
Broyden mixing:
rms(total) = 0.14571E-01 rms(broyden)= 0.14570E-01
rms(prec ) = 0.15954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9479
3.0705 3.0705 2.3779 2.3779 2.0820 2.0820 1.6987 1.6987 1.9301 1.1504
1.1504 1.3689 1.2459 1.2459 1.1366 1.1366 0.9843 0.9843 0.8643 0.8643
0.4991 0.4991 0.7359 0.5897 0.5897 0.2936 0.2936 0.1104 0.5711 0.5249
0.5249 0.4724 0.4724 0.1249 0.1249 0.1017 0.1017 0.3295 0.3295 0.1681
0.1681 0.3288 0.2864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78156.07704179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08120146
PAW double counting = 82172.72652729 -81776.08202564
entropy T*S EENTRO = 0.06107025
eigenvalues EBANDS = -5184.23138375
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92992905 eV
energy without entropy = -845.99099930 energy(sigma->0) = -845.95028580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) :-0.3935683E-03 (-0.8425822E-05)
number of electron 560.0000001 magnetization
augmentation part 41.6763971 magnetization
Broyden mixing:
rms(total) = 0.17609E-01 rms(broyden)= 0.17608E-01
rms(prec ) = 0.18736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9680
3.1235 3.1235 2.4600 2.4600 1.4980 1.4980 2.0932 1.8967 1.8967 1.6313
1.6313 1.4669 1.4669 1.2925 1.0127 1.0127 1.0479 1.0479 0.2473 0.5285
0.5285 0.7712 0.7712 0.6113 0.6113 0.7994 0.7994 0.3062 0.3062 0.0942
0.0942 0.6195 0.6195 0.0885 0.0885 0.5675 0.4694 0.4694 0.1508 0.2251
0.2251 0.2867 0.3271 0.3271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78156.36726780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07992330
PAW double counting = 82171.00735412 -81774.36177507
entropy T*S EENTRO = 0.05947772
eigenvalues EBANDS = -5183.93975801
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93032261 eV
energy without entropy = -845.98980033 energy(sigma->0) = -845.95014852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.4350247E-03 (-0.3363851E-05)
number of electron 560.0000001 magnetization
augmentation part 41.6765046 magnetization
Broyden mixing:
rms(total) = 0.20079E-01 rms(broyden)= 0.20077E-01
rms(prec ) = 0.21040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0008
3.6925 3.4511 2.3651 2.3651 2.1345 2.1345 1.4150 1.4150 1.7344 1.7344
1.4794 1.4794 1.2599 1.2599 0.8986 0.8986 0.5986 0.5986 0.9326 0.9326
0.3663 0.3663 0.6843 0.6843 0.6929 0.6929 0.0320 0.0499 0.0499 0.1101
0.1101 0.4132 0.4132 0.2345 0.2345 0.3440 0.3440 0.3784 0.3784 0.6736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78156.71968198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08025397
PAW double counting = 82170.51176987 -81773.86542852
entropy T*S EENTRO = 0.05722513
eigenvalues EBANDS = -5183.58661925
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93075764 eV
energy without entropy = -845.98798277 energy(sigma->0) = -845.94983268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 3849
total energy-change (2. order) :-0.3157720E-03 (-0.9238931E-05)
number of electron 560.0000001 magnetization
augmentation part 41.6764320 magnetization
Broyden mixing:
rms(total) = 0.20622E-01 rms(broyden)= 0.20620E-01
rms(prec ) = 0.21561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9789
3.6142 3.3643 2.3498 2.3498 2.1478 2.1478 1.1030 1.1030 1.5193 1.5193
1.7537 1.6096 1.6096 0.9976 0.9976 1.1458 0.2794 0.6958 0.6958 0.9044
0.9044 0.3593 0.3593 0.6686 0.6686 0.7076 0.6773 0.6773 0.0725 0.0725
0.0095 0.4124 0.4124 0.1144 0.1144 0.3828 0.3828 0.3442 0.3442 0.2710
0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78157.01197518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08186398
PAW double counting = 82170.52213594 -81773.87659517
entropy T*S EENTRO = 0.05527175
eigenvalues EBANDS = -5183.29349787
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93107341 eV
energy without entropy = -845.98634516 energy(sigma->0) = -845.94949733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1295422E-03 (-0.2530229E-04)
number of electron 560.0000001 magnetization
augmentation part 41.6765064 magnetization
Broyden mixing:
rms(total) = 0.20159E-01 rms(broyden)= 0.20159E-01
rms(prec ) = 0.21123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9678
3.8150 3.1992 2.3470 2.3470 2.1994 2.1994 1.7603 1.7603 1.1346 1.1346
1.5137 1.5137 1.3199 1.3199 0.4689 0.9831 0.9831 0.6853 0.6853 0.8543
0.8543 0.6838 0.6838 0.3621 0.3621 0.7675 0.6486 0.6486 0.0219 0.0576
0.0576 0.0675 0.0675 0.1373 0.3925 0.3925 0.3256 0.3256 0.2513 0.5130
0.4011 0.4011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78157.07672439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08195832
PAW double counting = 82170.76115109 -81774.11553238
entropy T*S EENTRO = 0.05473012
eigenvalues EBANDS = -5183.22850884
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93120295 eV
energy without entropy = -845.98593307 energy(sigma->0) = -845.94944633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.1907715E-04 (-0.6437734E-05)
number of electron 560.0000001 magnetization
augmentation part 41.6764985 magnetization
Broyden mixing:
rms(total) = 0.19059E-01 rms(broyden)= 0.19059E-01
rms(prec ) = 0.20027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9505
3.7640 3.1921 2.2843 2.2843 2.3558 2.3558 1.7430 1.7430 1.1346 1.1346
1.4998 1.4998 0.5454 1.2459 1.2459 0.9963 0.9963 0.6770 0.6770 0.8835
0.8835 0.7829 0.6753 0.6753 0.6621 0.6621 0.3639 0.3639 0.4979 0.4018
0.4018 0.3952 0.3952 0.3293 0.3293 0.0987 0.0987 0.0651 0.0651 0.0125
0.2396 0.1070 0.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78157.07971614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08191566
PAW double counting = 82170.73855252 -81774.09292821
entropy T*S EENTRO = 0.05468962
eigenvalues EBANDS = -5183.22545861
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93122203 eV
energy without entropy = -845.98591165 energy(sigma->0) = -845.94945190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1779
total energy-change (2. order) :-0.1102331E-04 (-0.6204409E-07)
number of electron 560.0000001 magnetization
augmentation part 41.6764991 magnetization
Broyden mixing:
rms(total) = 0.19106E-01 rms(broyden)= 0.19106E-01
rms(prec ) = 0.20074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9491
3.7707 3.1977 2.3069 2.3069 2.3495 2.3495 1.7739 1.7739 1.1273 1.1273
1.5111 1.5111 1.2789 1.2789 0.9759 0.9759 0.3909 0.3909 0.7537 0.7537
0.8871 0.8871 0.8031 0.6837 0.6837 0.3758 0.3758 0.6213 0.6213 0.0746
0.0746 0.0099 0.1029 0.1029 0.2870 0.2870 0.4710 0.4710 0.3975 0.3975
0.3337 0.3337 0.2250 0.3480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78157.08451640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08191433
PAW double counting = 82170.70648202 -81774.06087117
entropy T*S EENTRO = 0.05464428
eigenvalues EBANDS = -5183.22060924
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93123305 eV
energy without entropy = -845.98587733 energy(sigma->0) = -845.94944781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1887
total energy-change (2. order) :-0.1494378E-04 (-0.2903435E-07)
number of electron 560.0000001 magnetization
augmentation part 41.6764996 magnetization
Broyden mixing:
rms(total) = 0.19237E-01 rms(broyden)= 0.19237E-01
rms(prec ) = 0.20207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9803
3.1552 1.7882 2.5989 2.4000 2.4000 2.2267 2.0089 2.0089 1.9018 1.6479
1.6479 1.3238 1.3238 1.0839 1.0839 0.8659 0.8659 0.8255 0.8255 0.6313
0.6313 0.5099 0.5099 0.5186 0.5186 0.5556 0.5556 0.0656 0.0656 0.1681
0.1681 0.5002 0.3800 0.3800 0.2132 0.2132 0.0693 0.0693 0.2539 0.2539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78157.09565047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08197345
PAW double counting = 82170.60887398 -81773.96330409
entropy T*S EENTRO = 0.05462240
eigenvalues EBANDS = -5183.20948640
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93124800 eV
energy without entropy = -845.98587040 energy(sigma->0) = -845.94945546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 4578
total energy-change (2. order) : 0.6545781E-03 (-0.1768253E-04)
number of electron 560.0000001 magnetization
augmentation part 41.6766954 magnetization
Broyden mixing:
rms(total) = 0.23732E-01 rms(broyden)= 0.23723E-01
rms(prec ) = 0.25052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9892
2.1348 2.8837 2.8837 2.4264 2.4264 2.2393 1.9986 1.9986 2.0007 1.6382
1.6382 1.4055 1.4055 1.0726 1.0726 0.9798 0.7813 0.7813 0.5243 0.5243
0.8675 0.8234 0.5757 0.5757 0.0670 0.0670 0.1578 0.1578 0.5705 0.5705
0.4857 0.4857 0.4947 0.0760 0.0760 0.1993 0.1993 0.3682 0.3682 0.2787
0.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78156.57777961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08024323
PAW double counting = 82175.42995099 -81778.77955675
entropy T*S EENTRO = 0.06096752
eigenvalues EBANDS = -5183.73614194
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93059342 eV
energy without entropy = -845.99156094 energy(sigma->0) = -845.95091593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1068499E-03 (-0.8559552E-04)
number of electron 560.0000001 magnetization
augmentation part 41.6765455 magnetization
Broyden mixing:
rms(total) = 0.25464E-01 rms(broyden)= 0.25463E-01
rms(prec ) = 0.26823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9706
1.8100 2.9620 2.8722 2.4505 2.4505 2.0102 2.0102 2.2031 1.9191 1.7467
1.7467 1.3261 1.3261 0.9732 0.9732 0.9162 0.9162 0.5445 0.5445 0.8547
0.8214 0.8214 0.5865 0.5865 0.0755 0.0755 0.1674 0.1674 0.6056 0.6056
0.3833 0.3833 0.4850 0.4850 0.0420 0.0915 0.2118 0.2118 0.2111 0.4948
0.3131 0.3854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78156.71360296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08104846
PAW double counting = 82175.85687370 -81779.20681637
entropy T*S EENTRO = 0.06118203
eigenvalues EBANDS = -5183.60110828
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93070027 eV
energy without entropy = -845.99188230 energy(sigma->0) = -845.95109428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4437553E-04 (-0.1181465E-05)
number of electron 560.0000001 magnetization
augmentation part 41.6765269 magnetization
Broyden mixing:
rms(total) = 0.25813E-01 rms(broyden)= 0.25813E-01
rms(prec ) = 0.27138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9567
1.5085 2.8148 2.8148 2.4959 2.4959 2.0720 2.0720 2.2120 1.8276 1.7895
1.7895 1.3948 1.3948 1.0800 1.0800 0.8466 0.8466 0.4723 0.4723 0.1288
0.8338 0.7641 0.7641 0.5963 0.5963 0.6675 0.6675 0.0357 0.4173 0.4173
0.1642 0.1642 0.0703 0.0703 0.2499 0.2499 0.5097 0.5097 0.2362 0.2362
0.2831 0.4820 0.5412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78156.71711137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08128980
PAW double counting = 82176.11847008 -81779.46852021
entropy T*S EENTRO = 0.06078132
eigenvalues EBANDS = -5183.59737740
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93074465 eV
energy without entropy = -845.99152597 energy(sigma->0) = -845.95100509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8085015E-04 (-0.1148305E-06)
number of electron 560.0000001 magnetization
augmentation part 41.6765166 magnetization
Broyden mixing:
rms(total) = 0.26012E-01 rms(broyden)= 0.26012E-01
rms(prec ) = 0.27290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9599
1.2961 1.2961 2.7811 2.7811 1.9967 1.9967 2.4960 2.4960 2.2260 1.8414
1.8235 1.8235 1.4291 1.4291 0.2938 0.2938 0.9290 0.9290 0.9814 0.9814
0.8538 0.8538 0.6159 0.6159 0.5176 0.5176 0.6690 0.6690 0.0556 0.1934
0.1934 0.4892 0.4892 0.0892 0.0892 0.3631 0.3631 0.1891 0.1891 0.2544
0.2544 0.5506 0.5506 0.4895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78156.75000625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08144501
PAW double counting = 82176.43758671 -81779.78765504
entropy T*S EENTRO = 0.06018756
eigenvalues EBANDS = -5183.56410662
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93082550 eV
energy without entropy = -845.99101306 energy(sigma->0) = -845.95088802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) :-0.2767725E-03 ( 0.9866711E-06)
number of electron 560.0000001 magnetization
augmentation part 41.6764990 magnetization
Broyden mixing:
rms(total) = 0.26690E-01 rms(broyden)= 0.26689E-01
rms(prec ) = 0.27844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9637
2.1079 2.1079 2.6924 2.6924 2.5626 2.2994 1.9648 1.9648 1.7669 1.7669
0.8852 1.6540 1.1929 1.1929 1.2434 0.9605 0.9605 0.9907 0.5971 0.5971
0.1383 0.3913 0.3913 0.5519 0.5519 0.0475 0.0467 0.0467 0.0883 0.1651
0.1651 0.3195 0.3195 0.2322 0.2322 0.6346 0.5859 0.4699 0.4699 0.5012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78156.86027951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08166184
PAW double counting = 82176.94558208 -81780.29574320
entropy T*S EENTRO = 0.05823527
eigenvalues EBANDS = -5183.45228188
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93110227 eV
energy without entropy = -845.98933754 energy(sigma->0) = -845.95051403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 3903
total energy-change (2. order) :-0.3240927E-03 (-0.9850610E-05)
number of electron 560.0000001 magnetization
augmentation part 41.6765570 magnetization
Broyden mixing:
rms(total) = 0.27817E-01 rms(broyden)= 0.27816E-01
rms(prec ) = 0.28926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9678
2.9996 2.1542 2.1542 2.6185 2.4685 1.1306 2.2985 1.9988 1.9988 1.7802
1.7802 1.5221 1.3509 1.3509 1.0997 1.0997 0.9999 0.9999 0.5822 0.5822
0.0870 0.0870 0.4149 0.4149 0.0304 0.0304 0.1896 0.1896 0.1095 0.1991
0.1991 0.3002 0.3002 0.5879 0.5879 0.5879 0.5879 0.4494 0.4494 0.4532
0.4532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78157.02768002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08110207
PAW double counting = 82175.56186872 -81778.91175209
entropy T*S EENTRO = 0.05613447
eigenvalues EBANDS = -5183.28282264
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93142636 eV
energy without entropy = -845.98756083 energy(sigma->0) = -845.95013785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 2931
total energy-change (2. order) :-0.1055029E-03 (-0.1740634E-04)
number of electron 560.0000001 magnetization
augmentation part 41.6767455 magnetization
Broyden mixing:
rms(total) = 0.27750E-01 rms(broyden)= 0.27750E-01
rms(prec ) = 0.28860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9637
2.4329 2.4329 3.0027 2.6291 2.4670 2.3242 1.0364 1.9766 1.9766 1.7584
1.7584 1.3609 1.3609 1.2803 1.1417 1.1417 1.0736 1.0736 0.6023 0.6023
0.1007 0.1007 0.4579 0.4579 0.2797 0.2797 0.5419 0.5419 0.6040 0.6040
0.5092 0.4712 0.4712 0.3441 0.3441 0.0392 0.0392 0.2338 0.2338 0.1039
0.1039 0.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78157.02612977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08022626
PAW double counting = 82174.68021573 -81778.03003503
entropy T*S EENTRO = 0.05575510
eigenvalues EBANDS = -5183.28328729
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93153186 eV
energy without entropy = -845.98728697 energy(sigma->0) = -845.95011690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.8670785E-04 ( 0.2300954E-07)
number of electron 560.0000001 magnetization
augmentation part 41.6767318 magnetization
Broyden mixing:
rms(total) = 0.27952E-01 rms(broyden)= 0.27952E-01
rms(prec ) = 0.29059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9961
3.0926 3.0926 2.9533 2.6656 2.4482 2.3268 1.9800 1.9800 1.7518 1.7518
0.5423 1.4372 1.4372 0.9441 0.9441 1.1913 1.1913 1.1059 1.0336 1.0336
0.1545 0.5467 0.5467 0.3919 0.3919 0.0453 0.6438 0.6438 0.5771 0.5771
0.0760 0.0760 0.5044 0.5044 0.0716 0.1018 0.2878 0.2878 0.4089 0.4089
0.2336 0.2336 0.2136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78157.05923923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08026917
PAW double counting = 82174.82031131 -81778.17030367
entropy T*S EENTRO = 0.05537013
eigenvalues EBANDS = -5183.24974943
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93161857 eV
energy without entropy = -845.98698870 energy(sigma->0) = -845.95007528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) : 0.5251938E-04 (-0.2077807E-05)
number of electron 560.0000001 magnetization
augmentation part 41.6767281 magnetization
Broyden mixing:
rms(total) = 0.27127E-01 rms(broyden)= 0.27127E-01
rms(prec ) = 0.28233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9887
3.2161 3.2161 2.9330 2.7102 2.5632 2.3298 1.9670 1.9670 1.7545 1.7545
1.4224 1.4224 0.9496 0.9496 0.4182 0.4182 1.2012 1.2012 1.1212 1.0279
1.0279 0.5448 0.5448 0.4289 0.4289 0.0990 0.6550 0.6550 0.5698 0.5698
0.0112 0.0577 0.0577 0.3155 0.3155 0.1005 0.1705 0.1705 0.1885 0.1885
0.5036 0.5036 0.4269 0.4269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78157.03584537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08031625
PAW double counting = 82174.83030310 -81778.18027712
entropy T*S EENTRO = 0.05562854
eigenvalues EBANDS = -5183.27341458
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93156605 eV
energy without entropy = -845.98719459 energy(sigma->0) = -845.95010890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1689
total energy-change (2. order) :-0.5977905E-05 (-0.1730949E-06)
number of electron 560.0000001 magnetization
augmentation part 41.6767281 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.87455214
-Hartree energ DENC = -78157.03888994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08029616
PAW double counting = 82174.78095886 -81778.13096084
entropy T*S EENTRO = 0.05558260
eigenvalues EBANDS = -5183.27028200
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93157203 eV
energy without entropy = -845.98715463 energy(sigma->0) = -845.95009956
--------------------------------------------------------------------------------------------------------
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 -90.1028 2 -90.1762 3 -89.9462 4 -89.9895 5 -89.7681
6 -90.1777 7 -90.0273 8 -89.9782 9 -90.1179 10 -89.5714
11 -89.9594 12 -90.1788 13 -90.1623 14 -89.9822 15 -90.2561
16 -90.1549 17 -90.8970 18 -90.0046 19 -90.1315 20 -90.1470
21 -90.1665 22 -90.0427 23 -90.0476 24 -90.3357 25 -89.9832
26 -90.3028 27 -90.1388 28 -90.9683 29 -90.5103 30 -90.2857
31 -90.4877 32 -75.4823 33 -76.0855 34 -76.0565 35 -75.7356
36 -76.5122 37 -75.8604 38 -76.0490 39 -75.4638 40 -76.0477
41 -75.9829 42 -76.0484 43 -75.3840 44 -76.0208 45 -76.0775
46 -76.0253 47 -76.4537 48 -75.5331 49 -75.7212 50 -76.0052
51 -75.7795 52 -76.4902 53 -75.9708 54 -76.0627 55 -75.9304
56 -76.0263 57 -76.0218 58 -76.0194 59 -76.0595 60 -75.9428
61 -75.9020 62 -76.2701 63 -75.5315 64 -76.2690 65 -76.0421
66 -76.6451 67 -76.5633 68 -76.2006 69 -76.0098 70 -76.3397
71 -76.0524 72 -76.0881 73 -76.0343 74 -76.2617 75 -76.0986
76 -76.4299 77 -76.1268 78 -76.0438 79 -75.5669 80 -75.8715
81 -75.9939 82 -76.2265 83 -76.5561 84 -76.0099 85 -76.0515
86 -76.6565 87 -76.0139 88 -76.2873 89 -76.0054 90 -76.2118
91 -76.0032 92 -75.6947 93 -76.0253 94 -75.4844 95 -76.0485
96 -76.1822 97 -76.0725 98 -76.1074 99 -75.6243 100 -75.3469
101 -77.6132 102 -39.0017 103 -40.7571 104 -39.0472 105 -40.7322
106 -39.0188 107 -40.7944 108 -39.0535 109 -40.7936 110 -40.1179
111 -40.0735 112 -40.3559 113 -39.9702 114 -39.7197 115 -39.6269
116 -40.9883 117 -40.7348
E-fermi : -2.0269 XC(G=0): -6.1309 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.5293 2.00000
2 -22.1184 2.00000
3 -21.7027 2.00000
4 -21.5363 2.00000
5 -21.5005 2.00000
6 -21.3992 2.00000
7 -21.3915 2.00000
8 -21.3701 2.00000
9 -21.3209 2.00000
10 -21.3136 2.00000
11 -21.3003 2.00000
12 -21.2464 2.00000
13 -21.2200 2.00000
14 -21.1620 2.00000
15 -21.0364 2.00000
16 -20.9091 2.00000
17 -20.8419 2.00000
18 -20.8311 2.00000
19 -20.8225 2.00000
20 -20.8209 2.00000
21 -20.8084 2.00000
22 -20.8011 2.00000
23 -20.7262 2.00000
24 -20.6473 2.00000
25 -20.4995 2.00000
26 -20.4702 2.00000
27 -20.3763 2.00000
28 -20.3646 2.00000
29 -20.3631 2.00000
30 -20.3267 2.00000
31 -20.3187 2.00000
32 -20.2814 2.00000
33 -20.2150 2.00000
34 -20.1631 2.00000
35 -20.1530 2.00000
36 -20.1226 2.00000
37 -20.0537 2.00000
38 -20.0063 2.00000
39 -19.9966 2.00000
40 -19.9543 2.00000
41 -19.9000 2.00000
42 -19.8594 2.00000
43 -19.8316 2.00000
44 -19.8007 2.00000
45 -19.7818 2.00000
46 -19.7577 2.00000
47 -19.7507 2.00000
48 -19.7468 2.00000
49 -19.7329 2.00000
50 -19.7263 2.00000
51 -19.7203 2.00000
52 -19.7071 2.00000
53 -19.7034 2.00000
54 -19.6934 2.00000
55 -19.6862 2.00000
56 -19.6774 2.00000
57 -19.6628 2.00000
58 -19.6492 2.00000
59 -19.6403 2.00000
60 -19.6312 2.00000
61 -19.6280 2.00000
62 -19.6171 2.00000
63 -19.6022 2.00000
64 -19.5901 2.00000
65 -19.5765 2.00000
66 -19.5101 2.00000
67 -19.4827 2.00000
68 -19.3580 2.00000
69 -19.2271 2.00000
70 -18.9760 2.00000
71 -11.5281 2.00000
72 -11.0875 2.00000
73 -10.9058 2.00000
74 -10.8110 2.00000
75 -10.7522 2.00000
76 -10.7300 2.00000
77 -10.7048 2.00000
78 -10.6613 2.00000
79 -10.5811 2.00000
80 -10.5344 2.00000
81 -10.2959 2.00000
82 -10.1576 2.00000
83 -10.0276 2.00000
84 -10.0051 2.00000
85 -9.8037 2.00000
86 -9.7431 2.00000
87 -9.7087 2.00000
88 -9.6833 2.00000
89 -9.6429 2.00000
90 -9.6073 2.00000
91 -9.5198 2.00000
92 -9.3478 2.00000
93 -9.2331 2.00000
94 -8.9587 2.00000
95 -8.8834 2.00000
96 -8.8520 2.00000
97 -8.7977 2.00000
98 -8.7757 2.00000
99 -8.6703 2.00000
100 -8.5881 2.00000
101 -8.5725 2.00000
102 -8.5408 2.00000
103 -8.4629 2.00000
104 -8.2566 2.00000
105 -8.2195 2.00000
106 -8.1773 2.00000
107 -8.0907 2.00000
108 -8.0841 2.00000
109 -8.0433 2.00000
110 -8.0372 2.00000
111 -7.9959 2.00000
112 -7.9448 2.00000
113 -7.9315 2.00000
114 -7.8789 2.00000
115 -7.8651 2.00000
116 -7.8446 2.00000
117 -7.8205 2.00000
118 -7.7774 2.00000
119 -7.7524 2.00000
120 -7.7424 2.00000
121 -7.7033 2.00000
122 -7.6249 2.00000
123 -7.6041 2.00000
124 -7.5812 2.00000
125 -7.5782 2.00000
126 -7.5422 2.00000
127 -7.5265 2.00000
128 -7.5038 2.00000
129 -7.4849 2.00000
130 -7.4089 2.00000
131 -7.3846 2.00000
132 -7.3688 2.00000
133 -7.3616 2.00000
134 -7.3091 2.00000
135 -7.2406 2.00000
136 -7.1806 2.00000
137 -7.0777 2.00000
138 -6.8974 2.00000
139 -6.8329 2.00000
140 -6.7641 2.00000
141 -6.6357 2.00000
142 -6.3530 2.00000
143 -6.2584 2.00000
144 -5.9183 2.00000
145 -5.7979 2.00000
146 -5.7187 2.00000
147 -5.6776 2.00000
148 -5.5523 2.00000
149 -5.4673 2.00000
150 -5.4380 2.00000
151 -5.4185 2.00000
152 -5.3918 2.00000
153 -5.3820 2.00000
154 -5.3485 2.00000
155 -5.3254 2.00000
156 -5.3099 2.00000
157 -5.2825 2.00000
158 -5.2751 2.00000
159 -5.2120 2.00000
160 -5.1831 2.00000
161 -5.1778 2.00000
162 -5.1656 2.00000
163 -5.1509 2.00000
164 -5.1009 2.00000
165 -5.0784 2.00000
166 -5.0525 2.00000
167 -5.0307 2.00000
168 -4.9714 2.00000
169 -4.9655 2.00000
170 -4.9330 2.00000
171 -4.9126 2.00000
172 -4.8623 2.00000
173 -4.8509 2.00000
174 -4.8278 2.00000
175 -4.7809 2.00000
176 -4.7696 2.00000
177 -4.7655 2.00000
178 -4.7301 2.00000
179 -4.7195 2.00000
180 -4.6837 2.00000
181 -4.6607 2.00000
182 -4.6459 2.00000
183 -4.6165 2.00000
184 -4.6001 2.00000
185 -4.5844 2.00000
186 -4.5714 2.00000
187 -4.5637 2.00000
188 -4.5349 2.00000
189 -4.5152 2.00000
190 -4.4928 2.00000
191 -4.4625 2.00000
192 -4.4532 2.00000
193 -4.4195 2.00000
194 -4.4093 2.00000
195 -4.3891 2.00000
196 -4.3463 2.00000
197 -4.3278 2.00000
198 -4.3093 2.00000
199 -4.2847 2.00000
200 -4.2408 2.00000
201 -4.2117 2.00000
202 -4.1626 2.00000
203 -4.1618 2.00000
204 -4.1589 2.00000
205 -4.1380 2.00000
206 -4.1238 2.00000
207 -4.0863 2.00000
208 -4.0798 2.00000
209 -4.0650 2.00000
210 -4.0119 2.00000
211 -3.9943 2.00000
212 -3.9870 2.00000
213 -3.9367 2.00000
214 -3.8961 2.00000
215 -3.8753 2.00000
216 -3.8598 2.00000
217 -3.8508 2.00000
218 -3.8234 2.00000
219 -3.7800 2.00000
220 -3.7570 2.00000
221 -3.7375 2.00000
222 -3.7298 2.00000
223 -3.6918 2.00000
224 -3.6663 2.00000
225 -3.6464 2.00000
226 -3.6297 2.00000
227 -3.6123 2.00000
228 -3.5987 2.00000
229 -3.5883 2.00000
230 -3.5565 2.00000
231 -3.5171 2.00000
232 -3.4673 2.00000
233 -3.4586 2.00000
234 -3.4561 2.00000
235 -3.4452 2.00000
236 -3.4284 2.00000
237 -3.4040 2.00000
238 -3.3939 2.00000
239 -3.3855 2.00000
240 -3.3460 2.00000
241 -3.3400 2.00000
242 -3.3279 2.00000
243 -3.2832 2.00000
244 -3.2255 2.00000
245 -3.2073 2.00000
246 -3.2006 2.00000
247 -3.1739 2.00000
248 -3.1687 2.00000
249 -3.1335 2.00000
250 -3.1137 2.00000
251 -3.0768 2.00000
252 -3.0614 2.00000
253 -3.0426 2.00000
254 -3.0274 2.00000
255 -3.0102 2.00000
256 -3.0044 2.00000
257 -2.9923 2.00000
258 -2.9616 2.00000
259 -2.9399 2.00000
260 -2.9325 2.00000
261 -2.9153 2.00000
262 -2.8821 2.00000
263 -2.8541 2.00000
264 -2.8292 2.00000
265 -2.7916 2.00000
266 -2.7676 2.00000
267 -2.7106 2.00001
268 -2.7019 2.00002
269 -2.6556 2.00008
270 -2.6301 2.00017
271 -2.6149 2.00026
272 -2.5920 2.00048
273 -2.5397 2.00173
274 -2.5304 2.00214
275 -2.4945 2.00463
276 -2.4429 2.01223
277 -2.3478 2.04569
278 -2.2244 2.04756
279 -2.2067 2.02258
280 -2.1381 1.79886
281 2.7315 -0.00000
282 3.0679 -0.00000
283 3.5758 0.00000
284 3.9564 0.00000
285 4.3214 0.00000
286 4.3440 0.00000
287 4.5282 0.00000
288 4.6503 0.00000
289 4.7399 0.00000
290 4.9050 0.00000
291 5.0167 0.00000
292 5.0469 0.00000
293 5.0986 0.00000
294 5.2586 0.00000
295 5.2719 0.00000
296 5.3437 0.00000
297 5.4126 0.00000
298 5.4420 0.00000
299 5.5044 0.00000
300 5.6306 0.00000
301 5.6341 0.00000
302 5.7156 0.00000
303 5.7999 0.00000
304 5.8927 0.00000
305 5.9173 0.00000
306 5.9579 0.00000
307 6.0138 0.00000
308 6.0682 0.00000
309 6.1408 0.00000
310 6.2055 0.00000
311 6.2094 0.00000
312 6.2388 0.00000
313 6.3542 0.00000
314 6.3907 0.00000
315 6.4226 0.00000
316 6.4633 0.00000
317 6.4760 0.00000
318 6.5359 0.00000
319 6.5521 0.00000
320 6.5852 0.00000
321 6.6220 0.00000
322 6.6279 0.00000
323 6.6333 0.00000
324 6.6976 0.00000
325 6.7105 0.00000
326 6.7256 0.00000
327 6.7811 0.00000
328 6.8230 0.00000
329 6.8456 0.00000
330 6.8719 0.00000
331 6.9188 0.00000
332 6.9408 0.00000
333 6.9486 0.00000
334 6.9926 0.00000
335 7.0410 0.00000
336 7.0682 0.00000
337 7.0942 0.00000
338 7.1033 0.00000
339 7.1148 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.5291 2.00000
2 -22.1026 2.00000
3 -21.6260 2.00000
4 -21.5939 2.00000
5 -21.5453 2.00000
6 -21.4815 2.00000
7 -21.3866 2.00000
8 -21.3151 2.00000
9 -21.3085 2.00000
10 -21.2798 2.00000
11 -21.2577 2.00000
12 -21.2252 2.00000
13 -21.1993 2.00000
14 -21.1453 2.00000
15 -21.1393 2.00000
16 -21.0937 2.00000
17 -20.9624 2.00000
18 -20.8717 2.00000
19 -20.8319 2.00000
20 -20.7932 2.00000
21 -20.7839 2.00000
22 -20.6783 2.00000
23 -20.5960 2.00000
24 -20.5615 2.00000
25 -20.5162 2.00000
26 -20.4526 2.00000
27 -20.4349 2.00000
28 -20.4184 2.00000
29 -20.3538 2.00000
30 -20.2997 2.00000
31 -20.2479 2.00000
32 -20.2429 2.00000
33 -20.2072 2.00000
34 -20.1999 2.00000
35 -20.1438 2.00000
36 -20.0861 2.00000
37 -20.0282 2.00000
38 -20.0157 2.00000
39 -19.9584 2.00000
40 -19.9202 2.00000
41 -19.8926 2.00000
42 -19.8877 2.00000
43 -19.8468 2.00000
44 -19.8090 2.00000
45 -19.7883 2.00000
46 -19.7668 2.00000
47 -19.7550 2.00000
48 -19.7485 2.00000
49 -19.7456 2.00000
50 -19.7295 2.00000
51 -19.7206 2.00000
52 -19.7161 2.00000
53 -19.7071 2.00000
54 -19.6979 2.00000
55 -19.6911 2.00000
56 -19.6851 2.00000
57 -19.6786 2.00000
58 -19.6725 2.00000
59 -19.6548 2.00000
60 -19.6509 2.00000
61 -19.6338 2.00000
62 -19.6225 2.00000
63 -19.6007 2.00000
64 -19.5950 2.00000
65 -19.5673 2.00000
66 -19.5114 2.00000
67 -19.4812 2.00000
68 -19.3582 2.00000
69 -19.2298 2.00000
70 -18.9822 2.00000
71 -11.3025 2.00000
72 -11.1926 2.00000
73 -10.9700 2.00000
74 -10.8513 2.00000
75 -10.7993 2.00000
76 -10.6877 2.00000
77 -10.5724 2.00000
78 -10.5397 2.00000
79 -10.4980 2.00000
80 -10.4341 2.00000
81 -10.3948 2.00000
82 -10.3484 2.00000
83 -10.2853 2.00000
84 -10.1300 2.00000
85 -10.0968 2.00000
86 -9.8226 2.00000
87 -9.7901 2.00000
88 -9.6098 2.00000
89 -9.4001 2.00000
90 -9.3003 2.00000
91 -9.2094 2.00000
92 -9.1876 2.00000
93 -9.0223 2.00000
94 -9.0018 2.00000
95 -8.9810 2.00000
96 -8.9455 2.00000
97 -8.8932 2.00000
98 -8.8722 2.00000
99 -8.7971 2.00000
100 -8.7602 2.00000
101 -8.6700 2.00000
102 -8.5017 2.00000
103 -8.3453 2.00000
104 -8.3080 2.00000
105 -8.2546 2.00000
106 -8.1977 2.00000
107 -8.1209 2.00000
108 -8.0864 2.00000
109 -8.0574 2.00000
110 -8.0458 2.00000
111 -7.9640 2.00000
112 -7.9369 2.00000
113 -7.9075 2.00000
114 -7.8899 2.00000
115 -7.8731 2.00000
116 -7.7996 2.00000
117 -7.7854 2.00000
118 -7.7593 2.00000
119 -7.7218 2.00000
120 -7.6921 2.00000
121 -7.6556 2.00000
122 -7.6205 2.00000
123 -7.6038 2.00000
124 -7.5965 2.00000
125 -7.5653 2.00000
126 -7.5210 2.00000
127 -7.5035 2.00000
128 -7.4940 2.00000
129 -7.4592 2.00000
130 -7.4339 2.00000
131 -7.4115 2.00000
132 -7.3766 2.00000
133 -7.3673 2.00000
134 -7.3362 2.00000
135 -7.2962 2.00000
136 -7.2192 2.00000
137 -7.1551 2.00000
138 -6.8969 2.00000
139 -6.8177 2.00000
140 -6.7382 2.00000
141 -6.6093 2.00000
142 -6.3623 2.00000
143 -6.2931 2.00000
144 -5.8340 2.00000
145 -5.7766 2.00000
146 -5.7447 2.00000
147 -5.7002 2.00000
148 -5.5366 2.00000
149 -5.5147 2.00000
150 -5.4483 2.00000
151 -5.4118 2.00000
152 -5.3939 2.00000
153 -5.3663 2.00000
154 -5.3564 2.00000
155 -5.3265 2.00000
156 -5.2747 2.00000
157 -5.2618 2.00000
158 -5.2219 2.00000
159 -5.1986 2.00000
160 -5.1896 2.00000
161 -5.1499 2.00000
162 -5.1396 2.00000
163 -5.1193 2.00000
164 -5.0701 2.00000
165 -5.0570 2.00000
166 -5.0478 2.00000
167 -5.0138 2.00000
168 -4.9843 2.00000
169 -4.9676 2.00000
170 -4.9570 2.00000
171 -4.9428 2.00000
172 -4.9302 2.00000
173 -4.8962 2.00000
174 -4.8775 2.00000
175 -4.8239 2.00000
176 -4.7934 2.00000
177 -4.7825 2.00000
178 -4.7177 2.00000
179 -4.7010 2.00000
180 -4.6820 2.00000
181 -4.6711 2.00000
182 -4.6533 2.00000
183 -4.6442 2.00000
184 -4.6178 2.00000
185 -4.5960 2.00000
186 -4.5841 2.00000
187 -4.5651 2.00000
188 -4.5463 2.00000
189 -4.5158 2.00000
190 -4.4941 2.00000
191 -4.4585 2.00000
192 -4.4454 2.00000
193 -4.4331 2.00000
194 -4.3679 2.00000
195 -4.3604 2.00000
196 -4.3236 2.00000
197 -4.3042 2.00000
198 -4.2663 2.00000
199 -4.2456 2.00000
200 -4.2040 2.00000
201 -4.1842 2.00000
202 -4.1547 2.00000
203 -4.1408 2.00000
204 -4.1249 2.00000
205 -4.0999 2.00000
206 -4.0613 2.00000
207 -4.0465 2.00000
208 -4.0429 2.00000
209 -4.0210 2.00000
210 -3.9881 2.00000
211 -3.9781 2.00000
212 -3.9768 2.00000
213 -3.9410 2.00000
214 -3.9108 2.00000
215 -3.9023 2.00000
216 -3.8916 2.00000
217 -3.8535 2.00000
218 -3.8421 2.00000
219 -3.8278 2.00000
220 -3.8189 2.00000
221 -3.7773 2.00000
222 -3.7623 2.00000
223 -3.7341 2.00000
224 -3.7119 2.00000
225 -3.6890 2.00000
226 -3.6492 2.00000
227 -3.6334 2.00000
228 -3.6211 2.00000
229 -3.5935 2.00000
230 -3.5701 2.00000
231 -3.5361 2.00000
232 -3.5188 2.00000
233 -3.5079 2.00000
234 -3.4779 2.00000
235 -3.4576 2.00000
236 -3.4462 2.00000
237 -3.4187 2.00000
238 -3.3865 2.00000
239 -3.3796 2.00000
240 -3.3320 2.00000
241 -3.3094 2.00000
242 -3.2906 2.00000
243 -3.2598 2.00000
244 -3.2252 2.00000
245 -3.1874 2.00000
246 -3.1719 2.00000
247 -3.1592 2.00000
248 -3.1256 2.00000
249 -3.1056 2.00000
250 -3.0970 2.00000
251 -3.0694 2.00000
252 -3.0581 2.00000
253 -3.0475 2.00000
254 -3.0373 2.00000
255 -3.0080 2.00000
256 -2.9949 2.00000
257 -2.9820 2.00000
258 -2.9608 2.00000
259 -2.9338 2.00000
260 -2.9202 2.00000
261 -2.8868 2.00000
262 -2.8671 2.00000
263 -2.8512 2.00000
264 -2.8185 2.00000
265 -2.7552 2.00000
266 -2.7485 2.00000
267 -2.7329 2.00001
268 -2.7084 2.00002
269 -2.6642 2.00006
270 -2.6508 2.00009
271 -2.6151 2.00026
272 -2.5950 2.00044
273 -2.5844 2.00058
274 -2.5591 2.00109
275 -2.5015 2.00401
276 -2.4848 2.00563
277 -2.3321 2.05294
278 -2.2461 2.06490
279 -2.2133 2.03322
280 -2.1371 1.79393
281 3.0231 -0.00000
282 3.4555 0.00000
283 3.5663 0.00000
284 3.6399 0.00000
285 4.0811 0.00000
286 4.2244 0.00000
287 4.5053 0.00000
288 4.6075 0.00000
289 4.6695 0.00000
290 4.7582 0.00000
291 4.8740 0.00000
292 4.9115 0.00000
293 5.1001 0.00000
294 5.1412 0.00000
295 5.2239 0.00000
296 5.3901 0.00000
297 5.4856 0.00000
298 5.5570 0.00000
299 5.6039 0.00000
300 5.7024 0.00000
301 5.7701 0.00000
302 5.8016 0.00000
303 5.8401 0.00000
304 5.8581 0.00000
305 5.9652 0.00000
306 6.0093 0.00000
307 6.1002 0.00000
308 6.1102 0.00000
309 6.1403 0.00000
310 6.1666 0.00000
311 6.2061 0.00000
312 6.2493 0.00000
313 6.2855 0.00000
314 6.3199 0.00000
315 6.3971 0.00000
316 6.4828 0.00000
317 6.5073 0.00000
318 6.5558 0.00000
319 6.5911 0.00000
320 6.5939 0.00000
321 6.6372 0.00000
322 6.6639 0.00000
323 6.6964 0.00000
324 6.7298 0.00000
325 6.7712 0.00000
326 6.8208 0.00000
327 6.8279 0.00000
328 6.8551 0.00000
329 6.8718 0.00000
330 6.9009 0.00000
331 6.9217 0.00000
332 6.9381 0.00000
333 6.9523 0.00000
334 6.9780 0.00000
335 7.0000 0.00000
336 7.0196 0.00000
337 7.0567 0.00000
338 7.0843 0.00000
339 7.1036 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.5293 2.00000
2 -22.1078 2.00000
3 -21.6166 2.00000
4 -21.5835 2.00000
5 -21.5247 2.00000
6 -21.4541 2.00000
7 -21.4239 2.00000
8 -21.3257 2.00000
9 -21.2878 2.00000
10 -21.2725 2.00000
11 -21.2464 2.00000
12 -21.2147 2.00000
13 -21.2000 2.00000
14 -21.1915 2.00000
15 -21.1656 2.00000
16 -21.1083 2.00000
17 -20.9764 2.00000
18 -20.9630 2.00000
19 -20.8381 2.00000
20 -20.8109 2.00000
21 -20.6944 2.00000
22 -20.5871 2.00000
23 -20.5561 2.00000
24 -20.5106 2.00000
25 -20.4827 2.00000
26 -20.4647 2.00000
27 -20.4473 2.00000
28 -20.4409 2.00000
29 -20.3970 2.00000
30 -20.3257 2.00000
31 -20.2663 2.00000
32 -20.2564 2.00000
33 -20.2388 2.00000
34 -20.2304 2.00000
35 -20.1514 2.00000
36 -20.0818 2.00000
37 -20.0169 2.00000
38 -19.9869 2.00000
39 -19.9672 2.00000
40 -19.9300 2.00000
41 -19.8809 2.00000
42 -19.8748 2.00000
43 -19.8310 2.00000
44 -19.8269 2.00000
45 -19.7844 2.00000
46 -19.7750 2.00000
47 -19.7542 2.00000
48 -19.7373 2.00000
49 -19.7336 2.00000
50 -19.7244 2.00000
51 -19.7145 2.00000
52 -19.7075 2.00000
53 -19.6971 2.00000
54 -19.6879 2.00000
55 -19.6854 2.00000
56 -19.6728 2.00000
57 -19.6711 2.00000
58 -19.6669 2.00000
59 -19.6539 2.00000
60 -19.6428 2.00000
61 -19.6377 2.00000
62 -19.6326 2.00000
63 -19.6008 2.00000
64 -19.5840 2.00000
65 -19.5528 2.00000
66 -19.5315 2.00000
67 -19.5239 2.00000
68 -19.4127 2.00000
69 -19.2131 2.00000
70 -18.9759 2.00000
71 -11.3215 2.00000
72 -11.2552 2.00000
73 -11.0256 2.00000
74 -10.9070 2.00000
75 -10.7196 2.00000
76 -10.5943 2.00000
77 -10.5344 2.00000
78 -10.4476 2.00000
79 -10.4326 2.00000
80 -10.4013 2.00000
81 -10.3856 2.00000
82 -10.3234 2.00000
83 -10.2911 2.00000
84 -10.2614 2.00000
85 -9.9752 2.00000
86 -9.9516 2.00000
87 -9.9422 2.00000
88 -9.5853 2.00000
89 -9.5492 2.00000
90 -9.1440 2.00000
91 -9.1195 2.00000
92 -9.0872 2.00000
93 -9.0750 2.00000
94 -9.0403 2.00000
95 -9.0139 2.00000
96 -8.9576 2.00000
97 -8.8870 2.00000
98 -8.8501 2.00000
99 -8.7151 2.00000
100 -8.6218 2.00000
101 -8.5129 2.00000
102 -8.4962 2.00000
103 -8.4664 2.00000
104 -8.4287 2.00000
105 -8.3222 2.00000
106 -8.2652 2.00000
107 -8.2285 2.00000
108 -8.1309 2.00000
109 -8.1142 2.00000
110 -8.0288 2.00000
111 -7.9805 2.00000
112 -7.9669 2.00000
113 -7.9038 2.00000
114 -7.8742 2.00000
115 -7.8442 2.00000
116 -7.8301 2.00000
117 -7.7836 2.00000
118 -7.7532 2.00000
119 -7.7249 2.00000
120 -7.6886 2.00000
121 -7.6728 2.00000
122 -7.6376 2.00000
123 -7.5907 2.00000
124 -7.5840 2.00000
125 -7.5350 2.00000
126 -7.5224 2.00000
127 -7.5134 2.00000
128 -7.4900 2.00000
129 -7.4543 2.00000
130 -7.4455 2.00000
131 -7.4275 2.00000
132 -7.3917 2.00000
133 -7.3455 2.00000
134 -7.3145 2.00000
135 -7.3007 2.00000
136 -7.2382 2.00000
137 -7.0883 2.00000
138 -6.8645 2.00000
139 -6.8480 2.00000
140 -6.7877 2.00000
141 -6.6493 2.00000
142 -6.3385 2.00000
143 -6.2580 2.00000
144 -5.8734 2.00000
145 -5.6962 2.00000
146 -5.6099 2.00000
147 -5.5525 2.00000
148 -5.5463 2.00000
149 -5.4867 2.00000
150 -5.4518 2.00000
151 -5.4340 2.00000
152 -5.3921 2.00000
153 -5.3711 2.00000
154 -5.3668 2.00000
155 -5.3437 2.00000
156 -5.3164 2.00000
157 -5.3039 2.00000
158 -5.2639 2.00000
159 -5.2431 2.00000
160 -5.1959 2.00000
161 -5.1221 2.00000
162 -5.1047 2.00000
163 -5.0881 2.00000
164 -5.0716 2.00000
165 -5.0488 2.00000
166 -5.0436 2.00000
167 -4.9996 2.00000
168 -4.9687 2.00000
169 -4.9634 2.00000
170 -4.9332 2.00000
171 -4.9208 2.00000
172 -4.9065 2.00000
173 -4.8711 2.00000
174 -4.8497 2.00000
175 -4.8211 2.00000
176 -4.7769 2.00000
177 -4.7680 2.00000
178 -4.7562 2.00000
179 -4.7374 2.00000
180 -4.7209 2.00000
181 -4.7158 2.00000
182 -4.6902 2.00000
183 -4.6569 2.00000
184 -4.6448 2.00000
185 -4.6085 2.00000
186 -4.6023 2.00000
187 -4.5683 2.00000
188 -4.5530 2.00000
189 -4.5151 2.00000
190 -4.4733 2.00000
191 -4.4670 2.00000
192 -4.4309 2.00000
193 -4.4207 2.00000
194 -4.4123 2.00000
195 -4.3893 2.00000
196 -4.3734 2.00000
197 -4.3188 2.00000
198 -4.3013 2.00000
199 -4.2591 2.00000
200 -4.2254 2.00000
201 -4.1870 2.00000
202 -4.1516 2.00000
203 -4.1418 2.00000
204 -4.1209 2.00000
205 -4.0879 2.00000
206 -4.0756 2.00000
207 -4.0566 2.00000
208 -4.0489 2.00000
209 -4.0069 2.00000
210 -3.9961 2.00000
211 -3.9676 2.00000
212 -3.9491 2.00000
213 -3.9348 2.00000
214 -3.9231 2.00000
215 -3.9010 2.00000
216 -3.8786 2.00000
217 -3.8675 2.00000
218 -3.8202 2.00000
219 -3.8056 2.00000
220 -3.7957 2.00000
221 -3.7827 2.00000
222 -3.7541 2.00000
223 -3.7194 2.00000
224 -3.7122 2.00000
225 -3.6832 2.00000
226 -3.6712 2.00000
227 -3.6174 2.00000
228 -3.5936 2.00000
229 -3.5849 2.00000
230 -3.5505 2.00000
231 -3.5345 2.00000
232 -3.4949 2.00000
233 -3.4797 2.00000
234 -3.4679 2.00000
235 -3.4287 2.00000
236 -3.4049 2.00000
237 -3.3811 2.00000
238 -3.3743 2.00000
239 -3.3555 2.00000
240 -3.3100 2.00000
241 -3.2696 2.00000
242 -3.2593 2.00000
243 -3.2462 2.00000
244 -3.2238 2.00000
245 -3.2057 2.00000
246 -3.1951 2.00000
247 -3.1793 2.00000
248 -3.1751 2.00000
249 -3.1451 2.00000
250 -3.1106 2.00000
251 -3.0924 2.00000
252 -3.0874 2.00000
253 -3.0664 2.00000
254 -3.0491 2.00000
255 -3.0265 2.00000
256 -2.9941 2.00000
257 -2.9818 2.00000
258 -2.9543 2.00000
259 -2.9252 2.00000
260 -2.9230 2.00000
261 -2.8998 2.00000
262 -2.8874 2.00000
263 -2.8533 2.00000
264 -2.8213 2.00000
265 -2.8049 2.00000
266 -2.8026 2.00000
267 -2.7100 2.00002
268 -2.6804 2.00004
269 -2.6653 2.00006
270 -2.6425 2.00012
271 -2.6297 2.00017
272 -2.6054 2.00034
273 -2.5863 2.00056
274 -2.5487 2.00140
275 -2.4830 2.00584
276 -2.4596 2.00910
277 -2.3541 2.04282
278 -2.2355 2.05811
279 -2.2065 2.02217
280 -2.1608 1.89764
281 3.2574 -0.00000
282 3.3050 0.00000
283 3.5414 0.00000
284 3.5593 0.00000
285 4.0073 0.00000
286 4.2352 0.00000
287 4.4574 0.00000
288 4.5952 0.00000
289 4.6233 0.00000
290 4.6611 0.00000
291 4.8773 0.00000
292 5.0305 0.00000
293 5.1240 0.00000
294 5.2083 0.00000
295 5.3671 0.00000
296 5.4104 0.00000
297 5.5101 0.00000
298 5.5677 0.00000
299 5.6310 0.00000
300 5.6469 0.00000
301 5.7605 0.00000
302 5.8097 0.00000
303 5.8247 0.00000
304 5.8490 0.00000
305 5.9064 0.00000
306 5.9207 0.00000
307 6.0086 0.00000
308 6.0856 0.00000
309 6.1286 0.00000
310 6.2107 0.00000
311 6.2384 0.00000
312 6.2774 0.00000
313 6.3069 0.00000
314 6.3998 0.00000
315 6.4252 0.00000
316 6.4488 0.00000
317 6.4806 0.00000
318 6.4970 0.00000
319 6.5246 0.00000
320 6.5782 0.00000
321 6.5871 0.00000
322 6.6387 0.00000
323 6.6760 0.00000
324 6.6997 0.00000
325 6.7438 0.00000
326 6.7909 0.00000
327 6.8063 0.00000
328 6.8509 0.00000
329 6.8765 0.00000
330 6.9170 0.00000
331 6.9380 0.00000
332 6.9737 0.00000
333 6.9952 0.00000
334 7.0143 0.00000
335 7.0385 0.00000
336 7.0907 0.00000
337 7.1143 0.00000
338 7.1353 0.00000
339 7.1626 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.5292 2.00000
2 -22.0930 2.00000
3 -21.5705 2.00000
4 -21.5235 2.00000
5 -21.4829 2.00000
6 -21.4643 2.00000
7 -21.4471 2.00000
8 -21.4049 2.00000
9 -21.4012 2.00000
10 -21.3713 2.00000
11 -21.2751 2.00000
12 -21.2694 2.00000
13 -21.1765 2.00000
14 -21.1697 2.00000
15 -21.0950 2.00000
16 -21.0393 2.00000
17 -20.9629 2.00000
18 -20.8966 2.00000
19 -20.8140 2.00000
20 -20.8064 2.00000
21 -20.7424 2.00000
22 -20.6713 2.00000
23 -20.6429 2.00000
24 -20.5781 2.00000
25 -20.5145 2.00000
26 -20.4679 2.00000
27 -20.4266 2.00000
28 -20.3348 2.00000
29 -20.3108 2.00000
30 -20.3008 2.00000
31 -20.2590 2.00000
32 -20.2048 2.00000
33 -20.1318 2.00000
34 -20.1155 2.00000
35 -20.0866 2.00000
36 -20.0647 2.00000
37 -20.0482 2.00000
38 -20.0290 2.00000
39 -20.0133 2.00000
40 -19.9797 2.00000
41 -19.9480 2.00000
42 -19.8774 2.00000
43 -19.8479 2.00000
44 -19.8044 2.00000
45 -19.7781 2.00000
46 -19.7618 2.00000
47 -19.7534 2.00000
48 -19.7446 2.00000
49 -19.7385 2.00000
50 -19.7354 2.00000
51 -19.7214 2.00000
52 -19.7055 2.00000
53 -19.7001 2.00000
54 -19.6976 2.00000
55 -19.6901 2.00000
56 -19.6835 2.00000
57 -19.6810 2.00000
58 -19.6724 2.00000
59 -19.6642 2.00000
60 -19.6571 2.00000
61 -19.6426 2.00000
62 -19.6284 2.00000
63 -19.6179 2.00000
64 -19.5847 2.00000
65 -19.5567 2.00000
66 -19.5353 2.00000
67 -19.5188 2.00000
68 -19.4135 2.00000
69 -19.2157 2.00000
70 -18.9816 2.00000
71 -11.1294 2.00000
72 -11.0246 2.00000
73 -10.9625 2.00000
74 -10.9214 2.00000
75 -10.9046 2.00000
76 -10.7240 2.00000
77 -10.7009 2.00000
78 -10.5971 2.00000
79 -10.5342 2.00000
80 -10.5328 2.00000
81 -10.4231 2.00000
82 -10.2887 2.00000
83 -10.1926 2.00000
84 -10.1214 2.00000
85 -10.0349 2.00000
86 -9.7849 2.00000
87 -9.7111 2.00000
88 -9.6092 2.00000
89 -9.5442 2.00000
90 -9.3392 2.00000
91 -9.2744 2.00000
92 -9.1915 2.00000
93 -9.0610 2.00000
94 -8.9594 2.00000
95 -8.9295 2.00000
96 -8.8992 2.00000
97 -8.7885 2.00000
98 -8.7265 2.00000
99 -8.6320 2.00000
100 -8.6165 2.00000
101 -8.5513 2.00000
102 -8.5175 2.00000
103 -8.4989 2.00000
104 -8.4779 2.00000
105 -8.3778 2.00000
106 -8.3464 2.00000
107 -8.2872 2.00000
108 -8.2627 2.00000
109 -8.1476 2.00000
110 -7.9995 2.00000
111 -7.9526 2.00000
112 -7.9490 2.00000
113 -7.9266 2.00000
114 -7.8046 2.00000
115 -7.7932 2.00000
116 -7.7501 2.00000
117 -7.7377 2.00000
118 -7.7214 2.00000
119 -7.6817 2.00000
120 -7.6588 2.00000
121 -7.6506 2.00000
122 -7.6437 2.00000
123 -7.5959 2.00000
124 -7.5843 2.00000
125 -7.5687 2.00000
126 -7.5613 2.00000
127 -7.5385 2.00000
128 -7.5004 2.00000
129 -7.4809 2.00000
130 -7.4589 2.00000
131 -7.4149 2.00000
132 -7.3933 2.00000
133 -7.3517 2.00000
134 -7.3489 2.00000
135 -7.3169 2.00000
136 -7.2482 2.00000
137 -7.1640 2.00000
138 -6.8543 2.00000
139 -6.8097 2.00000
140 -6.7750 2.00000
141 -6.6378 2.00000
142 -6.3445 2.00000
143 -6.3036 2.00000
144 -5.7849 2.00000
145 -5.6924 2.00000
146 -5.6095 2.00000
147 -5.5999 2.00000
148 -5.5481 2.00000
149 -5.4895 2.00000
150 -5.4377 2.00000
151 -5.3922 2.00000
152 -5.3779 2.00000
153 -5.3510 2.00000
154 -5.3391 2.00000
155 -5.3251 2.00000
156 -5.3026 2.00000
157 -5.2914 2.00000
158 -5.2629 2.00000
159 -5.1982 2.00000
160 -5.1725 2.00000
161 -5.1495 2.00000
162 -5.1487 2.00000
163 -5.1199 2.00000
164 -5.0888 2.00000
165 -5.0626 2.00000
166 -5.0554 2.00000
167 -5.0143 2.00000
168 -5.0094 2.00000
169 -4.9851 2.00000
170 -4.9535 2.00000
171 -4.9391 2.00000
172 -4.8905 2.00000
173 -4.8696 2.00000
174 -4.8292 2.00000
175 -4.8047 2.00000
176 -4.7928 2.00000
177 -4.7836 2.00000
178 -4.7615 2.00000
179 -4.7339 2.00000
180 -4.7237 2.00000
181 -4.7006 2.00000
182 -4.6768 2.00000
183 -4.6728 2.00000
184 -4.6439 2.00000
185 -4.6371 2.00000
186 -4.6232 2.00000
187 -4.5740 2.00000
188 -4.5632 2.00000
189 -4.5452 2.00000
190 -4.5073 2.00000
191 -4.4595 2.00000
192 -4.4542 2.00000
193 -4.4168 2.00000
194 -4.3846 2.00000
195 -4.3732 2.00000
196 -4.3345 2.00000
197 -4.2498 2.00000
198 -4.2418 2.00000
199 -4.2080 2.00000
200 -4.1921 2.00000
201 -4.1646 2.00000
202 -4.1314 2.00000
203 -4.1180 2.00000
204 -4.0932 2.00000
205 -4.0878 2.00000
206 -4.0641 2.00000
207 -4.0423 2.00000
208 -4.0341 2.00000
209 -3.9981 2.00000
210 -3.9844 2.00000
211 -3.9656 2.00000
212 -3.9532 2.00000
213 -3.9031 2.00000
214 -3.8962 2.00000
215 -3.8816 2.00000
216 -3.8672 2.00000
217 -3.8544 2.00000
218 -3.8300 2.00000
219 -3.8100 2.00000
220 -3.7962 2.00000
221 -3.7921 2.00000
222 -3.7726 2.00000
223 -3.7707 2.00000
224 -3.7359 2.00000
225 -3.7259 2.00000
226 -3.6993 2.00000
227 -3.6793 2.00000
228 -3.6533 2.00000
229 -3.6329 2.00000
230 -3.5968 2.00000
231 -3.5777 2.00000
232 -3.5312 2.00000
233 -3.5189 2.00000
234 -3.4973 2.00000
235 -3.4257 2.00000
236 -3.4079 2.00000
237 -3.4033 2.00000
238 -3.3581 2.00000
239 -3.3224 2.00000
240 -3.3092 2.00000
241 -3.2883 2.00000
242 -3.2743 2.00000
243 -3.2567 2.00000
244 -3.2297 2.00000
245 -3.2121 2.00000
246 -3.1992 2.00000
247 -3.1576 2.00000
248 -3.1513 2.00000
249 -3.0992 2.00000
250 -3.0800 2.00000
251 -3.0554 2.00000
252 -3.0396 2.00000
253 -3.0257 2.00000
254 -3.0158 2.00000
255 -3.0005 2.00000
256 -2.9769 2.00000
257 -2.9746 2.00000
258 -2.9681 2.00000
259 -2.9309 2.00000
260 -2.9089 2.00000
261 -2.9020 2.00000
262 -2.8914 2.00000
263 -2.8549 2.00000
264 -2.8251 2.00000
265 -2.7778 2.00000
266 -2.7549 2.00000
267 -2.7308 2.00001
268 -2.6985 2.00002
269 -2.6677 2.00006
270 -2.6325 2.00016
271 -2.6163 2.00025
272 -2.6044 2.00035
273 -2.5972 2.00042
274 -2.5888 2.00052
275 -2.5517 2.00131
276 -2.5171 2.00287
277 -2.3381 2.05019
278 -2.2397 2.06112
279 -2.2173 2.03884
280 -2.1646 1.91185
281 3.4575 0.00000
282 3.5378 0.00000
283 3.8726 0.00000
284 3.9356 0.00000
285 3.9680 0.00000
286 3.9918 0.00000
287 4.0204 0.00000
288 4.3412 0.00000
289 4.5767 0.00000
290 4.6604 0.00000
291 4.7218 0.00000
292 4.7848 0.00000
293 4.9866 0.00000
294 5.1082 0.00000
295 5.1689 0.00000
296 5.2654 0.00000
297 5.3253 0.00000
298 5.4387 0.00000
299 5.4768 0.00000
300 5.5757 0.00000
301 5.6582 0.00000
302 5.8185 0.00000
303 5.9101 0.00000
304 5.9502 0.00000
305 6.1052 0.00000
306 6.1381 0.00000
307 6.1762 0.00000
308 6.2392 0.00000
309 6.2692 0.00000
310 6.3301 0.00000
311 6.3781 0.00000
312 6.4135 0.00000
313 6.4343 0.00000
314 6.4817 0.00000
315 6.5059 0.00000
316 6.5417 0.00000
317 6.5638 0.00000
318 6.6044 0.00000
319 6.6281 0.00000
320 6.6417 0.00000
321 6.6763 0.00000
322 6.7186 0.00000
323 6.7356 0.00000
324 6.7690 0.00000
325 6.7872 0.00000
326 6.8334 0.00000
327 6.8622 0.00000
328 6.8808 0.00000
329 6.9037 0.00000
330 6.9423 0.00000
331 6.9726 0.00000
332 6.9843 0.00000
333 7.0018 0.00000
334 7.0170 0.00000
335 7.0392 0.00000
336 7.0571 0.00000
337 7.1064 0.00000
338 7.1222 0.00000
339 7.1545 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
19.186 26.773 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.773 37.365 -0.003 -0.002 -0.002 -0.006 -0.003 -0.003
-0.002 -0.003 4.280 -0.000 0.000 7.981 -0.000 0.000
-0.001 -0.002 -0.000 4.279 -0.000 -0.000 7.981 -0.000
-0.001 -0.002 0.000 -0.000 4.280 0.000 -0.000 7.981
-0.004 -0.006 7.981 -0.000 0.000 14.894 -0.001 0.000
-0.002 -0.003 -0.000 7.981 -0.000 -0.001 14.894 -0.001
-0.002 -0.003 0.000 -0.000 7.981 0.000 -0.001 14.894
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.195 0.005 0.075 -0.080 -0.004 -0.033
-7.077 3.881 -0.113 -0.001 -0.042 0.046 0.002 0.019
0.195 -0.113 5.979 0.059 -0.119 -1.967 -0.015 0.046
0.005 -0.001 0.059 6.441 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 57655.62303 57471.00771-68987.94481 -16.58714 343.52246 -117.21822
Hartree 67718.55128 67259.84269-56822.99860 32.08007 369.60420 -50.45674
E(xc) -2610.94410 -2609.36862 -2610.77530 0.74505 -0.20586 -0.42337
Local ************************117904.86390 4.50532 -728.16531 133.43832
n-local -802.76387 -796.68500 -782.73341 -10.16184 -3.02321 0.14065
augment 336.17243 331.18097 330.06958 -0.04528 1.28731 2.06461
Kinetic 10544.23103 10463.62331 10444.87490 -2.03174 18.96115 32.35081
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.7186727 -25.3771455 -41.0465420 8.5044390 1.9807305 -0.1039413
in kB -12.7617258 -18.2776768 -29.5634286 6.1252510 1.4266045 -0.0748629
external PRESSURE = -20.2009437 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
-----------------------------------------------------------------------------------------------
0.494E+01 0.113E+02 0.737E+02 -.448E+01 -.104E+02 -.735E+02 -.455E+00 -.794E+00 -.112E+00 0.424E-02 0.706E-02 0.627E-01
0.234E+01 0.783E+01 0.232E+03 -.249E+01 -.762E+01 -.231E+03 0.868E-01 -.261E+00 -.397E+00 -.181E-02 -.286E-02 0.558E-01
0.441E+02 0.579E+02 -.455E+03 -.438E+02 -.590E+02 0.455E+03 -.324E+00 0.988E+00 -.709E-01 0.349E-02 0.154E-01 0.225E-02
0.230E+01 -.918E+01 0.508E+03 -.264E+01 0.118E+02 -.509E+03 0.317E+00 -.267E+01 0.137E+01 0.102E-01 -.187E-01 0.166E-01
0.190E+02 -.121E+01 -.756E+02 -.160E+02 0.239E+01 0.765E+02 -.314E+01 -.718E+00 -.148E+01 0.197E-01 0.115E-01 0.616E-01
0.819E+01 0.267E+00 0.375E+03 -.799E+01 -.931E-01 -.376E+03 -.195E+00 -.163E+00 0.197E+00 -.533E-02 0.608E-03 0.480E-01
-.616E+01 0.809E+01 -.210E+03 -.122E+00 -.504E+01 0.211E+03 0.618E+01 -.308E+01 -.133E+01 -.139E-01 0.110E-01 0.439E-01
-.816E-01 -.103E+00 0.746E+02 -.721E-01 -.879E-01 -.743E+02 0.300E-01 -.200E-01 -.662E-01 -.385E-03 -.107E-01 0.705E-01
-.285E+00 0.560E+01 0.228E+03 0.165E+00 -.524E+01 -.228E+03 0.947E-01 -.356E+00 -.347E+00 -.297E-02 0.246E-03 0.566E-01
0.314E+02 -.641E+02 -.442E+03 -.318E+02 0.631E+02 0.442E+03 0.627E+00 0.105E+01 -.101E+00 0.175E-01 -.126E-01 0.321E-01
0.307E+01 -.145E+02 0.510E+03 -.332E+01 0.171E+02 -.511E+03 0.248E+00 -.262E+01 0.151E+01 0.443E-03 -.437E-02 0.112E-01
0.108E+02 0.204E+01 -.104E+03 -.102E+02 -.259E+01 0.103E+03 -.172E+00 0.325E+00 0.860E+00 0.769E-02 -.245E-02 0.478E-01
0.665E+01 -.218E+01 0.374E+03 -.659E+01 0.216E+01 -.374E+03 -.709E-01 -.232E-01 0.300E+00 -.580E-02 0.281E-02 0.370E-01
0.683E+01 0.188E+02 -.270E+03 -.579E+01 -.180E+02 0.271E+03 -.108E+01 -.844E+00 -.150E+01 -.171E-02 -.856E-02 0.412E-01
-.412E+01 -.154E+01 0.816E+02 0.419E+01 0.111E+01 -.819E+02 -.399E-01 0.399E+00 0.174E+00 -.301E-02 0.133E-02 0.592E-01
-.649E+01 0.641E+01 0.227E+03 0.652E+01 -.610E+01 -.227E+03 0.633E-01 -.314E+00 0.153E+00 0.269E-02 -.632E-02 0.549E-01
-.441E+02 0.901E+02 -.491E+03 0.413E+02 -.860E+02 0.488E+03 0.277E+01 -.417E+01 0.219E+01 -.407E-02 0.110E-01 0.121E-01
-.585E+01 -.438E+01 0.511E+03 0.545E+01 0.715E+01 -.513E+03 0.434E+00 -.278E+01 0.148E+01 0.676E-02 -.171E-01 0.137E-01
0.846E+00 -.165E+02 -.642E+02 -.146E+01 0.177E+02 0.639E+02 0.318E+00 -.377E+00 0.135E+00 -.650E-02 0.298E-04 0.590E-01
-.127E+01 0.698E+00 0.381E+03 0.132E+01 -.681E+00 -.381E+03 -.182E-01 0.280E-01 -.432E+00 -.207E-02 -.229E-02 0.458E-01
-.993E+01 -.237E+02 -.228E+03 0.127E+02 0.234E+02 0.227E+03 -.289E+01 0.336E+00 0.161E+01 0.209E-02 0.517E-02 0.425E-01
-.301E+01 -.853E+01 0.751E+02 0.283E+01 0.757E+01 -.746E+02 0.122E+00 0.904E+00 -.285E+00 -.171E-02 -.317E-02 0.598E-01
-.102E-01 0.450E+01 0.233E+03 0.416E+00 -.425E+01 -.233E+03 -.323E+00 -.204E+00 0.158E+00 0.347E-02 0.380E-03 0.562E-01
-.391E+02 -.744E+02 -.465E+03 0.343E+02 0.755E+02 0.470E+03 0.487E+01 -.109E+01 -.452E+01 -.215E-01 -.215E-01 0.153E-01
-.658E+01 -.676E+01 0.512E+03 0.605E+01 0.955E+01 -.514E+03 0.573E+00 -.277E+01 0.149E+01 0.759E-02 -.841E-02 0.170E-01
-.405E+01 0.326E+01 -.103E+03 0.295E+01 -.483E+01 0.101E+03 0.138E+01 0.888E+00 0.224E+01 -.413E-02 0.126E-02 0.528E-01
-.267E+01 -.645E+01 0.385E+03 0.246E+01 0.607E+01 -.385E+03 0.211E+00 0.380E+00 -.155E+00 0.352E-03 0.197E-02 0.312E-01
-.273E+02 0.159E+02 -.281E+03 0.244E+02 -.165E+02 0.280E+03 0.285E+01 0.620E+00 0.838E+00 0.687E-03 -.560E-02 0.360E-01
-.254E+02 0.209E+02 -.549E+03 0.289E+02 -.206E+02 0.547E+03 -.354E+01 -.254E+00 0.241E+01 -.695E-02 0.122E-01 0.905E-03
-.103E+02 0.672E+02 -.566E+03 0.758E+01 -.661E+02 0.564E+03 0.276E+01 -.110E+01 0.266E+01 -.337E-02 0.245E-01 -.157E-02
0.210E+02 -.278E+02 -.566E+03 -.145E+02 0.253E+02 0.562E+03 -.636E+01 0.272E+01 0.429E+01 0.135E-01 0.144E-01 -.185E-02
0.764E+02 -.480E+02 0.903E+03 -.962E+02 0.411E+02 -.928E+03 0.198E+02 0.690E+01 0.254E+02 -.228E-02 -.400E-02 -.365E-01
0.523E+02 -.244E+02 -.116E+03 -.626E+02 0.366E+02 0.129E+03 0.102E+02 -.122E+02 -.129E+02 0.107E-01 0.403E-02 0.997E-01
0.108E+03 0.541E+01 0.458E+03 -.132E+03 -.712E+01 -.458E+03 0.240E+02 0.176E+01 -.498E+00 -.562E-02 -.136E-01 0.899E-01
0.859E+02 0.101E+03 -.341E+03 -.945E+02 -.111E+03 0.322E+03 0.856E+01 0.102E+02 0.188E+02 -.407E-02 0.333E-01 0.552E-01
-.380E+02 0.795E+02 0.863E+03 0.314E+02 -.109E+03 -.848E+03 0.656E+01 0.291E+02 -.146E+02 0.105E-01 -.194E-01 -.387E-01
-.614E+02 -.285E+02 0.707E+02 0.799E+02 0.381E+02 -.796E+02 -.184E+02 -.985E+01 0.862E+01 0.368E-02 0.241E-01 0.124E+00
-.857E+02 0.649E+01 0.448E+03 0.107E+03 -.906E+01 -.448E+03 -.211E+02 0.245E+01 -.313E+00 -.504E-03 0.103E-01 0.929E-01
0.334E+02 -.251E+02 -.613E+03 -.259E+02 0.119E+02 0.629E+03 -.757E+01 0.132E+02 -.165E+02 -.110E-02 0.116E-01 0.349E-01
0.168E+02 0.975E+02 0.709E+03 -.204E+02 -.120E+03 -.713E+03 0.372E+01 0.230E+02 0.413E+01 -.145E-01 -.205E-01 0.405E-01
0.618E+02 -.863E+01 -.898E+02 -.754E+02 0.601E+01 0.741E+02 0.133E+02 0.196E+01 0.166E+02 -.375E-01 -.182E-02 0.116E+00
0.167E+02 -.937E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.171E+01 -.212E+02 -.467E+01 0.154E-01 0.508E-02 0.606E-01
0.496E+02 -.873E+02 -.325E+03 -.545E+02 0.104E+03 0.341E+03 0.494E+01 -.172E+02 -.168E+02 0.176E-01 0.146E-02 0.721E-01
-.212E+02 0.978E+02 0.160E+03 0.280E+02 -.119E+03 -.151E+03 -.675E+01 0.217E+02 -.922E+01 -.653E-02 0.392E-02 0.105E+00
0.798E+02 0.907E+02 -.860E+03 -.829E+02 -.742E+02 0.891E+03 0.310E+01 -.165E+02 -.308E+02 0.256E-01 0.137E-01 -.194E-01
-.255E+02 -.453E+02 0.303E+03 0.320E+02 0.585E+02 -.314E+03 -.659E+01 -.132E+02 0.104E+02 0.162E-01 0.278E-02 0.104E+00
-.583E+02 0.113E+03 -.944E+03 0.626E+02 -.120E+03 0.966E+03 -.419E+01 0.743E+01 -.226E+02 -.637E-02 0.243E-01 -.169E-02
0.896E+02 -.470E+02 0.892E+03 -.116E+03 0.425E+02 -.912E+03 0.262E+02 0.448E+01 0.202E+02 -.821E-02 0.932E-02 -.417E-01
0.732E+02 -.459E+02 -.694E+02 -.886E+02 0.551E+02 0.787E+02 0.151E+02 -.894E+01 -.995E+01 0.181E-01 -.202E-01 0.114E+00
0.103E+03 -.303E+00 0.456E+03 -.127E+03 -.116E+01 -.455E+03 0.241E+02 0.155E+01 -.685E+00 -.630E-02 -.546E-04 0.807E-01
-.674E+02 -.120E+02 -.432E+03 0.851E+02 -.258E+00 0.420E+03 -.177E+02 0.123E+02 0.117E+02 -.112E-01 -.327E-01 0.820E-01
-.460E+02 0.852E+02 0.861E+03 0.402E+02 -.114E+03 -.845E+03 0.584E+01 0.288E+02 -.161E+02 0.125E-01 0.122E-01 -.337E-01
-.509E+02 -.411E+02 0.588E+02 0.655E+02 0.516E+02 -.697E+02 -.146E+02 -.104E+02 0.107E+02 0.177E-02 -.716E-02 0.106E+00
-.892E+02 0.391E+01 0.447E+03 0.111E+03 -.564E+01 -.447E+03 -.219E+02 0.166E+01 -.434E+00 -.959E-03 0.472E-02 0.843E-01
-.661E+02 0.744E+02 -.701E+03 0.867E+02 -.822E+02 0.717E+03 -.206E+02 0.791E+01 -.168E+02 -.111E-01 0.104E-01 0.304E-01
0.100E+02 0.949E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.227E+01 0.232E+02 0.222E+01 -.125E-01 -.421E-02 0.429E-01
0.474E+02 0.284E+02 -.142E+03 -.592E+02 -.321E+02 0.125E+03 0.120E+02 0.374E+01 0.169E+02 -.137E-01 -.279E-02 0.994E-01
0.183E+02 -.985E+02 0.647E+03 -.199E+02 0.120E+03 -.644E+03 0.159E+01 -.211E+02 -.400E+01 0.429E-02 0.352E-02 0.468E-01
0.598E+02 0.129E+02 -.404E+03 -.712E+02 -.114E+02 0.421E+03 0.115E+02 -.146E+01 -.167E+02 0.218E-01 -.551E-02 0.784E-01
-.353E+02 0.764E+02 0.131E+03 0.447E+02 -.956E+02 -.118E+03 -.929E+01 0.192E+02 -.135E+02 -.135E-01 -.516E-02 0.116E+00
-.411E+02 -.395E+02 0.345E+03 0.519E+02 0.500E+02 -.361E+03 -.109E+02 -.104E+02 0.156E+02 0.157E-01 0.242E-03 0.108E+00
-.109E+03 -.629E+02 -.931E+03 0.119E+03 0.700E+02 0.954E+03 -.999E+01 -.706E+01 -.233E+02 -.335E-01 0.906E-03 -.931E-02
0.687E+02 -.477E+02 0.909E+03 -.901E+02 0.410E+02 -.934E+03 0.214E+02 0.664E+01 0.246E+02 -.558E-02 -.574E-03 -.388E-01
0.525E+02 -.174E+02 -.117E+03 -.657E+02 0.311E+02 0.132E+03 0.132E+02 -.138E+02 -.146E+02 -.101E-01 0.188E-02 0.102E+00
0.600E+02 0.411E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.382E-02 -.193E-01 0.769E-01
-.201E+02 0.112E+03 -.349E+03 0.102E+02 -.127E+03 0.330E+03 0.999E+01 0.147E+02 0.189E+02 -.126E-01 0.145E-01 0.523E-01
-.576E+02 0.824E+02 0.856E+03 0.543E+02 -.111E+03 -.839E+03 0.329E+01 0.289E+02 -.168E+02 0.106E-01 -.140E-01 -.377E-01
-.790E+02 -.453E+02 0.117E+03 0.970E+02 0.568E+02 -.131E+03 -.180E+02 -.115E+02 0.134E+02 -.656E-02 0.105E-01 0.109E+00
-.327E+02 0.437E+02 0.345E+03 0.399E+02 -.561E+02 -.329E+03 -.716E+01 0.123E+02 -.158E+02 0.390E-02 0.930E-02 0.101E+00
-.743E+02 -.108E+03 -.494E+03 0.841E+02 0.132E+03 0.488E+03 -.975E+01 -.238E+02 0.610E+01 0.932E-02 0.112E-01 0.424E-01
0.173E-01 0.701E+02 0.696E+03 0.412E+00 -.869E+02 -.700E+03 -.334E+00 0.168E+02 0.343E+01 -.673E-02 -.234E-01 0.433E-01
0.773E+01 0.625E+02 -.127E+03 -.118E+02 -.786E+02 0.113E+03 0.522E+01 0.157E+02 0.123E+02 0.239E-01 0.153E-01 0.839E-01
0.546E+01 -.823E+02 0.643E+03 -.827E+01 0.102E+03 -.638E+03 0.273E+01 -.197E+02 -.513E+01 0.789E-02 0.318E-02 0.531E-01
-.106E+02 -.146E+03 -.320E+03 0.339E+01 0.167E+03 0.334E+03 0.728E+01 -.211E+02 -.139E+02 -.330E-02 -.573E-02 0.855E-01
-.314E+02 0.592E+02 0.147E+03 0.365E+02 -.743E+02 -.135E+03 -.524E+01 0.152E+02 -.120E+02 -.792E-02 0.381E-02 0.104E+00
0.946E+01 0.208E+03 -.909E+03 -.154E+02 -.231E+03 0.926E+03 0.599E+01 0.222E+02 -.163E+02 -.203E-01 0.248E-01 -.445E-02
-.147E+02 -.615E+02 0.291E+03 0.181E+02 0.778E+02 -.299E+03 -.337E+01 -.163E+02 0.882E+01 0.837E-04 0.232E-02 0.105E+00
0.748E+02 0.129E+03 -.996E+03 -.869E+02 -.132E+03 0.103E+04 0.121E+02 0.330E+01 -.297E+02 0.292E-02 0.248E-01 -.367E-01
0.707E+02 -.471E+02 0.905E+03 -.929E+02 0.412E+02 -.929E+03 0.222E+02 0.591E+01 0.237E+02 -.594E-02 0.688E-02 -.462E-01
0.454E+02 -.590E+02 -.110E+03 -.565E+02 0.712E+02 0.125E+03 0.110E+02 -.121E+02 -.156E+02 -.991E-02 -.162E-01 0.109E+00
0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.158E+02 0.120E+02 0.138E+02 -.503E-02 0.897E-03 0.726E-01
-.235E+02 0.611E+01 -.493E+03 0.259E+02 -.215E+02 0.483E+03 -.246E+01 0.154E+02 0.104E+02 -.100E-01 -.224E-01 0.614E-01
-.551E+02 0.821E+02 0.857E+03 0.507E+02 -.111E+03 -.840E+03 0.437E+01 0.288E+02 -.168E+02 0.102E-01 0.656E-02 -.344E-01
-.608E+02 -.364E+02 0.812E+02 0.759E+02 0.484E+02 -.942E+02 -.151E+02 -.119E+02 0.127E+02 -.609E-02 0.477E-02 0.103E+00
-.509E+02 0.348E+02 0.359E+03 0.615E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 0.439E-02 0.314E-02 0.863E-01
-.105E+03 0.592E+02 -.651E+03 0.122E+03 -.673E+02 0.659E+03 -.178E+02 0.819E+01 -.816E+01 0.357E-03 0.106E-02 0.309E-01
0.450E+01 0.491E+02 0.702E+03 -.457E+01 -.641E+02 -.706E+03 0.163E+00 0.150E+02 0.364E+01 -.342E-02 -.349E-03 0.369E-01
0.443E+02 0.627E+02 -.182E+03 -.582E+02 -.767E+02 0.166E+03 0.130E+02 0.144E+02 0.172E+02 0.564E-02 -.863E-02 0.842E-01
0.114E+01 -.921E+02 0.655E+03 -.331E+01 0.113E+03 -.651E+03 0.206E+01 -.205E+02 -.413E+01 0.102E-01 0.400E-02 0.472E-01
0.229E+02 0.162E+02 -.389E+03 -.330E+02 -.997E+01 0.402E+03 0.102E+02 -.625E+01 -.124E+02 -.629E-02 -.552E-02 0.737E-01
-.364E+02 0.226E+02 0.127E+03 0.461E+02 -.300E+02 -.113E+03 -.974E+01 0.741E+01 -.146E+02 -.314E-02 -.129E-02 0.107E+00
0.259E+02 -.967E+02 -.631E+03 -.397E+02 0.939E+02 0.612E+03 0.139E+02 0.276E+01 0.193E+02 -.444E-01 -.110E-01 0.484E-01
-.232E+02 -.528E+02 0.302E+03 0.288E+02 0.659E+02 -.313E+03 -.567E+01 -.131E+02 0.111E+02 -.670E-04 0.138E-02 0.984E-01
0.868E+02 -.165E+03 -.803E+03 -.893E+02 0.176E+03 0.816E+03 0.287E+01 -.107E+02 -.134E+02 0.206E-01 -.243E-01 -.158E-01
0.165E+02 0.112E+03 -.931E+03 -.169E+02 -.116E+03 0.948E+03 0.446E+00 0.450E+01 -.165E+02 0.165E-01 0.710E-01 -.154E-01
-.158E+01 0.388E+01 -.485E+03 -.194E+02 0.198E+02 0.477E+03 0.210E+02 -.238E+02 0.844E+01 -.319E-01 0.246E-01 0.496E-01
-.891E+02 -.167E+03 -.945E+03 0.117E+03 0.161E+03 0.972E+03 -.280E+02 0.665E+01 -.270E+02 -.276E-01 -.489E-01 -.318E-01
-.896E+02 0.823E+01 -.922E+03 0.111E+03 0.228E+02 0.932E+03 -.217E+02 -.310E+02 -.106E+02 0.164E-01 0.201E-01 -.336E-01
0.101E+03 -.158E+03 -.719E+03 -.110E+03 0.184E+03 0.697E+03 0.885E+01 -.260E+02 0.229E+02 0.370E-01 -.303E-01 0.899E-02
-.960E+02 0.309E+02 -.923E+03 0.752E+02 -.417E+02 0.951E+03 0.206E+02 0.111E+02 -.282E+02 -.962E-02 0.205E-01 -.982E-01
0.157E+03 -.424E+02 -.881E+03 -.172E+03 0.417E+01 0.885E+03 0.147E+02 0.383E+02 -.264E+01 0.527E-01 -.210E-01 -.108E+00
-.121E+02 -.495E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.686E+01 -.537E+00 -.365E-02 -.124E-01 -.688E-02
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.331E-02 -.615E-02 -.183E-02
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.126E+00 0.247E-02 0.734E-02 -.555E-02
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.533E-02 -.345E-02 0.263E-02
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.745E-03 -.214E-02 -.577E-02
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 -.210E-02 -.494E-02 -.321E-02
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.204E-02 0.763E-02 -.561E-02
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.347E-02 -.323E-02 -.388E-03
-.323E+02 0.417E+02 -.290E+02 0.378E+02 -.450E+02 0.247E+02 -.559E+01 0.330E+01 0.431E+01 0.397E-02 -.287E-02 0.320E-02
0.458E+02 0.549E+02 -.946E+02 -.517E+02 -.596E+02 0.912E+02 0.578E+01 0.467E+01 0.341E+01 -.635E-02 -.774E-02 -.561E-02
0.479E+02 -.762E+02 -.144E+03 -.529E+02 0.827E+02 0.144E+03 0.503E+01 -.649E+01 0.663E+00 -.974E-02 0.225E-02 -.496E-02
-.242E+02 0.753E+02 -.161E+03 0.266E+02 -.831E+02 0.161E+03 -.242E+01 0.776E+01 -.357E+00 0.638E-02 -.866E-02 -.463E-02
0.361E+02 -.116E+01 -.194E+03 -.406E+02 -.164E+01 0.200E+03 0.473E+01 0.282E+01 -.603E+01 -.274E-02 -.714E-02 0.810E-02
-.922E+02 -.158E+02 -.144E+03 0.100E+03 0.175E+02 0.143E+03 -.804E+01 -.175E+01 0.766E+00 -.170E-01 -.253E-02 -.122E-01
-.263E+02 -.593E+02 -.179E+03 0.306E+02 0.626E+02 0.185E+03 -.427E+01 -.383E+01 -.578E+01 0.107E-01 -.368E-02 -.160E-01
0.522E+02 -.865E+02 -.110E+03 -.562E+02 0.921E+02 0.104E+03 0.307E+01 -.529E+01 0.543E+01 0.312E-02 -.267E-02 -.186E-01
-----------------------------------------------------------------------------------------------
-.108E+03 -.883E+02 0.863E+02 0.639E-13 0.711E-12 -.209E-11 0.108E+03 0.884E+02 -.906E+02 -.343E-01 0.180E-01 0.434E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.011100 0.133915 0.209896
3.61639 1.20186 7.19583 -0.069851 -0.052183 0.068186
2.94370 0.85692 14.26142 0.006390 -0.016724 -0.028727
0.95336 3.86737 3.50655 -0.011915 -0.030187 0.107285
0.88511 3.71588 10.83686 -0.099315 0.473666 -0.543845
3.39957 3.60760 5.35624 -0.007328 0.011350 0.058996
3.34206 3.37444 12.55902 -0.117869 -0.019360 0.151881
1.23036 6.14443 8.94875 -0.124825 -0.221563 0.375146
3.67381 6.07690 7.18436 -0.029568 0.004177 0.190721
3.23403 5.75395 14.45744 0.171408 0.024534 0.158991
1.08088 8.72505 3.43409 -0.005257 0.001158 0.097942
0.83505 8.52989 10.86021 0.421912 -0.231065 0.083587
3.47900 8.48857 5.35309 -0.011887 -0.038232 0.064358
3.35456 8.16979 12.63549 -0.041194 -0.023897 -0.080183
6.06295 1.68164 9.06016 0.025285 -0.032839 -0.082078
8.44711 0.95776 7.22042 0.090525 -0.013412 0.030045
7.90705 1.20696 14.46383 -0.041955 -0.006684 -0.013521
5.78885 3.58967 3.47989 0.044054 -0.031747 0.117886
5.82152 4.13223 10.79981 -0.300211 0.831253 -0.121461
8.22723 3.38064 5.37634 0.027243 0.041401 0.059413
8.14727 3.44678 12.55595 -0.090466 0.021107 -0.004340
6.13485 6.60862 9.02305 -0.065432 -0.061205 0.240495
8.50944 5.88563 7.14719 0.086537 0.045638 0.164979
7.93944 6.40547 15.27866 0.054799 -0.020148 -0.073135
5.86005 8.46696 3.45793 0.046688 0.004816 0.142182
5.72428 9.00627 10.85230 0.275197 -0.684038 0.638632
8.32562 8.27961 5.30484 0.006756 -0.000266 0.033728
8.17271 8.34563 12.76775 -0.049537 -0.067808 0.100703
9.39849 3.77731 15.24489 -0.055993 0.046761 0.074992
5.25055 2.16802 15.23183 -0.000465 0.031245 0.063978
5.51492 5.02050 16.55336 0.115366 0.184672 0.084723
0.67119 0.16173 2.42132 -0.014651 -0.008471 -0.040628
0.76780 0.29346 10.27278 -0.108324 0.000461 -0.071475
2.91128 2.35946 6.28834 -0.001888 0.041567 -0.035067
2.93580 1.81313 12.92978 -0.001412 -0.062798 0.011662
1.47831 2.63152 2.52086 0.010916 0.019162 -0.031720
1.49556 2.70844 9.72226 -0.030497 -0.230348 -0.173672
4.04844 4.78404 6.27610 0.025633 -0.112043 -0.080521
3.47023 4.24890 13.92725 -0.023038 -0.027530 0.026442
4.50654 3.02370 4.31286 0.059846 -0.023113 -0.059618
4.34341 3.66693 11.26079 -0.354525 -0.660046 1.028068
2.14386 4.25717 4.55451 -0.073687 0.030221 -0.050637
1.90833 3.96274 12.03082 -0.006006 -0.014915 -0.032909
2.57870 0.69806 8.34730 0.057928 -0.010022 -0.083732
1.46019 0.69928 14.92934 0.098250 -0.016252 -0.055309
0.11021 1.42344 7.87481 -0.074315 0.013841 -0.094797
8.73371 2.25378 15.43247 0.032157 0.069918 -0.021647
0.46855 5.08377 2.57039 -0.005280 0.004472 -0.024512
0.66453 5.14960 10.10374 -0.275606 0.200026 -0.520044
2.97805 7.24526 6.28421 -0.021344 0.083153 -0.078135
3.72320 6.70967 13.21923 -0.008171 -0.003633 -0.151475
1.58928 7.44464 2.49881 0.009519 -0.035195 -0.029920
1.37728 7.59736 9.65529 -0.042994 0.107650 -0.049230
4.08337 9.68223 6.28579 0.025490 -0.060890 -0.045726
3.65687 9.19997 13.85347 -0.077235 0.114297 0.083538
4.61780 7.90053 4.34818 0.045660 -0.003412 -0.044668
4.25961 8.49336 11.33067 0.257637 0.059142 -0.224833
2.24916 9.12422 4.50229 -0.052651 0.034763 -0.040207
1.80206 8.40271 12.17180 0.038718 -0.011460 -0.000774
2.67365 5.63953 8.39714 0.098874 0.022302 -0.138673
0.25361 6.27231 7.66067 -0.048257 0.062482 -0.153925
8.98563 5.24471 15.92062 0.018098 -0.001095 -0.064588
5.41072 9.63904 2.44869 0.000647 -0.005548 -0.046610
5.58200 0.79556 10.34351 0.090704 -0.021881 0.183709
7.93904 1.91280 6.00913 -0.036461 0.055845 -0.032460
7.63360 1.96296 13.02951 0.014357 -0.046117 0.084575
6.31234 2.32119 2.53686 -0.016748 0.004151 -0.029032
6.39338 3.17739 9.61049 0.083133 -0.089356 0.129736
8.53974 4.34863 6.64330 -0.018871 -0.129277 -0.104872
8.97373 4.17976 13.72367 0.037907 0.055278 0.072845
9.47558 3.22251 4.35528 0.088024 -0.024472 -0.070839
9.19630 3.19497 11.41241 1.129630 -0.344179 -1.838838
6.95325 3.96298 4.55802 -0.082263 0.022453 -0.056381
6.85703 4.25452 12.05051 0.038132 0.008169 -0.005475
7.36775 0.96360 8.43014 -0.062489 0.015969 0.017188
6.48826 1.03771 15.28730 -0.011184 -0.027935 -0.050685
4.92637 1.82554 7.91693 0.039428 0.010130 0.017591
3.82214 1.44782 15.52053 -0.082556 -0.004380 -0.166945
5.37401 4.77851 2.47698 -0.010763 0.016616 -0.061772
5.70209 5.65574 10.26315 -0.192172 0.087001 -0.398781
8.02405 6.79255 5.89061 -0.043784 0.066388 -0.069487
8.13571 7.00334 13.73023 -0.016943 -0.017790 0.126370
6.35244 7.18407 2.51896 0.008534 -0.009607 -0.034571
6.29235 8.10836 9.62738 0.003040 0.092313 -0.120977
8.64195 9.21814 6.59683 0.006513 -0.060475 -0.046020
8.60163 9.53908 13.92812 -0.035660 0.083532 0.003829
9.57290 8.14634 4.28435 0.097957 -0.027738 -0.056973
9.10077 8.08767 11.38626 -0.808985 0.408712 1.809284
7.05564 8.87635 4.48975 -0.098986 0.053811 -0.074133
6.72968 8.83840 12.16299 0.069680 -0.003924 0.020544
7.53745 6.07474 8.42896 0.002687 -0.017881 -0.069266
6.49246 5.68539 15.37103 0.095932 -0.007099 -0.109949
5.04257 6.65376 7.83014 -0.027658 0.018257 -0.115687
4.11008 5.81379 15.83698 0.450200 -0.188065 -0.423205
5.36040 3.40470 16.25647 0.046629 0.051599 0.044746
5.26802 2.63483 13.64539 -0.028039 -0.065590 0.062832
8.10594 7.61058 16.38654 -0.032831 0.040972 -0.041227
1.17598 3.57236 15.76754 0.057191 0.014196 0.017947
1.73631 6.32161 14.77410 -0.229894 0.017379 0.076775
6.54526 4.96126 17.93222 -0.183121 0.340970 -0.511907
4.31516 5.69257 18.02371 0.318170 0.063148 1.310569
0.97890 1.10553 2.51757 0.004471 -0.012912 0.000225
1.91994 2.91559 1.70414 0.010137 -0.012435 0.005908
0.90863 5.97807 2.57133 0.007654 0.004601 0.004951
2.02044 7.69333 1.66475 0.002137 -0.007095 0.023126
5.74587 0.83143 2.53578 0.006370 -0.010559 -0.015395
6.68857 2.58671 1.68167 0.006300 -0.008195 0.008650
5.74850 5.70069 2.54215 0.015056 0.013417 0.004108
6.74205 7.43679 1.66582 0.013502 -0.015166 0.017751
5.98465 2.20562 13.12542 -0.022321 0.013676 -0.005672
0.78366 0.14224 14.49894 -0.057333 -0.016331 0.001282
7.49991 8.36464 16.28074 0.095745 0.003893 0.016774
1.44588 2.63098 15.79680 0.007725 0.013363 -0.017820
1.18971 5.96519 15.50050 0.230844 0.008921 -0.057010
7.48707 5.17024 17.81093 -0.002733 -0.078320 -0.214170
4.82611 6.17695 18.71008 0.085777 -0.519257 -0.032135
3.96395 6.35073 17.38934 -0.881454 0.300257 -0.305737
-----------------------------------------------------------------------------------
total drift: 0.079862 0.049096 0.044451
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.9315720301 eV
energy without entropy= -845.9871546293 energy(sigma->0) = -845.95009956
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.111
3 0.630 0.982 0.499 2.111
4 0.627 0.983 0.504 2.114
5 0.625 0.999 0.532 2.156
6 0.619 0.976 0.509 2.104
7 0.607 0.933 0.479 2.018
8 0.620 0.983 0.518 2.121
9 0.619 0.979 0.514 2.111
10 0.625 0.982 0.506 2.113
11 0.627 0.984 0.505 2.116
12 0.620 0.980 0.515 2.115
13 0.619 0.975 0.509 2.103
14 0.624 0.987 0.518 2.129
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.124
17 0.619 0.948 0.472 2.040
18 0.629 0.983 0.501 2.113
19 0.622 0.987 0.519 2.129
20 0.618 0.982 0.520 2.119
21 0.637 1.034 0.560 2.230
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.134
24 0.618 0.937 0.461 2.017
25 0.629 0.983 0.501 2.113
26 0.616 0.967 0.503 2.085
27 0.618 0.981 0.519 2.117
28 0.599 0.890 0.431 1.920
29 0.623 0.958 0.476 2.057
30 0.624 0.971 0.491 2.086
31 0.588 0.863 0.420 1.871
32 1.238 2.972 0.009 4.219
33 1.232 2.999 0.005 4.236
34 1.235 2.986 0.006 4.227
35 1.236 2.979 0.006 4.221
36 1.238 2.971 0.010 4.219
37 1.234 3.000 0.006 4.240
38 1.232 2.995 0.005 4.232
39 1.236 3.010 0.006 4.252
40 1.235 2.989 0.006 4.229
41 1.234 2.982 0.005 4.221
42 1.234 2.990 0.005 4.229
43 1.238 3.010 0.006 4.254
44 1.235 2.991 0.006 4.231
45 1.240 2.970 0.010 4.220
46 1.230 3.004 0.005 4.239
47 1.237 2.962 0.006 4.205
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.987 0.006 4.227
51 1.236 2.992 0.006 4.234
52 1.238 2.970 0.010 4.218
53 1.233 3.003 0.005 4.241
54 1.233 2.992 0.005 4.230
55 1.241 2.989 0.007 4.237
56 1.234 2.989 0.006 4.229
57 1.232 3.002 0.005 4.239
58 1.233 2.991 0.005 4.229
59 1.233 2.992 0.005 4.230
60 1.236 2.988 0.006 4.230
61 1.233 3.001 0.005 4.239
62 1.241 2.948 0.006 4.195
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.243 2.991 0.007 4.240
67 1.238 2.972 0.010 4.220
68 1.236 2.989 0.006 4.231
69 1.233 3.000 0.005 4.238
70 1.241 2.999 0.007 4.247
71 1.230 3.005 0.005 4.239
72 1.233 3.024 0.006 4.263
73 1.232 2.995 0.005 4.232
74 1.238 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.240 2.954 0.006 4.200
77 1.231 3.005 0.005 4.241
78 1.244 2.971 0.008 4.223
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.993 0.006 4.234
82 1.229 2.966 0.004 4.199
83 1.238 2.971 0.010 4.219
84 1.233 2.999 0.006 4.238
85 1.232 2.998 0.005 4.235
86 1.234 2.948 0.005 4.186
87 1.228 3.007 0.004 4.240
88 1.238 2.957 0.006 4.201
89 1.232 2.993 0.005 4.231
90 1.230 2.981 0.004 4.215
91 1.231 3.007 0.005 4.243
92 1.240 2.978 0.006 4.224
93 1.231 3.006 0.005 4.242
94 1.239 2.964 0.005 4.208
95 1.229 2.997 0.005 4.231
96 1.246 2.982 0.010 4.238
97 1.245 2.951 0.011 4.207
98 1.245 2.960 0.011 4.216
99 1.241 2.966 0.010 4.217
100 1.247 2.933 0.010 4.190
101 1.256 2.958 0.016 4.230
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.139 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.151 0.005 0.000 0.157
117 0.148 0.006 0.000 0.155
--------------------------------------------------
tot 108.10 239.20 16.06 363.37
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. 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): 1223.680
User time (sec): 924.307
System time (sec): 299.373
Elapsed time (sec): 1225.601
Maximum memory used (kb): 965728.
Average memory used (kb): N/A
Minor page faults: 451181
Major page faults: 0
Voluntary context switches: 54228