iterations/neb0_image05_iter53_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 13:56:53
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 1.63 45 1.64 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 1.65 41 1.67
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.591 0.617- 39 1.61 99 1.63 94 1.63 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 1.61 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 1.64 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 0.223 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 1.76 101 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 1.65
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.356 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 1.64
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 1.61 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 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.862 0.520- 12 1.63 14 1.64
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 0.202 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 0.107 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 1.63 31 1.76
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 1.64
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 0.510 0.765- 115 0.97 31 1.72
101 0.443 0.583 0.769- 116 0.98 117 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 0.769 0.531 0.760- 100 0.97
116 0.495 0.634 0.798- 101 0.98
117 0.406 0.652 0.743- 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
0.302047880 0.087952300 0.608699710
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342913190 0.346240450 0.536113480
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.331873660 0.590593580 0.617101640
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.344278720 0.838274100 0.539354500
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.811337070 0.123920150 0.617410640
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.836118330 0.353746510 0.535936050
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.814574880 0.657342890 0.652221920
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838704010 0.856423460 0.545019740
0.964509850 0.387757790 0.650730900
0.538812010 0.222780380 0.650212050
0.565949980 0.515262000 0.706536030
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.301215940 0.186004220 0.551834970
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.356015620 0.436102240 0.594467420
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195824850 0.406641100 0.513528990
0.264636230 0.071637870 0.356300840
0.149708320 0.071772950 0.637291280
0.011309780 0.146078830 0.336132900
0.896344990 0.231304640 0.658750030
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.382137420 0.688532250 0.564238390
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.375334630 0.944061770 0.591312030
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184927040 0.862263060 0.519550700
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922092520 0.538321820 0.679581520
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783365810 0.201528920 0.556162770
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920936330 0.428937630 0.585784470
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703702720 0.436645820 0.514375150
0.756106810 0.098888730 0.359836870
0.665718470 0.106669480 0.652552830
0.505562790 0.187344010 0.337930610
0.392236270 0.148639890 0.662482420
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834959010 0.718749700 0.586129220
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.882619020 0.978910250 0.594538950
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690601990 0.907052100 0.519174980
0.773522520 0.623413830 0.359786520
0.666323690 0.583415250 0.656278630
0.517488120 0.682834440 0.334225970
0.422070810 0.596651310 0.675801250
0.550107440 0.349498860 0.693950940
0.540590290 0.270305110 0.582461540
0.831963960 0.781055590 0.699424400
0.120692780 0.366646440 0.673034590
0.178284850 0.648871640 0.630673320
0.671968900 0.509575960 0.765332360
0.442988580 0.583454050 0.769320890
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
0.614139160 0.226314350 0.560247360
0.080324700 0.014550690 0.618864510
0.769789800 0.858435510 0.694940360
0.148392720 0.270023300 0.674266040
0.122382380 0.612069240 0.661677710
0.768757090 0.530604410 0.760022890
0.494960200 0.634056960 0.798181620
0.406251910 0.651648580 0.742714520
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
0.30204788 0.08795230 0.60869971
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34291319 0.34624045 0.53611348
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33187366 0.59059358 0.61710164
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34427872 0.83827410 0.53935450
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81133707 0.12392015 0.61741064
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83611833 0.35374651 0.53593605
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81457488 0.65734289 0.65222192
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83870401 0.85642346 0.54501974
0.96450985 0.38775779 0.65073090
0.53881201 0.22278038 0.65021205
0.56594998 0.51526200 0.70653603
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30121594 0.18600422 0.55183497
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35601562 0.43610224 0.59446742
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19582485 0.40664110 0.51352899
0.26463623 0.07163787 0.35630084
0.14970832 0.07177295 0.63729128
0.01130978 0.14607883 0.33613290
0.89634499 0.23130464 0.65875003
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38213742 0.68853225 0.56423839
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37533463 0.94406177 0.59131203
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18492704 0.86226306 0.51955070
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92209252 0.53832182 0.67958152
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78336581 0.20152892 0.55616277
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92093633 0.42893763 0.58578447
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70370272 0.43664582 0.51437515
0.75610681 0.09888873 0.35983687
0.66571847 0.10666948 0.65255283
0.50556279 0.18734401 0.33793061
0.39223627 0.14863989 0.66248242
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83495901 0.71874970 0.58612922
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88261902 0.97891025 0.59453895
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69060199 0.90705210 0.51917498
0.77352252 0.62341383 0.35978652
0.66632369 0.58341525 0.65627863
0.51748812 0.68283444 0.33422597
0.42207081 0.59665131 0.67580125
0.55010744 0.34949886 0.69395094
0.54059029 0.27030511 0.58246154
0.83196396 0.78105559 0.69942440
0.12069278 0.36664644 0.67303459
0.17828485 0.64887164 0.63067332
0.67196890 0.50957596 0.76533236
0.44298858 0.58345405 0.76932089
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
0.61413916 0.22631435 0.56024736
0.08032470 0.01455069 0.61886451
0.76978980 0.85843551 0.69494036
0.14839272 0.27002330 0.67426604
0.12238238 0.61206924 0.66167771
0.76875709 0.53060441 0.76002289
0.49496020 0.63405696 0.79818162
0.40625191 0.65164858 0.74271452
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.94325120 0.85703536 14.26042202
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34145586 3.37387774 12.55989505
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.23388314 5.75493283 14.45725975
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35476202 8.16841108 12.63582463
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.90592804 1.20751760 14.46449890
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14740457 3.44701919 12.55573828
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.93747829 6.40535947 15.28004643
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17260026 8.34526425 12.76854806
9.39849262 3.77843599 15.24511529
5.25035665 2.17084331 15.23295984
5.51479771 5.02087781 16.55250002
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.93514451 1.81248464 12.92821309
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.46913013 4.24951978 13.92699249
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90818000 3.96244100 12.03079285
2.57870011 0.69806233 8.34730206
1.45880578 0.69937859 14.93025617
0.11020612 1.42343886 7.87481402
8.73427241 2.25390643 15.43298490
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.72366930 6.70927857 13.21879644
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65738074 9.19923999 13.85306902
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80198825 8.40216718 12.17186754
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98516458 5.24558008 15.92101838
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63336713 1.96376229 13.02960340
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97389830 4.17970553 13.72357111
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85710449 4.25481660 12.05061641
7.36774671 0.96360343 8.43014304
6.48697380 1.03942155 15.28779888
4.92636561 1.82553998 7.91693019
3.82207573 1.44839465 15.52042614
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13610778 7.00372708 13.73164780
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.60052217 9.53881473 13.92866827
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.72944678 8.83860592 12.16306530
7.53745096 6.07474385 8.42896346
6.49287126 5.68498489 15.37508573
5.04256984 6.65375729 7.83013907
4.11279304 5.81396129 15.83245543
5.36042293 3.40562873 16.25766056
5.26768477 2.63393949 13.64572257
8.10692305 7.61085561 16.38589103
1.17606907 3.57272024 15.76763900
1.73726463 6.32281290 14.77521273
6.54787999 4.96547122 17.92996162
4.31662248 5.68536297 18.02340363
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
5.98436850 2.20527945 13.12529587
0.78270958 0.14178658 14.49855970
7.50107814 8.36487031 16.28084037
1.44598615 2.63119344 15.79648902
1.19253307 5.96419854 15.50157365
7.49101509 5.17037916 17.80557306
4.82305058 6.17845392 18.69954358
3.95864861 6.34987229 17.40007811
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1359 (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) : 0.4228158E+04 (-0.2387636E+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 = 46139.47656107
-Hartree energ DENC = -76246.36703387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.33871222
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01301298
eigenvalues EBANDS = -1938.36295396
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.15821485 eV
energy without entropy = 4228.14520187 energy(sigma->0) = 4228.15387719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4656513E+04 (-0.4561046E+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 = 46139.47656107
-Hartree energ DENC = -76246.36703387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.33871222
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01720848
eigenvalues EBANDS = -6594.88032884
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.35496453 eV
energy without entropy = -428.37217301 energy(sigma->0) = -428.36070069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139314E+03 (-0.5116674E+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 = 46139.47656107
-Hartree energ DENC = -76246.36703387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.33871222
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01733563
eigenvalues EBANDS = -7108.81185882
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.28636736 eV
energy without entropy = -942.30370299 energy(sigma->0) = -942.29214590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1230871E+02 (-0.1226186E+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 = 46139.47656107
-Hartree energ DENC = -76246.36703387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.33871222
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01665751
eigenvalues EBANDS = -7121.11989008
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.59507675 eV
energy without entropy = -954.61173426 energy(sigma->0) = -954.60062925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4054616E+00 (-0.4049384E+00)
number of electron 560.0000000 magnetization
augmentation part 51.8894538 magnetization
Broyden mixing:
rms(total) = 0.81117E+01 rms(broyden)= 0.81061E+01
rms(prec ) = 0.84239E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -76246.36703387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.33871222
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01649566
eigenvalues EBANDS = -7121.52518980
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.00053831 eV
energy without entropy = -955.01703397 energy(sigma->0) = -955.00603687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080485E+03 (-0.4698388E+02)
number of electron 560.0000002 magnetization
augmentation part 42.2540341 magnetization
Broyden mixing:
rms(total) = 0.37469E+01 rms(broyden)= 0.37446E+01
rms(prec ) = 0.37803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
1.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -77562.99064452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.09356059
PAW double counting = 45831.14354947 -45434.46823475
entropy T*S EENTRO = 0.01600317
eigenvalues EBANDS = -5756.94000089
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95203487 eV
energy without entropy = -846.96803804 energy(sigma->0) = -846.95736926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.5107757E+00 (-0.1461907E+01)
number of electron 560.0000001 magnetization
augmentation part 41.5657407 magnetization
Broyden mixing:
rms(total) = 0.14570E+01 rms(broyden)= 0.14568E+01
rms(prec ) = 0.14862E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
1.2771 1.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -77783.93701665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.22523376
PAW double counting = 65355.48860175 -64958.48104460
entropy T*S EENTRO = 0.02313296
eigenvalues EBANDS = -5546.95389848
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44125920 eV
energy without entropy = -846.46439216 energy(sigma->0) = -846.44897018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3882552E+00 (-0.1012340E+00)
number of electron 560.0000003 magnetization
augmentation part 41.7832756 magnetization
Broyden mixing:
rms(total) = 0.60104E+00 rms(broyden)= 0.60095E+00
rms(prec ) = 0.62012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5337
1.0798 1.0798 2.4415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -77894.19458691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.14445772
PAW double counting = 75254.62898889 -74857.65990513
entropy T*S EENTRO = 0.04062083
eigenvalues EBANDS = -5440.20631150
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05300403 eV
energy without entropy = -846.09362487 energy(sigma->0) = -846.06654431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.6730325E-01 (-0.5749585E-01)
number of electron 560.0000001 magnetization
augmentation part 41.7049197 magnetization
Broyden mixing:
rms(total) = 0.11429E+00 rms(broyden)= 0.11407E+00
rms(prec ) = 0.12954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3751
2.5254 1.1112 1.1112 0.7525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78026.67339182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85302266
PAW double counting = 82785.56939461 -82389.14125110
entropy T*S EENTRO = 0.01187547
eigenvalues EBANDS = -5312.79908266
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98570078 eV
energy without entropy = -845.99757625 energy(sigma->0) = -845.98965927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) : 0.2214785E-01 (-0.9195872E-02)
number of electron 560.0000001 magnetization
augmentation part 41.6833037 magnetization
Broyden mixing:
rms(total) = 0.89214E-01 rms(broyden)= 0.89165E-01
rms(prec ) = 0.10252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3154
2.5474 1.1398 1.1398 0.8750 0.8750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78050.74385087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45472296
PAW double counting = 82911.31822387 -82514.88036142
entropy T*S EENTRO = 0.01997856
eigenvalues EBANDS = -5289.32599810
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96355293 eV
energy without entropy = -845.98353149 energy(sigma->0) = -845.97021245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2395445E-01 (-0.6631712E-02)
number of electron 560.0000002 magnetization
augmentation part 41.6807079 magnetization
Broyden mixing:
rms(total) = 0.54911E-01 rms(broyden)= 0.54738E-01
rms(prec ) = 0.67778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
2.5476 1.5392 1.0025 1.0025 0.8190 0.8190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78069.12440061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65509458
PAW double counting = 82676.63183407 -82280.12471260
entropy T*S EENTRO = 0.04758321
eigenvalues EBANDS = -5271.21872919
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93959848 eV
energy without entropy = -845.98718169 energy(sigma->0) = -845.95545955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.1056989E-01 (-0.1539066E-02)
number of electron 560.0000001 magnetization
augmentation part 41.6789950 magnetization
Broyden mixing:
rms(total) = 0.34085E-01 rms(broyden)= 0.34015E-01
rms(prec ) = 0.48433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3174
2.5534 2.0484 1.0482 1.0482 0.9655 0.7791 0.7791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78084.22924638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78665202
PAW double counting = 82450.33188233 -82053.78175103
entropy T*S EENTRO = 0.05986863
eigenvalues EBANDS = -5256.29016623
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92902859 eV
energy without entropy = -845.98889721 energy(sigma->0) = -845.94898480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4362
total energy-change (2. order) : 0.1341969E-02 (-0.3383444E-02)
number of electron 560.0000001 magnetization
augmentation part 41.6794519 magnetization
Broyden mixing:
rms(total) = 0.80790E-01 rms(broyden)= 0.80286E-01
rms(prec ) = 0.92089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1746
2.5428 2.1311 1.0433 1.0433 0.7210 0.7210 0.5974 0.5974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78104.78187037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90943772
PAW double counting = 82236.12029880 -81839.51077638
entropy T*S EENTRO = 0.08110470
eigenvalues EBANDS = -5235.93961315
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92768662 eV
energy without entropy = -846.00879131 energy(sigma->0) = -845.95472152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3579
total energy-change (2. order) : 0.9882341E-02 (-0.2009676E-02)
number of electron 560.0000001 magnetization
augmentation part 41.6777357 magnetization
Broyden mixing:
rms(total) = 0.32709E-01 rms(broyden)= 0.32199E-01
rms(prec ) = 0.46238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1184
2.5467 2.1927 1.0474 1.0474 0.8128 0.8128 0.6471 0.6471 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78102.99541219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92573630
PAW double counting = 82219.97429503 -81823.36582050
entropy T*S EENTRO = 0.08065889
eigenvalues EBANDS = -5237.73099388
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91780428 eV
energy without entropy = -845.99846317 energy(sigma->0) = -845.94469057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.2359186E-02 (-0.2483030E-03)
number of electron 560.0000000 magnetization
augmentation part 41.6782438 magnetization
Broyden mixing:
rms(total) = 0.44681E-01 rms(broyden)= 0.44438E-01
rms(prec ) = 0.62094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0581
2.5623 2.2839 1.0530 1.0530 0.8358 0.8358 0.6690 0.4734 0.4734 0.3416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78105.08707894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93673320
PAW double counting = 82217.33281740 -81820.71963231
entropy T*S EENTRO = 0.09191663
eigenvalues EBANDS = -5235.66393314
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91544509 eV
energy without entropy = -846.00736172 energy(sigma->0) = -845.94608397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.2902661E-02 (-0.1187960E-03)
number of electron 560.0000000 magnetization
augmentation part 41.6784912 magnetization
Broyden mixing:
rms(total) = 0.40267E-01 rms(broyden)= 0.40173E-01
rms(prec ) = 0.52068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0962
2.5684 2.3871 0.6351 1.0949 1.0949 0.9400 0.9400 0.8087 0.8087 0.3902
0.3902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78108.10023224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96064939
PAW double counting = 82181.22605224 -81784.60298025
entropy T*S EENTRO = 0.07413776
eigenvalues EBANDS = -5232.66970672
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91834775 eV
energy without entropy = -845.99248551 energy(sigma->0) = -845.94306034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.3463872E-03 (-0.3345999E-03)
number of electron 560.0000001 magnetization
augmentation part 41.6800591 magnetization
Broyden mixing:
rms(total) = 0.18662E-01 rms(broyden)= 0.18070E-01
rms(prec ) = 0.27153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1368
2.9566 2.5207 0.7421 1.2218 1.0954 1.0186 0.8069 0.8069 0.8531 0.8531
0.3832 0.3832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78119.62505248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99691200
PAW double counting = 82146.83081276 -81750.18499342
entropy T*S EENTRO = 0.07065215
eigenvalues EBANDS = -5221.20006443
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91800137 eV
energy without entropy = -845.98865352 energy(sigma->0) = -845.94155208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3741
total energy-change (2. order) :-0.4005993E-02 (-0.3703802E-03)
number of electron 560.0000001 magnetization
augmentation part 41.6799448 magnetization
Broyden mixing:
rms(total) = 0.30759E-01 rms(broyden)= 0.30537E-01
rms(prec ) = 0.36196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1719
3.1494 2.5399 0.7648 1.2217 1.2217 1.1477 1.1477 0.8028 0.8028 0.9045
0.7521 0.3896 0.3896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78133.16819133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05583607
PAW double counting = 82107.86378986 -81711.19889731
entropy T*S EENTRO = 0.06202133
eigenvalues EBANDS = -5207.73029804
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92200736 eV
energy without entropy = -845.98402868 energy(sigma->0) = -845.94268113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) :-0.2571973E-02 (-0.7123415E-03)
number of electron 560.0000001 magnetization
augmentation part 41.6805880 magnetization
Broyden mixing:
rms(total) = 0.19728E-01 rms(broyden)= 0.19390E-01
rms(prec ) = 0.22928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
3.2177 2.5513 0.7680 1.3191 1.3191 1.4230 0.7974 0.7974 1.0051 0.9396
0.9396 0.7912 0.3892 0.3892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78140.19091703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07596171
PAW double counting = 82130.64366531 -81733.98033308
entropy T*S EENTRO = 0.05371953
eigenvalues EBANDS = -5200.72040783
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92457933 eV
energy without entropy = -845.97829886 energy(sigma->0) = -845.94248584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.3063056E-02 (-0.1574691E-03)
number of electron 560.0000002 magnetization
augmentation part 41.6794023 magnetization
Broyden mixing:
rms(total) = 0.12834E-01 rms(broyden)= 0.12782E-01
rms(prec ) = 0.15363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
3.6451 2.6411 0.7696 2.0448 1.7726 0.7949 0.7949 1.1223 1.1223 0.9376
0.9376 0.9196 0.8429 0.3891 0.3891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78145.95923272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09145235
PAW double counting = 82161.25400813 -81764.59660587
entropy T*S EENTRO = 0.05265260
eigenvalues EBANDS = -5194.96364894
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92764239 eV
energy without entropy = -845.98029499 energy(sigma->0) = -845.94519325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4155
total energy-change (2. order) :-0.6090522E-02 (-0.9040367E-04)
number of electron 560.0000002 magnetization
augmentation part 41.6789535 magnetization
Broyden mixing:
rms(total) = 0.12587E-01 rms(broyden)= 0.12582E-01
rms(prec ) = 0.15041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3251
4.5610 2.7184 2.3781 0.7702 1.3963 1.3963 1.1130 1.1130 0.7939 0.7939
0.9156 0.9156 0.7789 0.7789 0.3890 0.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78154.38389413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10443557
PAW double counting = 82198.38998097 -81801.74174852
entropy T*S EENTRO = 0.05021178
eigenvalues EBANDS = -5186.54645065
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93373291 eV
energy without entropy = -845.98394469 energy(sigma->0) = -845.95047017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.2865208E-02 (-0.2715323E-03)
number of electron 560.0000002 magnetization
augmentation part 41.6780823 magnetization
Broyden mixing:
rms(total) = 0.15724E-01 rms(broyden)= 0.15721E-01
rms(prec ) = 0.18903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2852
4.8032 2.7654 2.4133 0.7703 1.4081 1.4081 1.1290 1.1290 0.7946 0.7946
0.8913 0.8913 0.7782 0.7782 0.3890 0.3890 0.3156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78157.37449452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11038996
PAW double counting = 82195.91174329 -81799.26412700
entropy T*S EENTRO = 0.04968061
eigenvalues EBANDS = -5183.56352252
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93659812 eV
energy without entropy = -845.98627873 energy(sigma->0) = -845.95315832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) :-0.1532024E-02 (-0.2226671E-03)
number of electron 560.0000002 magnetization
augmentation part 41.6782656 magnetization
Broyden mixing:
rms(total) = 0.20308E-01 rms(broyden)= 0.20304E-01
rms(prec ) = 0.23881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2318
4.7453 2.7527 2.4254 0.7701 1.3121 1.3121 1.1547 1.1547 0.7949 0.7949
0.9124 0.9124 0.7899 0.7899 0.3890 0.3890 0.4545 0.3177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78158.05793010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10885760
PAW double counting = 82194.05768158 -81797.40987349
entropy T*S EENTRO = 0.04941718
eigenvalues EBANDS = -5182.88001498
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93813014 eV
energy without entropy = -845.98754732 energy(sigma->0) = -845.95460253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.3114483E-03 (-0.7348379E-04)
number of electron 560.0000002 magnetization
augmentation part 41.6783612 magnetization
Broyden mixing:
rms(total) = 0.22174E-01 rms(broyden)= 0.22174E-01
rms(prec ) = 0.25499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2034
4.7813 2.6853 2.4652 0.7704 1.4538 1.1479 1.1479 0.7940 0.7940 1.0687
0.9449 0.9449 0.9195 0.7942 0.3890 0.3890 0.5679 0.5679 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78157.89354119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10910462
PAW double counting = 82194.34189294 -81797.69427224
entropy T*S EENTRO = 0.04943196
eigenvalues EBANDS = -5183.04416685
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93781869 eV
energy without entropy = -845.98725066 energy(sigma->0) = -845.95429601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.1120090E-03 (-0.2161214E-05)
number of electron 560.0000001 magnetization
augmentation part 41.6782875 magnetization
Broyden mixing:
rms(total) = 0.22632E-01 rms(broyden)= 0.22632E-01
rms(prec ) = 0.26023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1842
4.8069 2.6836 2.4631 0.7647 0.7647 1.4721 1.1520 1.1520 0.7937 0.7937
1.0677 0.9370 0.9370 0.9309 0.7919 0.3891 0.3891 0.5964 0.5964 0.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78157.99259851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11103296
PAW double counting = 82196.20903756 -81799.56178446
entropy T*S EENTRO = 0.04933091
eigenvalues EBANDS = -5182.94668123
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93793070 eV
energy without entropy = -845.98726162 energy(sigma->0) = -845.95437434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.1165843E-02 (-0.1195465E-04)
number of electron 560.0000002 magnetization
augmentation part 41.6784241 magnetization
Broyden mixing:
rms(total) = 0.18898E-01 rms(broyden)= 0.18891E-01
rms(prec ) = 0.21841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4120
4.5617 5.3094 2.7050 2.4580 0.7708 1.4000 1.1033 1.1033 1.1395 1.1395
0.7948 0.7948 1.0990 0.9485 0.9485 0.8878 0.7894 0.7320 0.3891 0.3891
0.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78157.92312517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10930170
PAW double counting = 82187.98747927 -81791.33989652
entropy T*S EENTRO = 0.04987668
eigenvalues EBANDS = -5183.01413289
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93676486 eV
energy without entropy = -845.98664154 energy(sigma->0) = -845.95339042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4695
total energy-change (2. order) : 0.4415150E-02 (-0.2788232E-03)
number of electron 560.0000001 magnetization
augmentation part 41.6787836 magnetization
Broyden mixing:
rms(total) = 0.17742E-01 rms(broyden)= 0.17716E-01
rms(prec ) = 0.19199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3590
5.4057 4.2020 2.7153 2.4432 0.7708 1.5724 1.1654 1.1654 1.0920 1.0920
0.7949 0.7949 1.0580 0.9358 0.9358 0.9447 0.7867 0.7867 0.3891 0.3891
0.2693 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78156.65991059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11107652
PAW double counting = 82175.20672664 -81778.55982603
entropy T*S EENTRO = 0.05594984
eigenvalues EBANDS = -5184.28009815
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93234971 eV
energy without entropy = -845.98829955 energy(sigma->0) = -845.95099966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1703599E-02 (-0.2766478E-03)
number of electron 560.0000002 magnetization
augmentation part 41.6783461 magnetization
Broyden mixing:
rms(total) = 0.18347E-01 rms(broyden)= 0.18340E-01
rms(prec ) = 0.19287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3098
5.4136 4.0458 2.7189 2.4310 0.7708 1.5792 1.1779 1.1779 1.0843 1.0843
0.7950 0.7950 0.9300 0.9300 1.0349 0.9953 0.7765 0.7765 0.3891 0.3891
0.4679 0.1756 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78157.35902841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10676340
PAW double counting = 82165.39638909 -81768.74877632
entropy T*S EENTRO = 0.05309210
eigenvalues EBANDS = -5183.57622522
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93405331 eV
energy without entropy = -845.98714541 energy(sigma->0) = -845.95175067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.3961984E-03 (-0.6918632E-04)
number of electron 560.0000002 magnetization
augmentation part 41.6783996 magnetization
Broyden mixing:
rms(total) = 0.18190E-01 rms(broyden)= 0.18190E-01
rms(prec ) = 0.19184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2624
5.4143 4.0832 2.7176 2.4330 0.7708 1.5732 1.1796 1.1796 1.0825 1.0825
0.7950 0.7950 0.9314 0.9314 1.0386 0.9951 0.7706 0.7706 0.3891 0.3891
0.3610 0.1705 0.1884 0.2569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78157.46893696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10564858
PAW double counting = 82164.85387870 -81768.20571798
entropy T*S EENTRO = 0.05248700
eigenvalues EBANDS = -5183.46554090
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93444951 eV
energy without entropy = -845.98693650 energy(sigma->0) = -845.95194517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3344332E-04 (-0.2128536E-04)
number of electron 560.0000002 magnetization
augmentation part 41.6784265 magnetization
Broyden mixing:
rms(total) = 0.17426E-01 rms(broyden)= 0.17426E-01
rms(prec ) = 0.18509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2221
5.4692 3.4383 2.6978 2.4388 1.6623 0.7711 0.7507 1.2132 1.2132 1.0683
1.0683 0.7949 0.7949 1.0228 1.0228 0.9245 0.9245 0.7873 0.7873 0.3891
0.3891 0.2041 0.2041 0.3287 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78157.47050778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10562303
PAW double counting = 82164.81778355 -81768.16962790
entropy T*S EENTRO = 0.05247137
eigenvalues EBANDS = -5183.46395729
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93448295 eV
energy without entropy = -845.98695432 energy(sigma->0) = -845.95197341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.3575122E-03 (-0.1043283E-06)
number of electron 560.0000002 magnetization
augmentation part 41.6784049 magnetization
Broyden mixing:
rms(total) = 0.17566E-01 rms(broyden)= 0.17566E-01
rms(prec ) = 0.18702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
5.6408 2.3341 2.3341 2.7584 2.3979 1.8978 0.7708 1.3417 1.3417 1.0503
1.0503 0.7953 0.7953 1.0116 1.0116 0.9056 0.9056 0.7970 0.7058 0.7058
0.6691 0.3891 0.3891 0.3268 0.3268 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78157.65622376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10502124
PAW double counting = 82164.56276875 -81767.91446868
entropy T*S EENTRO = 0.05185968
eigenvalues EBANDS = -5183.27752975
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93484046 eV
energy without entropy = -845.98670014 energy(sigma->0) = -845.95212702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3822
total energy-change (2. order) :-0.8208323E-03 (-0.2756608E-04)
number of electron 560.0000002 magnetization
augmentation part 41.6788755 magnetization
Broyden mixing:
rms(total) = 0.25494E-01 rms(broyden)= 0.25493E-01
rms(prec ) = 0.26584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2654
5.6982 2.6305 2.6305 2.7812 2.4174 1.9122 0.7708 1.4562 1.4562 1.0273
1.0273 1.0322 1.0322 0.7956 0.7956 0.8696 0.8696 0.7470 0.7470 0.8010
0.7011 0.3891 0.3891 0.3338 0.3338 0.3330 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78157.94498630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09830229
PAW double counting = 82153.13127256 -81756.48265979
entropy T*S EENTRO = 0.05109357
eigenvalues EBANDS = -5182.98241569
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93566129 eV
energy without entropy = -845.98675487 energy(sigma->0) = -845.95269249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4029
total energy-change (2. order) :-0.1405401E-02 (-0.4539580E-04)
number of electron 560.0000001 magnetization
augmentation part 41.6792440 magnetization
Broyden mixing:
rms(total) = 0.37814E-01 rms(broyden)= 0.37812E-01
rms(prec ) = 0.39026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3371
6.0082 4.4796 2.8462 1.5196 1.5196 2.3593 2.1376 0.7708 1.3820 1.3820
1.0113 1.0113 1.0127 1.0127 1.0510 1.0510 0.7947 0.7947 0.8203 0.8203
0.7593 0.7593 0.3891 0.3891 0.5149 0.3270 0.3270 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78158.31680916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09267489
PAW double counting = 82140.83135539 -81744.18320172
entropy T*S EENTRO = 0.05013017
eigenvalues EBANDS = -5182.60494832
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93706670 eV
energy without entropy = -845.98719687 energy(sigma->0) = -845.95377675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4263
total energy-change (2. order) : 0.2848402E-02 (-0.1324508E-03)
number of electron 560.0000001 magnetization
augmentation part 41.6793366 magnetization
Broyden mixing:
rms(total) = 0.18973E-01 rms(broyden)= 0.18967E-01
rms(prec ) = 0.20099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4197
6.9640 6.1919 2.9059 2.3714 2.3714 1.6201 1.6201 0.7708 1.4188 1.4188
0.9794 0.9794 1.0554 1.0554 0.9934 0.9934 0.7948 0.7948 0.8169 0.8169
0.7918 0.7404 0.3891 0.3891 0.5423 0.5423 0.3274 0.3274 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78157.35852294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10007486
PAW double counting = 82161.55105069 -81764.90185489
entropy T*S EENTRO = 0.05478642
eigenvalues EBANDS = -5183.57348450
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93421829 eV
energy without entropy = -845.98900471 energy(sigma->0) = -845.95248043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 4299
total energy-change (2. order) : 0.5570133E-02 (-0.2173670E-03)
number of electron 560.0000001 magnetization
augmentation part 41.6782727 magnetization
Broyden mixing:
rms(total) = 0.33191E-01 rms(broyden)= 0.33036E-01
rms(prec ) = 0.40955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3817
7.0747 6.2539 2.9060 2.3581 2.3581 1.6278 1.6278 0.7708 1.4296 1.4296
1.0515 1.0515 0.9760 0.9760 0.9339 0.9339 0.7946 0.7946 0.8143 0.8143
0.8198 0.7638 0.3891 0.3891 0.4835 0.4835 0.3275 0.3275 0.1884 0.3031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78156.38609307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11288041
PAW double counting = 82189.92173700 -81793.27285797
entropy T*S EENTRO = 0.08408828
eigenvalues EBANDS = -5184.58213488
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92864816 eV
energy without entropy = -846.01273644 energy(sigma->0) = -845.95667759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1172159E-02 (-0.7119661E-03)
number of electron 560.0000001 magnetization
augmentation part 41.6773148 magnetization
Broyden mixing:
rms(total) = 0.34807E-01 rms(broyden)= 0.34778E-01
rms(prec ) = 0.44635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3459
7.0584 6.2916 2.8951 2.3541 2.3541 1.6246 1.6246 0.7708 1.4304 1.4304
1.0536 1.0536 0.9838 0.9838 0.9254 0.9254 0.7946 0.7946 0.8009 0.8009
0.8382 0.7663 0.3891 0.3891 0.5743 0.5743 0.3276 0.3276 0.1990 0.1990
0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78156.27013270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11245152
PAW double counting = 82185.21954034 -81788.57048465
entropy T*S EENTRO = 0.09030134
eigenvalues EBANDS = -5184.70288390
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92747600 eV
energy without entropy = -846.01777734 energy(sigma->0) = -845.95757645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.5137925E-03 (-0.6441278E-04)
number of electron 560.0000001 magnetization
augmentation part 41.6775247 magnetization
Broyden mixing:
rms(total) = 0.33839E-01 rms(broyden)= 0.33836E-01
rms(prec ) = 0.44479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3158
6.8031 6.3327 2.8816 1.6297 1.6297 2.3801 2.3801 0.7708 1.4203 1.4203
0.9377 0.9377 0.9807 0.9807 1.0476 1.0476 0.7946 0.7946 0.8056 0.8056
0.8178 0.7837 0.5785 0.5785 0.3891 0.3891 0.2834 0.3276 0.3276 0.3310
0.3310 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78156.21022542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11089260
PAW double counting = 82182.23406748 -81785.58485789
entropy T*S EENTRO = 0.09143532
eigenvalues EBANDS = -5184.76200636
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92696221 eV
energy without entropy = -846.01839753 energy(sigma->0) = -845.95744065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.1610117E-02 ( 0.1324659E-04)
number of electron 560.0000001 magnetization
augmentation part 41.6776229 magnetization
Broyden mixing:
rms(total) = 0.27123E-01 rms(broyden)= 0.27114E-01
rms(prec ) = 0.35645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2903
6.3698 6.2282 2.8072 2.4053 2.4053 1.6440 1.6440 0.7708 1.4397 1.4397
0.6418 0.9603 0.9603 1.0687 1.0687 0.9774 0.9774 0.7949 0.7949 0.8080
0.8080 0.8037 0.8037 0.3891 0.3891 0.5764 0.5764 0.3275 0.3275 0.4190
0.3817 0.3817 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78156.37395349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11020401
PAW double counting = 82181.14427661 -81784.49494180
entropy T*S EENTRO = 0.08504244
eigenvalues EBANDS = -5184.59293216
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92857233 eV
energy without entropy = -846.01361477 energy(sigma->0) = -845.95691981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3930
total energy-change (2. order) :-0.2232825E-02 ( 0.2941634E-04)
number of electron 560.0000001 magnetization
augmentation part 41.6777930 magnetization
Broyden mixing:
rms(total) = 0.18211E-01 rms(broyden)= 0.18164E-01
rms(prec ) = 0.23567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
6.6946 4.9201 2.8819 1.6871 1.6871 2.3259 2.3259 0.7708 0.9658 1.5424
1.5424 1.0891 1.0891 0.9798 0.9798 1.0968 1.0968 0.7947 0.7947 0.8756
0.8756 0.8012 0.8012 0.7437 0.7437 0.3891 0.3891 0.5216 0.5216 0.3275
0.3275 0.4061 0.4061 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78156.63941822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10978898
PAW double counting = 82182.69740579 -81786.04782721
entropy T*S EENTRO = 0.07528500
eigenvalues EBANDS = -5184.31977157
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93080515 eV
energy without entropy = -846.00609016 energy(sigma->0) = -845.95590015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) :-0.3373482E-02 ( 0.1929642E-03)
number of electron 560.0000002 magnetization
augmentation part 41.6780732 magnetization
Broyden mixing:
rms(total) = 0.80805E-02 rms(broyden)= 0.77058E-02
rms(prec ) = 0.85578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
7.0721 4.3096 2.9333 1.6925 1.6925 2.2788 2.2788 2.2637 1.0665 0.7708
1.2400 1.2400 1.1301 1.1301 1.0326 0.9536 0.9536 0.8865 0.8865 0.7933
0.7933 0.8215 0.8215 0.8224 0.8224 0.3891 0.3891 0.5793 0.5793 0.5131
0.3275 0.3275 0.4253 0.4253 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78157.90192274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10449974
PAW double counting = 82177.87267404 -81781.22380015
entropy T*S EENTRO = 0.05431928
eigenvalues EBANDS = -5183.03368087
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93417863 eV
energy without entropy = -845.98849791 energy(sigma->0) = -845.95228506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) :-0.1478554E-02 (-0.3392186E-03)
number of electron 560.0000002 magnetization
augmentation part 41.6785678 magnetization
Broyden mixing:
rms(total) = 0.96718E-02 rms(broyden)= 0.96438E-02
rms(prec ) = 0.11014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2610
7.1062 4.0508 2.9144 2.3475 2.3475 2.3653 1.6828 1.6828 1.1236 0.7708
1.3216 1.3216 1.1543 1.1543 1.0325 0.9155 0.9155 0.8618 0.8618 0.7929
0.7929 0.8439 0.8439 0.8154 0.8154 0.5934 0.5934 0.3891 0.3891 0.5036
0.3275 0.3275 0.4307 0.4307 0.1884 0.3865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78158.50340257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10434672
PAW double counting = 82181.57418335 -81784.92595580
entropy T*S EENTRO = 0.05171154
eigenvalues EBANDS = -5182.43027248
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93565719 eV
energy without entropy = -845.98736872 energy(sigma->0) = -845.95289437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.1120621E-02 (-0.1437931E-03)
number of electron 560.0000002 magnetization
augmentation part 41.6783814 magnetization
Broyden mixing:
rms(total) = 0.10528E-01 rms(broyden)= 0.10523E-01
rms(prec ) = 0.12696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2273
7.0994 3.9722 2.9129 2.3522 2.3522 2.3602 1.6862 1.6862 1.1379 0.7708
1.3214 1.3214 1.1545 1.1545 1.0340 0.8646 0.8646 0.9122 0.9122 0.7928
0.7928 0.8420 0.8420 0.8161 0.8161 0.5853 0.5853 0.3891 0.3891 0.5060
0.3275 0.3275 0.4325 0.4325 0.1884 0.2378 0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78158.99096694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10652789
PAW double counting = 82185.39415379 -81788.74686291
entropy T*S EENTRO = 0.05071261
eigenvalues EBANDS = -5181.94407432
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93677781 eV
energy without entropy = -845.98749042 energy(sigma->0) = -845.95368201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6056357E-03 (-0.1975443E-03)
number of electron 560.0000002 magnetization
augmentation part 41.6786166 magnetization
Broyden mixing:
rms(total) = 0.10193E-01 rms(broyden)= 0.10190E-01
rms(prec ) = 0.12884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1990
7.0986 3.9704 2.9142 2.3497 2.3497 2.3647 1.6860 1.6860 1.1371 0.7708
1.3219 1.3219 1.1526 1.1526 1.0338 0.8681 0.8681 0.9143 0.9143 0.7929
0.7929 0.8399 0.8399 0.8154 0.8154 0.5825 0.5825 0.5069 0.3891 0.3891
0.3275 0.3275 0.4327 0.4327 0.0583 0.1884 0.2864 0.2864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78159.12265526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10601291
PAW double counting = 82184.61127502 -81787.96392288
entropy T*S EENTRO = 0.05045329
eigenvalues EBANDS = -5181.81227858
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93738344 eV
energy without entropy = -845.98783673 energy(sigma->0) = -845.95420121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2018736E-05 (-0.2319115E-04)
number of electron 560.0000002 magnetization
augmentation part 41.6786030 magnetization
Broyden mixing:
rms(total) = 0.98085E-02 rms(broyden)= 0.98083E-02
rms(prec ) = 0.12553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1790
7.1118 3.9666 2.8858 2.3640 2.3640 2.3427 1.6859 1.6859 1.1437 0.7708
1.3162 1.3162 1.1492 1.1492 1.0385 0.8681 0.8681 0.9152 0.9152 0.7926
0.7926 0.8367 0.8367 0.8187 0.8187 0.5782 0.5782 0.5071 0.3891 0.3891
0.2091 0.2091 0.3275 0.3275 0.4327 0.4327 0.1884 0.3305 0.3305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78159.11589360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10610753
PAW double counting = 82184.53751376 -81787.89017849
entropy T*S EENTRO = 0.05046460
eigenvalues EBANDS = -5181.81913133
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93738546 eV
energy without entropy = -845.98785006 energy(sigma->0) = -845.95420700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1413446E-04 (-0.2497828E-06)
number of electron 560.0000002 magnetization
augmentation part 41.6786008 magnetization
Broyden mixing:
rms(total) = 0.97470E-02 rms(broyden)= 0.97470E-02
rms(prec ) = 0.12511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2026
7.1381 3.0070 2.9644 2.3651 2.3651 2.2590 1.6874 1.6874 1.2989 1.4255
1.4255 0.7708 1.2512 1.2512 1.1100 1.1100 0.9176 0.9176 0.9760 0.9760
0.9842 0.7946 0.7946 0.8383 0.8383 0.7283 0.7208 0.7208 0.3891 0.3891
0.5380 0.5380 0.5152 0.3275 0.3275 0.4267 0.4267 0.3579 0.3579 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78159.12090149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10617859
PAW double counting = 82184.76350161 -81788.11614367
entropy T*S EENTRO = 0.05046235
eigenvalues EBANDS = -5181.81422905
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93739960 eV
energy without entropy = -845.98786195 energy(sigma->0) = -845.95422038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 4146
total energy-change (2. order) :-0.2498250E-02 (-0.3769636E-04)
number of electron 560.0000002 magnetization
augmentation part 41.6784300 magnetization
Broyden mixing:
rms(total) = 0.12037E-01 rms(broyden)= 0.12034E-01
rms(prec ) = 0.16148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2389
7.1173 3.0657 3.0657 3.0741 2.2732 2.4495 2.4495 1.6301 1.6301 1.3953
1.7583 0.7708 1.0701 1.0701 1.1742 1.1742 0.9427 0.9427 0.9833 0.9130
0.9130 0.8982 0.8982 0.7950 0.7950 0.7939 0.7939 0.6214 0.6214 0.3891
0.3891 0.5129 0.5129 0.5011 0.3275 0.3275 0.4271 0.4271 0.3556 0.3556
0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78159.85032976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10600913
PAW double counting = 82188.16821941 -81791.52057673
entropy T*S EENTRO = 0.04975627
eigenvalues EBANDS = -5181.08670823
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93989785 eV
energy without entropy = -845.98965412 energy(sigma->0) = -845.95648327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 4308
total energy-change (2. order) :-0.5866142E-02 (-0.2748669E-03)
number of electron 560.0000002 magnetization
augmentation part 41.6779521 magnetization
Broyden mixing:
rms(total) = 0.17372E-01 rms(broyden)= 0.17366E-01
rms(prec ) = 0.23787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2149
7.1375 3.1337 3.1337 3.1198 2.1984 2.3906 2.3906 1.6263 1.6263 1.4129
1.8965 0.7708 1.0021 1.0021 1.1400 1.1400 0.9983 0.9983 0.9640 0.9640
0.9754 0.7948 0.7948 0.8431 0.8431 0.7825 0.7825 0.3275 0.3275 0.5689
0.5689 0.3891 0.3891 0.4972 0.4974 0.4974 0.4273 0.4273 0.3591 0.3591
0.1884 0.3401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78161.04570277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10758176
PAW double counting = 82192.64496289 -81795.99683463
entropy T*S EENTRO = 0.04916832
eigenvalues EBANDS = -5179.89867162
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94576399 eV
energy without entropy = -845.99493231 energy(sigma->0) = -845.96215343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.6217549E-03 (-0.4626382E-03)
number of electron 560.0000002 magnetization
augmentation part 41.6783895 magnetization
Broyden mixing:
rms(total) = 0.19262E-01 rms(broyden)= 0.19259E-01
rms(prec ) = 0.26099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1860
7.1425 3.1095 3.1095 3.1251 2.2042 2.3901 2.3901 1.6261 1.6261 1.9067
1.4120 0.7708 1.0041 1.0041 1.1401 1.1401 0.9964 0.9964 0.9757 0.9603
0.9603 0.7948 0.7948 0.8438 0.8438 0.7825 0.7825 0.5727 0.5727 0.3891
0.3891 0.4964 0.4937 0.4937 0.3275 0.3275 0.0073 0.4273 0.4273 0.3590
0.3590 0.1884 0.3357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78161.07318612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10742292
PAW double counting = 82192.33895857 -81795.69076148
entropy T*S EENTRO = 0.04915508
eigenvalues EBANDS = -5179.87170678
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94638575 eV
energy without entropy = -845.99554082 energy(sigma->0) = -845.96277077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2886
total energy-change (2. order) : 0.3345659E-03 (-0.6702414E-05)
number of electron 560.0000002 magnetization
augmentation part 41.6784149 magnetization
Broyden mixing:
rms(total) = 0.19189E-01 rms(broyden)= 0.19188E-01
rms(prec ) = 0.25899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1624
7.1928 3.2012 2.9644 2.9644 2.2247 2.2925 2.2925 2.1486 1.6250 1.6250
1.4075 0.7708 1.0281 1.0281 1.1254 1.1254 0.9819 0.9819 0.9816 0.9625
0.9625 0.7948 0.7948 0.8360 0.8360 0.7824 0.7824 0.6051 0.6051 0.3891
0.3891 0.5083 0.5004 0.5004 0.3275 0.3275 0.1286 0.1286 0.4273 0.4273
0.3565 0.3565 0.1884 0.2659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78161.01960312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10740422
PAW double counting = 82192.27087327 -81795.62266066
entropy T*S EENTRO = 0.04917151
eigenvalues EBANDS = -5179.92496847
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94605118 eV
energy without entropy = -845.99522269 energy(sigma->0) = -845.96244168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.2407252E-03 (-0.1109909E-05)
number of electron 560.0000002 magnetization
augmentation part 41.6784406 magnetization
Broyden mixing:
rms(total) = 0.19025E-01 rms(broyden)= 0.19025E-01
rms(prec ) = 0.25652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1370
7.0463 2.8353 3.2193 2.5745 2.5745 1.9753 1.9753 2.0581 2.0581 1.0572
1.0572 1.1609 1.1609 1.0028 1.0028 0.9958 0.7814 0.7814 0.8538 0.8538
0.8332 0.8332 0.1905 0.1905 0.4602 0.4602 0.3949 0.3949 0.2757 0.2757
0.1086 0.1734 0.3387 0.3387 0.5191 0.5191 0.5851 0.5851 0.4316 0.5465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78160.97536564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10710377
PAW double counting = 82192.21823196 -81795.57008435
entropy T*S EENTRO = 0.04918382
eigenvalues EBANDS = -5179.96861207
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94581045 eV
energy without entropy = -845.99499427 energy(sigma->0) = -845.96220506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 3642
total energy-change (2. order) : 0.2379622E-02 (-0.1680318E-04)
number of electron 560.0000002 magnetization
augmentation part 41.6785516 magnetization
Broyden mixing:
rms(total) = 0.17035E-01 rms(broyden)= 0.17034E-01
rms(prec ) = 0.23026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1311
7.0595 3.2216 2.2571 2.2571 2.5171 2.5171 2.0823 2.0823 1.4227 1.4227
0.6380 0.6380 1.1700 1.1700 0.9978 0.9978 0.5881 0.5881 1.0936 0.1987
0.1987 0.8152 0.8152 0.4064 0.4064 0.8715 0.8715 0.8028 0.8028 0.7772
0.5735 0.5735 0.6103 0.6103 0.3018 0.3018 0.1789 0.2429 0.4232 0.4232
0.4473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78160.57276357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10699841
PAW double counting = 82193.94448927 -81797.29678965
entropy T*S EENTRO = 0.04936864
eigenvalues EBANDS = -5180.36846599
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94343083 eV
energy without entropy = -845.99279947 energy(sigma->0) = -845.95988705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.7169609E-04 (-0.3381148E-04)
number of electron 560.0000002 magnetization
augmentation part 41.6783242 magnetization
Broyden mixing:
rms(total) = 0.16284E-01 rms(broyden)= 0.16284E-01
rms(prec ) = 0.22139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1169
7.0419 2.4123 2.4123 3.2564 2.5859 2.5859 2.0730 2.0730 0.7491 0.7491
1.1062 1.1062 1.2024 1.2024 0.9925 0.9925 0.5918 0.5918 1.1258 0.9309
0.9309 0.1466 0.1466 0.8867 0.8867 0.8316 0.8316 0.3823 0.3823 0.7598
0.6850 0.6850 0.5732 0.5732 0.1012 0.2932 0.2932 0.1894 0.2650 0.4409
0.4409 0.4012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78160.55232984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10709484
PAW double counting = 82194.20206951 -81797.55438429
entropy T*S EENTRO = 0.04937416
eigenvalues EBANDS = -5180.38891558
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94335914 eV
energy without entropy = -845.99273330 energy(sigma->0) = -845.95981719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.2604109E-05 (-0.9544141E-06)
number of electron 560.0000002 magnetization
augmentation part 41.6783242 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.47656107
-Hartree energ DENC = -78160.55161132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10707071
PAW double counting = 82194.09772830 -81797.45004304
entropy T*S EENTRO = 0.04937273
eigenvalues EBANDS = -5180.38960598
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94335653 eV
energy without entropy = -845.99272926 energy(sigma->0) = -845.95981411
--------------------------------------------------------------------------------------------------------
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 -90.1080 2 -90.2285 3 -89.8223 4 -90.1128 5 -89.6982
6 -90.2694 7 -89.9022 8 -89.9839 9 -90.1738 10 -89.4392
11 -90.0978 12 -90.1385 13 -90.2618 14 -89.8902 15 -90.2595
16 -90.2138 17 -90.8027 18 -90.1171 19 -90.0805 20 -90.2460
21 -90.0833 22 -90.0530 23 -90.1120 24 -90.2268 25 -90.1062
26 -90.2606 27 -90.2485 28 -90.8949 29 -90.4078 30 -90.1681
31 -90.3536 32 -75.6699 33 -76.0596 34 -76.1396 35 -75.5487
36 -76.6515 37 -75.8387 38 -76.1350 39 -75.3280 40 -76.1698
41 -75.8903 42 -76.1741 43 -75.2344 44 -76.0510 45 -75.9371
46 -76.0703 47 -76.3365 48 -75.6803 49 -75.6814 50 -76.0941
51 -75.6650 52 -76.6348 53 -75.9596 54 -76.1496 55 -75.7904
56 -76.1641 57 -75.9492 58 -76.1644 59 -75.9778 60 -75.9774
61 -75.9590 62 -76.1494 63 -75.6768 64 -76.2384 65 -76.1374
66 -76.5458 67 -76.6880 68 -76.1823 69 -76.1013 70 -76.2335
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 57656.15428 57471.13216-68987.99846 -14.94191 342.79925 -118.35279
Hartree 67719.78671 67259.99089-56822.97264 33.32973 368.49758 -51.09100
E(xc) -2610.97162 -2609.38991 -2610.82445 0.73638 -0.20482 -0.42617
Local ************************117904.54143 1.21142 -725.96249 135.20505
n-local -802.83124 -796.67666 -782.75143 -9.97521 -3.02767 0.16063
augment 336.17878 331.16512 330.09893 -0.04735 1.26832 2.07287
Kinetic 10544.42873 10463.31936 10445.57579 -1.96518 18.70971 32.53932
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.5554160 -25.2984882 -40.7336542 8.3478713 2.0798833 0.1079053
in kB -12.6441416 -18.2210246 -29.3380738 6.0124845 1.4980185 0.0777179
external PRESSURE = -20.0677466 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.494E+01 0.113E+02 0.737E+02 -.449E+01 -.104E+02 -.735E+02 -.456E+00 -.809E+00 -.188E+00 0.158E-01 0.208E-01 0.230E+00
0.234E+01 0.783E+01 0.232E+03 -.249E+01 -.762E+01 -.231E+03 0.860E-01 -.265E+00 -.463E+00 -.118E-02 0.348E-02 0.192E+00
0.442E+02 0.580E+02 -.455E+03 -.439E+02 -.590E+02 0.455E+03 -.345E+00 0.926E+00 0.449E-02 0.145E-01 0.629E-01 -.275E-01
0.229E+01 -.918E+01 0.508E+03 -.264E+01 0.118E+02 -.509E+03 0.312E+00 -.267E+01 0.136E+01 0.314E-01 -.262E-01 0.108E-01
0.190E+02 -.124E+01 -.755E+02 -.160E+02 0.241E+01 0.764E+02 -.318E+01 -.724E+00 -.159E+01 0.727E-01 0.353E-01 0.252E+00
0.820E+01 0.257E+00 0.375E+03 -.799E+01 -.932E-01 -.376E+03 -.203E+00 -.155E+00 0.152E+00 -.110E-02 -.962E-03 0.136E+00
-.634E+01 0.807E+01 -.210E+03 0.267E-01 -.509E+01 0.212E+03 0.626E+01 -.302E+01 -.142E+01 -.788E-01 -.362E-03 0.154E+00
-.935E-01 -.954E-01 0.746E+02 -.804E-01 -.848E-01 -.743E+02 0.353E-01 -.113E-01 -.154E+00 0.474E-02 -.407E-01 0.260E+00
-.281E+00 0.560E+01 0.228E+03 0.166E+00 -.524E+01 -.228E+03 0.957E-01 -.353E+00 -.410E+00 -.481E-02 -.773E-02 0.188E+00
0.318E+02 -.640E+02 -.442E+03 -.322E+02 0.630E+02 0.442E+03 0.577E+00 0.103E+01 -.214E+00 0.365E-01 -.417E-01 0.789E-01
0.306E+01 -.145E+02 0.510E+03 -.332E+01 0.171E+02 -.511E+03 0.230E+00 -.260E+01 0.149E+01 0.400E-01 -.393E-01 0.844E-02
0.108E+02 0.198E+01 -.104E+03 -.102E+02 -.255E+01 0.103E+03 -.170E+00 0.330E+00 0.790E+00 0.242E-01 -.295E-02 0.185E+00
0.667E+01 -.219E+01 0.374E+03 -.659E+01 0.216E+01 -.374E+03 -.841E-01 -.184E-01 0.237E+00 0.131E-02 0.239E-02 0.139E+00
0.700E+01 0.187E+02 -.270E+03 -.592E+01 -.179E+02 0.271E+03 -.111E+01 -.784E+00 -.161E+01 -.367E-02 -.156E-01 0.156E+00
-.412E+01 -.152E+01 0.816E+02 0.419E+01 0.111E+01 -.819E+02 -.374E-01 0.389E+00 0.104E+00 -.152E-01 0.615E-02 0.212E+00
-.649E+01 0.643E+01 0.227E+03 0.651E+01 -.610E+01 -.227E+03 0.632E-01 -.329E+00 0.814E-01 -.262E-03 0.128E-02 0.197E+00
-.441E+02 0.902E+02 -.490E+03 0.413E+02 -.860E+02 0.488E+03 0.280E+01 -.419E+01 0.215E+01 -.136E-01 0.311E-01 0.348E-01
-.585E+01 -.438E+01 0.511E+03 0.545E+01 0.715E+01 -.513E+03 0.438E+00 -.279E+01 0.147E+01 0.388E-02 -.221E-01 -.556E-02
0.779E+00 -.165E+02 -.642E+02 -.144E+01 0.176E+02 0.639E+02 0.357E+00 -.363E+00 0.653E-01 -.307E-01 -.434E-02 0.218E+00
-.127E+01 0.690E+00 0.381E+03 0.132E+01 -.682E+00 -.381E+03 -.144E-01 0.303E-01 -.476E+00 -.150E-01 -.470E-02 0.133E+00
-.993E+01 -.238E+02 -.228E+03 0.127E+02 0.234E+02 0.226E+03 -.289E+01 0.357E+00 0.158E+01 0.136E-01 0.187E-01 0.127E+00
-.303E+01 -.851E+01 0.751E+02 0.284E+01 0.757E+01 -.746E+02 0.129E+00 0.900E+00 -.362E+00 -.122E-01 -.108E-01 0.216E+00
0.327E-02 0.452E+01 0.233E+03 0.415E+00 -.425E+01 -.233E+03 -.324E+00 -.210E+00 0.889E-01 0.200E-02 -.118E-01 0.199E+00
-.390E+02 -.746E+02 -.465E+03 0.343E+02 0.757E+02 0.470E+03 0.493E+01 -.104E+01 -.461E+01 -.766E-01 -.738E-01 0.415E-01
-.658E+01 -.677E+01 0.512E+03 0.605E+01 0.955E+01 -.514E+03 0.578E+00 -.276E+01 0.149E+01 0.417E-02 -.268E-01 -.840E-02
-.411E+01 0.324E+01 -.103E+03 0.298E+01 -.483E+01 0.101E+03 0.140E+01 0.895E+00 0.217E+01 -.200E-01 0.879E-02 0.191E+00
-.266E+01 -.645E+01 0.385E+03 0.246E+01 0.607E+01 -.385E+03 0.218E+00 0.378E+00 -.219E+00 -.181E-01 0.280E-02 0.137E+00
-.273E+02 0.159E+02 -.280E+03 0.244E+02 -.166E+02 0.280E+03 0.286E+01 0.620E+00 0.732E+00 -.230E-02 -.144E-01 0.123E+00
-.254E+02 0.208E+02 -.549E+03 0.289E+02 -.206E+02 0.546E+03 -.354E+01 -.277E+00 0.240E+01 -.312E-02 0.378E-01 -.699E-02
-.101E+02 0.671E+02 -.566E+03 0.736E+01 -.660E+02 0.564E+03 0.273E+01 -.115E+01 0.262E+01 -.272E-01 0.851E-01 -.156E-01
0.215E+02 -.276E+02 -.566E+03 -.150E+02 0.251E+02 0.562E+03 -.643E+01 0.269E+01 0.440E+01 0.432E-01 0.229E-01 -.288E-01
0.764E+02 -.481E+02 0.903E+03 -.962E+02 0.411E+02 -.928E+03 0.199E+02 0.691E+01 0.255E+02 -.929E-02 0.970E-02 -.191E+00
0.523E+02 -.244E+02 -.116E+03 -.626E+02 0.366E+02 0.129E+03 0.102E+02 -.122E+02 -.131E+02 0.320E-01 0.173E-01 0.317E+00
0.108E+03 0.542E+01 0.458E+03 -.132E+03 -.712E+01 -.458E+03 0.240E+02 0.179E+01 -.619E+00 -.693E-03 -.226E-01 0.260E+00
0.858E+02 0.101E+03 -.341E+03 -.944E+02 -.111E+03 0.322E+03 0.860E+01 0.102E+02 0.188E+02 -.199E-01 0.122E+00 0.176E+00
-.380E+02 0.795E+02 0.863E+03 0.314E+02 -.109E+03 -.848E+03 0.654E+01 0.291E+02 -.146E+02 0.415E-01 -.324E-02 -.160E+00
-.614E+02 -.286E+02 0.705E+02 0.798E+02 0.381E+02 -.796E+02 -.185E+02 -.991E+01 0.842E+01 0.120E-01 0.859E-01 0.408E+00
-.857E+02 0.649E+01 0.448E+03 0.107E+03 -.906E+01 -.448E+03 -.211E+02 0.243E+01 -.427E+00 0.219E-03 0.126E-01 0.251E+00
0.335E+02 -.248E+02 -.613E+03 -.260E+02 0.117E+02 0.629E+03 -.751E+01 0.131E+02 -.165E+02 -.222E-01 0.342E-01 0.629E-01
0.168E+02 0.975E+02 0.709E+03 -.204E+02 -.120E+03 -.713E+03 0.373E+01 0.230E+02 0.407E+01 -.221E-01 -.299E-01 0.881E-01
0.619E+02 -.861E+01 -.901E+02 -.755E+02 0.598E+01 0.743E+02 0.134E+02 0.198E+01 0.164E+02 -.127E+00 -.393E-02 0.378E+00
0.167E+02 -.937E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.168E+01 -.212E+02 -.475E+01 0.560E-01 0.872E-02 0.142E+00
0.495E+02 -.873E+02 -.325E+03 -.545E+02 0.104E+03 0.341E+03 0.486E+01 -.171E+02 -.169E+02 0.812E-01 0.137E-02 0.255E+00
-.212E+02 0.978E+02 0.160E+03 0.280E+02 -.119E+03 -.151E+03 -.674E+01 0.216E+02 -.937E+01 -.102E-01 0.110E-01 0.330E+00
0.794E+02 0.907E+02 -.860E+03 -.824E+02 -.743E+02 0.891E+03 0.307E+01 -.165E+02 -.308E+02 0.796E-01 0.415E-01 -.641E-01
-.255E+02 -.453E+02 0.303E+03 0.320E+02 0.585E+02 -.314E+03 -.663E+01 -.132E+02 0.103E+02 0.460E-01 0.170E-01 0.325E+00
-.584E+02 0.113E+03 -.944E+03 0.627E+02 -.120E+03 0.966E+03 -.426E+01 0.743E+01 -.225E+02 -.167E-01 0.692E-01 -.182E-01
0.896E+02 -.470E+02 0.892E+03 -.116E+03 0.425E+02 -.912E+03 0.263E+02 0.449E+01 0.203E+02 -.259E-01 0.439E-02 -.183E+00
0.732E+02 -.459E+02 -.696E+02 -.886E+02 0.551E+02 0.787E+02 0.150E+02 -.888E+01 -.101E+02 0.603E-01 -.798E-01 0.388E+00
0.103E+03 -.293E+00 0.456E+03 -.127E+03 -.116E+01 -.455E+03 0.241E+02 0.158E+01 -.811E+00 -.330E-02 -.214E-01 0.250E+00
-.674E+02 -.119E+02 -.432E+03 0.852E+02 -.384E+00 0.420E+03 -.177E+02 0.124E+02 0.116E+02 -.398E-01 -.118E+00 0.241E+00
-.461E+02 0.852E+02 0.861E+03 0.402E+02 -.114E+03 -.845E+03 0.582E+01 0.288E+02 -.161E+02 0.568E-01 -.225E-01 -.169E+00
-.509E+02 -.411E+02 0.587E+02 0.655E+02 0.517E+02 -.697E+02 -.146E+02 -.104E+02 0.105E+02 0.855E-02 -.150E-01 0.340E+00
-.892E+02 0.389E+01 0.447E+03 0.111E+03 -.563E+01 -.447E+03 -.219E+02 0.163E+01 -.562E+00 0.261E-02 0.339E-01 0.257E+00
-.660E+02 0.739E+02 -.701E+03 0.866E+02 -.817E+02 0.717E+03 -.206E+02 0.782E+01 -.168E+02 -.342E-01 0.331E-01 0.919E-01
0.100E+02 0.949E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.228E+01 0.232E+02 0.216E+01 -.248E-01 -.271E-01 0.926E-01
0.475E+02 0.283E+02 -.142E+03 -.592E+02 -.320E+02 0.125E+03 0.120E+02 0.371E+01 0.167E+02 -.475E-01 -.366E-02 0.298E+00
0.183E+02 -.985E+02 0.647E+03 -.199E+02 0.120E+03 -.644E+03 0.155E+01 -.211E+02 -.410E+01 0.568E-01 0.814E-02 0.141E+00
0.598E+02 0.129E+02 -.404E+03 -.712E+02 -.114E+02 0.421E+03 0.114E+02 -.147E+01 -.168E+02 0.634E-01 -.162E-01 0.238E+00
-.353E+02 0.765E+02 0.131E+03 0.447E+02 -.956E+02 -.118E+03 -.926E+01 0.192E+02 -.136E+02 -.326E-01 -.350E-01 0.365E+00
-.411E+02 -.395E+02 0.345E+03 0.519E+02 0.500E+02 -.361E+03 -.109E+02 -.104E+02 0.155E+02 0.489E-01 -.121E-01 0.336E+00
-.109E+03 -.628E+02 -.931E+03 0.119E+03 0.699E+02 0.954E+03 -.998E+01 -.710E+01 -.233E+02 -.890E-01 -.365E-02 -.361E-01
0.687E+02 -.477E+02 0.909E+03 -.901E+02 0.410E+02 -.934E+03 0.214E+02 0.664E+01 0.247E+02 -.189E-01 0.940E-02 -.183E+00
0.525E+02 -.174E+02 -.117E+03 -.656E+02 0.311E+02 0.132E+03 0.132E+02 -.137E+02 -.147E+02 -.386E-01 0.136E-01 0.308E+00
0.600E+02 0.411E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.118E+02 -.235E-01 -.312E-01 0.229E+00
-.202E+02 0.113E+03 -.349E+03 0.102E+02 -.127E+03 0.330E+03 0.999E+01 0.147E+02 0.188E+02 -.248E-01 0.502E-01 0.164E+00
-.576E+02 0.824E+02 0.856E+03 0.543E+02 -.111E+03 -.839E+03 0.328E+01 0.289E+02 -.168E+02 0.123E-01 -.660E-02 -.155E+00
-.790E+02 -.453E+02 0.117E+03 0.970E+02 0.567E+02 -.131E+03 -.180E+02 -.116E+02 0.132E+02 -.226E-01 0.244E-01 0.339E+00
-.327E+02 0.437E+02 0.344E+03 0.399E+02 -.561E+02 -.329E+03 -.716E+01 0.123E+02 -.160E+02 0.718E-02 0.622E-02 0.297E+00
-.744E+02 -.108E+03 -.494E+03 0.841E+02 0.132E+03 0.488E+03 -.977E+01 -.238E+02 0.606E+01 0.414E-01 0.193E-01 0.115E+00
0.291E-01 0.701E+02 0.696E+03 0.411E+00 -.869E+02 -.700E+03 -.321E+00 0.168E+02 0.337E+01 -.199E-01 -.347E-01 0.100E+00
0.772E+01 0.626E+02 -.127E+03 -.119E+02 -.787E+02 0.113E+03 0.518E+01 0.157E+02 0.121E+02 0.870E-01 0.565E-01 0.264E+00
0.546E+01 -.823E+02 0.643E+03 -.827E+01 0.102E+03 -.638E+03 0.273E+01 -.197E+02 -.518E+01 -.635E-02 0.783E-02 0.109E+00
-.106E+02 -.146E+03 -.320E+03 0.334E+01 0.167E+03 0.334E+03 0.728E+01 -.210E+02 -.140E+02 -.226E-01 -.122E-01 0.255E+00
-.314E+02 0.592E+02 0.147E+03 0.365E+02 -.743E+02 -.135E+03 -.520E+01 0.151E+02 -.122E+02 -.310E-01 0.931E-02 0.324E+00
0.933E+01 0.209E+03 -.909E+03 -.153E+02 -.231E+03 0.926E+03 0.608E+01 0.222E+02 -.163E+02 -.597E-01 0.698E-01 -.134E-01
-.147E+02 -.615E+02 0.290E+03 0.181E+02 0.778E+02 -.299E+03 -.339E+01 -.163E+02 0.868E+01 0.460E-02 0.834E-02 0.314E+00
0.750E+02 0.129E+03 -.995E+03 -.871E+02 -.132E+03 0.103E+04 0.121E+02 0.334E+01 -.296E+02 0.649E-03 0.755E-01 -.118E+00
0.707E+02 -.471E+02 0.905E+03 -.929E+02 0.412E+02 -.929E+03 0.222E+02 0.592E+01 0.238E+02 -.220E-01 0.537E-02 -.180E+00
0.453E+02 -.589E+02 -.110E+03 -.565E+02 0.712E+02 0.125E+03 0.110E+02 -.121E+02 -.157E+02 -.380E-01 -.568E-01 0.346E+00
0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.137E+02 -.242E-01 -.269E-01 0.217E+00
-.235E+02 0.619E+01 -.493E+03 0.261E+02 -.216E+02 0.483E+03 -.254E+01 0.154E+02 0.102E+02 -.250E-01 -.788E-01 0.159E+00
-.551E+02 0.821E+02 0.857E+03 0.507E+02 -.111E+03 -.840E+03 0.437E+01 0.289E+02 -.167E+02 0.117E-01 -.186E-01 -.163E+00
-.608E+02 -.364E+02 0.811E+02 0.759E+02 0.484E+02 -.942E+02 -.150E+02 -.119E+02 0.126E+02 -.213E-01 0.254E-01 0.320E+00
-.509E+02 0.348E+02 0.359E+03 0.615E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.137E+02 0.385E-02 0.283E-01 0.288E+00
-.105E+03 0.589E+02 -.651E+03 0.122E+03 -.670E+02 0.659E+03 -.178E+02 0.815E+01 -.823E+01 0.117E-01 0.110E-01 0.850E-01
0.452E+01 0.491E+02 0.702E+03 -.457E+01 -.641E+02 -.706E+03 0.176E+00 0.150E+02 0.357E+01 -.203E-01 -.268E-01 0.965E-01
0.444E+02 0.626E+02 -.182E+03 -.583E+02 -.766E+02 0.166E+03 0.131E+02 0.144E+02 0.171E+02 0.170E-01 -.187E-01 0.253E+00
0.114E+01 -.921E+02 0.655E+03 -.331E+01 0.113E+03 -.651E+03 0.207E+01 -.205E+02 -.420E+01 -.593E-02 0.117E-01 0.106E+00
0.228E+02 0.162E+02 -.389E+03 -.328E+02 -.996E+01 0.402E+03 0.102E+02 -.627E+01 -.125E+02 -.152E-01 -.668E-02 0.215E+00
-.364E+02 0.226E+02 0.127E+03 0.461E+02 -.300E+02 -.113E+03 -.971E+01 0.741E+01 -.148E+02 -.132E-01 -.200E-01 0.339E+00
0.256E+02 -.968E+02 -.631E+03 -.392E+02 0.941E+02 0.611E+03 0.139E+02 0.278E+01 0.192E+02 -.140E+00 -.353E-01 0.116E+00
-.232E+02 -.528E+02 0.302E+03 0.289E+02 0.659E+02 -.313E+03 -.569E+01 -.131E+02 0.110E+02 0.163E-02 -.267E-02 0.300E+00
0.865E+02 -.166E+03 -.803E+03 -.888E+02 0.177E+03 0.816E+03 0.271E+01 -.107E+02 -.133E+02 0.505E-01 -.809E-01 -.688E-01
0.166E+02 0.112E+03 -.931E+03 -.170E+02 -.117E+03 0.948E+03 0.422E+00 0.446E+01 -.165E+02 0.362E-01 0.189E+00 -.392E-01
-.140E+01 0.395E+01 -.485E+03 -.196E+02 0.196E+02 0.477E+03 0.210E+02 -.236E+02 0.842E+01 -.108E+00 0.707E-01 0.138E+00
-.894E+02 -.168E+03 -.945E+03 0.117E+03 0.161E+03 0.972E+03 -.280E+02 0.666E+01 -.269E+02 -.670E-01 -.126E+00 -.592E-01
-.896E+02 0.821E+01 -.922E+03 0.111E+03 0.227E+02 0.932E+03 -.217E+02 -.310E+02 -.105E+02 0.625E-01 0.591E-01 -.107E+00
0.101E+03 -.158E+03 -.720E+03 -.110E+03 0.185E+03 0.697E+03 0.889E+01 -.261E+02 0.228E+02 0.118E+00 -.100E+00 0.149E-01
-.962E+02 0.301E+02 -.924E+03 0.756E+02 -.407E+02 0.952E+03 0.205E+02 0.109E+02 -.282E+02 -.419E-01 0.498E-01 -.277E+00
0.158E+03 -.402E+02 -.880E+03 -.172E+03 0.138E+01 0.884E+03 0.144E+02 0.390E+02 -.252E+01 0.164E+00 -.480E-01 -.327E+00
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.116E-01 0.364E-01 -.202E-01
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.102E-01 0.469E-03 -.442E-01
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.130E-01 0.243E-01 -.242E-01
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.927E-02 -.486E-02 -.424E-01
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.521E-02 0.223E-01 -.213E-01
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.323E-02 -.390E-03 -.414E-01
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.511E-02 0.184E-01 -.223E-01
-.418E+02 -.148E+02 0.212E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.273E-02 -.292E-02 -.414E-01
-.322E+02 0.417E+02 -.290E+02 0.378E+02 -.450E+02 0.247E+02 -.559E+01 0.330E+01 0.431E+01 -.204E-01 0.127E-01 0.333E-01
0.457E+02 0.549E+02 -.946E+02 -.515E+02 -.595E+02 0.912E+02 0.576E+01 0.466E+01 0.341E+01 0.125E-01 0.540E-02 0.299E-02
0.479E+02 -.763E+02 -.144E+03 -.529E+02 0.828E+02 0.144E+03 0.504E+01 -.649E+01 0.658E+00 -.680E-02 -.177E-01 -.105E-01
-.242E+02 0.753E+02 -.160E+03 0.266E+02 -.831E+02 0.161E+03 -.242E+01 0.776E+01 -.352E+00 0.994E-02 0.891E-02 -.202E-01
0.360E+02 -.961E+00 -.194E+03 -.406E+02 -.187E+01 0.200E+03 0.472E+01 0.284E+01 -.603E+01 0.203E-01 -.372E-02 -.188E-01
-.921E+02 -.154E+02 -.144E+03 0.100E+03 0.171E+02 0.143E+03 -.801E+01 -.171E+01 0.788E+00 -.862E-01 -.155E-01 -.305E-01
-.264E+02 -.606E+02 -.179E+03 0.309E+02 0.641E+02 0.185E+03 -.433E+01 -.401E+01 -.582E+01 0.214E-01 -.235E-01 -.642E-01
0.529E+02 -.867E+02 -.110E+03 -.569E+02 0.923E+02 0.105E+03 0.312E+01 -.537E+01 0.536E+01 0.196E-01 -.268E-01 -.485E-01
-----------------------------------------------------------------------------------------------
-.107E+03 -.888E+02 0.847E+02 -.568E-13 0.739E-12 0.185E-11 0.107E+03 0.887E+02 -.972E+02 -.443E-01 0.194E+00 0.126E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.015662 0.151961 0.306386
3.61639 1.20186 7.19583 -0.064181 -0.044822 0.147920
2.94325 0.85704 14.26042 0.007683 -0.004512 -0.020787
0.95336 3.86737 3.50655 -0.005841 -0.036970 0.128187
0.88511 3.71588 10.83686 -0.074278 0.475786 -0.424236
3.39957 3.60760 5.35624 -0.001714 0.007256 0.116785
3.34146 3.37388 12.55990 -0.131983 -0.040308 0.169946
1.23036 6.14443 8.94875 -0.134591 -0.232686 0.484399
3.67381 6.07690 7.18436 -0.024665 0.001395 0.266862
3.23388 5.75493 14.45726 0.183782 -0.013002 0.148109
1.08088 8.72505 3.43409 0.004069 -0.012510 0.114902
0.83505 8.52989 10.86021 0.421665 -0.241146 0.170422
3.47900 8.48857 5.35309 -0.004820 -0.039516 0.130274
3.35476 8.16841 12.63582 -0.043499 0.013886 -0.031559
6.06295 1.68164 9.06016 0.015791 -0.014587 0.010174
8.44711 0.95776 7.22042 0.091867 0.001415 0.114069
7.90593 1.20752 14.46450 -0.029743 0.005744 -0.005597
5.78885 3.58967 3.47989 0.041124 -0.037696 0.128846
5.82152 4.13223 10.79981 -0.337101 0.806130 -0.028944
8.22723 3.38064 5.37634 0.020637 0.033759 0.113162
8.14740 3.44702 12.55574 -0.083618 0.016345 0.045947
6.13485 6.60862 9.02305 -0.077364 -0.052562 0.334730
8.50944 5.88563 7.14719 0.095844 0.051810 0.246585
7.93748 6.40536 15.28005 0.102800 -0.023893 -0.080772
5.86005 8.46696 3.45793 0.043244 -0.006361 0.149326
5.72428 9.00627 10.85230 0.251541 -0.689741 0.719023
8.32562 8.27961 5.30484 -0.001598 -0.005884 0.096491
8.17260 8.34526 12.76855 -0.051395 -0.062517 0.137210
9.39849 3.77844 15.24512 -0.055259 0.030557 0.081352
5.25036 2.17084 15.23296 -0.039687 -0.028797 0.016677
5.51480 5.02088 16.55250 0.097607 0.209529 0.108943
0.67119 0.16173 2.42132 -0.000856 -0.000774 -0.014132
0.76780 0.29346 10.27278 -0.106819 0.020134 -0.115753
2.91128 2.35946 6.28834 0.000789 0.061093 -0.072014
2.93514 1.81248 12.92821 -0.001745 -0.085052 0.015615
1.47831 2.63152 2.52086 0.009720 0.027576 -0.036323
1.49556 2.70844 9.72226 -0.029068 -0.267979 -0.238444
4.04844 4.78404 6.27610 0.017945 -0.128446 -0.114560
3.46913 4.24952 13.92699 -0.018261 -0.044320 0.025443
4.50654 3.02370 4.31286 0.069654 -0.013629 -0.076876
4.34341 3.66693 11.26079 -0.317654 -0.650419 0.989173
2.14386 4.25717 4.55451 -0.091396 0.024898 -0.077845
1.90818 3.96244 12.03079 -0.032110 0.006551 -0.079625
2.57870 0.69806 8.34730 0.077457 -0.010475 -0.129243
1.45881 0.69938 14.93026 0.116363 -0.028554 -0.068841
0.11021 1.42344 7.87481 -0.102284 0.006625 -0.142507
8.73427 2.25391 15.43298 0.022002 0.068585 -0.028539
0.46855 5.08377 2.57039 0.006709 0.009616 -0.012270
0.66453 5.14960 10.10374 -0.278507 0.240386 -0.588390
2.97805 7.24526 6.28421 -0.017973 0.106012 -0.117779
3.72367 6.70928 13.21880 0.000515 -0.002477 -0.190833
1.58928 7.44464 2.49881 0.006991 -0.011720 -0.031335
1.37728 7.59736 9.65529 -0.038473 0.087499 -0.100149
4.08337 9.68223 6.28579 0.017765 -0.085370 -0.086629
3.65738 9.19924 13.85307 -0.086508 0.114068 0.087471
4.61780 7.90053 4.34818 0.056770 0.011271 -0.064446
4.25961 8.49336 11.33067 0.275857 0.060265 -0.265921
2.24916 9.12422 4.50229 -0.075964 0.027190 -0.073453
1.80199 8.40217 12.17187 0.016908 -0.011514 -0.039301
2.67365 5.63953 8.39714 0.121019 0.028251 -0.188159
0.25361 6.27231 7.66067 -0.077797 0.061409 -0.203709
8.98516 5.24558 15.92102 0.034857 -0.015840 -0.062090
5.41072 9.63904 2.44869 0.010342 -0.003371 -0.029081
5.58200 0.79556 10.34351 0.098407 -0.003495 0.139158
7.93904 1.91280 6.00913 -0.032234 0.076665 -0.065723
7.63337 1.96376 13.02960 0.018581 -0.062202 0.077721
6.31234 2.32119 2.53686 -0.016358 0.012703 -0.031186
6.39338 3.17739 9.61049 0.091956 -0.113637 0.081413
8.53974 4.34863 6.64330 -0.022444 -0.142209 -0.144303
8.97390 4.17971 13.72357 0.032590 0.062963 0.057788
9.47558 3.22251 4.35528 0.098717 -0.012821 -0.090218
9.19630 3.19497 11.41241 1.130050 -0.350222 -1.878891
6.95325 3.96298 4.55802 -0.085333 0.017128 -0.073723
6.85710 4.25482 12.05062 0.023121 0.021514 -0.038526
7.36775 0.96360 8.43014 -0.034619 0.008127 -0.032966
6.48697 1.03942 15.28780 0.018574 -0.047430 -0.045328
4.92637 1.82554 7.91693 0.014949 0.002368 -0.027435
3.82208 1.44839 15.52043 -0.089436 -0.004848 -0.165312
5.37401 4.77851 2.47698 -0.002849 0.020127 -0.049571
5.70209 5.65574 10.26315 -0.182474 0.120653 -0.449296
8.02405 6.79255 5.89061 -0.038675 0.092214 -0.104006
8.13611 7.00373 13.73165 -0.026667 -0.018568 0.096001
6.35244 7.18407 2.51896 0.009978 0.008366 -0.034266
6.29235 8.10836 9.62738 0.012318 0.067174 -0.168601
8.64195 9.21814 6.59683 0.002856 -0.083282 -0.093771
8.60052 9.53881 13.92867 -0.038578 0.090094 -0.003752
9.57290 8.14634 4.28435 0.110187 -0.010012 -0.079658
9.10077 8.08767 11.38626 -0.804114 0.408499 1.785733
7.05564 8.87635 4.48975 -0.100998 0.044735 -0.093128
6.72945 8.83861 12.16307 0.067288 -0.006846 -0.004434
7.53745 6.07474 8.42896 0.028343 -0.023210 -0.121590
6.49287 5.68498 15.37509 0.123255 0.016957 -0.211844
5.04257 6.65376 7.83014 -0.050299 0.012780 -0.158543
4.11279 5.81396 15.83246 0.456743 -0.171345 -0.313209
5.36042 3.40563 16.25766 0.042190 0.040680 0.067789
5.26768 2.63394 13.64572 -0.026552 -0.033617 0.048251
8.10692 7.61086 16.38589 -0.019856 0.055993 -0.014811
1.17607 3.57272 15.76764 0.057674 0.025830 0.026254
1.73726 6.32281 14.77521 -0.250068 0.041082 0.056392
6.54788 4.96547 17.92996 -0.188591 0.331890 -0.462780
4.31662 5.68536 18.02340 0.148112 0.054526 1.147290
0.97890 1.10553 2.51757 -0.000745 -0.022704 -0.004714
1.91994 2.91559 1.70414 0.005141 -0.018540 0.010339
0.90863 5.97807 2.57133 0.002215 -0.006280 0.002435
2.02044 7.69333 1.66475 -0.002576 -0.014697 0.027649
5.74587 0.83143 2.53578 0.003369 -0.014578 -0.018749
6.68857 2.58671 1.68167 0.002106 -0.012561 0.011487
5.74850 5.70069 2.54215 0.011400 0.005409 0.001359
6.74205 7.43679 1.66582 0.008935 -0.020785 0.020885
5.98437 2.20528 13.12530 -0.025812 0.011702 0.002775
0.78271 0.14179 14.49856 -0.042370 -0.004313 0.011077
7.50108 8.36487 16.28084 0.082998 0.019202 0.014109
1.44599 2.63119 15.79649 0.007955 0.007055 -0.023916
1.19253 5.96420 15.50157 0.211175 0.003839 -0.039851
7.49102 5.17038 17.80557 -0.015697 -0.078914 -0.221210
4.82305 6.17845 18.69954 0.258232 -0.458795 0.184965
3.95865 6.34987 17.40008 -0.900299 0.236085 -0.369839
-----------------------------------------------------------------------------------
total drift: 0.081823 0.054204 0.055311
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.9433565314 eV
energy without entropy= -845.9927292612 energy(sigma->0) = -845.95981411
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.981 0.497 2.108
4 0.627 0.983 0.504 2.113
5 0.625 0.999 0.532 2.156
6 0.619 0.975 0.509 2.103
7 0.607 0.933 0.479 2.018
8 0.620 0.983 0.518 2.121
9 0.619 0.979 0.513 2.111
10 0.626 0.983 0.507 2.116
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.115
13 0.619 0.975 0.509 2.102
14 0.624 0.988 0.518 2.130
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.124
17 0.619 0.947 0.472 2.039
18 0.629 0.983 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.982 0.520 2.119
21 0.637 1.034 0.560 2.231
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.939 0.463 2.020
25 0.629 0.983 0.501 2.112
26 0.616 0.967 0.503 2.086
27 0.617 0.981 0.519 2.117
28 0.599 0.890 0.431 1.920
29 0.624 0.958 0.475 2.057
30 0.625 0.971 0.492 2.088
31 0.589 0.866 0.422 1.876
32 1.239 2.976 0.009 4.224
33 1.232 2.998 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.235 2.976 0.006 4.217
36 1.238 2.973 0.010 4.221
37 1.234 3.000 0.006 4.240
38 1.233 2.996 0.005 4.234
39 1.236 3.008 0.006 4.250
40 1.235 2.991 0.006 4.231
41 1.233 2.981 0.005 4.220
42 1.234 2.992 0.005 4.231
43 1.237 3.008 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.240 2.968 0.010 4.217
46 1.230 3.005 0.005 4.240
47 1.237 2.961 0.006 4.203
48 1.239 2.974 0.009 4.222
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.236 2.991 0.006 4.233
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.232
57 1.232 3.001 0.005 4.238
58 1.234 2.993 0.005 4.232
59 1.233 2.990 0.005 4.228
60 1.236 2.989 0.006 4.230
61 1.233 3.002 0.005 4.240
62 1.241 2.947 0.006 4.193
63 1.239 2.973 0.009 4.222
64 1.235 2.992 0.006 4.232
65 1.234 2.998 0.006 4.237
66 1.242 2.990 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.241 2.998 0.007 4.246
71 1.230 3.007 0.005 4.241
72 1.233 3.024 0.006 4.262
73 1.233 2.996 0.005 4.234
74 1.238 2.998 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.240 2.953 0.006 4.199
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.221
79 1.239 2.975 0.009 4.223
80 1.234 3.001 0.006 4.240
81 1.235 2.995 0.006 4.236
82 1.229 2.965 0.004 4.198
83 1.238 2.973 0.010 4.221
84 1.233 2.999 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.233 2.946 0.005 4.184
87 1.229 3.010 0.004 4.244
88 1.238 2.957 0.006 4.201
89 1.233 2.995 0.005 4.234
90 1.229 2.980 0.004 4.214
91 1.231 3.007 0.005 4.244
92 1.240 2.978 0.006 4.223
93 1.231 3.007 0.005 4.243
94 1.238 2.962 0.005 4.206
95 1.229 2.995 0.005 4.229
96 1.246 2.980 0.010 4.236
97 1.245 2.950 0.011 4.206
98 1.245 2.958 0.011 4.215
99 1.241 2.964 0.010 4.215
100 1.246 2.928 0.010 4.184
101 1.257 2.959 0.016 4.232
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 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 0.153 0.005 0.000 0.158
117 0.148 0.006 0.000 0.155
--------------------------------------------------
tot 108.10 239.21 16.06 363.38
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1133.071
User time (sec): 851.819
System time (sec): 281.252
Elapsed time (sec): 1134.651
Maximum memory used (kb): 957928.
Average memory used (kb): N/A
Minor page faults: 413016
Major page faults: 0
Voluntary context switches: 39355