iterations/neb0_image05_iter28_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 04:50:22
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 78 1.64 35 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 1.60 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 0.344 0.349 0.537- 39 1.63 43 1.65 35 1.66 41 1.68
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 0.330 0.593 0.618- 39 1.62 99 1.64 94 1.64 51 1.65
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 0.343 0.839 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 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 68 1.63 74 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.656 0.651- 92 1.62 97 1.64 82 1.66 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 1.66 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.220 0.651- 95 1.62 78 1.62 96 1.65 76 1.69
31 0.570 0.516 0.707- 95 1.65 92 1.65 100 1.70 94 1.83
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 0.302 0.188 0.552- 3 1.65 7 1.66
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.358 0.439 0.596- 10 1.62 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 1.68
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.65
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.378 0.688 0.564- 14 1.62 10 1.65
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.865 0.520- 14 1.63 12 1.63
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.924 0.539 0.679- 29 1.67 24 1.69
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.200 0.556- 21 1.64 17 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.436 0.515- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.666 0.100 0.651- 17 1.65 30 1.69
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.662- 30 1.62 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.834 0.718 0.586- 28 1.66 24 1.66
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.886 0.979 0.594- 17 1.66 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.68
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.665 0.581 0.655- 24 1.62 31 1.65
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.417 0.599 0.678- 10 1.64 31 1.83
95 0.555 0.350 0.694- 30 1.62 31 1.65
96 0.542 0.269 0.583- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.171 0.646 0.627- 114 0.97 10 1.64
100 0.674 0.495 0.764- 115 0.98 31 1.70
101 0.443 0.623 0.774- 116 0.93 117 1.07
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.615 0.228 0.560- 96 0.98
111 0.081 0.014 0.619- 45 0.98
112 0.768 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.118 0.614 0.660- 99 0.97
115 0.769 0.527 0.766- 100 0.98
116 0.498 0.615 0.806- 101 0.93
117 0.405 0.648 0.732- 101 1.07
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
0.303043650 0.087892850 0.608934190
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.344398540 0.349173810 0.537380140
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.329539740 0.593331050 0.618491520
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343368010 0.838737220 0.538960020
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.812870360 0.121821950 0.616854430
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835858060 0.353200110 0.535942290
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.813358920 0.655584270 0.651433280
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838870490 0.855936330 0.544763230
0.965098250 0.387458430 0.650717250
0.541989810 0.220352100 0.651061310
0.570195930 0.515705200 0.706843090
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302350980 0.187512230 0.552186900
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.357696540 0.439009940 0.595728780
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195980270 0.406601050 0.513947680
0.264636230 0.071637870 0.356300840
0.150695550 0.071898420 0.637262440
0.011309780 0.146078830 0.336132900
0.896225460 0.230831180 0.658331550
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.378010530 0.687918020 0.563850360
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374725640 0.943957550 0.591401040
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184636180 0.864790670 0.519661480
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.923645850 0.539377490 0.679018130
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.784008250 0.200437720 0.555978150
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920182780 0.428850780 0.585948980
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703663380 0.436167120 0.514513450
0.756106810 0.098888730 0.359836870
0.666418320 0.099679590 0.651256020
0.505562790 0.187344010 0.337930610
0.394152120 0.148378860 0.662349240
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834124890 0.717783190 0.585971290
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886378680 0.978528300 0.593589440
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.691003480 0.907221250 0.519261250
0.773522520 0.623413830 0.359786520
0.665003950 0.581050860 0.655047450
0.517488120 0.682834440 0.334225970
0.417351300 0.599095050 0.678081190
0.555071680 0.350039250 0.693699850
0.541559010 0.268940980 0.583428850
0.829308360 0.778900790 0.698683230
0.121246060 0.365776060 0.673011600
0.171401330 0.645829740 0.627480930
0.674003260 0.495369620 0.764364190
0.443443620 0.623496060 0.773803860
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
0.614775950 0.227827890 0.560074800
0.080901140 0.014467310 0.618962500
0.768491270 0.857368790 0.694928970
0.148588420 0.269192710 0.674587620
0.118135490 0.613839720 0.660081330
0.769301770 0.527336960 0.766285050
0.497855280 0.614635530 0.805988870
0.404569870 0.647704370 0.732387550
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
0.30304365 0.08789285 0.60893419
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34439854 0.34917381 0.53738014
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32953974 0.59333105 0.61849152
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34336801 0.83873722 0.53896002
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81287036 0.12182195 0.61685443
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83585806 0.35320011 0.53594229
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81335892 0.65558427 0.65143328
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83887049 0.85593633 0.54476323
0.96509825 0.38745843 0.65071725
0.54198981 0.22035210 0.65106131
0.57019593 0.51570520 0.70684309
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30235098 0.18751223 0.55218690
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35769654 0.43900994 0.59572878
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19598027 0.40660105 0.51394768
0.26463623 0.07163787 0.35630084
0.15069555 0.07189842 0.63726244
0.01130978 0.14607883 0.33613290
0.89622546 0.23083118 0.65833155
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37801053 0.68791802 0.56385036
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37472564 0.94395755 0.59140104
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18463618 0.86479067 0.51966148
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92364585 0.53937749 0.67901813
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78400825 0.20043772 0.55597815
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92018278 0.42885078 0.58594898
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70366338 0.43616712 0.51451345
0.75610681 0.09888873 0.35983687
0.66641832 0.09967959 0.65125602
0.50556279 0.18734401 0.33793061
0.39415212 0.14837886 0.66234924
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83412489 0.71778319 0.58597129
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88637868 0.97852830 0.59358944
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69100348 0.90722125 0.51926125
0.77352252 0.62341383 0.35978652
0.66500395 0.58105086 0.65504745
0.51748812 0.68283444 0.33422597
0.41735130 0.59909505 0.67808119
0.55507168 0.35003925 0.69369985
0.54155901 0.26894098 0.58342885
0.82930836 0.77890079 0.69868323
0.12124606 0.36577606 0.67301160
0.17140133 0.64582974 0.62748093
0.67400326 0.49536962 0.76436419
0.44344362 0.62349606 0.77380386
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
0.61477595 0.22782789 0.56007480
0.08090114 0.01446731 0.61896250
0.76849127 0.85736879 0.69492897
0.14858842 0.26919271 0.67458762
0.11813549 0.61383972 0.66008133
0.76930177 0.52733696 0.76628505
0.49785528 0.61463553 0.80598887
0.40456987 0.64770437 0.73238755
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95295430 0.85645606 14.26591534
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.35592958 3.40246134 12.58956996
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.21114068 5.78160762 14.48982141
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34588777 8.17292387 12.62658288
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.92086891 1.18707206 14.45146819
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14486841 3.44169490 12.55588447
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.92562959 6.38822291 15.26157043
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17422249 8.34051750 12.76253863
9.40422618 3.77551893 15.24479550
5.28132215 2.14718138 15.25285603
5.55617160 5.02519649 16.55969372
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94620470 1.82717917 12.93645799
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.48550955 4.27785334 13.95654322
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90969446 3.96205074 12.04060178
2.57870011 0.69806233 8.34730206
1.46842566 0.70060121 14.92958052
0.11020612 1.42343886 7.87481402
8.73310767 2.24929288 15.42318089
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.68345557 6.70329332 13.20970580
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65144655 9.19822443 13.85515432
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79915402 8.42679702 12.17446286
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.00030073 5.25586686 15.90781946
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63962727 1.95312928 13.02527819
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96655547 4.17885923 13.72742520
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85672115 4.25015199 12.05385646
7.36774671 0.96360343 8.43014304
6.49379336 0.97130982 15.25741763
4.92636561 1.82553998 7.91693019
3.84074439 1.44585109 15.51730604
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.12797985 6.99430909 13.72794787
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63715750 9.53509288 13.90642345
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73335903 8.84025417 12.16508640
7.53745096 6.07474385 8.42896346
6.48001129 5.66194552 15.34624204
5.04256984 6.65375729 7.83013907
4.06680462 5.83777388 15.88586913
5.40879607 3.41089446 16.25177810
5.27712429 2.62064697 13.66838440
8.08104604 7.58985855 16.36852713
1.18146041 3.56423898 15.76710040
1.67018941 6.29317165 14.70042243
6.56770345 4.82704010 17.90727965
4.32105654 6.07554513 18.12842921
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
5.99057359 2.22002787 13.12125319
0.78832660 0.14097410 14.50085538
7.48842485 8.35447585 16.28057353
1.44789311 2.62309991 15.80402289
1.15115002 5.98145066 15.46417417
7.49632262 5.13854009 17.95228094
4.85126116 5.98920529 18.88244933
3.94225828 6.31143865 17.15814116
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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 : 2892
total energy-change (2. order) : 0.4235797E+04 (-0.2385913E+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 = 46065.44346081
-Hartree energ DENC = -76178.23368193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97939273
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01254960
eigenvalues EBANDS = -1924.46433872
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.79729889 eV
energy without entropy = 4235.78474929 energy(sigma->0) = 4235.79311569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4660765E+04 (-0.4565096E+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 = 46065.44346081
-Hartree energ DENC = -76178.23368193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97939273
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01486805
eigenvalues EBANDS = -6585.23192488
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.96796881 eV
energy without entropy = -424.98283686 energy(sigma->0) = -424.97292482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5160804E+03 (-0.5137741E+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 = 46065.44346081
-Hartree energ DENC = -76178.23368193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97939273
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01356719
eigenvalues EBANDS = -7101.31102468
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.04836948 eV
energy without entropy = -941.06193666 energy(sigma->0) = -941.05289187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1241961E+02 (-0.1237200E+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 = 46065.44346081
-Hartree energ DENC = -76178.23368193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97939273
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01362077
eigenvalues EBANDS = -7113.73068377
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.46797498 eV
energy without entropy = -953.48159575 energy(sigma->0) = -953.47251524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4090395E+00 (-0.4084738E+00)
number of electron 560.0000048 magnetization
augmentation part 51.9219648 magnetization
Broyden mixing:
rms(total) = 0.81033E+01 rms(broyden)= 0.80977E+01
rms(prec ) = 0.84160E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -76178.23368193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97939273
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01356303
eigenvalues EBANDS = -7114.13966555
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.87701451 eV
energy without entropy = -953.89057754 energy(sigma->0) = -953.88153552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081620E+03 (-0.4708559E+02)
number of electron 560.0000046 magnetization
augmentation part 42.2647890 magnetization
Broyden mixing:
rms(total) = 0.37491E+01 rms(broyden)= 0.37468E+01
rms(prec ) = 0.37818E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1314
1.1314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -77491.39450312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.79711573
PAW double counting = 45769.38067425 -45372.76612763
entropy T*S EENTRO = 0.01172307
eigenvalues EBANDS = -5752.90455431
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.71504020 eV
energy without entropy = -845.72676327 energy(sigma->0) = -845.71894789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4210621E+00 (-0.1449173E+01)
number of electron 560.0000047 magnetization
augmentation part 41.5838815 magnetization
Broyden mixing:
rms(total) = 0.14545E+01 rms(broyden)= 0.14543E+01
rms(prec ) = 0.14829E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2729
1.2729 1.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -77705.35277092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.75640806
PAW double counting = 65209.42147925 -64812.48747161
entropy T*S EENTRO = 0.01163528
eigenvalues EBANDS = -5549.80389001
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.29397814 eV
energy without entropy = -845.30561342 energy(sigma->0) = -845.29785657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3377056E+00 (-0.9585178E-01)
number of electron 560.0000046 magnetization
augmentation part 41.7955468 magnetization
Broyden mixing:
rms(total) = 0.59834E+00 rms(broyden)= 0.59832E+00
rms(prec ) = 0.61615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5579
1.0854 1.0854 2.5031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -77809.48571847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.63903129
PAW double counting = 75025.37256293 -74628.50264075
entropy T*S EENTRO = 0.01277065
eigenvalues EBANDS = -5449.15290996
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.95627250 eV
energy without entropy = -844.96904315 energy(sigma->0) = -844.96052938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.6259581E-01 (-0.4267952E-01)
number of electron 560.0000046 magnetization
augmentation part 41.7202533 magnetization
Broyden mixing:
rms(total) = 0.85742E-01 rms(broyden)= 0.85693E-01
rms(prec ) = 0.98511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4881
2.5169 1.0332 1.0332 1.3691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -77944.48892217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54656025
PAW double counting = 82851.82731038 -82455.54157581
entropy T*S EENTRO = 0.01582428
eigenvalues EBANDS = -5319.41350543
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.89367669 eV
energy without entropy = -844.90950097 energy(sigma->0) = -844.89895145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.4573957E-02 (-0.6910205E-02)
number of electron 560.0000047 magnetization
augmentation part 41.6813154 magnetization
Broyden mixing:
rms(total) = 0.60445E-01 rms(broyden)= 0.60386E-01
rms(prec ) = 0.72258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3666
2.5509 1.5775 1.0157 1.0157 0.6732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -77971.52280878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.06792253
PAW double counting = 82420.91219331 -82024.58810018
entropy T*S EENTRO = 0.02200643
eigenvalues EBANDS = -5292.94094784
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88910274 eV
energy without entropy = -844.91110916 energy(sigma->0) = -844.89643821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) : 0.1032057E-01 (-0.9083829E-03)
number of electron 560.0000047 magnetization
augmentation part 41.6949972 magnetization
Broyden mixing:
rms(total) = 0.43368E-01 rms(broyden)= 0.43292E-01
rms(prec ) = 0.57359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3587
2.5325 1.7050 1.0117 1.0117 0.9455 0.9455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -77986.18471672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.18850475
PAW double counting = 82241.84227374 -81845.44215819
entropy T*S EENTRO = 0.03062658
eigenvalues EBANDS = -5278.47394413
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.87878217 eV
energy without entropy = -844.90940875 energy(sigma->0) = -844.88899103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) :-0.2101209E-02 (-0.1211119E-02)
number of electron 560.0000043 magnetization
augmentation part 41.6932750 magnetization
Broyden mixing:
rms(total) = 0.90776E-01 rms(broyden)= 0.90233E-01
rms(prec ) = 0.10200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
2.4565 2.3742 1.0471 1.0471 0.9460 0.9460 0.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -78001.09514340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27361435
PAW double counting = 82074.39210863 -81677.96164261
entropy T*S EENTRO = 0.03661964
eigenvalues EBANDS = -5263.68707179
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88088338 eV
energy without entropy = -844.91750302 energy(sigma->0) = -844.89308993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.8490210E-02 (-0.8352936E-03)
number of electron 560.0000043 magnetization
augmentation part 41.6917853 magnetization
Broyden mixing:
rms(total) = 0.79213E-01 rms(broyden)= 0.79195E-01
rms(prec ) = 0.89836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2538
2.5491 2.5491 1.0750 1.0750 0.9016 0.9016 0.4893 0.4893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -78014.48801788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38913641
PAW double counting = 81876.66456899 -81480.19130186
entropy T*S EENTRO = 0.03966570
eigenvalues EBANDS = -5250.44707633
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.87239317 eV
energy without entropy = -844.91205886 energy(sigma->0) = -844.88561507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) : 0.7391795E-02 (-0.9119335E-03)
number of electron 560.0000046 magnetization
augmentation part 41.6962482 magnetization
Broyden mixing:
rms(total) = 0.17602E-01 rms(broyden)= 0.16538E-01
rms(prec ) = 0.25137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2358
2.6420 2.5521 1.0863 1.0863 0.9514 0.9514 0.7199 0.7199 0.4126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -78022.63389156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42934485
PAW double counting = 81844.60018437 -81448.09536154
entropy T*S EENTRO = 0.04251640
eigenvalues EBANDS = -5242.36842569
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.86500137 eV
energy without entropy = -844.90751777 energy(sigma->0) = -844.87917350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) :-0.2521182E-03 (-0.2517109E-03)
number of electron 560.0000045 magnetization
augmentation part 41.6952475 magnetization
Broyden mixing:
rms(total) = 0.25979E-01 rms(broyden)= 0.25860E-01
rms(prec ) = 0.36891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2008
2.7858 2.5138 1.1038 1.1038 1.0119 1.0119 0.7525 0.7525 0.4420 0.5297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -78027.44674445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45099250
PAW double counting = 81863.80486238 -81467.29531372
entropy T*S EENTRO = 0.05676239
eigenvalues EBANDS = -5237.59644440
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.86525349 eV
energy without entropy = -844.92201588 energy(sigma->0) = -844.88417429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3687
total energy-change (2. order) :-0.3172553E-02 (-0.1046266E-03)
number of electron 560.0000045 magnetization
augmentation part 41.6951581 magnetization
Broyden mixing:
rms(total) = 0.33009E-01 rms(broyden)= 0.32865E-01
rms(prec ) = 0.39830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
2.7030 2.5410 0.6813 1.1228 1.1228 0.9911 0.9911 0.8977 0.8977 0.4926
0.4926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -78030.68908664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47290287
PAW double counting = 81851.62607485 -81455.11254419
entropy T*S EENTRO = 0.04257473
eigenvalues EBANDS = -5234.36897948
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.86842604 eV
energy without entropy = -844.91100078 energy(sigma->0) = -844.88261762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) :-0.3859988E-03 (-0.1626324E-03)
number of electron 560.0000046 magnetization
augmentation part 41.6958605 magnetization
Broyden mixing:
rms(total) = 0.12493E-01 rms(broyden)= 0.12146E-01
rms(prec ) = 0.18110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2276
2.9981 2.5709 0.7715 1.2512 1.1863 1.0663 1.0663 1.0201 1.0201 0.7172
0.5317 0.5317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -78032.75374686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47539803
PAW double counting = 81872.51590761 -81476.00082430
entropy T*S EENTRO = 0.03696617
eigenvalues EBANDS = -5232.30314451
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.86881204 eV
energy without entropy = -844.90577822 energy(sigma->0) = -844.88113410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) :-0.4081149E-02 (-0.1765136E-03)
number of electron 560.0000046 magnetization
augmentation part 41.6949009 magnetization
Broyden mixing:
rms(total) = 0.15931E-01 rms(broyden)= 0.15864E-01
rms(prec ) = 0.19010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
3.1827 2.5389 0.7902 1.7235 1.3724 1.3724 1.1110 1.0740 0.8501 0.8501
0.6634 0.5349 0.5349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -78043.40521076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51460286
PAW double counting = 81895.75505074 -81499.22866109
entropy T*S EENTRO = 0.03246032
eigenvalues EBANDS = -5221.70176706
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.87289319 eV
energy without entropy = -844.90535351 energy(sigma->0) = -844.88371330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3804
total energy-change (2. order) :-0.3592613E-02 (-0.9834191E-04)
number of electron 560.0000046 magnetization
augmentation part 41.6957521 magnetization
Broyden mixing:
rms(total) = 0.11229E-01 rms(broyden)= 0.11215E-01
rms(prec ) = 0.13141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3500
3.7364 2.6300 2.0848 2.0848 0.7955 0.9278 0.9278 1.0311 1.0311 0.9463
0.9463 0.7064 0.5257 0.5257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -78049.78332725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52141211
PAW double counting = 81926.34432884 -81529.81789159
entropy T*S EENTRO = 0.02929407
eigenvalues EBANDS = -5215.33093379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.87648580 eV
energy without entropy = -844.90577988 energy(sigma->0) = -844.88625050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3804
total energy-change (2. order) :-0.3135012E-02 (-0.5980921E-04)
number of electron 560.0000046 magnetization
augmentation part 41.6941118 magnetization
Broyden mixing:
rms(total) = 0.11626E-01 rms(broyden)= 0.11620E-01
rms(prec ) = 0.13210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4201
4.4556 2.6219 2.4486 2.2149 0.7974 1.0589 1.0589 1.0893 1.0893 1.0148
0.8509 0.8509 0.6851 0.5326 0.5326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -78054.31127708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53700731
PAW double counting = 81928.65857012 -81532.13777965
entropy T*S EENTRO = 0.02707352
eigenvalues EBANDS = -5210.81384684
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.87962082 eV
energy without entropy = -844.90669434 energy(sigma->0) = -844.88864532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) :-0.2317411E-02 (-0.6986239E-04)
number of electron 560.0000046 magnetization
augmentation part 41.6939467 magnetization
Broyden mixing:
rms(total) = 0.13452E-01 rms(broyden)= 0.13449E-01
rms(prec ) = 0.15252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4298
4.7560 2.7547 2.5491 2.3314 0.7981 1.1695 1.1695 1.1004 0.9927 0.9927
0.8742 0.8742 0.7890 0.5289 0.5289 0.6676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -78057.09808516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53927170
PAW double counting = 81927.44623575 -81530.92797509
entropy T*S EENTRO = 0.02586841
eigenvalues EBANDS = -5208.02788565
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88193823 eV
energy without entropy = -844.90780664 energy(sigma->0) = -844.89056103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.1500027E-02 (-0.1337070E-03)
number of electron 560.0000046 magnetization
augmentation part 41.6941080 magnetization
Broyden mixing:
rms(total) = 0.15345E-01 rms(broyden)= 0.15343E-01
rms(prec ) = 0.17504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4300
5.1841 2.6897 2.5163 0.8969 0.8044 1.7975 1.7975 1.1014 1.1014 0.9030
0.9030 0.9803 0.9803 0.9002 0.6947 0.5301 0.5301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -78058.16049409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53727158
PAW double counting = 81922.53273926 -81526.01584923
entropy T*S EENTRO = 0.02530617
eigenvalues EBANDS = -5206.96304376
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88343825 eV
energy without entropy = -844.90874443 energy(sigma->0) = -844.89187365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.8705081E-03 (-0.1632403E-03)
number of electron 560.0000046 magnetization
augmentation part 41.6944052 magnetization
Broyden mixing:
rms(total) = 0.15606E-01 rms(broyden)= 0.15601E-01
rms(prec ) = 0.17144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3434
5.1833 2.6600 2.5261 1.7663 1.7663 1.1099 1.1099 0.9777 0.9777 0.9049
0.9049 0.9098 0.6930 0.5301 0.5301 0.7857 0.7535 0.0920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -78058.15551901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53773336
PAW double counting = 81925.77022974 -81529.25197295
entropy T*S EENTRO = 0.02583590
eigenvalues EBANDS = -5206.96950659
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88256775 eV
energy without entropy = -844.90840365 energy(sigma->0) = -844.89117971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6262791E-04 (-0.3041384E-04)
number of electron 560.0000046 magnetization
augmentation part 41.6946112 magnetization
Broyden mixing:
rms(total) = 0.14488E-01 rms(broyden)= 0.14488E-01
rms(prec ) = 0.15980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3259
5.5308 2.7125 2.5002 1.2145 0.8001 1.7893 1.7893 1.0814 1.0814 0.9084
0.9084 0.9739 0.9739 0.8751 0.6962 0.5299 0.5299 0.0665 0.2312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -78058.16388694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53779114
PAW double counting = 81925.75421144 -81529.23596516
entropy T*S EENTRO = 0.02582462
eigenvalues EBANDS = -5206.96123727
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88263037 eV
energy without entropy = -844.90845499 energy(sigma->0) = -844.89123858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2193
total energy-change (2. order) : 0.2460968E-03 (-0.1476171E-05)
number of electron 560.0000046 magnetization
augmentation part 41.6946259 magnetization
Broyden mixing:
rms(total) = 0.14282E-01 rms(broyden)= 0.14282E-01
rms(prec ) = 0.15696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
5.6133 2.5866 2.7155 2.5038 1.7963 1.7963 0.7992 1.0820 1.0820 0.9138
0.9138 0.9634 0.9634 0.9001 0.6946 0.5301 0.5301 0.5986 0.5986 0.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -78058.23975440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53926259
PAW double counting = 81930.07746535 -81533.55903530
entropy T*S EENTRO = 0.02606844
eigenvalues EBANDS = -5206.88702277
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88238428 eV
energy without entropy = -844.90845271 energy(sigma->0) = -844.89107376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4659
total energy-change (2. order) : 0.1241467E-02 (-0.8226471E-04)
number of electron 560.0000046 magnetization
augmentation part 41.6942447 magnetization
Broyden mixing:
rms(total) = 0.11099E-01 rms(broyden)= 0.11090E-01
rms(prec ) = 0.12148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4460
6.0769 3.5847 2.8630 2.4932 0.7992 1.6567 1.6567 0.8980 0.8980 1.1233
1.1233 0.9838 0.9838 0.8921 0.8921 0.8856 0.5302 0.5302 0.7124 0.7124
0.0703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -78058.03886818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54678038
PAW double counting = 81944.83499000 -81548.31863341
entropy T*S EENTRO = 0.02979887
eigenvalues EBANDS = -5207.09584229
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88114281 eV
energy without entropy = -844.91094169 energy(sigma->0) = -844.89107577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) : 0.6069348E-03 (-0.2185875E-03)
number of electron 560.0000046 magnetization
augmentation part 41.6934301 magnetization
Broyden mixing:
rms(total) = 0.12006E-01 rms(broyden)= 0.11976E-01
rms(prec ) = 0.13559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4230
6.1830 3.7997 2.8794 2.4572 0.7991 1.5529 1.5529 1.0546 1.0546 1.1682
1.1682 0.9781 0.9781 0.8918 0.8918 0.9287 0.7159 0.7159 0.5303 0.5303
0.4038 0.0703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -78057.88697930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54743120
PAW double counting = 81946.53394481 -81550.01834907
entropy T*S EENTRO = 0.03594569
eigenvalues EBANDS = -5207.25316101
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88053588 eV
energy without entropy = -844.91648156 energy(sigma->0) = -844.89251777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.1195540E-03 (-0.1612487E-03)
number of electron 560.0000046 magnetization
augmentation part 41.6931026 magnetization
Broyden mixing:
rms(total) = 0.12443E-01 rms(broyden)= 0.12432E-01
rms(prec ) = 0.14486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3984
6.2740 4.1173 2.8486 2.4671 0.7991 1.4998 1.4998 1.0637 1.0637 1.2309
1.1443 1.0105 1.0105 0.8949 0.8949 0.8692 0.8692 0.7049 0.5303 0.5303
0.3846 0.3846 0.0703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -78057.78040251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54673044
PAW double counting = 81947.33205734 -81550.81613726
entropy T*S EENTRO = 0.03855442
eigenvalues EBANDS = -5207.36185057
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88041632 eV
energy without entropy = -844.91897074 energy(sigma->0) = -844.89326780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2787
total energy-change (2. order) : 0.3676741E-03 (-0.1145070E-05)
number of electron 560.0000046 magnetization
augmentation part 41.6930724 magnetization
Broyden mixing:
rms(total) = 0.15681E-01 rms(broyden)= 0.15671E-01
rms(prec ) = 0.18518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4119
6.3426 4.8110 2.8946 2.4846 0.7991 1.4319 1.4319 1.1787 1.1787 1.2116
1.2116 0.9931 0.9931 0.9015 0.9015 0.8287 0.8287 0.7321 0.5302 0.5302
0.5757 0.5757 0.4491 0.0703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -78057.74787318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54715524
PAW double counting = 81950.49515949 -81553.97930191
entropy T*S EENTRO = 0.04171061
eigenvalues EBANDS = -5207.39753071
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88004865 eV
energy without entropy = -844.92175926 energy(sigma->0) = -844.89395219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 4506
total energy-change (2. order) : 0.3850895E-02 ( 0.2031852E-04)
number of electron 560.0000045 magnetization
augmentation part 41.6925615 magnetization
Broyden mixing:
rms(total) = 0.39216E-01 rms(broyden)= 0.39092E-01
rms(prec ) = 0.47786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3995
6.4574 4.3520 2.8975 2.4853 0.7991 1.6766 1.6766 1.3385 1.3385 0.8104
0.8104 1.1362 1.1362 0.9780 0.9780 0.8817 0.8817 0.8778 0.6848 0.5302
0.5302 0.6312 0.6312 0.3970 0.0703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -78057.28433964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54908889
PAW double counting = 81959.48426393 -81562.96955125
entropy T*S EENTRO = 0.06090376
eigenvalues EBANDS = -5207.87719525
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.87619775 eV
energy without entropy = -844.93710151 energy(sigma->0) = -844.89649901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3966
total energy-change (2. order) :-0.2952882E-02 ( 0.4227287E-04)
number of electron 560.0000046 magnetization
augmentation part 41.6928004 magnetization
Broyden mixing:
rms(total) = 0.19691E-01 rms(broyden)= 0.19613E-01
rms(prec ) = 0.23611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4289
6.9158 4.4568 2.9764 2.4771 0.7991 1.5926 1.5926 1.5836 1.5836 1.4512
0.8636 0.8636 0.8892 0.8892 0.9912 0.9912 0.9773 0.9313 0.9313 0.6948
0.5303 0.5303 0.5631 0.5631 0.4416 0.0703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -78057.78452757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54777531
PAW double counting = 81957.54308720 -81561.02859344
entropy T*S EENTRO = 0.04585541
eigenvalues EBANDS = -5207.36337935
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.87915064 eV
energy without entropy = -844.92500605 energy(sigma->0) = -844.89443577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3867
total energy-change (2. order) :-0.1513573E-02 (-0.1293534E-04)
number of electron 560.0000046 magnetization
augmentation part 41.6929043 magnetization
Broyden mixing:
rms(total) = 0.14099E-01 rms(broyden)= 0.14044E-01
rms(prec ) = 0.16342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4241
7.3702 4.3987 3.0835 2.4831 0.7991 1.7822 1.5887 1.5887 1.3171 1.3171
0.8430 0.8430 1.0342 1.0342 1.0476 1.0476 0.8932 0.8932 0.7880 0.7880
0.6873 0.5302 0.5302 0.6174 0.6174 0.4562 0.0703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -78058.09019449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54545521
PAW double counting = 81955.48708951 -81558.97259225
entropy T*S EENTRO = 0.03971954
eigenvalues EBANDS = -5207.05077353
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88066421 eV
energy without entropy = -844.92038374 energy(sigma->0) = -844.89390405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) :-0.6386193E-03 (-0.1739995E-04)
number of electron 560.0000046 magnetization
augmentation part 41.6932044 magnetization
Broyden mixing:
rms(total) = 0.11731E-01 rms(broyden)= 0.11710E-01
rms(prec ) = 0.13341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3769
7.3630 4.3478 3.0947 2.4942 0.7991 1.5409 1.5409 1.6589 1.3870 1.3870
0.8327 0.8327 1.0816 1.0373 0.9687 0.9687 0.8556 0.8556 0.8473 0.8473
0.6856 0.5302 0.5302 0.6146 0.6146 0.4595 0.0703 0.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -78058.25373111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54418597
PAW double counting = 81953.80172190 -81557.28699073
entropy T*S EENTRO = 0.03660258
eigenvalues EBANDS = -5206.88372324
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88130283 eV
energy without entropy = -844.91790540 energy(sigma->0) = -844.89350369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) :-0.2366423E-03 (-0.1603588E-04)
number of electron 560.0000046 magnetization
augmentation part 41.6933803 magnetization
Broyden mixing:
rms(total) = 0.10917E-01 rms(broyden)= 0.10912E-01
rms(prec ) = 0.12276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3748
7.3751 4.2642 3.1214 2.4729 1.9169 0.7991 1.4240 1.4240 1.3962 1.3962
0.8772 0.8772 0.8388 0.8388 1.0541 1.0541 0.8996 0.8996 0.9576 0.9576
0.7540 0.7540 0.6878 0.5302 0.5302 0.6180 0.6180 0.4635 0.0703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -78058.31514631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54413189
PAW double counting = 81952.62130830 -81556.10655708
entropy T*S EENTRO = 0.03514828
eigenvalues EBANDS = -5206.82105636
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88153947 eV
energy without entropy = -844.91668775 energy(sigma->0) = -844.89325556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.8170710E-04 (-0.7041465E-05)
number of electron 560.0000046 magnetization
augmentation part 41.6933589 magnetization
Broyden mixing:
rms(total) = 0.10781E-01 rms(broyden)= 0.10781E-01
rms(prec ) = 0.12029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3973
7.4922 4.1673 3.1663 2.6141 2.1292 1.4467 1.4467 0.7991 1.5721 1.5721
1.1806 1.1806 0.8690 0.8690 0.9913 0.9913 1.0146 0.9827 0.8711 0.8711
0.7918 0.7918 0.5303 0.5303 0.6841 0.6405 0.5942 0.5942 0.4647 0.0703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -78058.35238374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54413299
PAW double counting = 81950.85081427 -81554.33608795
entropy T*S EENTRO = 0.03466712
eigenvalues EBANDS = -5206.78339568
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88162118 eV
energy without entropy = -844.91628830 energy(sigma->0) = -844.89317688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1395703E-03 ( 0.3128266E-06)
number of electron 560.0000046 magnetization
augmentation part 41.6933767 magnetization
Broyden mixing:
rms(total) = 0.99296E-02 rms(broyden)= 0.99282E-02
rms(prec ) = 0.10973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
7.8413 4.0642 3.5390 2.5830 1.9008 1.9008 2.2907 0.7991 1.6609 1.6609
1.1830 1.1830 0.9007 0.9007 1.0428 1.0428 0.9745 0.9745 0.8903 0.8903
0.7624 0.7624 0.7421 0.7421 0.6878 0.5303 0.5303 0.5969 0.5969 0.4649
0.0703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -78058.42329511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54484130
PAW double counting = 81950.75555049 -81554.24108538
entropy T*S EENTRO = 0.03364239
eigenvalues EBANDS = -5206.71204624
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88176075 eV
energy without entropy = -844.91540313 energy(sigma->0) = -844.89297488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2940
total energy-change (2. order) :-0.2257711E-03 (-0.2868056E-05)
number of electron 560.0000046 magnetization
augmentation part 41.6933415 magnetization
Broyden mixing:
rms(total) = 0.90542E-02 rms(broyden)= 0.90508E-02
rms(prec ) = 0.98426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4043
7.8645 4.0591 3.6151 2.5628 1.8559 1.8559 2.2010 0.7991 1.7069 1.7069
0.4649 0.9056 0.9056 1.0996 1.0996 1.0777 1.0777 0.9781 0.9781 0.8818
0.8818 0.7586 0.7586 0.7500 0.7500 0.6844 0.5303 0.5303 0.5972 0.5972
0.0703 0.3331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -78058.51742515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54540066
PAW double counting = 81951.13446151 -81554.62000099
entropy T*S EENTRO = 0.03198548
eigenvalues EBANDS = -5206.61703984
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88198652 eV
energy without entropy = -844.91397199 energy(sigma->0) = -844.89264834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2949
total energy-change (2. order) :-0.6879408E-04 (-0.7462241E-05)
number of electron 560.0000046 magnetization
augmentation part 41.6933818 magnetization
Broyden mixing:
rms(total) = 0.91444E-02 rms(broyden)= 0.91437E-02
rms(prec ) = 0.99308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3614
7.8637 4.0599 3.6178 2.5613 1.8522 1.8522 2.2023 0.7991 1.6996 1.6996
0.4649 0.9046 0.9046 1.1022 1.1022 1.0765 1.0765 0.9817 0.9817 0.8821
0.8821 0.7580 0.7580 0.7507 0.7507 0.6845 0.5303 0.5303 0.5969 0.5969
0.0703 0.0285 0.3030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -78058.53224889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54499805
PAW double counting = 81950.89961775 -81554.38496920
entropy T*S EENTRO = 0.03152563
eigenvalues EBANDS = -5206.60161046
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88205531 eV
energy without entropy = -844.91358095 energy(sigma->0) = -844.89256386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2220
total energy-change (2. order) : 0.2550827E-05 (-0.2461140E-05)
number of electron 560.0000046 magnetization
augmentation part 41.6933818 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46065.44346081
-Hartree energ DENC = -78058.52561218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54489394
PAW double counting = 81950.87075304 -81554.35608961
entropy T*S EENTRO = 0.03158663
eigenvalues EBANDS = -5206.60821640
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.88205276 eV
energy without entropy = -844.91363939 energy(sigma->0) = -844.89258164
--------------------------------------------------------------------------------------------------------
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 -90.1528 2 -90.2061 3 -89.9779 4 -89.9688 5 -89.8667
6 -90.1832 7 -90.1617 8 -90.0529 9 -90.1558 10 -89.9758
11 -89.9448 12 -90.2592 13 -90.1714 14 -90.0849 15 -90.3105
16 -90.1866 17 -90.9821 18 -89.9840 19 -90.2057 20 -90.1535
21 -90.2466 22 -90.1090 23 -90.0869 24 -90.4475 25 -89.9653
26 -90.4053 27 -90.1491 28 -91.0494 29 -90.6102 30 -90.4417
31 -90.9160 32 -75.4860 33 -76.1313 34 -76.0847 35 -75.6633
36 -76.4955 37 -75.9270 38 -76.0815 39 -75.6767 40 -76.0512
41 -76.0288 42 -76.0569 43 -75.4242 44 -76.0669 45 -76.0941
46 -76.0736 47 -76.5048 48 -75.5120 49 -75.8182 50 -76.0407
51 -75.8974 52 -76.4745 53 -76.0651 54 -76.0944 55 -75.9671
56 -76.0393 57 -76.1410 58 -76.0378 59 -76.1582 60 -76.0044
61 -75.9681 62 -76.3199 63 -75.5147 64 -76.3304 65 -76.0707
66 -76.6999 67 -76.5444 68 -76.2651 69 -76.0472 70 -76.3913
71 -76.0600 72 -76.1535 73 -76.0425 74 -76.3537 75 -76.1475
76 -76.5130 77 -76.1719 78 -76.0891 79 -75.5415 80 -75.9499
81 -76.0325 82 -76.3228 83 -76.5381 84 -76.0899 85 -76.0887
86 -76.7375 87 -76.0388 88 -76.3676 89 -76.0257 90 -76.2957
91 -76.0634 92 -76.0272 93 -76.0825 94 -76.3508 95 -76.2070
96 -76.2052 97 -76.1084 98 -76.1900 99 -75.8230 100 -75.6663
101 -75.9752 102 -38.9677 103 -40.7189 104 -39.0084 105 -40.6895
106 -38.9828 107 -40.7601 108 -39.0169 109 -40.7555 110 -40.1681
111 -40.0809 112 -40.4022 113 -40.0629 114 -39.9018 115 -39.9128
116 -40.9956 117 -39.2862
E-fermi : -2.0412 XC(G=0): -6.1379 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1813 2.00000
2 -21.7390 2.00000
3 -21.5924 2.00000
4 -21.5470 2.00000
5 -21.5053 2.00000
6 -21.4265 2.00000
7 -21.3915 2.00000
8 -21.3736 2.00000
9 -21.3556 2.00000
10 -21.3462 2.00000
11 -21.3445 2.00000
12 -21.2706 2.00000
13 -21.2152 2.00000
14 -21.1404 2.00000
15 -21.0726 2.00000
16 -20.9536 2.00000
17 -20.9042 2.00000
18 -20.8774 2.00000
19 -20.8633 2.00000
20 -20.8602 2.00000
21 -20.8375 2.00000
22 -20.7954 2.00000
23 -20.7907 2.00000
24 -20.7025 2.00000
25 -20.5581 2.00000
26 -20.4867 2.00000
27 -20.4410 2.00000
28 -20.3911 2.00000
29 -20.3802 2.00000
30 -20.3576 2.00000
31 -20.3515 2.00000
32 -20.3447 2.00000
33 -20.3319 2.00000
34 -20.2059 2.00000
35 -20.1552 2.00000
36 -20.1224 2.00000
37 -20.1083 2.00000
38 -20.0852 2.00000
39 -20.0574 2.00000
40 -20.0311 2.00000
41 -19.9699 2.00000
42 -19.9468 2.00000
43 -19.9147 2.00000
44 -19.8864 2.00000
45 -19.8632 2.00000
46 -19.8328 2.00000
47 -19.8267 2.00000
48 -19.7994 2.00000
49 -19.7860 2.00000
50 -19.7764 2.00000
51 -19.7674 2.00000
52 -19.7608 2.00000
53 -19.7512 2.00000
54 -19.7471 2.00000
55 -19.7249 2.00000
56 -19.7247 2.00000
57 -19.7105 2.00000
58 -19.7033 2.00000
59 -19.6886 2.00000
60 -19.6777 2.00000
61 -19.6727 2.00000
62 -19.6597 2.00000
63 -19.6487 2.00000
64 -19.6317 2.00000
65 -19.6117 2.00000
66 -19.5838 2.00000
67 -19.5597 2.00000
68 -19.4728 2.00000
69 -19.3647 2.00000
70 -19.2260 2.00000
71 -11.5830 2.00000
72 -11.1997 2.00000
73 -11.0566 2.00000
74 -10.9923 2.00000
75 -10.8358 2.00000
76 -10.7693 2.00000
77 -10.7502 2.00000
78 -10.7022 2.00000
79 -10.6949 2.00000
80 -10.6629 2.00000
81 -10.3575 2.00000
82 -10.3187 2.00000
83 -10.0143 2.00000
84 -9.9908 2.00000
85 -9.8574 2.00000
86 -9.8192 2.00000
87 -9.7755 2.00000
88 -9.7690 2.00000
89 -9.7222 2.00000
90 -9.6238 2.00000
91 -9.5975 2.00000
92 -9.4492 2.00000
93 -9.2891 2.00000
94 -8.9593 2.00000
95 -8.9447 2.00000
96 -8.8751 2.00000
97 -8.8416 2.00000
98 -8.7744 2.00000
99 -8.7374 2.00000
100 -8.6412 2.00000
101 -8.6238 2.00000
102 -8.5732 2.00000
103 -8.5251 2.00000
104 -8.3253 2.00000
105 -8.2881 2.00000
106 -8.2405 2.00000
107 -8.1439 2.00000
108 -8.0758 2.00000
109 -8.0665 2.00000
110 -8.0592 2.00000
111 -8.0241 2.00000
112 -8.0082 2.00000
113 -7.9711 2.00000
114 -7.9238 2.00000
115 -7.9201 2.00000
116 -7.8818 2.00000
117 -7.8622 2.00000
118 -7.8422 2.00000
119 -7.8304 2.00000
120 -7.7912 2.00000
121 -7.7715 2.00000
122 -7.7013 2.00000
123 -7.6512 2.00000
124 -7.6412 2.00000
125 -7.6381 2.00000
126 -7.5958 2.00000
127 -7.5738 2.00000
128 -7.5419 2.00000
129 -7.5245 2.00000
130 -7.4510 2.00000
131 -7.4258 2.00000
132 -7.4160 2.00000
133 -7.3891 2.00000
134 -7.3399 2.00000
135 -7.2696 2.00000
136 -7.2502 2.00000
137 -7.1591 2.00000
138 -7.1349 2.00000
139 -6.9400 2.00000
140 -6.8553 2.00000
141 -6.7024 2.00000
142 -6.3639 2.00000
143 -6.0032 2.00000
144 -5.7770 2.00000
145 -5.7337 2.00000
146 -5.6967 2.00000
147 -5.6450 2.00000
148 -5.5779 2.00000
149 -5.5083 2.00000
150 -5.4769 2.00000
151 -5.4607 2.00000
152 -5.4487 2.00000
153 -5.4150 2.00000
154 -5.3857 2.00000
155 -5.3782 2.00000
156 -5.3313 2.00000
157 -5.3173 2.00000
158 -5.2938 2.00000
159 -5.2737 2.00000
160 -5.2535 2.00000
161 -5.2013 2.00000
162 -5.1830 2.00000
163 -5.1758 2.00000
164 -5.1673 2.00000
165 -5.1466 2.00000
166 -5.0604 2.00000
167 -5.0536 2.00000
168 -5.0083 2.00000
169 -4.9833 2.00000
170 -4.9604 2.00000
171 -4.9342 2.00000
172 -4.9055 2.00000
173 -4.8900 2.00000
174 -4.8761 2.00000
175 -4.8402 2.00000
176 -4.8134 2.00000
177 -4.7940 2.00000
178 -4.7660 2.00000
179 -4.7352 2.00000
180 -4.7224 2.00000
181 -4.6875 2.00000
182 -4.6736 2.00000
183 -4.6565 2.00000
184 -4.6357 2.00000
185 -4.6003 2.00000
186 -4.5917 2.00000
187 -4.5850 2.00000
188 -4.5674 2.00000
189 -4.5523 2.00000
190 -4.5080 2.00000
191 -4.4795 2.00000
192 -4.4703 2.00000
193 -4.4572 2.00000
194 -4.4178 2.00000
195 -4.3928 2.00000
196 -4.3698 2.00000
197 -4.3606 2.00000
198 -4.3200 2.00000
199 -4.2925 2.00000
200 -4.2689 2.00000
201 -4.2376 2.00000
202 -4.2139 2.00000
203 -4.1997 2.00000
204 -4.1925 2.00000
205 -4.1728 2.00000
206 -4.1623 2.00000
207 -4.1332 2.00000
208 -4.1041 2.00000
209 -4.0896 2.00000
210 -4.0557 2.00000
211 -4.0530 2.00000
212 -4.0185 2.00000
213 -3.9719 2.00000
214 -3.9456 2.00000
215 -3.9288 2.00000
216 -3.8963 2.00000
217 -3.8890 2.00000
218 -3.8578 2.00000
219 -3.8301 2.00000
220 -3.8224 2.00000
221 -3.7952 2.00000
222 -3.7604 2.00000
223 -3.7118 2.00000
224 -3.6988 2.00000
225 -3.6756 2.00000
226 -3.6625 2.00000
227 -3.6383 2.00000
228 -3.6261 2.00000
229 -3.6034 2.00000
230 -3.5960 2.00000
231 -3.5811 2.00000
232 -3.5481 2.00000
233 -3.5218 2.00000
234 -3.4815 2.00000
235 -3.4784 2.00000
236 -3.4542 2.00000
237 -3.4385 2.00000
238 -3.4330 2.00000
239 -3.4211 2.00000
240 -3.3875 2.00000
241 -3.3501 2.00000
242 -3.3367 2.00000
243 -3.3309 2.00000
244 -3.2911 2.00000
245 -3.2500 2.00000
246 -3.2261 2.00000
247 -3.2116 2.00000
248 -3.1929 2.00000
249 -3.1696 2.00000
250 -3.1398 2.00000
251 -3.1276 2.00000
252 -3.1160 2.00000
253 -3.0863 2.00000
254 -3.0732 2.00000
255 -3.0411 2.00000
256 -3.0317 2.00000
257 -3.0176 2.00000
258 -3.0038 2.00000
259 -2.9938 2.00000
260 -2.9609 2.00000
261 -2.9372 2.00000
262 -2.9196 2.00000
263 -2.9080 2.00000
264 -2.8807 2.00000
265 -2.8600 2.00000
266 -2.8311 2.00000
267 -2.7986 2.00000
268 -2.7604 2.00000
269 -2.7379 2.00001
270 -2.7231 2.00002
271 -2.6865 2.00005
272 -2.6448 2.00017
273 -2.6002 2.00056
274 -2.5700 2.00119
275 -2.5468 2.00204
276 -2.5087 2.00464
277 -2.4766 2.00866
278 -2.4385 2.01670
279 -2.2109 2.00297
280 -2.1890 1.94558
281 2.6215 -0.00000
282 3.0893 -0.00000
283 3.5544 0.00000
284 3.8651 0.00000
285 4.3596 0.00000
286 4.3901 0.00000
287 4.4539 0.00000
288 4.4997 0.00000
289 4.6392 0.00000
290 4.7003 0.00000
291 4.9148 0.00000
292 4.9981 0.00000
293 5.0917 0.00000
294 5.2245 0.00000
295 5.2715 0.00000
296 5.3403 0.00000
297 5.3577 0.00000
298 5.4109 0.00000
299 5.4997 0.00000
300 5.5266 0.00000
301 5.5441 0.00000
302 5.6277 0.00000
303 5.7740 0.00000
304 5.8046 0.00000
305 5.8583 0.00000
306 5.8755 0.00000
307 5.9773 0.00000
308 6.0455 0.00000
309 6.1088 0.00000
310 6.1333 0.00000
311 6.2222 0.00000
312 6.2399 0.00000
313 6.2634 0.00000
314 6.3593 0.00000
315 6.3721 0.00000
316 6.3939 0.00000
317 6.4267 0.00000
318 6.4595 0.00000
319 6.4937 0.00000
320 6.5144 0.00000
321 6.6002 0.00000
322 6.6047 0.00000
323 6.6229 0.00000
324 6.6525 0.00000
325 6.6794 0.00000
326 6.7132 0.00000
327 6.7438 0.00000
328 6.7722 0.00000
329 6.8218 0.00000
330 6.8354 0.00000
331 6.8639 0.00000
332 6.9135 0.00000
333 6.9293 0.00000
334 6.9557 0.00000
335 6.9903 0.00000
336 7.0119 0.00000
337 7.0447 0.00000
338 7.0600 0.00000
339 7.1327 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1650 2.00000
2 -21.6821 2.00000
3 -21.6455 2.00000
4 -21.5729 2.00000
5 -21.4988 2.00000
6 -21.4638 2.00000
7 -21.4335 2.00000
8 -21.3582 2.00000
9 -21.3031 2.00000
10 -21.2795 2.00000
11 -21.2690 2.00000
12 -21.2501 2.00000
13 -21.2456 2.00000
14 -21.1912 2.00000
15 -21.1612 2.00000
16 -21.1349 2.00000
17 -21.0155 2.00000
18 -20.9663 2.00000
19 -20.8272 2.00000
20 -20.7935 2.00000
21 -20.7868 2.00000
22 -20.7140 2.00000
23 -20.6573 2.00000
24 -20.5827 2.00000
25 -20.5624 2.00000
26 -20.4903 2.00000
27 -20.4851 2.00000
28 -20.4646 2.00000
29 -20.4362 2.00000
30 -20.3437 2.00000
31 -20.3267 2.00000
32 -20.2443 2.00000
33 -20.2370 2.00000
34 -20.2028 2.00000
35 -20.1901 2.00000
36 -20.1635 2.00000
37 -20.0924 2.00000
38 -20.0691 2.00000
39 -20.0232 2.00000
40 -19.9872 2.00000
41 -19.9592 2.00000
42 -19.9442 2.00000
43 -19.9084 2.00000
44 -19.8911 2.00000
45 -19.8802 2.00000
46 -19.8538 2.00000
47 -19.8308 2.00000
48 -19.8123 2.00000
49 -19.8044 2.00000
50 -19.7876 2.00000
51 -19.7834 2.00000
52 -19.7714 2.00000
53 -19.7650 2.00000
54 -19.7491 2.00000
55 -19.7361 2.00000
56 -19.7243 2.00000
57 -19.7207 2.00000
58 -19.7088 2.00000
59 -19.6923 2.00000
60 -19.6860 2.00000
61 -19.6823 2.00000
62 -19.6705 2.00000
63 -19.6643 2.00000
64 -19.6429 2.00000
65 -19.6028 2.00000
66 -19.5811 2.00000
67 -19.5589 2.00000
68 -19.4771 2.00000
69 -19.3675 2.00000
70 -19.2242 2.00000
71 -11.3614 2.00000
72 -11.2624 2.00000
73 -11.1281 2.00000
74 -11.0245 2.00000
75 -10.8943 2.00000
76 -10.8097 2.00000
77 -10.6593 2.00000
78 -10.5851 2.00000
79 -10.5668 2.00000
80 -10.4823 2.00000
81 -10.4354 2.00000
82 -10.4021 2.00000
83 -10.3579 2.00000
84 -10.2276 2.00000
85 -10.1869 2.00000
86 -9.8585 2.00000
87 -9.8271 2.00000
88 -9.7180 2.00000
89 -9.5073 2.00000
90 -9.3612 2.00000
91 -9.2089 2.00000
92 -9.1840 2.00000
93 -9.0802 2.00000
94 -9.0654 2.00000
95 -9.0445 2.00000
96 -8.9979 2.00000
97 -8.9686 2.00000
98 -8.9151 2.00000
99 -8.8130 2.00000
100 -8.7596 2.00000
101 -8.7150 2.00000
102 -8.5571 2.00000
103 -8.4345 2.00000
104 -8.3860 2.00000
105 -8.2987 2.00000
106 -8.2289 2.00000
107 -8.1949 2.00000
108 -8.0884 2.00000
109 -8.0620 2.00000
110 -8.0426 2.00000
111 -8.0221 2.00000
112 -7.9973 2.00000
113 -7.9348 2.00000
114 -7.9114 2.00000
115 -7.8954 2.00000
116 -7.8721 2.00000
117 -7.8565 2.00000
118 -7.8276 2.00000
119 -7.8005 2.00000
120 -7.7795 2.00000
121 -7.7267 2.00000
122 -7.6889 2.00000
123 -7.6471 2.00000
124 -7.6434 2.00000
125 -7.6212 2.00000
126 -7.5725 2.00000
127 -7.5532 2.00000
128 -7.5370 2.00000
129 -7.5285 2.00000
130 -7.4670 2.00000
131 -7.4425 2.00000
132 -7.4073 2.00000
133 -7.3908 2.00000
134 -7.3624 2.00000
135 -7.3065 2.00000
136 -7.2891 2.00000
137 -7.2385 2.00000
138 -7.1493 2.00000
139 -6.9170 2.00000
140 -6.8234 2.00000
141 -6.6845 2.00000
142 -6.4104 2.00000
143 -5.9253 2.00000
144 -5.7544 2.00000
145 -5.7469 2.00000
146 -5.7255 2.00000
147 -5.6557 2.00000
148 -5.5980 2.00000
149 -5.5365 2.00000
150 -5.4875 2.00000
151 -5.4597 2.00000
152 -5.4489 2.00000
153 -5.4237 2.00000
154 -5.3953 2.00000
155 -5.3350 2.00000
156 -5.2939 2.00000
157 -5.2555 2.00000
158 -5.2489 2.00000
159 -5.2331 2.00000
160 -5.2280 2.00000
161 -5.2133 2.00000
162 -5.1798 2.00000
163 -5.1467 2.00000
164 -5.1110 2.00000
165 -5.0888 2.00000
166 -5.0769 2.00000
167 -5.0480 2.00000
168 -5.0374 2.00000
169 -5.0119 2.00000
170 -4.9937 2.00000
171 -4.9779 2.00000
172 -4.9393 2.00000
173 -4.9353 2.00000
174 -4.8935 2.00000
175 -4.8690 2.00000
176 -4.8462 2.00000
177 -4.8235 2.00000
178 -4.7960 2.00000
179 -4.7799 2.00000
180 -4.7250 2.00000
181 -4.7117 2.00000
182 -4.6930 2.00000
183 -4.6496 2.00000
184 -4.6360 2.00000
185 -4.6209 2.00000
186 -4.5932 2.00000
187 -4.5668 2.00000
188 -4.5454 2.00000
189 -4.5158 2.00000
190 -4.5003 2.00000
191 -4.4742 2.00000
192 -4.4443 2.00000
193 -4.4213 2.00000
194 -4.3963 2.00000
195 -4.3721 2.00000
196 -4.3581 2.00000
197 -4.3265 2.00000
198 -4.3113 2.00000
199 -4.2555 2.00000
200 -4.2512 2.00000
201 -4.2320 2.00000
202 -4.2206 2.00000
203 -4.1987 2.00000
204 -4.1649 2.00000
205 -4.1361 2.00000
206 -4.1030 2.00000
207 -4.0969 2.00000
208 -4.0747 2.00000
209 -4.0565 2.00000
210 -4.0450 2.00000
211 -4.0258 2.00000
212 -4.0191 2.00000
213 -3.9962 2.00000
214 -3.9696 2.00000
215 -3.9489 2.00000
216 -3.9130 2.00000
217 -3.8826 2.00000
218 -3.8479 2.00000
219 -3.8450 2.00000
220 -3.8261 2.00000
221 -3.8182 2.00000
222 -3.8027 2.00000
223 -3.7784 2.00000
224 -3.7584 2.00000
225 -3.7269 2.00000
226 -3.6793 2.00000
227 -3.6631 2.00000
228 -3.6479 2.00000
229 -3.6192 2.00000
230 -3.6064 2.00000
231 -3.5945 2.00000
232 -3.5626 2.00000
233 -3.5502 2.00000
234 -3.5122 2.00000
235 -3.4973 2.00000
236 -3.4854 2.00000
237 -3.4583 2.00000
238 -3.4486 2.00000
239 -3.4338 2.00000
240 -3.3874 2.00000
241 -3.3560 2.00000
242 -3.3181 2.00000
243 -3.2896 2.00000
244 -3.2485 2.00000
245 -3.2303 2.00000
246 -3.2228 2.00000
247 -3.1989 2.00000
248 -3.1664 2.00000
249 -3.1492 2.00000
250 -3.1222 2.00000
251 -3.0984 2.00000
252 -3.0923 2.00000
253 -3.0795 2.00000
254 -3.0677 2.00000
255 -3.0550 2.00000
256 -3.0193 2.00000
257 -3.0100 2.00000
258 -2.9973 2.00000
259 -2.9738 2.00000
260 -2.9623 2.00000
261 -2.9305 2.00000
262 -2.9079 2.00000
263 -2.8862 2.00000
264 -2.8846 2.00000
265 -2.8387 2.00000
266 -2.8215 2.00000
267 -2.7961 2.00000
268 -2.7891 2.00000
269 -2.7669 2.00000
270 -2.6915 2.00004
271 -2.6640 2.00010
272 -2.6488 2.00015
273 -2.6279 2.00027
274 -2.5897 2.00073
275 -2.5629 2.00140
276 -2.5402 2.00236
277 -2.4843 2.00750
278 -2.4823 2.00778
279 -2.2145 2.01044
280 -2.1867 1.93844
281 2.9155 -0.00000
282 3.4501 0.00000
283 3.5682 0.00000
284 3.6075 0.00000
285 4.0382 0.00000
286 4.2106 0.00000
287 4.3736 0.00000
288 4.5989 0.00000
289 4.6600 0.00000
290 4.7164 0.00000
291 4.7898 0.00000
292 4.8518 0.00000
293 4.9215 0.00000
294 5.0417 0.00000
295 5.1704 0.00000
296 5.2575 0.00000
297 5.4029 0.00000
298 5.5418 0.00000
299 5.5831 0.00000
300 5.6060 0.00000
301 5.7085 0.00000
302 5.7562 0.00000
303 5.7768 0.00000
304 5.8031 0.00000
305 5.9117 0.00000
306 5.9812 0.00000
307 6.0386 0.00000
308 6.0441 0.00000
309 6.1118 0.00000
310 6.1381 0.00000
311 6.1839 0.00000
312 6.2194 0.00000
313 6.2993 0.00000
314 6.3241 0.00000
315 6.3465 0.00000
316 6.4340 0.00000
317 6.4477 0.00000
318 6.4905 0.00000
319 6.4952 0.00000
320 6.5157 0.00000
321 6.5960 0.00000
322 6.6106 0.00000
323 6.6537 0.00000
324 6.6910 0.00000
325 6.7716 0.00000
326 6.7973 0.00000
327 6.8161 0.00000
328 6.8271 0.00000
329 6.8575 0.00000
330 6.8627 0.00000
331 6.8835 0.00000
332 6.9036 0.00000
333 6.9097 0.00000
334 6.9363 0.00000
335 6.9742 0.00000
336 6.9812 0.00000
337 7.0050 0.00000
338 7.0667 0.00000
339 7.0948 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.1681 2.00000
2 -21.6773 2.00000
3 -21.6223 2.00000
4 -21.5636 2.00000
5 -21.5304 2.00000
6 -21.4620 2.00000
7 -21.4584 2.00000
8 -21.3171 2.00000
9 -21.2884 2.00000
10 -21.2704 2.00000
11 -21.2591 2.00000
12 -21.2427 2.00000
13 -21.2266 2.00000
14 -21.2160 2.00000
15 -21.1926 2.00000
16 -21.1722 2.00000
17 -21.0503 2.00000
18 -20.9280 2.00000
19 -20.8692 2.00000
20 -20.8216 2.00000
21 -20.7487 2.00000
22 -20.6797 2.00000
23 -20.6286 2.00000
24 -20.5634 2.00000
25 -20.5364 2.00000
26 -20.5065 2.00000
27 -20.4853 2.00000
28 -20.4739 2.00000
29 -20.4192 2.00000
30 -20.3693 2.00000
31 -20.3461 2.00000
32 -20.3077 2.00000
33 -20.2449 2.00000
34 -20.2288 2.00000
35 -20.2185 2.00000
36 -20.1328 2.00000
37 -20.0727 2.00000
38 -20.0399 2.00000
39 -20.0313 2.00000
40 -19.9781 2.00000
41 -19.9664 2.00000
42 -19.9363 2.00000
43 -19.9297 2.00000
44 -19.8827 2.00000
45 -19.8625 2.00000
46 -19.8393 2.00000
47 -19.8147 2.00000
48 -19.8083 2.00000
49 -19.8001 2.00000
50 -19.7880 2.00000
51 -19.7726 2.00000
52 -19.7657 2.00000
53 -19.7527 2.00000
54 -19.7480 2.00000
55 -19.7311 2.00000
56 -19.7275 2.00000
57 -19.7170 2.00000
58 -19.7065 2.00000
59 -19.6771 2.00000
60 -19.6719 2.00000
61 -19.6579 2.00000
62 -19.6527 2.00000
63 -19.6490 2.00000
64 -19.6442 2.00000
65 -19.6221 2.00000
66 -19.6140 2.00000
67 -19.5937 2.00000
68 -19.5120 2.00000
69 -19.3909 2.00000
70 -19.2149 2.00000
71 -11.3887 2.00000
72 -11.3129 2.00000
73 -11.1583 2.00000
74 -11.0297 2.00000
75 -10.8982 2.00000
76 -10.7068 2.00000
77 -10.6317 2.00000
78 -10.5094 2.00000
79 -10.5001 2.00000
80 -10.4702 2.00000
81 -10.4264 2.00000
82 -10.4186 2.00000
83 -10.3738 2.00000
84 -10.3340 2.00000
85 -10.0545 2.00000
86 -9.9601 2.00000
87 -9.9339 2.00000
88 -9.6723 2.00000
89 -9.6433 2.00000
90 -9.1979 2.00000
91 -9.1696 2.00000
92 -9.1419 2.00000
93 -9.1110 2.00000
94 -9.0850 2.00000
95 -9.0483 2.00000
96 -9.0227 2.00000
97 -8.9907 2.00000
98 -8.9155 2.00000
99 -8.7465 2.00000
100 -8.6672 2.00000
101 -8.5209 2.00000
102 -8.4968 2.00000
103 -8.4508 2.00000
104 -8.4222 2.00000
105 -8.3842 2.00000
106 -8.2973 2.00000
107 -8.2702 2.00000
108 -8.2236 2.00000
109 -8.1985 2.00000
110 -8.0642 2.00000
111 -8.0247 2.00000
112 -8.0045 2.00000
113 -7.9902 2.00000
114 -7.9126 2.00000
115 -7.9049 2.00000
116 -7.8491 2.00000
117 -7.8433 2.00000
118 -7.8055 2.00000
119 -7.7778 2.00000
120 -7.7625 2.00000
121 -7.7258 2.00000
122 -7.6915 2.00000
123 -7.6623 2.00000
124 -7.6179 2.00000
125 -7.5887 2.00000
126 -7.5831 2.00000
127 -7.5730 2.00000
128 -7.5255 2.00000
129 -7.4960 2.00000
130 -7.4785 2.00000
131 -7.4686 2.00000
132 -7.4430 2.00000
133 -7.3639 2.00000
134 -7.3578 2.00000
135 -7.3368 2.00000
136 -7.3216 2.00000
137 -7.1731 2.00000
138 -7.1113 2.00000
139 -6.9343 2.00000
140 -6.8767 2.00000
141 -6.7125 2.00000
142 -6.3570 2.00000
143 -5.9547 2.00000
144 -5.7483 2.00000
145 -5.6860 2.00000
146 -5.5732 2.00000
147 -5.5570 2.00000
148 -5.5474 2.00000
149 -5.5388 2.00000
150 -5.4916 2.00000
151 -5.4733 2.00000
152 -5.4371 2.00000
153 -5.4298 2.00000
154 -5.3909 2.00000
155 -5.3630 2.00000
156 -5.3492 2.00000
157 -5.3414 2.00000
158 -5.3235 2.00000
159 -5.2675 2.00000
160 -5.2041 2.00000
161 -5.1940 2.00000
162 -5.1421 2.00000
163 -5.1226 2.00000
164 -5.0970 2.00000
165 -5.0784 2.00000
166 -5.0526 2.00000
167 -5.0492 2.00000
168 -5.0050 2.00000
169 -4.9913 2.00000
170 -4.9725 2.00000
171 -4.9495 2.00000
172 -4.9352 2.00000
173 -4.9215 2.00000
174 -4.8832 2.00000
175 -4.8537 2.00000
176 -4.8379 2.00000
177 -4.7967 2.00000
178 -4.7815 2.00000
179 -4.7642 2.00000
180 -4.7391 2.00000
181 -4.7262 2.00000
182 -4.7107 2.00000
183 -4.6857 2.00000
184 -4.6718 2.00000
185 -4.6562 2.00000
186 -4.6242 2.00000
187 -4.6078 2.00000
188 -4.5935 2.00000
189 -4.5523 2.00000
190 -4.5039 2.00000
191 -4.4841 2.00000
192 -4.4774 2.00000
193 -4.4530 2.00000
194 -4.4347 2.00000
195 -4.3907 2.00000
196 -4.3656 2.00000
197 -4.3591 2.00000
198 -4.3385 2.00000
199 -4.2447 2.00000
200 -4.2289 2.00000
201 -4.2150 2.00000
202 -4.1774 2.00000
203 -4.1636 2.00000
204 -4.1474 2.00000
205 -4.1445 2.00000
206 -4.1099 2.00000
207 -4.0820 2.00000
208 -4.0655 2.00000
209 -4.0613 2.00000
210 -4.0406 2.00000
211 -4.0188 2.00000
212 -3.9879 2.00000
213 -3.9855 2.00000
214 -3.9554 2.00000
215 -3.9482 2.00000
216 -3.9154 2.00000
217 -3.8809 2.00000
218 -3.8741 2.00000
219 -3.8615 2.00000
220 -3.8556 2.00000
221 -3.8292 2.00000
222 -3.8039 2.00000
223 -3.7607 2.00000
224 -3.7190 2.00000
225 -3.7166 2.00000
226 -3.6953 2.00000
227 -3.6916 2.00000
228 -3.6473 2.00000
229 -3.6165 2.00000
230 -3.6019 2.00000
231 -3.5638 2.00000
232 -3.5316 2.00000
233 -3.5186 2.00000
234 -3.5082 2.00000
235 -3.4624 2.00000
236 -3.4585 2.00000
237 -3.4439 2.00000
238 -3.3974 2.00000
239 -3.3945 2.00000
240 -3.3596 2.00000
241 -3.3362 2.00000
242 -3.2777 2.00000
243 -3.2608 2.00000
244 -3.2544 2.00000
245 -3.2423 2.00000
246 -3.2202 2.00000
247 -3.2131 2.00000
248 -3.1917 2.00000
249 -3.1805 2.00000
250 -3.1640 2.00000
251 -3.1343 2.00000
252 -3.1128 2.00000
253 -3.0982 2.00000
254 -3.0915 2.00000
255 -3.0709 2.00000
256 -3.0508 2.00000
257 -3.0214 2.00000
258 -2.9929 2.00000
259 -2.9638 2.00000
260 -2.9536 2.00000
261 -2.9483 2.00000
262 -2.9249 2.00000
263 -2.9030 2.00000
264 -2.8881 2.00000
265 -2.8658 2.00000
266 -2.8560 2.00000
267 -2.8187 2.00000
268 -2.7754 2.00000
269 -2.7069 2.00003
270 -2.6931 2.00004
271 -2.6613 2.00011
272 -2.6530 2.00013
273 -2.6398 2.00019
274 -2.6144 2.00039
275 -2.5780 2.00098
276 -2.4943 2.00619
277 -2.4870 2.00713
278 -2.4565 2.01239
279 -2.2274 2.03281
280 -2.1988 1.97380
281 3.0882 -0.00000
282 3.2522 -0.00000
283 3.5607 0.00000
284 3.5898 0.00000
285 4.0491 0.00000
286 4.1859 0.00000
287 4.2095 0.00000
288 4.6495 0.00000
289 4.6648 0.00000
290 4.7085 0.00000
291 4.7422 0.00000
292 4.8676 0.00000
293 4.9579 0.00000
294 5.2011 0.00000
295 5.3095 0.00000
296 5.3264 0.00000
297 5.4986 0.00000
298 5.5048 0.00000
299 5.5486 0.00000
300 5.6219 0.00000
301 5.6683 0.00000
302 5.7435 0.00000
303 5.7463 0.00000
304 5.7824 0.00000
305 5.8490 0.00000
306 5.8835 0.00000
307 5.9340 0.00000
308 6.0118 0.00000
309 6.1190 0.00000
310 6.1493 0.00000
311 6.2222 0.00000
312 6.2352 0.00000
313 6.2839 0.00000
314 6.3488 0.00000
315 6.3975 0.00000
316 6.4307 0.00000
317 6.4484 0.00000
318 6.4660 0.00000
319 6.4903 0.00000
320 6.5359 0.00000
321 6.5692 0.00000
322 6.5868 0.00000
323 6.6133 0.00000
324 6.6475 0.00000
325 6.6839 0.00000
326 6.7071 0.00000
327 6.7582 0.00000
328 6.8086 0.00000
329 6.8457 0.00000
330 6.8886 0.00000
331 6.9026 0.00000
332 6.9472 0.00000
333 6.9535 0.00000
334 6.9826 0.00000
335 7.0331 0.00000
336 7.0563 0.00000
337 7.0805 0.00000
338 7.1033 0.00000
339 7.1295 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.1533 2.00000
2 -21.6273 2.00000
3 -21.5794 2.00000
4 -21.5506 2.00000
5 -21.5106 2.00000
6 -21.4815 2.00000
7 -21.4622 2.00000
8 -21.4208 2.00000
9 -21.4103 2.00000
10 -21.3892 2.00000
11 -21.2959 2.00000
12 -21.2686 2.00000
13 -21.2102 2.00000
14 -21.1752 2.00000
15 -21.1040 2.00000
16 -21.0724 2.00000
17 -20.9725 2.00000
18 -20.9420 2.00000
19 -20.9055 2.00000
20 -20.8196 2.00000
21 -20.7763 2.00000
22 -20.7391 2.00000
23 -20.6778 2.00000
24 -20.5922 2.00000
25 -20.5511 2.00000
26 -20.5296 2.00000
27 -20.4479 2.00000
28 -20.3871 2.00000
29 -20.3643 2.00000
30 -20.3514 2.00000
31 -20.3178 2.00000
32 -20.2512 2.00000
33 -20.2064 2.00000
34 -20.1571 2.00000
35 -20.1382 2.00000
36 -20.1076 2.00000
37 -20.0693 2.00000
38 -20.0555 2.00000
39 -20.0425 2.00000
40 -20.0350 2.00000
41 -20.0099 2.00000
42 -19.9594 2.00000
43 -19.9173 2.00000
44 -19.8952 2.00000
45 -19.8680 2.00000
46 -19.8443 2.00000
47 -19.8303 2.00000
48 -19.8197 2.00000
49 -19.7975 2.00000
50 -19.7933 2.00000
51 -19.7870 2.00000
52 -19.7684 2.00000
53 -19.7591 2.00000
54 -19.7516 2.00000
55 -19.7289 2.00000
56 -19.7249 2.00000
57 -19.7183 2.00000
58 -19.7111 2.00000
59 -19.7075 2.00000
60 -19.6964 2.00000
61 -19.6821 2.00000
62 -19.6634 2.00000
63 -19.6462 2.00000
64 -19.6375 2.00000
65 -19.6174 2.00000
66 -19.6131 2.00000
67 -19.5921 2.00000
68 -19.5144 2.00000
69 -19.3945 2.00000
70 -19.2125 2.00000
71 -11.2469 2.00000
72 -11.1187 2.00000
73 -11.0568 2.00000
74 -11.0076 2.00000
75 -10.9532 2.00000
76 -10.9091 2.00000
77 -10.7538 2.00000
78 -10.6787 2.00000
79 -10.6181 2.00000
80 -10.5887 2.00000
81 -10.5429 2.00000
82 -10.3654 2.00000
83 -10.2463 2.00000
84 -10.1758 2.00000
85 -10.1048 2.00000
86 -9.8448 2.00000
87 -9.7836 2.00000
88 -9.6762 2.00000
89 -9.5956 2.00000
90 -9.3882 2.00000
91 -9.3253 2.00000
92 -9.2363 2.00000
93 -9.1120 2.00000
94 -9.0306 2.00000
95 -8.9773 2.00000
96 -8.9487 2.00000
97 -8.8387 2.00000
98 -8.7746 2.00000
99 -8.6750 2.00000
100 -8.6592 2.00000
101 -8.6109 2.00000
102 -8.5719 2.00000
103 -8.4829 2.00000
104 -8.4592 2.00000
105 -8.4138 2.00000
106 -8.3665 2.00000
107 -8.3365 2.00000
108 -8.2953 2.00000
109 -8.2344 2.00000
110 -8.0908 2.00000
111 -7.9761 2.00000
112 -7.9558 2.00000
113 -7.9486 2.00000
114 -7.9015 2.00000
115 -7.8589 2.00000
116 -7.8145 2.00000
117 -7.7870 2.00000
118 -7.7847 2.00000
119 -7.7584 2.00000
120 -7.7326 2.00000
121 -7.7063 2.00000
122 -7.6877 2.00000
123 -7.6563 2.00000
124 -7.6521 2.00000
125 -7.6134 2.00000
126 -7.6059 2.00000
127 -7.5730 2.00000
128 -7.5359 2.00000
129 -7.5298 2.00000
130 -7.4961 2.00000
131 -7.4594 2.00000
132 -7.4408 2.00000
133 -7.3797 2.00000
134 -7.3659 2.00000
135 -7.3477 2.00000
136 -7.3260 2.00000
137 -7.2438 2.00000
138 -7.1116 2.00000
139 -6.8883 2.00000
140 -6.8619 2.00000
141 -6.7054 2.00000
142 -6.4068 2.00000
143 -5.8726 2.00000
144 -5.7423 2.00000
145 -5.6350 2.00000
146 -5.6127 2.00000
147 -5.5937 2.00000
148 -5.5888 2.00000
149 -5.5566 2.00000
150 -5.5071 2.00000
151 -5.4492 2.00000
152 -5.4150 2.00000
153 -5.3913 2.00000
154 -5.3674 2.00000
155 -5.3448 2.00000
156 -5.3279 2.00000
157 -5.3007 2.00000
158 -5.2624 2.00000
159 -5.2295 2.00000
160 -5.2195 2.00000
161 -5.2067 2.00000
162 -5.1617 2.00000
163 -5.1557 2.00000
164 -5.1271 2.00000
165 -5.0994 2.00000
166 -5.0879 2.00000
167 -5.0685 2.00000
168 -5.0486 2.00000
169 -5.0046 2.00000
170 -5.0041 2.00000
171 -4.9518 2.00000
172 -4.9274 2.00000
173 -4.9004 2.00000
174 -4.8751 2.00000
175 -4.8567 2.00000
176 -4.8213 2.00000
177 -4.8018 2.00000
178 -4.7927 2.00000
179 -4.7711 2.00000
180 -4.7528 2.00000
181 -4.7154 2.00000
182 -4.7049 2.00000
183 -4.6898 2.00000
184 -4.6711 2.00000
185 -4.6585 2.00000
186 -4.6252 2.00000
187 -4.6052 2.00000
188 -4.5761 2.00000
189 -4.5677 2.00000
190 -4.5553 2.00000
191 -4.5011 2.00000
192 -4.4948 2.00000
193 -4.4457 2.00000
194 -4.4093 2.00000
195 -4.3459 2.00000
196 -4.3169 2.00000
197 -4.3012 2.00000
198 -4.2570 2.00000
199 -4.2479 2.00000
200 -4.2332 2.00000
201 -4.1935 2.00000
202 -4.1615 2.00000
203 -4.1478 2.00000
204 -4.1283 2.00000
205 -4.1198 2.00000
206 -4.0866 2.00000
207 -4.0759 2.00000
208 -4.0692 2.00000
209 -4.0405 2.00000
210 -4.0351 2.00000
211 -4.0114 2.00000
212 -4.0020 2.00000
213 -3.9880 2.00000
214 -3.9484 2.00000
215 -3.9395 2.00000
216 -3.9155 2.00000
217 -3.9032 2.00000
218 -3.8612 2.00000
219 -3.8453 2.00000
220 -3.8376 2.00000
221 -3.8198 2.00000
222 -3.7916 2.00000
223 -3.7741 2.00000
224 -3.7548 2.00000
225 -3.7465 2.00000
226 -3.7370 2.00000
227 -3.7164 2.00000
228 -3.6942 2.00000
229 -3.6835 2.00000
230 -3.6462 2.00000
231 -3.6101 2.00000
232 -3.5881 2.00000
233 -3.5618 2.00000
234 -3.5127 2.00000
235 -3.4776 2.00000
236 -3.4648 2.00000
237 -3.4593 2.00000
238 -3.4040 2.00000
239 -3.3887 2.00000
240 -3.3537 2.00000
241 -3.3452 2.00000
242 -3.3275 2.00000
243 -3.3097 2.00000
244 -3.2604 2.00000
245 -3.2409 2.00000
246 -3.2119 2.00000
247 -3.2078 2.00000
248 -3.1666 2.00000
249 -3.1384 2.00000
250 -3.1075 2.00000
251 -3.0929 2.00000
252 -3.0670 2.00000
253 -3.0614 2.00000
254 -3.0419 2.00000
255 -3.0310 2.00000
256 -3.0209 2.00000
257 -3.0014 2.00000
258 -2.9848 2.00000
259 -2.9758 2.00000
260 -2.9521 2.00000
261 -2.9488 2.00000
262 -2.9288 2.00000
263 -2.9058 2.00000
264 -2.8922 2.00000
265 -2.8561 2.00000
266 -2.8387 2.00000
267 -2.7985 2.00000
268 -2.7854 2.00000
269 -2.7489 2.00001
270 -2.7143 2.00002
271 -2.6691 2.00008
272 -2.6483 2.00015
273 -2.6275 2.00027
274 -2.5971 2.00061
275 -2.5800 2.00093
276 -2.5507 2.00187
277 -2.5220 2.00352
278 -2.4983 2.00572
279 -2.2311 2.03810
280 -2.1947 1.96271
281 3.3038 0.00000
282 3.4547 0.00000
283 3.8493 0.00000
284 3.9479 0.00000
285 3.9765 0.00000
286 4.0116 0.00000
287 4.0423 0.00000
288 4.2900 0.00000
289 4.5161 0.00000
290 4.6007 0.00000
291 4.7228 0.00000
292 4.7429 0.00000
293 4.8104 0.00000
294 4.9997 0.00000
295 5.0548 0.00000
296 5.2124 0.00000
297 5.2769 0.00000
298 5.3808 0.00000
299 5.4470 0.00000
300 5.5530 0.00000
301 5.6393 0.00000
302 5.6509 0.00000
303 5.7650 0.00000
304 5.8780 0.00000
305 5.9188 0.00000
306 6.0582 0.00000
307 6.1093 0.00000
308 6.1633 0.00000
309 6.2360 0.00000
310 6.2609 0.00000
311 6.3469 0.00000
312 6.3742 0.00000
313 6.4217 0.00000
314 6.4353 0.00000
315 6.4553 0.00000
316 6.4819 0.00000
317 6.5247 0.00000
318 6.5634 0.00000
319 6.5939 0.00000
320 6.5985 0.00000
321 6.6386 0.00000
322 6.6752 0.00000
323 6.7159 0.00000
324 6.7585 0.00000
325 6.7843 0.00000
326 6.8139 0.00000
327 6.8356 0.00000
328 6.8519 0.00000
329 6.8864 0.00000
330 6.9165 0.00000
331 6.9358 0.00000
332 6.9490 0.00000
333 6.9709 0.00000
334 6.9950 0.00000
335 7.0135 0.00000
336 7.0396 0.00000
337 7.0679 0.00000
338 7.0954 0.00000
339 7.1380 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.192 26.781 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.781 37.376 -0.003 -0.002 -0.002 -0.006 -0.003 -0.003
-0.002 -0.003 4.280 -0.000 0.000 7.983 -0.000 0.000
-0.001 -0.002 -0.000 4.280 -0.000 -0.000 7.983 -0.000
-0.001 -0.002 0.000 -0.000 4.280 0.000 -0.000 7.983
-0.004 -0.006 7.983 -0.000 0.000 14.898 -0.001 0.000
-0.002 -0.003 -0.000 7.983 -0.000 -0.001 14.897 -0.001
-0.002 -0.003 0.000 -0.000 7.983 0.000 -0.001 14.898
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.196 0.006 0.074 -0.080 -0.004 -0.033
-7.077 3.881 -0.115 -0.002 -0.041 0.046 0.002 0.019
0.196 -0.115 5.979 0.059 -0.119 -1.967 -0.015 0.046
0.006 -0.002 0.059 6.440 0.020 -0.015 -2.147 -0.009
0.074 -0.041 -0.119 0.020 5.976 0.046 -0.009 -1.965
-0.080 0.046 -1.967 -0.015 0.046 0.667 0.005 -0.018
-0.004 0.002 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57574.13719 57482.69454-68991.57677 -36.89398 358.41237 -81.29537
Hartree 67621.26942 67274.44722-56838.72447 14.11501 390.67817 -53.84626
E(xc) -2610.40375 -2608.93879 -2609.85673 0.69514 -0.15570 -0.19635
Local ************************117938.84285 40.86007 -766.83806 109.83683
n-local -803.01815 -796.91628 -783.33023 -10.21958 -3.72472 -0.11966
augment 336.33544 332.26462 329.57506 0.17670 1.48102 1.66217
Kinetic 10539.15813 10474.76867 10428.14154 1.41364 21.77518 23.82297
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.9227020 -27.6161549 -43.3315670 10.1470153 1.6282660 -0.1356768
in kB -15.0694011 -19.8903046 -31.2091987 7.3083029 1.1727450 -0.0977201
external PRESSURE = -22.0563015 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.457E+01 0.108E+02 0.737E+02 -.412E+01 -.996E+01 -.734E+02 -.445E+00 -.763E+00 -.103E+00 0.453E-02 0.277E-02 0.528E-01
0.231E+01 0.772E+01 0.231E+03 -.247E+01 -.751E+01 -.231E+03 0.900E-01 -.262E+00 -.382E+00 -.235E-03 0.118E-02 0.459E-01
0.436E+02 0.549E+02 -.456E+03 -.433E+02 -.560E+02 0.455E+03 -.319E+00 0.133E+01 -.894E-01 0.100E-02 0.286E-01 -.405E-01
0.229E+01 -.916E+01 0.508E+03 -.263E+01 0.118E+02 -.509E+03 0.319E+00 -.268E+01 0.140E+01 0.104E-01 -.947E-02 0.328E-02
0.166E+02 -.118E+01 -.767E+02 -.138E+02 0.224E+01 0.774E+02 -.269E+01 -.621E+00 -.104E+01 0.256E-01 0.739E-02 0.603E-01
0.817E+01 0.266E+00 0.375E+03 -.799E+01 -.992E-01 -.376E+03 -.194E+00 -.158E+00 0.224E+00 -.750E-03 0.921E-03 0.329E-01
-.817E+01 0.356E+01 -.217E+03 0.175E+01 -.124E+01 0.218E+03 0.617E+01 -.273E+01 -.130E+01 -.359E-01 -.352E-01 0.165E-01
-.271E+00 0.165E+00 0.746E+02 0.143E+00 -.371E+00 -.743E+02 0.194E-01 -.140E-01 -.411E-01 0.708E-03 -.111E-01 0.556E-01
-.316E+00 0.569E+01 0.228E+03 0.195E+00 -.533E+01 -.227E+03 0.932E-01 -.354E+00 -.317E+00 -.238E-02 -.300E-02 0.442E-01
0.252E+02 -.678E+02 -.456E+03 -.272E+02 0.664E+02 0.455E+03 0.158E+01 0.132E+01 0.749E+00 0.206E-02 -.937E-02 -.418E-02
0.307E+01 -.145E+02 0.509E+03 -.333E+01 0.171E+02 -.511E+03 0.238E+00 -.261E+01 0.154E+01 0.158E-01 -.178E-01 0.602E-02
0.104E+02 0.355E+01 -.102E+03 -.981E+01 -.387E+01 0.102E+03 -.257E+00 0.187E+00 0.773E+00 0.668E-02 0.464E-02 0.350E-01
0.664E+01 -.218E+01 0.374E+03 -.658E+01 0.217E+01 -.374E+03 -.758E-01 -.254E-01 0.318E+00 -.351E-03 0.374E-03 0.347E-01
0.303E+01 0.191E+02 -.269E+03 -.232E+01 -.182E+02 0.271E+03 -.671E+00 -.830E+00 -.123E+01 -.350E-02 0.157E-01 0.209E-01
-.377E+01 -.177E+01 0.814E+02 0.383E+01 0.132E+01 -.817E+02 -.400E-01 0.407E+00 0.197E+00 -.378E-02 -.772E-04 0.472E-01
-.646E+01 0.633E+01 0.227E+03 0.649E+01 -.603E+01 -.227E+03 0.663E-01 -.319E+00 0.171E+00 -.793E-03 -.151E-03 0.466E-01
-.447E+02 0.877E+02 -.492E+03 0.418E+02 -.837E+02 0.490E+03 0.285E+01 -.387E+01 0.249E+01 -.909E-03 0.747E-02 -.402E-02
-.584E+01 -.437E+01 0.511E+03 0.545E+01 0.714E+01 -.513E+03 0.436E+00 -.279E+01 0.151E+01 0.280E-02 -.788E-02 -.183E-02
0.118E+01 -.165E+02 -.650E+02 -.200E+01 0.177E+02 0.647E+02 0.540E+00 -.316E+00 0.154E+00 -.743E-02 -.411E-02 0.395E-01
-.126E+01 0.688E+00 0.381E+03 0.131E+01 -.677E+00 -.381E+03 -.148E-01 0.308E-01 -.401E+00 -.352E-02 0.494E-03 0.341E-01
-.977E+01 -.228E+02 -.228E+03 0.125E+02 0.225E+02 0.226E+03 -.272E+01 0.231E+00 0.168E+01 0.646E-02 -.193E-02 0.176E-01
-.278E+01 -.837E+01 0.749E+02 0.260E+01 0.739E+01 -.745E+02 0.122E+00 0.910E+00 -.273E+00 -.714E-03 -.391E-02 0.444E-01
-.474E-03 0.456E+01 0.232E+03 0.385E+00 -.432E+01 -.233E+03 -.313E+00 -.197E+00 0.182E+00 0.105E-02 -.505E-02 0.480E-01
-.339E+02 -.710E+02 -.467E+03 0.299E+02 0.728E+02 0.472E+03 0.438E+01 -.165E+01 -.419E+01 -.722E-02 -.926E-02 0.317E-02
-.659E+01 -.676E+01 0.512E+03 0.605E+01 0.956E+01 -.514E+03 0.575E+00 -.278E+01 0.153E+01 0.251E-02 -.119E-01 -.110E-02
-.371E+01 0.362E+01 -.103E+03 0.262E+01 -.511E+01 0.101E+03 0.144E+01 0.833E+00 0.244E+01 -.461E-02 0.902E-02 0.372E-01
-.265E+01 -.643E+01 0.385E+03 0.245E+01 0.606E+01 -.385E+03 0.215E+00 0.375E+00 -.140E+00 -.534E-02 0.897E-03 0.379E-01
-.246E+02 0.182E+02 -.281E+03 0.219E+02 -.185E+02 0.280E+03 0.273E+01 0.191E+00 0.124E+01 0.240E-03 0.458E-02 0.143E-01
-.259E+02 0.226E+02 -.552E+03 0.293E+02 -.223E+02 0.549E+03 -.356E+01 -.317E+00 0.259E+01 -.964E-03 -.330E-02 -.118E-01
-.130E+02 0.667E+02 -.577E+03 0.949E+01 -.656E+02 0.573E+03 0.349E+01 -.121E+01 0.355E+01 -.796E-02 0.117E-01 -.195E-01
0.438E+02 -.395E+02 -.579E+03 -.344E+02 0.355E+02 0.575E+03 -.938E+01 0.403E+01 0.459E+01 0.185E-01 -.738E-02 0.223E-01
0.764E+02 -.481E+02 0.903E+03 -.962E+02 0.412E+02 -.928E+03 0.198E+02 0.690E+01 0.255E+02 0.332E-02 0.139E-01 -.511E-01
0.517E+02 -.255E+02 -.115E+03 -.620E+02 0.377E+02 0.128E+03 0.102E+02 -.122E+02 -.130E+02 0.117E-01 0.107E-01 0.888E-01
0.108E+03 0.534E+01 0.458E+03 -.132E+03 -.706E+01 -.457E+03 0.240E+02 0.175E+01 -.428E+00 -.970E-04 -.242E-02 0.768E-01
0.841E+02 0.977E+02 -.343E+03 -.925E+02 -.108E+03 0.323E+03 0.852E+01 0.100E+02 0.193E+02 -.151E-01 0.212E-01 0.340E-01
-.380E+02 0.794E+02 0.863E+03 0.314E+02 -.109E+03 -.848E+03 0.656E+01 0.291E+02 -.146E+02 0.109E-01 0.285E-02 -.342E-01
-.625E+02 -.291E+02 0.695E+02 0.809E+02 0.387E+02 -.784E+02 -.185E+02 -.976E+01 0.866E+01 0.884E-02 0.212E-01 0.117E+00
-.857E+02 0.655E+01 0.447E+03 0.107E+03 -.913E+01 -.447E+03 -.211E+02 0.248E+01 -.231E+00 0.900E-03 0.169E-02 0.733E-01
0.262E+02 -.220E+02 -.619E+03 -.183E+02 0.913E+01 0.636E+03 -.782E+01 0.130E+02 -.163E+02 -.180E-01 -.461E-01 -.247E-01
0.168E+02 0.975E+02 0.708E+03 -.204E+02 -.120E+03 -.713E+03 0.371E+01 0.230E+02 0.420E+01 -.731E-02 -.346E-02 0.305E-01
0.636E+02 -.713E+01 -.928E+02 -.781E+02 0.360E+01 0.770E+02 0.141E+02 0.296E+01 0.170E+02 -.447E-01 -.204E-01 0.936E-01
0.167E+02 -.937E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.173E+01 -.212E+02 -.460E+01 0.165E-01 0.268E-02 0.446E-01
0.473E+02 -.833E+02 -.325E+03 -.526E+02 0.995E+02 0.341E+03 0.524E+01 -.162E+02 -.161E+02 0.163E-01 -.319E-01 0.476E-01
-.215E+02 0.974E+02 0.159E+03 0.283E+02 -.119E+03 -.150E+03 -.676E+01 0.216E+02 -.917E+01 0.269E-03 0.341E-02 0.934E-01
0.788E+02 0.884E+02 -.862E+03 -.821E+02 -.721E+02 0.892E+03 0.322E+01 -.164E+02 -.304E+02 0.351E-01 0.252E-01 -.459E-01
-.256E+02 -.455E+02 0.303E+03 0.321E+02 0.587E+02 -.314E+03 -.658E+01 -.132E+02 0.105E+02 0.826E-02 0.481E-02 0.883E-01
-.572E+02 0.112E+03 -.943E+03 0.611E+02 -.119E+03 0.966E+03 -.392E+01 0.713E+01 -.222E+02 -.392E-03 0.968E-02 -.151E-01
0.896E+02 -.469E+02 0.892E+03 -.116E+03 0.424E+02 -.912E+03 0.262E+02 0.447E+01 0.203E+02 0.218E-02 0.437E-02 -.433E-01
0.724E+02 -.449E+02 -.692E+02 -.879E+02 0.541E+02 0.785E+02 0.151E+02 -.894E+01 -.988E+01 0.168E-01 -.219E-01 0.994E-01
0.103E+03 -.240E+00 0.455E+03 -.127E+03 -.122E+01 -.455E+03 0.241E+02 0.154E+01 -.603E+00 -.211E-02 -.827E-02 0.765E-01
-.676E+02 -.991E+01 -.431E+03 0.838E+02 -.370E+01 0.418E+03 -.160E+02 0.136E+02 0.130E+02 -.873E-02 -.738E-02 0.240E-01
-.460E+02 0.852E+02 0.861E+03 0.402E+02 -.114E+03 -.845E+03 0.584E+01 0.288E+02 -.160E+02 0.169E-01 -.221E-01 -.394E-01
-.515E+02 -.407E+02 0.591E+02 0.660E+02 0.513E+02 -.701E+02 -.145E+02 -.105E+02 0.109E+02 0.344E-02 -.804E-02 0.848E-01
-.892E+02 0.384E+01 0.447E+03 0.111E+03 -.557E+01 -.447E+03 -.219E+02 0.166E+01 -.365E+00 0.207E-02 0.102E-01 0.777E-01
-.663E+02 0.758E+02 -.699E+03 0.867E+02 -.842E+02 0.716E+03 -.203E+02 0.825E+01 -.166E+02 -.144E-01 0.525E-01 0.636E-02
0.100E+02 0.949E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.226E+01 0.232E+02 0.230E+01 -.931E-02 -.105E-01 0.346E-01
0.459E+02 0.290E+02 -.143E+03 -.573E+02 -.326E+02 0.126E+03 0.117E+02 0.362E+01 0.169E+02 -.178E-01 0.146E-01 0.738E-01
0.183E+02 -.985E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.160E+01 -.211E+02 -.394E+01 0.207E-01 0.311E-02 0.510E-01
0.585E+02 0.929E+01 -.403E+03 -.702E+02 -.673E+01 0.420E+03 0.116E+02 -.265E+01 -.171E+02 0.180E-01 0.165E-01 0.529E-01
-.355E+02 0.768E+02 0.131E+03 0.450E+02 -.959E+02 -.118E+03 -.932E+01 0.192E+02 -.134E+02 -.101E-01 -.111E-01 0.999E-01
-.412E+02 -.394E+02 0.345E+03 0.520E+02 0.498E+02 -.361E+03 -.109E+02 -.104E+02 0.157E+02 0.125E-01 -.636E-02 0.943E-01
-.108E+03 -.644E+02 -.934E+03 0.118E+03 0.719E+02 0.958E+03 -.109E+02 -.771E+01 -.232E+02 -.211E-01 -.111E-01 -.667E-02
0.687E+02 -.478E+02 0.909E+03 -.900E+02 0.411E+02 -.934E+03 0.214E+02 0.664E+01 0.247E+02 -.697E-03 0.971E-02 -.472E-01
0.534E+02 -.179E+02 -.118E+03 -.666E+02 0.317E+02 0.132E+03 0.132E+02 -.138E+02 -.145E+02 -.162E-01 0.895E-02 0.861E-01
0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.120E+02 -.613E-02 -.528E-02 0.709E-01
-.186E+02 0.110E+03 -.348E+03 0.864E+01 -.125E+03 0.329E+03 0.999E+01 0.147E+02 0.188E+02 -.766E-02 0.688E-02 0.276E-01
-.576E+02 0.824E+02 0.856E+03 0.543E+02 -.111E+03 -.839E+03 0.330E+01 0.289E+02 -.168E+02 -.649E-03 -.193E-02 -.314E-01
-.782E+02 -.456E+02 0.117E+03 0.963E+02 0.570E+02 -.130E+03 -.180E+02 -.115E+02 0.134E+02 -.624E-02 0.560E-02 0.860E-01
-.327E+02 0.437E+02 0.344E+03 0.399E+02 -.561E+02 -.329E+03 -.715E+01 0.123E+02 -.158E+02 0.215E-02 0.170E-02 0.876E-01
-.724E+02 -.105E+03 -.494E+03 0.818E+02 0.129E+03 0.488E+03 -.939E+01 -.239E+02 0.594E+01 0.177E-01 -.118E-01 0.642E-02
0.763E-02 0.701E+02 0.696E+03 0.424E+00 -.869E+02 -.700E+03 -.346E+00 0.168E+02 0.351E+01 -.829E-02 -.629E-02 0.371E-01
0.694E+01 0.617E+02 -.127E+03 -.111E+02 -.777E+02 0.113E+03 0.521E+01 0.156E+02 0.122E+02 0.374E-01 0.787E-02 0.619E-01
0.548E+01 -.823E+02 0.643E+03 -.829E+01 0.102E+03 -.638E+03 0.275E+01 -.197E+02 -.505E+01 -.101E-02 0.182E-02 0.375E-01
-.762E+01 -.145E+03 -.320E+03 0.208E+00 0.166E+03 0.334E+03 0.735E+01 -.210E+02 -.138E+02 -.535E-02 -.120E-01 0.497E-01
-.311E+02 0.590E+02 0.147E+03 0.363E+02 -.741E+02 -.135E+03 -.525E+01 0.152E+02 -.120E+02 -.515E-02 0.365E-02 0.862E-01
0.130E+02 0.207E+03 -.904E+03 -.202E+02 -.231E+03 0.918E+03 0.721E+01 0.241E+02 -.144E+02 -.222E-01 0.238E-01 -.166E-01
-.145E+02 -.617E+02 0.290E+03 0.179E+02 0.780E+02 -.299E+03 -.335E+01 -.163E+02 0.889E+01 -.203E-02 0.419E-02 0.859E-01
0.755E+02 0.122E+03 -.997E+03 -.879E+02 -.126E+03 0.103E+04 0.123E+02 0.313E+01 -.288E+02 -.729E-02 0.136E-01 -.719E-01
0.707E+02 -.470E+02 0.905E+03 -.929E+02 0.411E+02 -.928E+03 0.222E+02 0.590E+01 0.238E+02 -.603E-03 0.366E-02 -.415E-01
0.458E+02 -.585E+02 -.111E+03 -.570E+02 0.706E+02 0.126E+03 0.110E+02 -.121E+02 -.155E+02 -.102E-01 -.168E-01 0.803E-01
0.623E+02 0.448E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.139E+02 -.616E-02 -.136E-01 0.711E-01
-.198E+02 0.350E+01 -.491E+03 0.225E+02 -.182E+02 0.480E+03 -.270E+01 0.148E+02 0.105E+02 -.441E-03 -.713E-02 0.196E-01
-.551E+02 0.821E+02 0.856E+03 0.508E+02 -.111E+03 -.840E+03 0.439E+01 0.289E+02 -.167E+02 -.428E-03 -.150E-01 -.368E-01
-.602E+02 -.362E+02 0.811E+02 0.753E+02 0.482E+02 -.941E+02 -.151E+02 -.119E+02 0.128E+02 -.419E-02 0.742E-02 0.797E-01
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 0.246E-03 0.778E-02 0.892E-01
-.107E+03 0.581E+02 -.648E+03 0.126E+03 -.657E+02 0.656E+03 -.189E+02 0.766E+01 -.753E+01 0.671E-02 0.127E-01 0.797E-02
0.451E+01 0.491E+02 0.702E+03 -.456E+01 -.641E+02 -.705E+03 0.151E+00 0.150E+02 0.371E+01 -.930E-02 -.128E-01 0.409E-01
0.445E+02 0.637E+02 -.179E+03 -.581E+02 -.776E+02 0.163E+03 0.129E+02 0.141E+02 0.174E+02 0.744E-02 -.643E-03 0.554E-01
0.116E+01 -.921E+02 0.655E+03 -.332E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.406E+01 -.185E-02 0.363E-02 0.400E-01
0.258E+02 0.166E+02 -.388E+03 -.361E+02 -.101E+02 0.401E+03 0.103E+02 -.657E+01 -.123E+02 -.594E-02 0.946E-02 0.473E-01
-.361E+02 0.228E+02 0.127E+03 0.459E+02 -.303E+02 -.113E+03 -.975E+01 0.742E+01 -.145E+02 0.523E-03 -.568E-02 0.890E-01
0.329E+02 -.951E+02 -.630E+03 -.461E+02 0.922E+02 0.609E+03 0.132E+02 0.308E+01 0.211E+02 -.110E-01 -.229E-01 0.344E-01
-.231E+02 -.527E+02 0.302E+03 0.288E+02 0.658E+02 -.313E+03 -.565E+01 -.131E+02 0.112E+02 -.138E-02 -.163E-02 0.812E-01
0.858E+02 -.145E+03 -.812E+03 -.856E+02 0.152E+03 0.822E+03 0.438E+00 -.707E+01 -.949E+01 0.228E-01 -.132E-01 0.849E-02
0.253E+02 0.107E+03 -.929E+03 -.245E+02 -.112E+03 0.944E+03 -.118E+01 0.396E+01 -.156E+02 0.179E-01 0.233E-01 -.493E-02
0.238E+01 0.209E+01 -.490E+03 -.237E+02 0.204E+02 0.482E+03 0.214E+02 -.223E+02 0.724E+01 -.481E-01 -.136E-01 0.144E-01
-.858E+02 -.167E+03 -.946E+03 0.113E+03 0.160E+03 0.973E+03 -.276E+02 0.708E+01 -.265E+02 -.167E-01 -.176E-01 -.157E-01
-.927E+02 0.913E+01 -.925E+03 0.114E+03 0.219E+02 0.935E+03 -.218E+02 -.309E+02 -.103E+02 0.940E-02 -.140E-01 -.375E-01
0.940E+02 -.151E+03 -.703E+03 -.105E+03 0.174E+03 0.676E+03 0.113E+02 -.227E+02 0.273E+02 0.124E-01 -.133E-01 -.925E-02
-.817E+02 0.479E+02 -.919E+03 0.630E+02 -.664E+02 0.942E+03 0.187E+02 0.190E+02 -.222E+02 -.237E-01 0.312E-02 -.482E-01
0.131E+03 -.119E+03 -.829E+03 -.150E+03 0.117E+03 0.823E+03 0.182E+02 0.112E+01 0.395E+01 0.344E-01 -.204E-01 -.544E-01
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.608E-02 0.183E-01 -.432E-02
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.193E-02 0.307E-03 -.907E-02
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.597E-02 0.991E-02 -.591E-02
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.215E-02 -.245E-02 -.927E-02
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.325E-02 0.108E-01 -.496E-02
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.244E-03 -.446E-03 -.748E-02
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.260E-02 0.705E-02 -.520E-02
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.917E-04 -.169E-02 -.836E-02
-.317E+02 0.389E+02 -.273E+02 0.372E+02 -.420E+02 0.229E+02 -.555E+01 0.308E+01 0.451E+01 -.732E-02 0.138E-02 0.569E-02
0.451E+02 0.544E+02 -.958E+02 -.508E+02 -.589E+02 0.925E+02 0.572E+01 0.461E+01 0.334E+01 0.551E-02 0.457E-02 -.243E-02
0.467E+02 -.769E+02 -.146E+03 -.517E+02 0.836E+02 0.145E+03 0.497E+01 -.663E+01 0.510E+00 -.174E-02 -.134E-02 -.250E-02
-.245E+02 0.753E+02 -.162E+03 0.269E+02 -.831E+02 0.162E+03 -.240E+01 0.779E+01 -.420E+00 0.199E-02 -.124E-02 -.726E-02
0.327E+02 -.441E+01 -.196E+03 -.372E+02 0.192E+01 0.203E+03 0.456E+01 0.249E+01 -.638E+01 0.615E-03 -.176E-02 -.171E-02
-.895E+02 -.234E+02 -.153E+03 0.967E+02 0.259E+02 0.153E+03 -.762E+01 -.241E+01 -.618E+00 -.275E-01 -.865E-02 -.815E-02
-.347E+02 -.741E+01 -.188E+03 0.417E+02 0.667E+01 0.197E+03 -.551E+01 0.116E+01 -.793E+01 -.636E-03 -.275E-02 -.204E-01
0.487E+02 -.540E+02 -.117E+03 -.507E+02 0.556E+02 0.114E+03 0.199E+01 -.130E+01 0.344E+01 0.804E-02 -.511E-02 0.513E-02
-----------------------------------------------------------------------------------------------
-.108E+03 -.776E+02 0.557E+02 0.398E-12 -.263E-12 0.307E-11 0.108E+03 0.778E+02 -.587E+02 -.118E-01 -.775E-01 0.300E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.011286 0.116831 0.186692
3.61639 1.20186 7.19583 -0.072097 -0.051456 0.024383
2.95295 0.85646 14.26592 -0.013229 0.239438 -0.202956
0.95336 3.86737 3.50655 -0.015105 -0.024838 0.065590
0.88511 3.71588 10.83686 0.104409 0.453050 -0.319175
3.39957 3.60760 5.35624 -0.009999 0.008714 0.008210
3.35593 3.40246 12.58957 -0.292736 -0.446438 -0.260421
1.23036 6.14443 8.94875 -0.108867 -0.231656 0.303274
3.67381 6.07690 7.18436 -0.030102 -0.000725 0.131452
3.21114 5.78161 14.48982 -0.380352 -0.101746 -0.923376
1.08088 8.72505 3.43409 -0.009673 0.005072 0.048768
0.83505 8.52989 10.86021 0.356255 -0.130014 0.026767
3.47900 8.48857 5.35309 -0.010783 -0.033601 0.011618
3.34589 8.17292 12.62658 0.032670 0.098784 0.206791
6.06295 1.68164 9.06016 0.021014 -0.040475 -0.124746
8.44711 0.95776 7.22042 0.087027 -0.015592 -0.016428
7.92087 1.18707 14.45147 -0.053974 0.098051 0.071799
5.78885 3.58967 3.47989 0.041957 -0.028466 0.080183
5.82152 4.13223 10.79981 -0.289111 0.815533 -0.131175
8.22723 3.38064 5.37634 0.027297 0.041566 0.005586
8.14487 3.44169 12.55588 0.069808 -0.026607 0.070324
6.13485 6.60862 9.02305 -0.059555 -0.071154 0.183316
8.50944 5.88563 7.14719 0.071865 0.034021 0.105208
7.92563 6.38822 15.26157 0.385582 0.129878 0.075851
5.86005 8.46696 3.45793 0.042668 0.009800 0.097301
5.72428 9.00627 10.85230 0.342807 -0.640133 0.643666
8.32562 8.27961 5.30484 0.007836 0.007047 -0.021840
8.17422 8.34052 12.76254 0.029692 -0.120709 0.188518
9.40423 3.77552 15.24480 -0.107136 0.024585 0.049042
5.28132 2.14718 15.25286 -0.046892 -0.052141 -0.191098
5.55617 5.02520 16.55969 0.015208 0.008042 0.286831
0.67119 0.16173 2.42132 -0.000186 -0.007924 -0.004038
0.76780 0.29346 10.27278 -0.125292 0.000187 -0.096883
2.91128 2.35946 6.28834 0.003902 0.031876 -0.013774
2.94620 1.82718 12.93646 0.050521 0.027552 0.188239
1.47831 2.63152 2.52086 0.011965 0.028709 -0.023334
1.49556 2.70844 9.72226 -0.037976 -0.188448 -0.145103
4.04844 4.78404 6.27610 0.021840 -0.095494 -0.053958
3.48551 4.27785 13.95654 0.053132 0.022709 0.128641
4.50654 3.02370 4.31286 0.050394 -0.018388 -0.035712
4.34341 3.66693 11.26079 -0.419931 -0.599791 1.306036
2.14386 4.25717 4.55451 -0.061461 0.022915 -0.028389
1.90969 3.96205 12.04060 0.038037 0.040340 -0.049244
2.57870 0.69806 8.34730 0.049608 -0.009321 -0.068900
1.46843 0.70060 14.92958 -0.009267 -0.060504 -0.041137
0.11021 1.42344 7.87481 -0.064897 0.016415 -0.077810
8.73311 2.24929 15.42318 -0.038755 0.007428 -0.005605
0.46855 5.08377 2.57039 0.002420 0.000085 -0.004403
0.66453 5.14960 10.10374 -0.262682 0.188352 -0.485137
2.97805 7.24526 6.28421 -0.015412 0.071269 -0.053262
3.68346 6.70329 13.20971 0.152843 -0.009349 0.157324
1.58928 7.44464 2.49881 0.009415 -0.015612 -0.018614
1.37728 7.59736 9.65529 -0.028215 0.112651 0.006068
4.08337 9.68223 6.28579 0.020534 -0.053309 -0.025882
3.65145 9.19822 13.85515 0.010022 -0.127193 -0.061604
4.61780 7.90053 4.34818 0.035333 0.004459 -0.018883
4.25961 8.49336 11.33067 0.274925 0.025958 -0.249738
2.24916 9.12422 4.50229 -0.043789 0.024278 -0.020386
1.79915 8.42680 12.17446 -0.062019 -0.074368 -0.086152
2.67365 5.63953 8.39714 0.081030 0.027341 -0.112859
0.25361 6.27231 7.66067 -0.033507 0.063456 -0.118492
9.00030 5.25587 15.90782 -0.125210 -0.139440 -0.054048
5.41072 9.63904 2.44869 0.010684 -0.008269 -0.019289
5.58200 0.79556 10.34351 0.089579 -0.050944 0.207734
7.93904 1.91280 6.00913 -0.031036 0.047715 -0.007590
7.63963 1.95313 13.02528 -0.016942 0.009221 0.012052
6.31234 2.32119 2.53686 -0.015318 0.013402 -0.021245
6.39338 3.17739 9.61049 0.084647 -0.071489 0.148831
8.53974 4.34863 6.64330 -0.016594 -0.109439 -0.081974
8.96656 4.17886 13.72743 -0.008270 0.018563 -0.037123
9.47558 3.22251 4.35528 0.076191 -0.022971 -0.045987
9.19630 3.19497 11.41241 1.129314 -0.319324 -1.820311
6.95325 3.96298 4.55802 -0.068571 0.015629 -0.033652
6.85672 4.25015 12.05386 -0.067056 0.042194 -0.053631
7.36775 0.96360 8.43014 -0.071319 0.019045 0.035696
6.49379 0.97131 15.25742 -0.000701 0.320789 0.118959
4.92637 1.82554 7.91693 0.051226 0.010073 0.038869
3.84074 1.44585 15.51731 -0.069837 0.020634 0.085784
5.37401 4.77851 2.47698 -0.005352 0.011882 -0.044854
5.70209 5.65574 10.26315 -0.175054 0.088814 -0.369680
8.02405 6.79255 5.89061 -0.035618 0.059865 -0.040355
8.12798 6.99431 13.72795 -0.044046 0.129142 -0.155259
6.35244 7.18407 2.51896 0.011074 0.003804 -0.024166
6.29235 8.10836 9.62738 -0.001420 0.101874 -0.086109
8.64195 9.21814 6.59683 0.005681 -0.051201 -0.029642
8.63716 9.53509 13.90642 -0.102220 0.006927 0.030916
9.57290 8.14634 4.28435 0.086410 -0.021561 -0.031551
9.10077 8.08767 11.38626 -0.750969 0.325651 1.710809
7.05564 8.87635 4.48975 -0.084149 0.041694 -0.051814
6.73336 8.84025 12.16509 -0.041457 -0.004604 -0.041252
7.53745 6.07474 8.42896 -0.006653 -0.012425 -0.047288
6.48001 5.66195 15.34624 -0.017704 0.193461 -0.118768
5.04257 6.65376 7.83014 -0.015407 0.019467 -0.086821
4.06680 5.83777 15.88587 0.660223 -0.212915 0.760219
5.40880 3.41089 16.25178 -0.333028 -0.239045 -0.125305
5.27712 2.62065 13.66838 0.017928 0.118325 -0.069104
8.08105 7.58986 16.36853 -0.005202 0.036148 0.075743
1.18146 3.56424 15.76710 0.018267 0.098055 0.020742
1.67019 6.29317 14.70042 0.279407 0.015333 0.308191
6.56770 4.82704 17.90728 -0.087111 0.497500 0.025538
4.32106 6.07555 18.12843 -1.181245 -1.182464 -2.535416
0.97890 1.10553 2.51757 -0.000860 -0.029094 -0.005887
1.91994 2.91559 1.70414 0.005385 -0.016146 0.011328
0.90863 5.97807 2.57133 0.004546 -0.002253 0.000917
2.02044 7.69333 1.66475 -0.002598 -0.011108 0.026950
5.74587 0.83143 2.53578 0.002549 -0.020349 -0.019951
6.68857 2.58671 1.68167 0.002658 -0.011370 0.013804
5.74850 5.70069 2.54215 0.012699 0.009563 0.000643
6.74205 7.43679 1.66582 0.008123 -0.016922 0.022187
5.99057 2.22003 13.12125 -0.060983 -0.023687 0.082392
0.78833 0.14097 14.50086 0.052639 0.054873 0.036258
7.48842 8.35448 16.28057 0.009048 0.036562 0.001110
1.44789 2.62310 15.80402 0.005143 -0.054911 -0.024321
1.15115 5.98145 15.46417 0.034539 0.003723 0.070949
7.49632 5.13854 17.95228 -0.502121 0.046263 -0.384362
4.85126 5.98921 18.88245 1.427715 0.408797 1.743168
3.94226 6.31144 17.15814 0.048080 0.276005 0.310003
-----------------------------------------------------------------------------------
total drift: 0.071406 0.065478 0.030221
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.8820527613 eV
energy without entropy= -844.9136393942 energy(sigma->0) = -844.89258164
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.982 0.499 2.111
4 0.627 0.982 0.503 2.113
5 0.623 0.994 0.528 2.145
6 0.619 0.975 0.509 2.103
7 0.604 0.921 0.467 1.993
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.972 0.494 2.091
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.624 0.989 0.519 2.131
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.470 2.035
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.560 2.230
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.467 2.029
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.980 0.518 2.116
28 0.600 0.892 0.433 1.925
29 0.623 0.954 0.472 2.049
30 0.622 0.962 0.484 2.069
31 0.592 0.850 0.403 1.845
32 1.239 2.975 0.009 4.222
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.969 0.006 4.210
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.005 0.006 4.246
40 1.235 2.990 0.006 4.231
41 1.235 2.975 0.005 4.215
42 1.234 2.992 0.005 4.231
43 1.236 3.002 0.006 4.244
44 1.235 2.991 0.006 4.232
45 1.239 2.969 0.010 4.217
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.200
48 1.239 2.973 0.009 4.221
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.236 2.987 0.006 4.229
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.002 0.005 4.239
58 1.234 2.993 0.005 4.232
59 1.233 2.993 0.005 4.231
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.241 2.945 0.006 4.192
63 1.239 2.972 0.009 4.221
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.237
66 1.242 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.230
69 1.233 3.001 0.005 4.240
70 1.241 2.997 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.234
74 1.238 2.998 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.241 2.943 0.006 4.191
77 1.231 3.005 0.005 4.241
78 1.242 2.973 0.007 4.223
79 1.239 2.974 0.009 4.222
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.967 0.004 4.200
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.947 0.005 4.185
87 1.229 3.010 0.004 4.243
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.007 0.005 4.244
92 1.240 2.982 0.006 4.228
93 1.231 3.007 0.005 4.242
94 1.237 2.958 0.005 4.200
95 1.229 2.992 0.005 4.226
96 1.244 2.982 0.010 4.237
97 1.244 2.955 0.011 4.209
98 1.245 2.959 0.011 4.215
99 1.244 2.958 0.010 4.213
100 1.241 2.937 0.009 4.188
101 1.222 2.997 0.008 4.227
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 0.147 0.006 0.000 0.153
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 0.157
115 0.149 0.006 0.000 0.155
116 0.159 0.007 0.001 0.167
117 0.112 0.006 0.000 0.118
--------------------------------------------------
tot 108.02 239.17 16.00 363.19
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 1101.279
User time (sec): 870.631
System time (sec): 230.648
Elapsed time (sec): 1101.820
Maximum memory used (kb): 955240.
Average memory used (kb): N/A
Minor page faults: 370423
Major page faults: 0
Voluntary context switches: 28845