iterations/neb0_image05_iter24_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 03:28:25
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 35 1.64 78 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.60 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 1.64 43 1.64 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 0.328 0.594 0.618- 39 1.62 99 1.63 51 1.65 94 1.66
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 1.61 57 1.62 55 1.63 59 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.122 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 74 1.63 68 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 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 0.814 0.655 0.651- 92 1.64 97 1.65 82 1.67 62 1.69
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.542 0.220 0.651- 95 1.62 78 1.63 96 1.66 76 1.70
31 0.573 0.515 0.708- 92 1.65 95 1.66 100 1.67 94 1.89
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.303 0.187 0.552- 3 1.64 7 1.66
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.357 0.439 0.596- 10 1.62 7 1.64
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 1.64
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 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.377 0.688 0.563- 14 1.61 10 1.65
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 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- 12 1.63 14 1.63
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.925 0.539 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 0.703 0.436 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.667 0.098 0.651- 17 1.65 30 1.70
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.662- 30 1.63 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 1.65 24 1.67
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.594- 17 1.66 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.68
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.664 0.579 0.655- 24 1.64 31 1.65
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.414 0.603 0.680- 10 1.66 31 1.89
95 0.557 0.349 0.694- 30 1.62 31 1.66
96 0.542 0.269 0.583- 110 0.99 30 1.66
97 0.830 0.779 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.170 0.646 0.627- 114 0.97 10 1.63
100 0.677 0.493 0.764- 115 0.97 31 1.67
101 0.442 0.628 0.773- 116 0.94 117 1.03
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 0.99
111 0.081 0.015 0.619- 45 0.98
112 0.768 0.858 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 0.771 0.526 0.767- 100 0.97
116 0.497 0.612 0.805- 101 0.94
117 0.403 0.649 0.733- 101 1.03
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
0.302665980 0.087862980 0.608784850
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343931960 0.348732480 0.537263480
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.328250390 0.594008900 0.618288120
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343370090 0.838915870 0.539008810
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.813539700 0.121724510 0.616753110
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835594560 0.353142550 0.535942260
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.813784580 0.655266550 0.651383340
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838793370 0.856167290 0.544724110
0.964953810 0.387289370 0.650766690
0.542448810 0.219510260 0.651127170
0.573005070 0.515457460 0.708021990
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302506200 0.187304830 0.552211700
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.357480240 0.439418940 0.595758550
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195905220 0.406743530 0.513893140
0.264636230 0.071637870 0.356300840
0.150766850 0.071865470 0.637333220
0.011309780 0.146078830 0.336132900
0.896349770 0.230786430 0.658267320
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.377413930 0.687757160 0.563475620
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374788150 0.943900550 0.591453930
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184507930 0.864976910 0.519668180
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.924864350 0.539376550 0.679035420
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783895230 0.200304890 0.555972370
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920215340 0.428802860 0.585929430
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703498950 0.436127160 0.514457510
0.756106810 0.098888730 0.359836870
0.667191070 0.097969530 0.651092350
0.505562790 0.187344010 0.337930610
0.393513260 0.148111270 0.662369410
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834180910 0.718074560 0.585742020
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886367810 0.978474740 0.593567410
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690845880 0.907207290 0.519195500
0.773522520 0.623413830 0.359786520
0.664175530 0.579198030 0.654770550
0.517488120 0.682834440 0.334225970
0.413982110 0.602955930 0.679650780
0.557356480 0.349079890 0.693939740
0.541667840 0.269204590 0.583344510
0.829711100 0.779350590 0.698832250
0.121243250 0.365839500 0.673009390
0.170020650 0.645676580 0.626987180
0.677360670 0.492635510 0.763934080
0.441599730 0.628228620 0.772976660
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
0.614974180 0.227973400 0.560009990
0.081189840 0.014619610 0.618988570
0.768211800 0.857597760 0.694930420
0.148542000 0.269141430 0.674607740
0.118116630 0.613817860 0.659891890
0.770874390 0.526051460 0.767056960
0.496756690 0.612134330 0.805151800
0.402570660 0.649347150 0.733135550
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
0.30266598 0.08786298 0.60878485
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34393196 0.34873248 0.53726348
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32825039 0.59400890 0.61828812
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34337009 0.83891587 0.53900881
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81353970 0.12172451 0.61675311
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83559456 0.35314255 0.53594226
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81378458 0.65526655 0.65138334
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83879337 0.85616729 0.54472411
0.96495381 0.38728937 0.65076669
0.54244881 0.21951026 0.65112717
0.57300507 0.51545746 0.70802199
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30250620 0.18730483 0.55221170
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35748024 0.43941894 0.59575855
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19590522 0.40674353 0.51389314
0.26463623 0.07163787 0.35630084
0.15076685 0.07186547 0.63733322
0.01130978 0.14607883 0.33613290
0.89634977 0.23078643 0.65826732
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37741393 0.68775716 0.56347562
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37478815 0.94390055 0.59145393
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18450793 0.86497691 0.51966818
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92486435 0.53937655 0.67903542
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78389523 0.20030489 0.55597237
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92021534 0.42880286 0.58592943
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70349895 0.43612716 0.51445751
0.75610681 0.09888873 0.35983687
0.66719107 0.09796953 0.65109235
0.50556279 0.18734401 0.33793061
0.39351326 0.14811127 0.66236941
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83418091 0.71807456 0.58574202
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88636781 0.97847474 0.59356741
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69084588 0.90720729 0.51919550
0.77352252 0.62341383 0.35978652
0.66417553 0.57919803 0.65477055
0.51748812 0.68283444 0.33422597
0.41398211 0.60295593 0.67965078
0.55735648 0.34907989 0.69393974
0.54166784 0.26920459 0.58334451
0.82971110 0.77935059 0.69883225
0.12124325 0.36583950 0.67300939
0.17002065 0.64567658 0.62698718
0.67736067 0.49263551 0.76393408
0.44159973 0.62822862 0.77297666
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
0.61497418 0.22797340 0.56000999
0.08118984 0.01461961 0.61898857
0.76821180 0.85759776 0.69493042
0.14854200 0.26914143 0.67460774
0.11811663 0.61381786 0.65989189
0.77087439 0.52605146 0.76705696
0.49675669 0.61213433 0.80515180
0.40257066 0.64934715 0.73313555
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.94927416 0.85616499 14.26241665
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.35138308 3.39816088 12.58683689
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.19857684 5.78821280 14.48505622
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34590804 8.17466469 12.62772592
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.92739117 1.18612258 14.44909450
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14230078 3.44113401 12.55588377
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.92977736 6.38512695 15.26040045
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17347101 8.34276805 12.76162214
9.40281871 3.77387155 15.24595377
5.28579479 2.13897822 15.25439898
5.58354476 5.02278244 16.58731261
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94771721 1.82515820 12.93703900
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.48340185 4.28183877 13.95724067
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90896315 3.96343911 12.03932404
2.57870011 0.69806233 8.34730206
1.46912043 0.70028014 14.93123873
0.11020612 1.42343886 7.87481402
8.73431899 2.24885683 15.42167613
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.67764211 6.70172585 13.20092651
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65205567 9.19766901 13.85639341
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79790431 8.42861180 12.17461983
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.01217418 5.25585770 15.90822453
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63852597 1.95183495 13.02514277
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96687274 4.17839228 13.72696719
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85511889 4.24976261 12.05254592
7.36774671 0.96360343 8.43014304
6.50132329 0.95464645 15.25358323
4.92636561 1.82553998 7.91693019
3.83451913 1.44324361 15.51777858
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.12852572 6.99714830 13.72257661
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63705158 9.53457098 13.90590734
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73182333 8.84011814 12.16354603
7.53745096 6.07474385 8.42896346
6.47193890 5.64389095 15.33975492
5.04256984 6.65375729 7.83013907
4.03397415 5.87539553 15.92264099
5.43105990 3.40154615 16.25739817
5.27818477 2.62321567 13.66640851
8.08497047 7.59424154 16.37201833
1.18143303 3.56485716 15.76704863
1.65673562 6.29167921 14.68885502
6.60041912 4.80039805 17.89720317
4.30308908 6.12166071 18.10904984
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
5.99250520 2.22144576 13.11973484
0.79113978 0.14245816 14.50146614
7.48570161 8.35670700 16.28060750
1.44744078 2.62260022 15.80449426
1.15096624 5.98123765 15.45973603
7.51164674 5.12601376 17.97036500
4.84055615 5.96483279 18.86283872
3.92277733 6.32744642 17.17566506
--------------------------------------------------------------------------------------------------------
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 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1362 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4234064E+04 (-0.2385718E+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 = 46031.75540742
-Hartree energ DENC = -76147.46957497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83018687
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01628540
eigenvalues EBANDS = -1923.12803970
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.06418142 eV
energy without entropy = 4234.04789603 energy(sigma->0) = 4234.05875296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4659078E+04 (-0.4563195E+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 = 46031.75540742
-Hartree energ DENC = -76147.46957497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83018687
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01308637
eigenvalues EBANDS = -6582.20249570
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.01347360 eV
energy without entropy = -425.02655997 energy(sigma->0) = -425.01783573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5158240E+03 (-0.5135179E+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 = 46031.75540742
-Hartree energ DENC = -76147.46957497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83018687
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02953070
eigenvalues EBANDS = -7098.04291165
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.83744523 eV
energy without entropy = -940.86697593 energy(sigma->0) = -940.84728880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1242581E+02 (-0.1237856E+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 = 46031.75540742
-Hartree energ DENC = -76147.46957497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83018687
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02956107
eigenvalues EBANDS = -7110.46875000
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.26325320 eV
energy without entropy = -953.29281427 energy(sigma->0) = -953.27310689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4037387E+00 (-0.4031855E+00)
number of electron 560.0000103 magnetization
augmentation part 51.9154581 magnetization
Broyden mixing:
rms(total) = 0.80947E+01 rms(broyden)= 0.80891E+01
rms(prec ) = 0.84079E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.75540742
-Hartree energ DENC = -76147.46957497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83018687
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02952546
eigenvalues EBANDS = -7110.87245308
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.66699189 eV
energy without entropy = -953.69651735 energy(sigma->0) = -953.67683371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081288E+03 (-0.4708998E+02)
number of electron 560.0000089 magnetization
augmentation part 42.2479158 magnetization
Broyden mixing:
rms(total) = 0.37465E+01 rms(broyden)= 0.37442E+01
rms(prec ) = 0.37792E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1300
1.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.75540742
-Hartree energ DENC = -77462.29039275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.63410382
PAW double counting = 45719.54016476 -45322.89958558
entropy T*S EENTRO = 0.02462980
eigenvalues EBANDS = -5748.01965449
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.53815601 eV
energy without entropy = -845.56278581 energy(sigma->0) = -845.54636594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4173836E+00 (-0.1444999E+01)
number of electron 560.0000090 magnetization
augmentation part 41.5723092 magnetization
Broyden mixing:
rms(total) = 0.14536E+01 rms(broyden)= 0.14534E+01
rms(prec ) = 0.14821E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2711
1.2711 1.2711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.75540742
-Hartree energ DENC = -77675.93016448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.52500397
PAW double counting = 65081.56729237 -64684.58098416
entropy T*S EENTRO = 0.02605050
eigenvalues EBANDS = -5545.20054902
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.12077241 eV
energy without entropy = -845.14682291 energy(sigma->0) = -845.12945591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3580905E+00 (-0.9132690E-01)
number of electron 560.0000090 magnetization
augmentation part 41.7813702 magnetization
Broyden mixing:
rms(total) = 0.60610E+00 rms(broyden)= 0.60601E+00
rms(prec ) = 0.62702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5440
1.0821 1.0821 2.4677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.75540742
-Hartree energ DENC = -77781.33463320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.40808197
PAW double counting = 74842.14976419 -74445.22240587
entropy T*S EENTRO = 0.08624603
eigenvalues EBANDS = -5443.32231342
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.76268189 eV
energy without entropy = -844.84892792 energy(sigma->0) = -844.79143057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3966
total energy-change (2. order) : 0.4163664E-02 (-0.3565002E-01)
number of electron 560.0000089 magnetization
augmentation part 41.7234009 magnetization
Broyden mixing:
rms(total) = 0.17010E+00 rms(broyden)= 0.16947E+00
rms(prec ) = 0.18681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3203
2.5164 1.0969 1.0969 0.5711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.75540742
-Hartree energ DENC = -77920.86915805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.11991997
PAW double counting = 82431.31108173 -82034.94476810
entropy T*S EENTRO = 0.07589247
eigenvalues EBANDS = -5308.92406465
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.75851823 eV
energy without entropy = -844.83441069 energy(sigma->0) = -844.78381571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.4457230E-01 (-0.2183272E-01)
number of electron 560.0000086 magnetization
augmentation part 41.6901344 magnetization
Broyden mixing:
rms(total) = 0.13933E+00 rms(broyden)= 0.13908E+00
rms(prec ) = 0.15235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1285
2.5185 1.1007 1.1007 0.4613 0.4613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.75540742
-Hartree energ DENC = -77938.10105921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.60857265
PAW double counting = 82511.59753642 -82115.24840450
entropy T*S EENTRO = 0.08265148
eigenvalues EBANDS = -5292.12582118
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.71394592 eV
energy without entropy = -844.79659740 energy(sigma->0) = -844.74149641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.1737516E-01 (-0.5181521E-02)
number of electron 560.0000089 magnetization
augmentation part 41.6831122 magnetization
Broyden mixing:
rms(total) = 0.10643E+00 rms(broyden)= 0.10631E+00
rms(prec ) = 0.11952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1129
2.5432 1.1171 1.1171 0.7302 0.7302 0.4396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.75540742
-Hartree energ DENC = -77941.05692100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.66732711
PAW double counting = 82427.82792593 -82031.45295124
entropy T*S EENTRO = 0.09012480
eigenvalues EBANDS = -5289.24465477
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.69657076 eV
energy without entropy = -844.78669555 energy(sigma->0) = -844.72661236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3687
total energy-change (2. order) : 0.1209636E-01 (-0.3736589E-02)
number of electron 560.0000084 magnetization
augmentation part 41.6838036 magnetization
Broyden mixing:
rms(total) = 0.12419E+00 rms(broyden)= 0.12370E+00
rms(prec ) = 0.14189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0817
2.5523 1.1360 1.1360 0.9642 0.9642 0.5869 0.2323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.75540742
-Hartree energ DENC = -77952.78777906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.79498339
PAW double counting = 82292.27337443 -81895.83898807
entropy T*S EENTRO = 0.11704499
eigenvalues EBANDS = -5277.71568851
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.68447440 eV
energy without entropy = -844.80151939 energy(sigma->0) = -844.72348940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) : 0.2609383E-01 (-0.2761763E-02)
number of electron 560.0000088 magnetization
augmentation part 41.6842385 magnetization
Broyden mixing:
rms(total) = 0.48738E-01 rms(broyden)= 0.48162E-01
rms(prec ) = 0.58864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0919
2.5418 1.6276 1.0178 1.0178 0.8737 0.8737 0.5292 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.75540742
-Hartree energ DENC = -77959.00257651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88573795
PAW double counting = 82132.82129949 -81736.33761154
entropy T*S EENTRO = 0.12588252
eigenvalues EBANDS = -5271.62369090
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.65838057 eV
energy without entropy = -844.78426309 energy(sigma->0) = -844.70034141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1763890E-02 (-0.2497800E-02)
number of electron 560.0000089 magnetization
augmentation part 41.6808510 magnetization
Broyden mixing:
rms(total) = 0.37787E-01 rms(broyden)= 0.37595E-01
rms(prec ) = 0.47161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0727
2.5335 1.8412 0.9184 0.9184 1.0294 1.0294 0.5655 0.5655 0.2532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.75540742
-Hartree energ DENC = -77973.25918206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03858715
PAW double counting = 81910.98774587 -81514.45868920
entropy T*S EENTRO = 0.13093729
eigenvalues EBANDS = -5257.56859415
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.65661668 eV
energy without entropy = -844.78755397 energy(sigma->0) = -844.70026244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3705
total energy-change (2. order) : 0.1289651E-02 (-0.1451420E-02)
number of electron 560.0000088 magnetization
augmentation part 41.6788593 magnetization
Broyden mixing:
rms(total) = 0.32413E-01 rms(broyden)= 0.32138E-01
rms(prec ) = 0.43411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0475
2.5326 1.9442 0.8697 0.8697 1.0461 1.0461 0.9555 0.4789 0.4789 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.75540742
-Hartree energ DENC = -77981.56821794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.10435981
PAW double counting = 81829.66283160 -81433.11941392
entropy T*S EENTRO = 0.13652238
eigenvalues EBANDS = -5249.34398738
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.65532703 eV
energy without entropy = -844.79184941 energy(sigma->0) = -844.70083449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) : 0.1553697E-02 (-0.1376680E-02)
number of electron 560.0000088 magnetization
augmentation part 41.6800133 magnetization
Broyden mixing:
rms(total) = 0.30149E-01 rms(broyden)= 0.29792E-01
rms(prec ) = 0.39167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0750
2.4713 2.4713 1.0219 1.0219 1.0482 1.0482 0.8115 0.8115 0.4336 0.4336
0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.75540742
-Hartree energ DENC = -77989.03428389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14210478
PAW double counting = 81772.33483003 -81375.77137393
entropy T*S EENTRO = 0.13799098
eigenvalues EBANDS = -5241.93561971
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.65377333 eV
energy without entropy = -844.79176431 energy(sigma->0) = -844.69977032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) : 0.8096787E-03 (-0.6160223E-03)
number of electron 560.0000088 magnetization
augmentation part 41.6801500 magnetization
Broyden mixing:
rms(total) = 0.14690E-01 rms(broyden)= 0.14413E-01
rms(prec ) = 0.21924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1113
2.8783 2.5868 0.9496 0.9496 1.2133 1.1180 0.9449 0.8093 0.8093 0.2516
0.4124 0.4124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.75540742
-Hartree energ DENC = -77999.72658573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21258141
PAW double counting = 81703.22870290 -81306.64584993
entropy T*S EENTRO = 0.14111078
eigenvalues EBANDS = -5231.33550151
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.65296365 eV
energy without entropy = -844.79407444 energy(sigma->0) = -844.70000058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2398482E-02 (-0.9542482E-03)
number of electron 560.0000088 magnetization
augmentation part 41.6801827 magnetization
Broyden mixing:
rms(total) = 0.29481E-01 rms(broyden)= 0.29289E-01
rms(prec ) = 0.36014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0862
2.9565 2.5715 0.9073 0.9073 1.1759 1.1759 1.0461 1.0461 0.7966 0.5015
0.2515 0.4132 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.75540742
-Hartree energ DENC = -78009.61556939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.25723759
PAW double counting = 81676.00921971 -81279.41206086
entropy T*S EENTRO = 0.14206036
eigenvalues EBANDS = -5221.50882795
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.65536214 eV
energy without entropy = -844.79742250 energy(sigma->0) = -844.70271559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3751460E-03 (-0.3115194E-03)
number of electron 560.0000088 magnetization
augmentation part 41.6802680 magnetization
Broyden mixing:
rms(total) = 0.84834E-02 rms(broyden)= 0.82706E-02
rms(prec ) = 0.11792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0960
3.0761 2.5809 1.5969 0.9031 0.9031 1.0538 1.0538 1.0688 0.8090 0.7158
0.5293 0.2515 0.4401 0.3621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.75540742
-Hartree energ DENC = -78013.90451939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27264062
PAW double counting = 81688.07621486 -81291.47995191
entropy T*S EENTRO = 0.14346745
eigenvalues EBANDS = -5217.23616733
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.65573728 eV
energy without entropy = -844.79920473 energy(sigma->0) = -844.70355977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3563273E-02 (-0.1038440E-03)
number of electron 560.0000088 magnetization
augmentation part 41.6796464 magnetization
Broyden mixing:
rms(total) = 0.49771E-02 rms(broyden)= 0.49251E-02
rms(prec ) = 0.71445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1719
3.5959 2.5499 2.2831 0.9162 0.9162 1.0527 1.0527 1.0862 0.9434 0.9434
0.6514 0.5358 0.2515 0.4354 0.3650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.75540742
-Hartree energ DENC = -78020.78883036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28912156
PAW double counting = 81718.15585348 -81321.56135788
entropy T*S EENTRO = 0.14400738
eigenvalues EBANDS = -5210.37067316
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.65930055 eV
energy without entropy = -844.80330794 energy(sigma->0) = -844.70730302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2690778E-02 (-0.5323192E-04)
number of electron 560.0000088 magnetization
augmentation part 41.6792623 magnetization
Broyden mixing:
rms(total) = 0.57076E-02 rms(broyden)= 0.56680E-02
rms(prec ) = 0.68171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2467
4.8346 2.6323 2.4453 1.1595 1.1595 0.8967 0.8967 1.0423 1.0423 0.8367
0.7211 0.7211 0.5051 0.2515 0.4401 0.3629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.75540742
-Hartree energ DENC = -78025.90065503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30091451
PAW double counting = 81736.47991590 -81339.88625672
entropy T*S EENTRO = 0.14497102
eigenvalues EBANDS = -5205.27345942
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.66199133 eV
energy without entropy = -844.80696235 energy(sigma->0) = -844.71031500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1429048E-02 (-0.4026000E-04)
number of electron 560.0000088 magnetization
augmentation part 41.6793596 magnetization
Broyden mixing:
rms(total) = 0.43014E-02 rms(broyden)= 0.42531E-02
rms(prec ) = 0.53547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2547
5.1762 2.6879 2.4707 0.9038 0.9038 1.1761 1.1761 1.1610 0.9922 0.9922
0.7086 0.7086 0.7209 0.2515 0.4903 0.4484 0.3617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.75540742
-Hartree energ DENC = -78028.29603911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30311936
PAW double counting = 81741.28119947 -81344.68728594
entropy T*S EENTRO = 0.14481930
eigenvalues EBANDS = -5202.88181188
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.66342038 eV
energy without entropy = -844.80823969 energy(sigma->0) = -844.71169348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.6630329E-03 (-0.9493396E-05)
number of electron 560.0000088 magnetization
augmentation part 41.6792501 magnetization
Broyden mixing:
rms(total) = 0.21480E-02 rms(broyden)= 0.21438E-02
rms(prec ) = 0.27393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3219
5.8180 2.7247 2.4466 1.5834 1.5834 0.9028 0.9028 1.1013 1.1013 0.9472
0.9472 0.7320 0.7320 0.7197 0.2515 0.4903 0.4480 0.3619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.75540742
-Hartree energ DENC = -78029.29927584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30345278
PAW double counting = 81743.79563967 -81347.20258736
entropy T*S EENTRO = 0.14492845
eigenvalues EBANDS = -5201.87881952
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.66408341 eV
energy without entropy = -844.80901186 energy(sigma->0) = -844.71239290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.6441751E-03 (-0.5398122E-05)
number of electron 560.0000088 magnetization
augmentation part 41.6792903 magnetization
Broyden mixing:
rms(total) = 0.14334E-02 rms(broyden)= 0.14013E-02
rms(prec ) = 0.16969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3785
6.5956 2.6200 2.5701 2.5701 1.3124 0.8998 0.8998 1.0017 1.0017 1.0314
1.0314 0.8710 0.7438 0.7438 0.7479 0.2515 0.4914 0.4472 0.3619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.75540742
-Hartree energ DENC = -78030.13670147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30238614
PAW double counting = 81743.37702899 -81346.78424433
entropy T*S EENTRO = 0.14494433
eigenvalues EBANDS = -5201.04071967
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.66472759 eV
energy without entropy = -844.80967192 energy(sigma->0) = -844.71304237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2525965E-03 (-0.2204895E-05)
number of electron 560.0000088 magnetization
augmentation part 41.6792823 magnetization
Broyden mixing:
rms(total) = 0.82691E-03 rms(broyden)= 0.81986E-03
rms(prec ) = 0.10360E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3990
7.0632 3.1082 2.5836 2.1756 1.4285 0.9036 0.9036 1.1173 1.1173 1.0384
1.0384 0.9147 0.9147 0.7394 0.6911 0.6911 0.2515 0.4913 0.4472 0.3619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.75540742
-Hartree energ DENC = -78030.42185238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30231748
PAW double counting = 81743.12239524 -81346.52966164
entropy T*S EENTRO = 0.14475189
eigenvalues EBANDS = -5200.75550919
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.66498019 eV
energy without entropy = -844.80973207 energy(sigma->0) = -844.71323081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9933839E-04 (-0.1297223E-05)
number of electron 560.0000088 magnetization
augmentation part 41.6792658 magnetization
Broyden mixing:
rms(total) = 0.64264E-03 rms(broyden)= 0.63518E-03
rms(prec ) = 0.78160E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4192
7.3657 3.1080 2.5445 2.4950 1.8435 0.9023 0.9023 1.1155 1.1155 0.9362
0.9362 1.0640 1.0640 0.7058 0.7058 0.7237 0.7237 0.2515 0.4915 0.4471
0.3619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.75540742
-Hartree energ DENC = -78030.52543838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30221687
PAW double counting = 81744.50152755 -81347.90913551
entropy T*S EENTRO = 0.14474154
eigenvalues EBANDS = -5200.65157001
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.66507952 eV
energy without entropy = -844.80982107 energy(sigma->0) = -844.71332670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.5439387E-04 (-0.4326592E-06)
number of electron 560.0000088 magnetization
augmentation part 41.6792498 magnetization
Broyden mixing:
rms(total) = 0.34659E-03 rms(broyden)= 0.34625E-03
rms(prec ) = 0.42690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4489
7.6387 3.7127 2.5790 2.1724 2.1724 1.2406 1.2406 0.9029 0.9029 1.0742
1.0742 0.9323 0.9323 0.7727 0.7727 0.7597 0.7220 0.7220 0.2515 0.4915
0.4471 0.3619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.75540742
-Hartree energ DENC = -78030.57692866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30250921
PAW double counting = 81743.60974358 -81347.01730261
entropy T*S EENTRO = 0.14469588
eigenvalues EBANDS = -5200.60042973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.66513392 eV
energy without entropy = -844.80982980 energy(sigma->0) = -844.71336588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2880723E-04 (-0.2643818E-06)
number of electron 560.0000088 magnetization
augmentation part 41.6792350 magnetization
Broyden mixing:
rms(total) = 0.45810E-03 rms(broyden)= 0.45741E-03
rms(prec ) = 0.54197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
7.8042 3.8060 2.5524 2.4353 2.4353 1.3964 1.3964 0.9031 0.9031 0.9468
0.9468 1.0669 1.0669 0.8851 0.8243 0.8243 0.7400 0.7018 0.7018 0.2515
0.4917 0.4471 0.3619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.75540742
-Hartree energ DENC = -78030.58229263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30245369
PAW double counting = 81743.83577882 -81347.24346465
entropy T*S EENTRO = 0.14466771
eigenvalues EBANDS = -5200.59488408
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.66516273 eV
energy without entropy = -844.80983044 energy(sigma->0) = -844.71338530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.7918577E-05 (-0.2344785E-06)
number of electron 560.0000088 magnetization
augmentation part 41.6792350 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46031.75540742
-Hartree energ DENC = -78030.57139217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30263982
PAW double counting = 81743.60351352 -81347.01106664
entropy T*S EENTRO = 0.14462329
eigenvalues EBANDS = -5200.60606688
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.66517064 eV
energy without entropy = -844.80979394 energy(sigma->0) = -844.71337841
--------------------------------------------------------------------------------------------------------
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 -90.1127 2 -90.1208 3 -90.1379 4 -89.9055 5 -89.9705
6 -90.1022 7 -90.3123 8 -90.0366 9 -90.0669 10 -89.9082
11 -89.9044 12 -90.2554 13 -90.0998 14 -90.1149 15 -90.2462
16 -90.0801 17 -91.0309 18 -89.9090 19 -90.2098 20 -90.0661
21 -90.3164 22 -90.0320 23 -89.9917 24 -90.5885 25 -89.9095
26 -90.3793 27 -90.0774 28 -91.0656 29 -90.6725 30 -90.5538
31 -91.0285 32 -75.4574 33 -76.1209 34 -75.9906 35 -76.0393
36 -76.4494 37 -75.9594 38 -75.9807 39 -75.6201 40 -75.9782
41 -76.0927 42 -75.9982 43 -75.7037 44 -75.9855 45 -76.2589
46 -75.9613 47 -76.6025 48 -75.4388 49 -75.9227 50 -75.9422
51 -75.9056 52 -76.4331 53 -76.0551 54 -76.0020 55 -76.1085
56 -75.9846 57 -76.1437 58 -75.9938 59 -76.1752 60 -75.9324
61 -75.8927 62 -76.4026 63 -75.4450 64 -76.3006 65 -75.9482
66 -76.7735 67 -76.4814 68 -76.2323 69 -75.9372 70 -76.4560
71 -75.9947 72 -76.2349 73 -75.9886 74 -76.3958 75 -76.0357
76 -76.5600 77 -76.0815 78 -76.1643 79 -75.4419 80 -75.9062
81 -75.9224 82 -76.3663 83 -76.4842 84 -76.0253 85 -75.9756
86 -76.7959 87 -76.0035 88 -76.3654 89 -76.0004 90 -76.3055
91 -75.9530 92 -76.0969 93 -75.9741 94 -76.0042 95 -76.2305
96 -76.3017 97 -76.1702 98 -76.2338 99 -75.7483 100 -76.0090
101 -76.0527 102 -38.9361 103 -40.6769 104 -38.9482 105 -40.6531
106 -38.9184 107 -40.7039 108 -38.9349 109 -40.7075 110 -40.2325
111 -40.2369 112 -40.4167 113 -40.1084 114 -39.8813 115 -40.3209
116 -40.9015 117 -39.4584
E-fermi : -2.2911 XC(G=0): -6.1392 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2462 2.00000
2 -21.6943 2.00000
3 -21.6350 2.00000
4 -21.5311 2.00000
5 -21.5110 2.00000
6 -21.4295 2.00000
7 -21.3896 2.00000
8 -21.3324 2.00000
9 -21.2995 2.00000
10 -21.2882 2.00000
11 -21.2815 2.00000
12 -21.2528 2.00000
13 -21.2233 2.00000
14 -21.0892 2.00000
15 -21.0826 2.00000
16 -20.9714 2.00000
17 -20.9335 2.00000
18 -20.9190 2.00000
19 -20.8604 2.00000
20 -20.8281 2.00000
21 -20.7725 2.00000
22 -20.7600 2.00000
23 -20.7332 2.00000
24 -20.7092 2.00000
25 -20.6075 2.00000
26 -20.5113 2.00000
27 -20.4896 2.00000
28 -20.4698 2.00000
29 -20.4003 2.00000
30 -20.3617 2.00000
31 -20.3302 2.00000
32 -20.2933 2.00000
33 -20.2746 2.00000
34 -20.2359 2.00000
35 -20.1804 2.00000
36 -20.1316 2.00000
37 -20.1039 2.00000
38 -20.1013 2.00000
39 -20.0725 2.00000
40 -20.0431 2.00000
41 -20.0319 2.00000
42 -19.9635 2.00000
43 -19.9294 2.00000
44 -19.9211 2.00000
45 -19.8798 2.00000
46 -19.8384 2.00000
47 -19.8085 2.00000
48 -19.8025 2.00000
49 -19.7700 2.00000
50 -19.7581 2.00000
51 -19.7489 2.00000
52 -19.7290 2.00000
53 -19.7111 2.00000
54 -19.6811 2.00000
55 -19.6752 2.00000
56 -19.6639 2.00000
57 -19.6586 2.00000
58 -19.6402 2.00000
59 -19.6266 2.00000
60 -19.6197 2.00000
61 -19.6109 2.00000
62 -19.6085 2.00000
63 -19.5981 2.00000
64 -19.5802 2.00000
65 -19.5550 2.00000
66 -19.5421 2.00000
67 -19.5391 2.00000
68 -19.5280 2.00000
69 -19.4380 2.00000
70 -19.1815 2.00000
71 -11.5500 2.00000
72 -11.1590 2.00000
73 -11.0648 2.00000
74 -11.0300 2.00000
75 -10.7869 2.00000
76 -10.7636 2.00000
77 -10.7436 2.00000
78 -10.7026 2.00000
79 -10.6662 2.00000
80 -10.6209 2.00000
81 -10.4450 2.00000
82 -10.3348 2.00000
83 -9.9517 2.00000
84 -9.9350 2.00000
85 -9.8869 2.00000
86 -9.8158 2.00000
87 -9.7933 2.00000
88 -9.7545 2.00000
89 -9.6914 2.00000
90 -9.6498 2.00000
91 -9.5523 2.00000
92 -9.5059 2.00000
93 -9.3298 2.00000
94 -8.9696 2.00000
95 -8.8994 2.00000
96 -8.8819 2.00000
97 -8.7835 2.00000
98 -8.7500 2.00000
99 -8.7140 2.00000
100 -8.6535 2.00000
101 -8.5747 2.00000
102 -8.5245 2.00000
103 -8.4946 2.00000
104 -8.4143 2.00000
105 -8.3342 2.00000
106 -8.2870 2.00000
107 -8.2102 2.00000
108 -8.1117 2.00000
109 -8.0265 2.00000
110 -8.0057 2.00000
111 -8.0010 2.00000
112 -7.9945 2.00000
113 -7.9671 2.00000
114 -7.9261 2.00000
115 -7.8650 2.00000
116 -7.8458 2.00000
117 -7.8224 2.00000
118 -7.8029 2.00000
119 -7.7799 2.00000
120 -7.7467 2.00000
121 -7.7216 2.00000
122 -7.6999 2.00000
123 -7.6551 2.00000
124 -7.6271 2.00000
125 -7.6056 2.00000
126 -7.5551 2.00000
127 -7.5349 2.00000
128 -7.5145 2.00000
129 -7.4865 2.00000
130 -7.4618 2.00000
131 -7.4081 2.00000
132 -7.3666 2.00000
133 -7.3364 2.00000
134 -7.3245 2.00000
135 -7.2672 2.00000
136 -7.2222 2.00000
137 -7.1759 2.00000
138 -7.0605 2.00000
139 -6.9588 2.00000
140 -6.8839 2.00000
141 -6.7646 2.00000
142 -6.4309 2.00000
143 -6.0645 2.00000
144 -5.8283 2.00000
145 -5.7205 2.00000
146 -5.6884 2.00000
147 -5.6424 2.00000
148 -5.6051 2.00000
149 -5.5376 2.00000
150 -5.4995 2.00000
151 -5.4507 2.00000
152 -5.4274 2.00000
153 -5.3885 2.00000
154 -5.3433 2.00000
155 -5.3265 2.00000
156 -5.3139 2.00000
157 -5.3018 2.00000
158 -5.2785 2.00000
159 -5.2692 2.00000
160 -5.2361 2.00000
161 -5.2091 2.00000
162 -5.1858 2.00000
163 -5.1561 2.00000
164 -5.1175 2.00000
165 -5.1156 2.00000
166 -5.0865 2.00000
167 -5.0389 2.00000
168 -4.9639 2.00000
169 -4.9541 2.00000
170 -4.9272 2.00000
171 -4.8942 2.00000
172 -4.8875 2.00000
173 -4.8698 2.00000
174 -4.8368 2.00000
175 -4.8168 2.00000
176 -4.8137 2.00000
177 -4.7575 2.00000
178 -4.7377 2.00000
179 -4.7167 2.00000
180 -4.6880 2.00000
181 -4.6754 2.00000
182 -4.6559 2.00000
183 -4.6489 2.00000
184 -4.5918 2.00000
185 -4.5766 2.00000
186 -4.5542 2.00000
187 -4.5476 2.00000
188 -4.5377 2.00000
189 -4.5203 2.00000
190 -4.5165 2.00000
191 -4.4675 2.00000
192 -4.4376 2.00000
193 -4.4129 2.00000
194 -4.3975 2.00000
195 -4.3878 2.00000
196 -4.3623 2.00000
197 -4.3326 2.00000
198 -4.3108 2.00000
199 -4.3060 2.00000
200 -4.2580 2.00000
201 -4.2474 2.00000
202 -4.2215 2.00000
203 -4.1780 2.00000
204 -4.1625 2.00000
205 -4.1485 2.00000
206 -4.1234 2.00000
207 -4.1110 2.00000
208 -4.0921 2.00000
209 -4.0809 2.00000
210 -4.0501 2.00000
211 -4.0379 2.00000
212 -4.0131 2.00000
213 -3.9850 2.00000
214 -3.9449 2.00000
215 -3.9180 2.00000
216 -3.8785 2.00000
217 -3.8662 2.00000
218 -3.8384 2.00000
219 -3.8009 2.00000
220 -3.7788 2.00000
221 -3.7780 2.00000
222 -3.7478 2.00000
223 -3.7344 2.00000
224 -3.6833 2.00000
225 -3.6650 2.00000
226 -3.6584 2.00000
227 -3.6257 2.00000
228 -3.6161 2.00000
229 -3.5907 2.00000
230 -3.5833 2.00000
231 -3.5680 2.00000
232 -3.5635 2.00000
233 -3.5514 2.00000
234 -3.5296 2.00000
235 -3.4787 2.00000
236 -3.4541 2.00000
237 -3.4153 2.00000
238 -3.4055 2.00000
239 -3.3908 2.00000
240 -3.3669 2.00000
241 -3.3582 2.00000
242 -3.3409 2.00000
243 -3.2993 2.00000
244 -3.2798 2.00000
245 -3.2594 2.00000
246 -3.2380 2.00000
247 -3.1894 2.00000
248 -3.1836 2.00000
249 -3.1594 2.00000
250 -3.1430 2.00000
251 -3.1245 2.00000
252 -3.1147 2.00000
253 -3.1055 2.00000
254 -3.0695 2.00000
255 -3.0311 2.00000
256 -2.9901 2.00001
257 -2.9874 2.00001
258 -2.9784 2.00001
259 -2.9543 2.00003
260 -2.9475 2.00004
261 -2.9387 2.00005
262 -2.9299 2.00006
263 -2.8956 2.00016
264 -2.8790 2.00026
265 -2.8694 2.00034
266 -2.8539 2.00051
267 -2.7849 2.00265
268 -2.7354 2.00733
269 -2.7012 2.01354
270 -2.6669 2.02319
271 -2.6372 2.03448
272 -2.5691 2.06426
273 -2.5448 2.07037
274 -2.5314 2.07074
275 -2.5052 2.06195
276 -2.4918 2.05092
277 -2.4464 1.96764
278 -2.4367 1.93843
279 -2.3888 1.72758
280 -2.3813 1.68413
281 2.5211 -0.00000
282 3.1265 0.00000
283 3.4151 0.00000
284 3.8109 0.00000
285 4.3367 0.00000
286 4.4059 0.00000
287 4.4251 0.00000
288 4.4490 0.00000
289 4.5950 0.00000
290 4.6486 0.00000
291 4.8572 0.00000
292 4.9728 0.00000
293 5.1248 0.00000
294 5.2258 0.00000
295 5.2776 0.00000
296 5.3486 0.00000
297 5.3729 0.00000
298 5.4314 0.00000
299 5.4685 0.00000
300 5.4757 0.00000
301 5.5305 0.00000
302 5.6071 0.00000
303 5.7329 0.00000
304 5.7707 0.00000
305 5.8135 0.00000
306 5.8302 0.00000
307 5.9575 0.00000
308 6.0206 0.00000
309 6.0920 0.00000
310 6.1101 0.00000
311 6.2209 0.00000
312 6.2553 0.00000
313 6.2831 0.00000
314 6.3095 0.00000
315 6.3632 0.00000
316 6.3909 0.00000
317 6.4503 0.00000
318 6.4706 0.00000
319 6.4815 0.00000
320 6.5273 0.00000
321 6.5983 0.00000
322 6.6066 0.00000
323 6.6335 0.00000
324 6.6532 0.00000
325 6.6877 0.00000
326 6.7159 0.00000
327 6.7508 0.00000
328 6.7997 0.00000
329 6.8090 0.00000
330 6.8458 0.00000
331 6.8827 0.00000
332 6.9143 0.00000
333 6.9342 0.00000
334 6.9813 0.00000
335 6.9972 0.00000
336 7.0292 0.00000
337 7.0418 0.00000
338 7.0608 0.00000
339 7.1363 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2294 2.00000
2 -21.7285 2.00000
3 -21.6024 2.00000
4 -21.5319 2.00000
5 -21.4737 2.00000
6 -21.4510 2.00000
7 -21.4353 2.00000
8 -21.3669 2.00000
9 -21.2914 2.00000
10 -21.2421 2.00000
11 -21.2172 2.00000
12 -21.2167 2.00000
13 -21.1752 2.00000
14 -21.1646 2.00000
15 -21.1315 2.00000
16 -21.1221 2.00000
17 -21.0289 2.00000
18 -21.0021 2.00000
19 -20.8302 2.00000
20 -20.7637 2.00000
21 -20.7581 2.00000
22 -20.7244 2.00000
23 -20.6750 2.00000
24 -20.5899 2.00000
25 -20.5668 2.00000
26 -20.5019 2.00000
27 -20.4927 2.00000
28 -20.4644 2.00000
29 -20.4343 2.00000
30 -20.4106 2.00000
31 -20.3507 2.00000
32 -20.2739 2.00000
33 -20.2451 2.00000
34 -20.1785 2.00000
35 -20.1621 2.00000
36 -20.1438 2.00000
37 -20.1399 2.00000
38 -20.0798 2.00000
39 -20.0584 2.00000
40 -20.0472 2.00000
41 -19.9929 2.00000
42 -19.9510 2.00000
43 -19.9049 2.00000
44 -19.8956 2.00000
45 -19.8829 2.00000
46 -19.8482 2.00000
47 -19.8308 2.00000
48 -19.8116 2.00000
49 -19.7887 2.00000
50 -19.7694 2.00000
51 -19.7427 2.00000
52 -19.7275 2.00000
53 -19.7217 2.00000
54 -19.7041 2.00000
55 -19.6816 2.00000
56 -19.6667 2.00000
57 -19.6603 2.00000
58 -19.6447 2.00000
59 -19.6420 2.00000
60 -19.6328 2.00000
61 -19.6197 2.00000
62 -19.6140 2.00000
63 -19.6059 2.00000
64 -19.5988 2.00000
65 -19.5624 2.00000
66 -19.5408 2.00000
67 -19.5331 2.00000
68 -19.5290 2.00000
69 -19.4406 2.00000
70 -19.1850 2.00000
71 -11.3267 2.00000
72 -11.2440 2.00000
73 -11.0845 2.00000
74 -11.0268 2.00000
75 -10.9311 2.00000
76 -10.8285 2.00000
77 -10.6863 2.00000
78 -10.5184 2.00000
79 -10.5098 2.00000
80 -10.4807 2.00000
81 -10.4164 2.00000
82 -10.3716 2.00000
83 -10.3373 2.00000
84 -10.2851 2.00000
85 -10.2015 2.00000
86 -9.8521 2.00000
87 -9.8157 2.00000
88 -9.7349 2.00000
89 -9.5813 2.00000
90 -9.3969 2.00000
91 -9.1523 2.00000
92 -9.1220 2.00000
93 -9.1055 2.00000
94 -9.0754 2.00000
95 -9.0073 2.00000
96 -8.9910 2.00000
97 -8.9324 2.00000
98 -8.9131 2.00000
99 -8.7880 2.00000
100 -8.7221 2.00000
101 -8.6861 2.00000
102 -8.5428 2.00000
103 -8.4482 2.00000
104 -8.3911 2.00000
105 -8.3590 2.00000
106 -8.2973 2.00000
107 -8.2105 2.00000
108 -8.0898 2.00000
109 -8.0621 2.00000
110 -7.9955 2.00000
111 -7.9886 2.00000
112 -7.9851 2.00000
113 -7.9269 2.00000
114 -7.8988 2.00000
115 -7.8467 2.00000
116 -7.8334 2.00000
117 -7.8106 2.00000
118 -7.8015 2.00000
119 -7.7861 2.00000
120 -7.7521 2.00000
121 -7.7273 2.00000
122 -7.6714 2.00000
123 -7.6145 2.00000
124 -7.6047 2.00000
125 -7.5630 2.00000
126 -7.5565 2.00000
127 -7.5359 2.00000
128 -7.5084 2.00000
129 -7.4980 2.00000
130 -7.4610 2.00000
131 -7.4071 2.00000
132 -7.3941 2.00000
133 -7.3544 2.00000
134 -7.3340 2.00000
135 -7.3005 2.00000
136 -7.2862 2.00000
137 -7.2361 2.00000
138 -7.0332 2.00000
139 -6.9470 2.00000
140 -6.8690 2.00000
141 -6.7390 2.00000
142 -6.4772 2.00000
143 -5.9782 2.00000
144 -5.8471 2.00000
145 -5.6964 2.00000
146 -5.6935 2.00000
147 -5.6754 2.00000
148 -5.6255 2.00000
149 -5.5693 2.00000
150 -5.4908 2.00000
151 -5.4585 2.00000
152 -5.4302 2.00000
153 -5.4047 2.00000
154 -5.3598 2.00000
155 -5.3316 2.00000
156 -5.2932 2.00000
157 -5.2396 2.00000
158 -5.2239 2.00000
159 -5.2128 2.00000
160 -5.1885 2.00000
161 -5.1792 2.00000
162 -5.1383 2.00000
163 -5.1174 2.00000
164 -5.0976 2.00000
165 -5.0778 2.00000
166 -5.0632 2.00000
167 -5.0437 2.00000
168 -5.0181 2.00000
169 -4.9848 2.00000
170 -4.9577 2.00000
171 -4.9390 2.00000
172 -4.9046 2.00000
173 -4.8989 2.00000
174 -4.8754 2.00000
175 -4.8588 2.00000
176 -4.8384 2.00000
177 -4.8212 2.00000
178 -4.7820 2.00000
179 -4.7652 2.00000
180 -4.7163 2.00000
181 -4.6887 2.00000
182 -4.6631 2.00000
183 -4.6124 2.00000
184 -4.5999 2.00000
185 -4.5856 2.00000
186 -4.5540 2.00000
187 -4.5428 2.00000
188 -4.5139 2.00000
189 -4.5107 2.00000
190 -4.4746 2.00000
191 -4.4638 2.00000
192 -4.4375 2.00000
193 -4.4144 2.00000
194 -4.3876 2.00000
195 -4.3650 2.00000
196 -4.3329 2.00000
197 -4.2986 2.00000
198 -4.2867 2.00000
199 -4.2614 2.00000
200 -4.2382 2.00000
201 -4.2356 2.00000
202 -4.2124 2.00000
203 -4.1816 2.00000
204 -4.1356 2.00000
205 -4.1160 2.00000
206 -4.1055 2.00000
207 -4.0835 2.00000
208 -4.0608 2.00000
209 -4.0473 2.00000
210 -4.0353 2.00000
211 -3.9984 2.00000
212 -3.9878 2.00000
213 -3.9711 2.00000
214 -3.9497 2.00000
215 -3.9341 2.00000
216 -3.9160 2.00000
217 -3.8627 2.00000
218 -3.8429 2.00000
219 -3.8244 2.00000
220 -3.7983 2.00000
221 -3.7887 2.00000
222 -3.7624 2.00000
223 -3.7545 2.00000
224 -3.7293 2.00000
225 -3.7161 2.00000
226 -3.6769 2.00000
227 -3.6622 2.00000
228 -3.6575 2.00000
229 -3.6199 2.00000
230 -3.6072 2.00000
231 -3.5836 2.00000
232 -3.5542 2.00000
233 -3.5458 2.00000
234 -3.5213 2.00000
235 -3.5041 2.00000
236 -3.4936 2.00000
237 -3.4839 2.00000
238 -3.4415 2.00000
239 -3.4268 2.00000
240 -3.3920 2.00000
241 -3.3720 2.00000
242 -3.3253 2.00000
243 -3.2659 2.00000
244 -3.2416 2.00000
245 -3.2315 2.00000
246 -3.2281 2.00000
247 -3.1892 2.00000
248 -3.1746 2.00000
249 -3.1494 2.00000
250 -3.1327 2.00000
251 -3.1085 2.00000
252 -3.0698 2.00000
253 -3.0535 2.00000
254 -3.0460 2.00000
255 -3.0231 2.00000
256 -3.0129 2.00000
257 -2.9863 2.00001
258 -2.9787 2.00001
259 -2.9621 2.00002
260 -2.9363 2.00005
261 -2.9198 2.00008
262 -2.9117 2.00010
263 -2.8851 2.00022
264 -2.8702 2.00033
265 -2.8469 2.00061
266 -2.8176 2.00126
267 -2.8099 2.00150
268 -2.7297 2.00817
269 -2.7173 2.01024
270 -2.6825 2.01832
271 -2.6006 2.05101
272 -2.5870 2.05710
273 -2.5618 2.06666
274 -2.5460 2.07020
275 -2.5201 2.06873
276 -2.4925 2.05162
277 -2.4741 2.02785
278 -2.4342 1.93029
279 -2.4315 1.92119
280 -2.3909 1.73909
281 2.8004 -0.00000
282 3.3038 0.00000
283 3.5851 0.00000
284 3.6401 0.00000
285 4.0124 0.00000
286 4.1993 0.00000
287 4.3174 0.00000
288 4.5177 0.00000
289 4.6867 0.00000
290 4.7454 0.00000
291 4.7745 0.00000
292 4.8130 0.00000
293 4.8933 0.00000
294 4.9720 0.00000
295 5.1117 0.00000
296 5.2201 0.00000
297 5.3756 0.00000
298 5.5070 0.00000
299 5.5830 0.00000
300 5.6373 0.00000
301 5.7056 0.00000
302 5.7413 0.00000
303 5.7761 0.00000
304 5.8113 0.00000
305 5.8684 0.00000
306 5.9576 0.00000
307 6.0097 0.00000
308 6.0134 0.00000
309 6.1157 0.00000
310 6.1415 0.00000
311 6.2054 0.00000
312 6.2221 0.00000
313 6.2725 0.00000
314 6.2896 0.00000
315 6.3223 0.00000
316 6.4022 0.00000
317 6.4502 0.00000
318 6.4634 0.00000
319 6.4930 0.00000
320 6.5035 0.00000
321 6.5970 0.00000
322 6.6270 0.00000
323 6.6679 0.00000
324 6.7015 0.00000
325 6.7759 0.00000
326 6.7887 0.00000
327 6.8366 0.00000
328 6.8481 0.00000
329 6.8650 0.00000
330 6.8760 0.00000
331 6.8942 0.00000
332 6.9092 0.00000
333 6.9370 0.00000
334 6.9571 0.00000
335 6.9860 0.00000
336 7.0139 0.00000
337 7.0361 0.00000
338 7.0841 0.00000
339 7.1120 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.2345 2.00000
2 -21.6864 2.00000
3 -21.5911 2.00000
4 -21.5545 2.00000
5 -21.5234 2.00000
6 -21.4535 2.00000
7 -21.4340 2.00000
8 -21.3320 2.00000
9 -21.2704 2.00000
10 -21.2379 2.00000
11 -21.2101 2.00000
12 -21.2028 2.00000
13 -21.1954 2.00000
14 -21.1868 2.00000
15 -21.1249 2.00000
16 -21.1044 2.00000
17 -21.1018 2.00000
18 -20.9567 2.00000
19 -20.8566 2.00000
20 -20.8195 2.00000
21 -20.7691 2.00000
22 -20.7177 2.00000
23 -20.6475 2.00000
24 -20.5867 2.00000
25 -20.5198 2.00000
26 -20.5004 2.00000
27 -20.4694 2.00000
28 -20.4467 2.00000
29 -20.4233 2.00000
30 -20.3980 2.00000
31 -20.3940 2.00000
32 -20.3101 2.00000
33 -20.2358 2.00000
34 -20.2023 2.00000
35 -20.1824 2.00000
36 -20.1793 2.00000
37 -20.1104 2.00000
38 -20.0734 2.00000
39 -20.0475 2.00000
40 -20.0322 2.00000
41 -19.9693 2.00000
42 -19.9539 2.00000
43 -19.9242 2.00000
44 -19.8935 2.00000
45 -19.8628 2.00000
46 -19.8421 2.00000
47 -19.8216 2.00000
48 -19.7970 2.00000
49 -19.7716 2.00000
50 -19.7525 2.00000
51 -19.7456 2.00000
52 -19.7192 2.00000
53 -19.7139 2.00000
54 -19.7054 2.00000
55 -19.6852 2.00000
56 -19.6670 2.00000
57 -19.6602 2.00000
58 -19.6538 2.00000
59 -19.6411 2.00000
60 -19.6212 2.00000
61 -19.6045 2.00000
62 -19.6010 2.00000
63 -19.5969 2.00000
64 -19.5918 2.00000
65 -19.5907 2.00000
66 -19.5795 2.00000
67 -19.5764 2.00000
68 -19.5625 2.00000
69 -19.4231 2.00000
70 -19.1819 2.00000
71 -11.3623 2.00000
72 -11.2872 2.00000
73 -11.1067 2.00000
74 -11.0337 2.00000
75 -10.8847 2.00000
76 -10.7414 2.00000
77 -10.6854 2.00000
78 -10.5807 2.00000
79 -10.4739 2.00000
80 -10.4305 2.00000
81 -10.3746 2.00000
82 -10.3655 2.00000
83 -10.3512 2.00000
84 -10.3158 2.00000
85 -10.1323 2.00000
86 -9.8979 2.00000
87 -9.8800 2.00000
88 -9.7586 2.00000
89 -9.6686 2.00000
90 -9.2364 2.00000
91 -9.1766 2.00000
92 -9.1503 2.00000
93 -9.0929 2.00000
94 -9.0468 2.00000
95 -8.9984 2.00000
96 -8.9769 2.00000
97 -8.9668 2.00000
98 -8.9406 2.00000
99 -8.7301 2.00000
100 -8.6512 2.00000
101 -8.5035 2.00000
102 -8.4653 2.00000
103 -8.4289 2.00000
104 -8.3993 2.00000
105 -8.3758 2.00000
106 -8.3184 2.00000
107 -8.2890 2.00000
108 -8.2587 2.00000
109 -8.2110 2.00000
110 -8.1450 2.00000
111 -8.0143 2.00000
112 -7.9677 2.00000
113 -7.9647 2.00000
114 -7.9175 2.00000
115 -7.8822 2.00000
116 -7.8202 2.00000
117 -7.7942 2.00000
118 -7.7826 2.00000
119 -7.7430 2.00000
120 -7.7171 2.00000
121 -7.6734 2.00000
122 -7.6599 2.00000
123 -7.6169 2.00000
124 -7.5926 2.00000
125 -7.5745 2.00000
126 -7.5550 2.00000
127 -7.5380 2.00000
128 -7.5254 2.00000
129 -7.4800 2.00000
130 -7.4504 2.00000
131 -7.4353 2.00000
132 -7.4018 2.00000
133 -7.3876 2.00000
134 -7.3410 2.00000
135 -7.2784 2.00000
136 -7.2562 2.00000
137 -7.2343 2.00000
138 -6.9976 2.00000
139 -6.9653 2.00000
140 -6.9181 2.00000
141 -6.7849 2.00000
142 -6.4236 2.00000
143 -6.0192 2.00000
144 -5.8399 2.00000
145 -5.7222 2.00000
146 -5.6091 2.00000
147 -5.5674 2.00000
148 -5.4932 2.00000
149 -5.4843 2.00000
150 -5.4653 2.00000
151 -5.4495 2.00000
152 -5.4226 2.00000
153 -5.4075 2.00000
154 -5.3923 2.00000
155 -5.3609 2.00000
156 -5.3289 2.00000
157 -5.3218 2.00000
158 -5.2968 2.00000
159 -5.2709 2.00000
160 -5.2304 2.00000
161 -5.2068 2.00000
162 -5.1471 2.00000
163 -5.1273 2.00000
164 -5.0688 2.00000
165 -5.0362 2.00000
166 -5.0211 2.00000
167 -5.0103 2.00000
168 -4.9827 2.00000
169 -4.9499 2.00000
170 -4.9430 2.00000
171 -4.9298 2.00000
172 -4.9133 2.00000
173 -4.8926 2.00000
174 -4.8509 2.00000
175 -4.8282 2.00000
176 -4.8015 2.00000
177 -4.7779 2.00000
178 -4.7559 2.00000
179 -4.7353 2.00000
180 -4.7068 2.00000
181 -4.6787 2.00000
182 -4.6758 2.00000
183 -4.6618 2.00000
184 -4.6294 2.00000
185 -4.6182 2.00000
186 -4.6004 2.00000
187 -4.5764 2.00000
188 -4.5540 2.00000
189 -4.5343 2.00000
190 -4.4978 2.00000
191 -4.4655 2.00000
192 -4.4548 2.00000
193 -4.4301 2.00000
194 -4.4094 2.00000
195 -4.3737 2.00000
196 -4.3528 2.00000
197 -4.3230 2.00000
198 -4.3152 2.00000
199 -4.2837 2.00000
200 -4.2262 2.00000
201 -4.2158 2.00000
202 -4.1786 2.00000
203 -4.1603 2.00000
204 -4.1350 2.00000
205 -4.1163 2.00000
206 -4.0949 2.00000
207 -4.0721 2.00000
208 -4.0641 2.00000
209 -4.0443 2.00000
210 -4.0044 2.00000
211 -3.9974 2.00000
212 -3.9839 2.00000
213 -3.9810 2.00000
214 -3.9244 2.00000
215 -3.9159 2.00000
216 -3.9029 2.00000
217 -3.8952 2.00000
218 -3.8641 2.00000
219 -3.8493 2.00000
220 -3.8298 2.00000
221 -3.7973 2.00000
222 -3.7851 2.00000
223 -3.7824 2.00000
224 -3.7412 2.00000
225 -3.7308 2.00000
226 -3.6776 2.00000
227 -3.6608 2.00000
228 -3.6450 2.00000
229 -3.6112 2.00000
230 -3.5815 2.00000
231 -3.5696 2.00000
232 -3.5475 2.00000
233 -3.5164 2.00000
234 -3.4889 2.00000
235 -3.4878 2.00000
236 -3.4439 2.00000
237 -3.4430 2.00000
238 -3.4043 2.00000
239 -3.3859 2.00000
240 -3.3497 2.00000
241 -3.3283 2.00000
242 -3.2972 2.00000
243 -3.2795 2.00000
244 -3.2410 2.00000
245 -3.2349 2.00000
246 -3.2057 2.00000
247 -3.1900 2.00000
248 -3.1788 2.00000
249 -3.1597 2.00000
250 -3.1476 2.00000
251 -3.1360 2.00000
252 -3.1123 2.00000
253 -3.0996 2.00000
254 -3.0718 2.00000
255 -3.0450 2.00000
256 -3.0323 2.00000
257 -2.9930 2.00001
258 -2.9846 2.00001
259 -2.9752 2.00001
260 -2.9642 2.00002
261 -2.9443 2.00004
262 -2.9126 2.00010
263 -2.8893 2.00020
264 -2.8690 2.00034
265 -2.8479 2.00059
266 -2.8125 2.00142
267 -2.8009 2.00186
268 -2.7439 2.00622
269 -2.7264 2.00868
270 -2.7089 2.01187
271 -2.5954 2.05337
272 -2.5834 2.05865
273 -2.5729 2.06289
274 -2.5626 2.06641
275 -2.5048 2.06171
276 -2.4984 2.05705
277 -2.4391 1.94624
278 -2.4340 1.92952
279 -2.4160 1.86118
280 -2.4080 1.82586
281 2.9144 -0.00000
282 3.1873 0.00000
283 3.5931 0.00000
284 3.6236 0.00000
285 3.9209 0.00000
286 4.1517 0.00000
287 4.2085 0.00000
288 4.5981 0.00000
289 4.6731 0.00000
290 4.7130 0.00000
291 4.7407 0.00000
292 4.8548 0.00000
293 4.9372 0.00000
294 5.1587 0.00000
295 5.2917 0.00000
296 5.3094 0.00000
297 5.4297 0.00000
298 5.4558 0.00000
299 5.5272 0.00000
300 5.6396 0.00000
301 5.6430 0.00000
302 5.7283 0.00000
303 5.7476 0.00000
304 5.7694 0.00000
305 5.8422 0.00000
306 5.9080 0.00000
307 5.9220 0.00000
308 5.9899 0.00000
309 6.0506 0.00000
310 6.1245 0.00000
311 6.1911 0.00000
312 6.2015 0.00000
313 6.2731 0.00000
314 6.3556 0.00000
315 6.3643 0.00000
316 6.4247 0.00000
317 6.4536 0.00000
318 6.4864 0.00000
319 6.5128 0.00000
320 6.5407 0.00000
321 6.5623 0.00000
322 6.5963 0.00000
323 6.6222 0.00000
324 6.6720 0.00000
325 6.7073 0.00000
326 6.7204 0.00000
327 6.7614 0.00000
328 6.8218 0.00000
329 6.8743 0.00000
330 6.8960 0.00000
331 6.9064 0.00000
332 6.9479 0.00000
333 6.9651 0.00000
334 6.9838 0.00000
335 7.0467 0.00000
336 7.0691 0.00000
337 7.0716 0.00000
338 7.1033 0.00000
339 7.1165 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.2187 2.00000
2 -21.6947 2.00000
3 -21.5804 2.00000
4 -21.5319 2.00000
5 -21.4821 2.00000
6 -21.4413 2.00000
7 -21.4097 2.00000
8 -21.3765 2.00000
9 -21.3674 2.00000
10 -21.3447 2.00000
11 -21.2884 2.00000
12 -21.2570 2.00000
13 -21.1688 2.00000
14 -21.1416 2.00000
15 -21.0844 2.00000
16 -21.0583 2.00000
17 -20.9943 2.00000
18 -20.9249 2.00000
19 -20.9081 2.00000
20 -20.8188 2.00000
21 -20.7770 2.00000
22 -20.7610 2.00000
23 -20.6513 2.00000
24 -20.5977 2.00000
25 -20.5586 2.00000
26 -20.5492 2.00000
27 -20.4808 2.00000
28 -20.4494 2.00000
29 -20.3871 2.00000
30 -20.3337 2.00000
31 -20.3195 2.00000
32 -20.2827 2.00000
33 -20.2215 2.00000
34 -20.1915 2.00000
35 -20.1688 2.00000
36 -20.1017 2.00000
37 -20.0621 2.00000
38 -20.0398 2.00000
39 -20.0064 2.00000
40 -19.9988 2.00000
41 -19.9911 2.00000
42 -19.9909 2.00000
43 -19.9626 2.00000
44 -19.9414 2.00000
45 -19.8734 2.00000
46 -19.8534 2.00000
47 -19.8297 2.00000
48 -19.8086 2.00000
49 -19.7910 2.00000
50 -19.7682 2.00000
51 -19.7453 2.00000
52 -19.7293 2.00000
53 -19.7144 2.00000
54 -19.7060 2.00000
55 -19.6834 2.00000
56 -19.6763 2.00000
57 -19.6664 2.00000
58 -19.6485 2.00000
59 -19.6416 2.00000
60 -19.6358 2.00000
61 -19.6230 2.00000
62 -19.6159 2.00000
63 -19.6041 2.00000
64 -19.5919 2.00000
65 -19.5833 2.00000
66 -19.5811 2.00000
67 -19.5778 2.00000
68 -19.5703 2.00000
69 -19.4244 2.00000
70 -19.1851 2.00000
71 -11.2297 2.00000
72 -11.1037 2.00000
73 -11.0259 2.00000
74 -10.9737 2.00000
75 -10.9235 2.00000
76 -10.8873 2.00000
77 -10.7477 2.00000
78 -10.7010 2.00000
79 -10.6555 2.00000
80 -10.5773 2.00000
81 -10.5557 2.00000
82 -10.3627 2.00000
83 -10.2261 2.00000
84 -10.1766 2.00000
85 -10.1038 2.00000
86 -9.8355 2.00000
87 -9.8163 2.00000
88 -9.6634 2.00000
89 -9.5826 2.00000
90 -9.3942 2.00000
91 -9.3071 2.00000
92 -9.2324 2.00000
93 -9.1094 2.00000
94 -9.0789 2.00000
95 -8.9709 2.00000
96 -8.9336 2.00000
97 -8.8139 2.00000
98 -8.7455 2.00000
99 -8.6391 2.00000
100 -8.6313 2.00000
101 -8.5937 2.00000
102 -8.5672 2.00000
103 -8.4652 2.00000
104 -8.4253 2.00000
105 -8.3979 2.00000
106 -8.3757 2.00000
107 -8.3138 2.00000
108 -8.3008 2.00000
109 -8.2785 2.00000
110 -8.1266 2.00000
111 -8.0467 2.00000
112 -7.9216 2.00000
113 -7.8924 2.00000
114 -7.8841 2.00000
115 -7.8661 2.00000
116 -7.7791 2.00000
117 -7.7600 2.00000
118 -7.7571 2.00000
119 -7.7349 2.00000
120 -7.7076 2.00000
121 -7.6809 2.00000
122 -7.6586 2.00000
123 -7.6362 2.00000
124 -7.6271 2.00000
125 -7.5929 2.00000
126 -7.5468 2.00000
127 -7.5246 2.00000
128 -7.5106 2.00000
129 -7.4832 2.00000
130 -7.4741 2.00000
131 -7.4607 2.00000
132 -7.4058 2.00000
133 -7.3963 2.00000
134 -7.3429 2.00000
135 -7.3066 2.00000
136 -7.2873 2.00000
137 -7.2743 2.00000
138 -6.9574 2.00000
139 -6.9335 2.00000
140 -6.9267 2.00000
141 -6.7728 2.00000
142 -6.4736 2.00000
143 -5.9290 2.00000
144 -5.8380 2.00000
145 -5.6755 2.00000
146 -5.6394 2.00000
147 -5.5751 2.00000
148 -5.5464 2.00000
149 -5.5369 2.00000
150 -5.5144 2.00000
151 -5.4648 2.00000
152 -5.3988 2.00000
153 -5.3876 2.00000
154 -5.3418 2.00000
155 -5.3329 2.00000
156 -5.2878 2.00000
157 -5.2726 2.00000
158 -5.2627 2.00000
159 -5.2336 2.00000
160 -5.2124 2.00000
161 -5.1733 2.00000
162 -5.1407 2.00000
163 -5.1234 2.00000
164 -5.0756 2.00000
165 -5.0714 2.00000
166 -5.0588 2.00000
167 -5.0505 2.00000
168 -5.0177 2.00000
169 -4.9920 2.00000
170 -4.9750 2.00000
171 -4.9566 2.00000
172 -4.9196 2.00000
173 -4.8839 2.00000
174 -4.8449 2.00000
175 -4.8320 2.00000
176 -4.7945 2.00000
177 -4.7778 2.00000
178 -4.7497 2.00000
179 -4.7413 2.00000
180 -4.7324 2.00000
181 -4.6855 2.00000
182 -4.6638 2.00000
183 -4.6533 2.00000
184 -4.6341 2.00000
185 -4.6282 2.00000
186 -4.6143 2.00000
187 -4.5792 2.00000
188 -4.5756 2.00000
189 -4.5274 2.00000
190 -4.5108 2.00000
191 -4.4747 2.00000
192 -4.4462 2.00000
193 -4.4116 2.00000
194 -4.3891 2.00000
195 -4.3540 2.00000
196 -4.3224 2.00000
197 -4.2839 2.00000
198 -4.2626 2.00000
199 -4.2410 2.00000
200 -4.2170 2.00000
201 -4.1868 2.00000
202 -4.1584 2.00000
203 -4.1311 2.00000
204 -4.1142 2.00000
205 -4.1071 2.00000
206 -4.0988 2.00000
207 -4.0867 2.00000
208 -4.0579 2.00000
209 -4.0447 2.00000
210 -4.0116 2.00000
211 -4.0086 2.00000
212 -3.9914 2.00000
213 -3.9591 2.00000
214 -3.9403 2.00000
215 -3.9145 2.00000
216 -3.8962 2.00000
217 -3.8649 2.00000
218 -3.8439 2.00000
219 -3.8274 2.00000
220 -3.8129 2.00000
221 -3.8089 2.00000
222 -3.7642 2.00000
223 -3.7526 2.00000
224 -3.7481 2.00000
225 -3.7371 2.00000
226 -3.7136 2.00000
227 -3.6897 2.00000
228 -3.6850 2.00000
229 -3.6508 2.00000
230 -3.6403 2.00000
231 -3.6215 2.00000
232 -3.5870 2.00000
233 -3.5450 2.00000
234 -3.5252 2.00000
235 -3.5153 2.00000
236 -3.4867 2.00000
237 -3.4518 2.00000
238 -3.4332 2.00000
239 -3.4067 2.00000
240 -3.3776 2.00000
241 -3.3486 2.00000
242 -3.3099 2.00000
243 -3.2843 2.00000
244 -3.2656 2.00000
245 -3.2483 2.00000
246 -3.2168 2.00000
247 -3.1760 2.00000
248 -3.1435 2.00000
249 -3.1388 2.00000
250 -3.1282 2.00000
251 -3.0948 2.00000
252 -3.0556 2.00000
253 -3.0433 2.00000
254 -3.0302 2.00000
255 -3.0122 2.00000
256 -3.0013 2.00001
257 -2.9802 2.00001
258 -2.9707 2.00002
259 -2.9539 2.00003
260 -2.9428 2.00004
261 -2.9303 2.00006
262 -2.9159 2.00009
263 -2.8956 2.00016
264 -2.8851 2.00022
265 -2.8560 2.00048
266 -2.8239 2.00108
267 -2.7915 2.00230
268 -2.7633 2.00421
269 -2.7248 2.00895
270 -2.7054 2.01260
271 -2.6121 2.04566
272 -2.5835 2.05861
273 -2.5607 2.06697
274 -2.5287 2.07048
275 -2.5177 2.06798
276 -2.5157 2.06726
277 -2.4812 2.03840
278 -2.4724 2.02497
279 -2.4312 1.92012
280 -2.4288 1.91166
281 3.0921 0.00000
282 3.3793 0.00000
283 3.7515 0.00000
284 3.9690 0.00000
285 4.0119 0.00000
286 4.0428 0.00000
287 4.0732 0.00000
288 4.2454 0.00000
289 4.5038 0.00000
290 4.5998 0.00000
291 4.7007 0.00000
292 4.7290 0.00000
293 4.7830 0.00000
294 4.9244 0.00000
295 5.0744 0.00000
296 5.2210 0.00000
297 5.2678 0.00000
298 5.3541 0.00000
299 5.4159 0.00000
300 5.5272 0.00000
301 5.6111 0.00000
302 5.6362 0.00000
303 5.7102 0.00000
304 5.8336 0.00000
305 5.8610 0.00000
306 6.0040 0.00000
307 6.0703 0.00000
308 6.1473 0.00000
309 6.2135 0.00000
310 6.2594 0.00000
311 6.3235 0.00000
312 6.3608 0.00000
313 6.4049 0.00000
314 6.4324 0.00000
315 6.4579 0.00000
316 6.4855 0.00000
317 6.5379 0.00000
318 6.5579 0.00000
319 6.5921 0.00000
320 6.6242 0.00000
321 6.6450 0.00000
322 6.6910 0.00000
323 6.7464 0.00000
324 6.7512 0.00000
325 6.8208 0.00000
326 6.8286 0.00000
327 6.8532 0.00000
328 6.8932 0.00000
329 6.9220 0.00000
330 6.9304 0.00000
331 6.9476 0.00000
332 6.9607 0.00000
333 7.0023 0.00000
334 7.0219 0.00000
335 7.0294 0.00000
336 7.0591 0.00000
337 7.0899 0.00000
338 7.1003 0.00000
339 7.1405 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
19.187 26.774 -0.002 -0.000 -0.001 -0.003 0.000 -0.002
26.774 37.367 -0.002 0.000 -0.001 -0.004 0.000 -0.002
-0.002 -0.002 4.280 -0.000 0.000 7.982 -0.000 0.000
-0.000 0.000 -0.000 4.280 -0.000 -0.000 7.981 -0.000
-0.001 -0.001 0.000 -0.000 4.280 0.000 -0.000 7.981
-0.003 -0.004 7.982 -0.000 0.000 14.895 -0.001 0.000
0.000 0.000 -0.000 7.981 -0.000 -0.001 14.895 -0.001
-0.002 -0.002 0.000 -0.000 7.981 0.000 -0.001 14.895
total augmentation occupancy for first ion, spin component: 1
13.355 -7.076 0.203 0.022 0.077 -0.082 -0.010 -0.034
-7.076 3.880 -0.121 -0.015 -0.044 0.048 0.006 0.020
0.203 -0.121 5.980 0.059 -0.118 -1.969 -0.016 0.046
0.022 -0.015 0.059 6.440 0.020 -0.016 -2.147 -0.008
0.077 -0.044 -0.118 0.020 5.974 0.045 -0.009 -1.964
-0.082 0.048 -1.969 -0.016 0.045 0.668 0.005 -0.017
-0.010 0.006 -0.016 -2.147 -0.009 0.005 0.736 0.003
-0.034 0.020 0.046 -0.008 -1.964 -0.017 0.003 0.665
------------------------ 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 57542.08665 57479.77734-68990.29701 -38.43751 353.55054 -82.26122
Hartree 67604.51663 67276.82303-56850.71211 11.69135 389.08046 -55.21035
E(xc) -2610.13161 -2608.62975 -2609.54420 0.69719 -0.15432 -0.16452
Local ************************117950.43366 44.51000 -762.99818 113.13677
n-local -803.20242 -797.16964 -783.55156 -10.41837 -3.88659 -0.22720
augment 336.15346 332.20856 329.52064 0.26753 1.63861 1.60163
Kinetic 10537.24615 10473.40828 10428.14929 2.60491 23.50194 22.88971
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.8816005 -29.1287081 -42.4041085 10.9150892 0.7324658 -0.2351705
in kB -16.4802814 -20.9797084 -30.5412045 7.8615017 0.5275523 -0.1693796
external PRESSURE = -22.6670648 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
-----------------------------------------------------------------------------------------------
0.450E+01 0.107E+02 0.735E+02 -.410E+01 -.993E+01 -.735E+02 -.433E+00 -.700E+00 0.449E-02 0.248E-03 -.172E-03 0.171E-03
0.231E+01 0.772E+01 0.231E+03 -.246E+01 -.750E+01 -.231E+03 0.801E-01 -.269E+00 -.370E+00 0.410E-03 -.808E-04 0.643E-03
0.430E+02 0.540E+02 -.454E+03 -.426E+02 -.553E+02 0.455E+03 -.251E+00 0.132E+01 -.224E+00 0.417E-03 -.940E-05 0.105E-02
0.227E+01 -.914E+01 0.508E+03 -.263E+01 0.118E+02 -.509E+03 0.331E+00 -.269E+01 0.139E+01 0.467E-03 -.523E-03 0.375E-03
0.165E+02 -.106E+01 -.769E+02 -.139E+02 0.204E+01 0.772E+02 -.267E+01 -.584E+00 -.964E+00 -.242E-03 -.453E-03 0.506E-03
0.819E+01 0.271E+00 0.375E+03 -.798E+01 -.979E-01 -.376E+03 -.203E+00 -.163E+00 0.198E+00 0.254E-03 -.330E-03 0.119E-02
-.848E+01 0.376E+01 -.218E+03 0.243E+01 -.995E+00 0.219E+03 0.614E+01 -.272E+01 -.107E+01 0.103E-02 0.579E-03 0.145E-02
-.181E+00 0.316E+00 0.744E+02 0.154E+00 -.393E+00 -.744E+02 -.246E-01 -.684E-01 0.886E-01 0.498E-03 0.180E-03 0.376E-03
-.265E+00 0.571E+01 0.228E+03 0.213E+00 -.534E+01 -.227E+03 0.534E-01 -.358E+00 -.292E+00 0.463E-03 0.132E-03 0.465E-03
0.189E+02 -.650E+02 -.459E+03 -.212E+02 0.638E+02 0.457E+03 0.238E+01 0.103E+01 0.125E+01 0.649E-03 -.378E-03 0.154E-02
0.310E+01 -.145E+02 0.509E+03 -.333E+01 0.171E+02 -.511E+03 0.237E+00 -.260E+01 0.153E+01 0.520E-03 0.323E-04 0.299E-03
0.104E+02 0.362E+01 -.102E+03 -.981E+01 -.391E+01 0.101E+03 -.268E+00 0.175E+00 0.756E+00 -.438E-04 0.302E-03 0.750E-03
0.665E+01 -.219E+01 0.374E+03 -.657E+01 0.217E+01 -.374E+03 -.847E-01 -.244E-01 0.279E+00 0.306E-03 0.255E-03 0.102E-02
0.247E+01 0.183E+02 -.270E+03 -.175E+01 -.177E+02 0.271E+03 -.740E+00 -.614E+00 -.126E+01 0.446E-03 -.315E-03 0.802E-03
-.368E+01 -.187E+01 0.812E+02 0.380E+01 0.137E+01 -.817E+02 -.578E-01 0.423E+00 0.263E+00 -.224E-03 -.176E-03 0.443E-03
-.646E+01 0.633E+01 0.227E+03 0.648E+01 -.601E+01 -.227E+03 0.715E-01 -.316E+00 0.184E+00 -.404E-03 0.154E-04 0.936E-03
-.448E+02 0.859E+02 -.492E+03 0.418E+02 -.822E+02 0.489E+03 0.285E+01 -.365E+01 0.253E+01 -.412E-03 0.222E-03 0.564E-03
-.588E+01 -.433E+01 0.511E+03 0.544E+01 0.715E+01 -.513E+03 0.447E+00 -.282E+01 0.152E+01 -.232E-03 -.470E-03 0.489E-03
0.168E+01 -.165E+02 -.652E+02 -.235E+01 0.177E+02 0.648E+02 0.396E+00 -.357E+00 0.182E+00 0.235E-04 -.149E-03 0.587E-03
-.126E+01 0.638E+00 0.381E+03 0.130E+01 -.675E+00 -.381E+03 -.170E-01 0.517E-01 -.444E+00 -.331E-03 -.504E-03 0.101E-02
-.957E+01 -.229E+02 -.228E+03 0.123E+02 0.227E+02 0.226E+03 -.261E+01 0.217E+00 0.164E+01 -.635E-03 -.200E-04 0.905E-03
-.273E+01 -.833E+01 0.747E+02 0.258E+01 0.735E+01 -.745E+02 0.112E+00 0.902E+00 -.207E+00 -.376E-03 0.201E-03 0.681E-03
-.527E-01 0.454E+01 0.233E+03 0.369E+00 -.433E+01 -.233E+03 -.291E+00 -.176E+00 0.193E+00 -.588E-03 0.569E-04 0.711E-03
-.299E+02 -.705E+02 -.468E+03 0.263E+02 0.724E+02 0.472E+03 0.374E+01 -.173E+01 -.405E+01 -.802E-03 -.600E-03 0.950E-03
-.663E+01 -.676E+01 0.512E+03 0.605E+01 0.955E+01 -.514E+03 0.588E+00 -.278E+01 0.154E+01 -.455E-03 0.450E-03 0.163E-03
-.337E+01 0.361E+01 -.103E+03 0.236E+01 -.510E+01 0.101E+03 0.136E+01 0.843E+00 0.241E+01 0.362E-04 0.184E-03 0.363E-03
-.265E+01 -.647E+01 0.385E+03 0.245E+01 0.606E+01 -.385E+03 0.211E+00 0.389E+00 -.208E+00 -.330E-03 0.315E-03 0.931E-03
-.239E+02 0.178E+02 -.281E+03 0.213E+02 -.182E+02 0.280E+03 0.270E+01 0.331E+00 0.118E+01 -.463E-03 0.317E-04 0.686E-03
-.251E+02 0.231E+02 -.552E+03 0.287E+02 -.226E+02 0.549E+03 -.360E+01 -.335E+00 0.250E+01 -.326E-03 0.332E-03 0.926E-03
-.113E+02 0.671E+02 -.576E+03 0.785E+01 -.656E+02 0.573E+03 0.332E+01 -.143E+01 0.341E+01 0.748E-04 0.897E-03 0.827E-03
0.519E+02 -.420E+02 -.578E+03 -.420E+02 0.380E+02 0.573E+03 -.107E+02 0.399E+01 0.389E+01 -.109E-03 0.197E-03 0.121E-02
0.764E+02 -.481E+02 0.903E+03 -.962E+02 0.412E+02 -.928E+03 0.198E+02 0.690E+01 0.255E+02 0.278E-03 0.910E-04 -.885E-03
0.516E+02 -.257E+02 -.115E+03 -.620E+02 0.379E+02 0.127E+03 0.102E+02 -.121E+02 -.128E+02 -.968E-04 0.103E-03 0.642E-03
0.108E+03 0.533E+01 0.458E+03 -.132E+03 -.706E+01 -.457E+03 0.240E+02 0.176E+01 -.431E+00 0.709E-03 -.547E-03 0.124E-02
0.832E+02 0.964E+02 -.343E+03 -.912E+02 -.106E+03 0.324E+03 0.799E+01 0.101E+02 0.193E+02 0.953E-03 0.647E-04 0.140E-02
-.380E+02 0.794E+02 0.863E+03 0.314E+02 -.109E+03 -.848E+03 0.657E+01 0.291E+02 -.146E+02 0.391E-03 -.568E-03 -.481E-03
-.626E+02 -.292E+02 0.695E+02 0.810E+02 0.387E+02 -.785E+02 -.185E+02 -.960E+01 0.899E+01 0.450E-03 -.723E-03 0.430E-03
-.857E+02 0.656E+01 0.448E+03 0.107E+03 -.913E+01 -.447E+03 -.212E+02 0.247E+01 -.247E+00 0.280E-03 -.268E-03 0.135E-02
0.225E+02 -.225E+02 -.623E+03 -.143E+02 0.971E+01 0.639E+03 -.818E+01 0.127E+02 -.163E+02 0.113E-02 0.780E-03 0.250E-02
0.168E+02 0.975E+02 0.708E+03 -.204E+02 -.120E+03 -.713E+03 0.371E+01 0.230E+02 0.417E+01 -.241E-03 -.771E-03 0.146E-02
0.636E+02 -.722E+01 -.939E+02 -.780E+02 0.386E+01 0.782E+02 0.138E+02 0.270E+01 0.171E+02 0.934E-03 -.115E-03 0.101E-02
0.167E+02 -.936E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.170E+01 -.212E+02 -.463E+01 0.845E-03 -.325E-03 0.128E-02
0.463E+02 -.831E+02 -.325E+03 -.516E+02 0.995E+02 0.341E+03 0.531E+01 -.165E+02 -.162E+02 0.503E-03 0.312E-05 0.209E-02
-.215E+02 0.974E+02 0.159E+03 0.283E+02 -.119E+03 -.150E+03 -.678E+01 0.217E+02 -.902E+01 0.942E-03 0.889E-04 0.382E-03
0.786E+02 0.877E+02 -.862E+03 -.818E+02 -.714E+02 0.893E+03 0.318E+01 -.163E+02 -.309E+02 0.262E-03 0.100E-03 0.977E-03
-.256E+02 -.456E+02 0.303E+03 0.321E+02 0.587E+02 -.314E+03 -.652E+01 -.131E+02 0.106E+02 0.355E-04 -.242E-03 0.838E-03
-.569E+02 0.112E+03 -.943E+03 0.607E+02 -.119E+03 0.965E+03 -.385E+01 0.715E+01 -.222E+02 -.639E-03 0.769E-03 0.891E-03
0.897E+02 -.469E+02 0.892E+03 -.116E+03 0.424E+02 -.912E+03 0.262E+02 0.448E+01 0.202E+02 0.235E-03 -.144E-03 -.486E-03
0.724E+02 -.448E+02 -.691E+02 -.879E+02 0.540E+02 0.783E+02 0.153E+02 -.904E+01 -.956E+01 -.194E-03 -.211E-03 0.102E-02
0.103E+03 -.248E+00 0.456E+03 -.127E+03 -.122E+01 -.455E+03 0.240E+02 0.156E+01 -.620E+00 0.859E-03 0.501E-03 0.922E-03
-.691E+02 -.725E+01 -.431E+03 0.853E+02 -.680E+01 0.418E+03 -.160E+02 0.141E+02 0.131E+02 0.591E-03 -.520E-03 0.203E-02
-.460E+02 0.852E+02 0.861E+03 0.402E+02 -.114E+03 -.845E+03 0.585E+01 0.289E+02 -.161E+02 0.502E-03 0.692E-03 -.355E-03
-.515E+02 -.407E+02 0.593E+02 0.660E+02 0.513E+02 -.703E+02 -.146E+02 -.105E+02 0.110E+02 0.504E-03 0.691E-03 0.882E-03
-.892E+02 0.385E+01 0.447E+03 0.111E+03 -.557E+01 -.447E+03 -.219E+02 0.166E+01 -.399E+00 0.288E-03 0.301E-03 0.139E-02
-.672E+02 0.758E+02 -.700E+03 0.878E+02 -.842E+02 0.717E+03 -.205E+02 0.841E+01 -.169E+02 0.570E-03 -.493E-03 0.125E-02
0.100E+02 0.949E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.228E+01 0.233E+02 0.226E+01 -.223E-03 0.436E-03 0.125E-02
0.458E+02 0.290E+02 -.143E+03 -.572E+02 -.327E+02 0.126E+03 0.116E+02 0.378E+01 0.171E+02 0.708E-03 0.106E-03 0.877E-03
0.183E+02 -.985E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.157E+01 -.211E+02 -.401E+01 0.836E-03 0.405E-03 0.122E-02
0.580E+02 0.872E+01 -.403E+03 -.696E+02 -.627E+01 0.420E+03 0.116E+02 -.250E+01 -.170E+02 0.402E-03 -.431E-04 0.130E-02
-.356E+02 0.769E+02 0.131E+03 0.450E+02 -.960E+02 -.118E+03 -.942E+01 0.191E+02 -.132E+02 0.119E-02 -.410E-04 0.400E-03
-.412E+02 -.394E+02 0.345E+03 0.520E+02 0.498E+02 -.361E+03 -.108E+02 -.104E+02 0.159E+02 0.192E-03 0.219E-03 0.773E-03
-.105E+03 -.668E+02 -.934E+03 0.117E+03 0.747E+02 0.957E+03 -.115E+02 -.793E+01 -.231E+02 -.869E-03 -.260E-03 0.121E-02
0.687E+02 -.478E+02 0.909E+03 -.900E+02 0.411E+02 -.934E+03 0.214E+02 0.663E+01 0.247E+02 -.264E-03 0.134E-03 -.163E-03
0.536E+02 -.181E+02 -.118E+03 -.667E+02 0.319E+02 0.132E+03 0.132E+02 -.138E+02 -.144E+02 0.137E-03 -.715E-05 0.450E-03
0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.161E+02 0.109E+02 0.119E+02 -.695E-03 -.509E-03 0.145E-02
-.179E+02 0.110E+03 -.348E+03 0.777E+01 -.124E+03 0.329E+03 0.102E+02 0.147E+02 0.189E+02 -.644E-03 0.130E-03 0.116E-02
-.576E+02 0.823E+02 0.856E+03 0.543E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.137E-03 -.742E-03 -.222E-03
-.782E+02 -.456E+02 0.117E+03 0.962E+02 0.570E+02 -.130E+03 -.180E+02 -.115E+02 0.136E+02 -.481E-03 -.543E-03 0.733E-03
-.328E+02 0.437E+02 0.345E+03 0.398E+02 -.561E+02 -.329E+03 -.710E+01 0.124E+02 -.158E+02 -.618E-03 -.633E-03 0.130E-02
-.715E+02 -.105E+03 -.494E+03 0.810E+02 0.128E+03 0.488E+03 -.954E+01 -.239E+02 0.599E+01 -.730E-03 0.655E-04 0.181E-02
-.448E-02 0.700E+02 0.696E+03 0.421E+00 -.869E+02 -.700E+03 -.328E+00 0.168E+02 0.344E+01 0.131E-03 -.820E-03 0.890E-03
0.717E+01 0.616E+02 -.127E+03 -.114E+02 -.775E+02 0.113E+03 0.537E+01 0.156E+02 0.123E+02 -.948E-03 -.405E-03 0.120E-02
0.549E+01 -.823E+02 0.643E+03 -.830E+01 0.102E+03 -.638E+03 0.275E+01 -.197E+02 -.509E+01 -.602E-03 -.419E-03 0.122E-02
-.744E+01 -.145E+03 -.321E+03 0.653E-01 0.166E+03 0.335E+03 0.738E+01 -.211E+02 -.137E+02 -.517E-03 -.803E-04 0.139E-02
-.310E+02 0.590E+02 0.147E+03 0.362E+02 -.741E+02 -.135E+03 -.529E+01 0.152E+02 -.118E+02 -.886E-03 0.765E-06 0.113E-02
0.163E+02 0.205E+03 -.902E+03 -.237E+02 -.229E+03 0.917E+03 0.722E+01 0.244E+02 -.142E+02 -.363E-03 0.600E-03 0.607E-03
-.145E+02 -.617E+02 0.290E+03 0.179E+02 0.780E+02 -.299E+03 -.336E+01 -.163E+02 0.898E+01 0.545E-04 -.299E-03 0.843E-03
0.731E+02 0.119E+03 -.996E+03 -.854E+02 -.122E+03 0.103E+04 0.124E+02 0.299E+01 -.290E+02 0.667E-03 0.887E-03 0.960E-03
0.707E+02 -.470E+02 0.905E+03 -.929E+02 0.411E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.211E-03 -.257E-03 0.192E-03
0.459E+02 -.584E+02 -.111E+03 -.570E+02 0.706E+02 0.126E+03 0.110E+02 -.122E+02 -.153E+02 -.976E-05 0.312E-04 0.109E-02
0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.794E-03 0.282E-03 0.108E-02
-.176E+02 0.551E+01 -.493E+03 0.202E+02 -.204E+02 0.482E+03 -.272E+01 0.148E+02 0.106E+02 -.786E-03 -.260E-03 0.157E-02
-.552E+02 0.821E+02 0.856E+03 0.508E+02 -.111E+03 -.840E+03 0.442E+01 0.289E+02 -.167E+02 -.191E-03 0.880E-03 0.763E-04
-.601E+02 -.361E+02 0.811E+02 0.752E+02 0.481E+02 -.941E+02 -.151E+02 -.119E+02 0.130E+02 -.505E-03 0.651E-03 0.882E-03
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.475E-03 0.622E-03 0.138E-02
-.108E+03 0.585E+02 -.648E+03 0.126E+03 -.665E+02 0.656E+03 -.187E+02 0.795E+01 -.756E+01 -.621E-03 -.780E-05 0.933E-03
0.450E+01 0.490E+02 0.702E+03 -.456E+01 -.641E+02 -.706E+03 0.158E+00 0.151E+02 0.363E+01 0.216E-03 0.436E-03 0.677E-03
0.447E+02 0.638E+02 -.179E+03 -.583E+02 -.777E+02 0.163E+03 0.129E+02 0.142E+02 0.174E+02 -.700E-03 0.413E-03 0.119E-02
0.115E+01 -.921E+02 0.655E+03 -.333E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.413E+01 -.774E-03 0.520E-03 0.956E-03
0.259E+02 0.170E+02 -.389E+03 -.362E+02 -.106E+02 0.401E+03 0.103E+02 -.644E+01 -.122E+02 -.372E-03 0.695E-04 0.880E-03
-.361E+02 0.229E+02 0.127E+03 0.458E+02 -.303E+02 -.113E+03 -.974E+01 0.739E+01 -.144E+02 -.111E-02 0.751E-04 0.124E-02
0.348E+02 -.955E+02 -.627E+03 -.480E+02 0.925E+02 0.605E+03 0.136E+02 0.348E+01 0.222E+02 -.111E-02 -.354E-03 0.231E-02
-.231E+02 -.526E+02 0.302E+03 0.288E+02 0.657E+02 -.313E+03 -.568E+01 -.131E+02 0.113E+02 -.128E-03 0.412E-03 0.835E-03
0.824E+02 -.140E+03 -.807E+03 -.821E+02 0.146E+03 0.817E+03 0.425E+00 -.732E+01 -.112E+02 0.958E-03 -.638E-03 0.183E-02
0.283E+02 0.105E+03 -.927E+03 -.269E+02 -.109E+03 0.942E+03 -.181E+01 0.356E+01 -.152E+02 0.307E-03 0.169E-02 0.153E-02
0.379E+01 0.860E+00 -.492E+03 -.252E+02 0.219E+02 0.485E+03 0.214E+02 -.228E+02 0.709E+01 0.255E-03 0.965E-03 0.174E-02
-.840E+02 -.164E+03 -.945E+03 0.112E+03 0.157E+03 0.971E+03 -.278E+02 0.678E+01 -.264E+02 -.947E-03 -.122E-02 0.275E-03
-.946E+02 0.984E+01 -.924E+03 0.117E+03 0.213E+02 0.935E+03 -.219E+02 -.311E+02 -.102E+02 0.446E-03 0.774E-03 0.114E-02
0.927E+02 -.150E+03 -.699E+03 -.104E+03 0.173E+03 0.672E+03 0.117E+02 -.225E+02 0.275E+02 0.997E-03 -.536E-03 0.168E-02
-.787E+02 0.487E+02 -.922E+03 0.608E+02 -.693E+02 0.943E+03 0.174E+02 0.210E+02 -.209E+02 -.113E-02 0.329E-03 -.922E-03
0.122E+03 -.122E+03 -.838E+03 -.139E+03 0.124E+03 0.835E+03 0.174E+02 -.287E+01 0.354E+01 0.418E-03 -.150E-02 -.113E-02
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.686E+01 -.536E+00 0.114E-03 0.199E-03 -.877E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.519E-04 -.131E-03 -.250E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.140E-03 0.252E-03 -.535E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.398E-04 0.106E-03 -.209E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 -.116E-03 -.236E-03 -.540E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.287E-04 -.142E-03 -.221E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.139E-04 0.114E-03 0.471E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.495E-05 0.142E-03 -.152E-03
-.313E+02 0.387E+02 -.277E+02 0.368E+02 -.418E+02 0.233E+02 -.554E+01 0.307E+01 0.449E+01 -.358E-04 0.696E-04 0.220E-03
0.453E+02 0.544E+02 -.955E+02 -.511E+02 -.591E+02 0.922E+02 0.576E+01 0.465E+01 0.339E+01 -.492E-04 -.493E-04 0.131E-03
0.470E+02 -.758E+02 -.145E+03 -.519E+02 0.823E+02 0.145E+03 0.496E+01 -.654E+01 0.531E+00 -.137E-03 -.142E-03 0.540E-04
-.247E+02 0.751E+02 -.162E+03 0.271E+02 -.828E+02 0.162E+03 -.239E+01 0.777E+01 -.425E+00 0.817E-04 0.134E-03 0.190E-03
0.318E+02 -.431E+01 -.197E+03 -.363E+02 0.180E+01 0.204E+03 0.448E+01 0.250E+01 -.649E+01 0.228E-03 -.135E-04 0.744E-04
-.898E+02 -.253E+02 -.154E+03 0.976E+02 0.282E+02 0.155E+03 -.786E+01 -.264E+01 -.863E+00 -.676E-03 -.222E-03 -.160E-03
-.342E+02 -.773E+00 -.186E+03 0.402E+02 -.643E+00 0.195E+03 -.526E+01 0.172E+01 -.741E+01 -.146E-03 -.127E-03 -.767E-03
0.503E+02 -.530E+02 -.115E+03 -.530E+02 0.548E+02 0.110E+03 0.231E+01 -.141E+01 0.408E+01 0.301E-03 -.350E-03 0.258E-03
-----------------------------------------------------------------------------------------------
-.102E+03 -.761E+02 0.550E+02 -.163E-12 0.554E-12 0.379E-11 0.102E+03 0.761E+02 -.550E+02 -.136E-03 0.622E-03 0.870E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.024609 0.039991 0.010053
3.61639 1.20186 7.19583 -0.065341 -0.048553 0.009018
2.94927 0.85616 14.26242 0.126627 0.059924 0.145568
0.95336 3.86737 3.50655 -0.027225 -0.003292 0.081709
0.88511 3.71588 10.83686 -0.061986 0.391745 -0.590234
3.39957 3.60760 5.35624 0.010735 0.009302 0.057416
3.35138 3.39816 12.58684 0.088234 0.046039 -0.010831
1.23036 6.14443 8.94875 -0.050769 -0.145066 0.094867
3.67381 6.07690 7.18436 0.001584 0.010273 0.110452
3.19858 5.78821 14.48506 0.091858 -0.159043 -0.166464
1.08088 8.72505 3.43409 0.012031 -0.015871 0.075217
0.83505 8.52989 10.86021 0.331649 -0.117202 -0.036012
3.47900 8.48857 5.35309 -0.000171 -0.046872 0.088719
3.34591 8.17466 12.62773 -0.015187 -0.013350 -0.008020
6.06295 1.68164 9.06016 0.058066 -0.085274 -0.240871
8.44711 0.95776 7.22042 0.083150 -0.002927 -0.031586
7.92739 1.18612 14.44909 -0.184148 0.038517 0.092336
5.78885 3.58967 3.47989 0.012225 0.003538 0.056176
5.82152 4.13223 10.79981 -0.272870 0.871507 -0.294349
8.22723 3.38064 5.37634 0.031272 0.013456 0.090698
8.14230 3.44113 12.55588 0.081641 0.007801 0.041283
6.13485 6.60862 9.02305 -0.039029 -0.076524 0.086696
8.50944 5.88563 7.14719 0.024720 0.032453 0.081061
7.92978 6.38513 15.26040 0.128010 0.170402 0.078114
5.86005 8.46696 3.45793 0.007480 0.011843 0.072453
5.72428 9.00627 10.85230 0.350844 -0.650879 0.508716
8.32562 8.27961 5.30484 0.008428 -0.016725 0.106873
8.17347 8.34277 12.76162 0.020838 -0.116395 0.069424
9.40282 3.77387 15.24595 0.008164 0.067825 -0.016372
5.28579 2.13898 15.25440 -0.088032 -0.013850 -0.160682
5.58354 5.02278 16.58731 -0.809846 0.023630 -0.540505
0.67119 0.16173 2.42132 -0.008026 -0.013884 -0.029617
0.76780 0.29346 10.27278 -0.116457 0.003214 -0.054269
2.91128 2.35946 6.28834 -0.000289 0.035491 -0.015454
2.94772 1.82516 12.93704 -0.027201 0.072773 0.009105
1.47831 2.63152 2.52086 0.011650 0.008453 -0.038666
1.49556 2.70844 9.72226 -0.033955 -0.093703 -0.020442
4.04844 4.78404 6.27610 0.013953 -0.105977 -0.059577
3.48340 4.28184 13.95724 0.051427 -0.103118 -0.036322
4.50654 3.02370 4.31286 0.057918 -0.023119 -0.043347
4.34341 3.66693 11.26079 -0.567227 -0.665179 1.381306
2.14386 4.25717 4.55451 -0.072538 0.020585 -0.048023
1.90896 3.96344 12.03932 0.012870 -0.054921 0.038987
2.57870 0.69806 8.34730 0.035115 0.000100 -0.024788
1.46912 0.70028 14.93124 0.005592 0.000517 -0.063888
0.11021 1.42344 7.87481 -0.025639 0.026886 -0.024970
8.73432 2.24886 15.42168 -0.039876 -0.011767 0.022844
0.46855 5.08377 2.57039 0.010475 -0.005624 -0.017119
0.66453 5.14960 10.10374 -0.257900 0.120950 -0.361072
2.97805 7.24526 6.28421 -0.021965 0.082667 -0.064557
3.67764 6.70173 13.20093 0.149097 0.014169 0.171367
1.58928 7.44464 2.49881 0.006471 -0.009514 -0.028474
1.37728 7.59736 9.65529 -0.034354 0.103022 0.061547
4.08337 9.68223 6.28579 0.017985 -0.059458 -0.036714
3.65206 9.19767 13.85639 -0.009237 0.007304 -0.045828
4.61780 7.90053 4.34818 0.053676 0.008667 -0.037327
4.25961 8.49336 11.33067 0.231429 0.050890 -0.185225
2.24916 9.12422 4.50229 -0.066062 0.024799 -0.046989
1.79790 8.42861 12.17462 0.004091 -0.043902 -0.022007
2.67365 5.63953 8.39714 0.034785 0.019624 -0.054593
0.25361 6.27231 7.66067 0.004677 0.045827 -0.054328
9.01217 5.25586 15.90822 -0.323760 -0.028040 -0.056035
5.41072 9.63904 2.44869 0.023252 -0.016341 -0.023708
5.58200 0.79556 10.34351 0.073459 -0.053244 0.258462
7.93904 1.91280 6.00913 -0.027147 0.059885 -0.022742
7.63853 1.95183 13.02514 0.008286 0.046043 -0.002431
6.31234 2.32119 2.53686 -0.011619 -0.002698 -0.029111
6.39338 3.17739 9.61049 0.072671 -0.042870 0.211096
8.53974 4.34863 6.64330 -0.017511 -0.106974 -0.086652
8.96687 4.17839 13.72697 -0.036073 -0.006469 -0.020340
9.47558 3.22251 4.35528 0.088687 -0.017601 -0.075694
9.19630 3.19497 11.41241 1.148166 -0.303224 -1.762935
6.95325 3.96298 4.55802 -0.066679 0.019051 -0.047618
6.85512 4.24976 12.05255 0.009671 0.017651 0.032303
7.36775 0.96360 8.43014 -0.105572 0.030049 0.079176
6.50132 0.95465 15.25358 -0.172181 0.491156 0.114466
4.92637 1.82554 7.91693 0.052839 0.019560 0.065703
3.83452 1.44324 15.51778 0.135122 0.121010 -0.006223
5.37401 4.77851 2.47698 0.011874 0.007830 -0.043547
5.70209 5.65574 10.26315 -0.191321 0.037039 -0.310085
8.02405 6.79255 5.89061 -0.022102 0.077994 -0.064987
8.12853 6.99715 13.72258 -0.087469 -0.029531 0.086717
6.35244 7.18407 2.51896 0.015033 0.005851 -0.027021
6.29235 8.10836 9.62738 -0.015621 0.126927 -0.036717
8.64195 9.21814 6.59683 0.001092 -0.066019 -0.053779
8.63705 9.53457 13.90591 -0.015045 -0.004304 0.013667
9.57290 8.14634 4.28435 0.094512 -0.006966 -0.071072
9.10077 8.08767 11.38626 -0.757193 0.337686 1.724001
7.05564 8.87635 4.48975 -0.083223 0.048006 -0.071140
6.73182 8.84012 12.16355 0.020384 0.002837 0.042030
7.53745 6.07474 8.42896 -0.016072 -0.011286 -0.011618
6.47194 5.64389 15.33975 0.431898 0.477771 -0.035471
5.04257 6.65376 7.83014 -0.020681 0.019393 -0.069428
4.03397 5.87540 15.92264 0.683819 -0.680439 -0.512250
5.43106 3.40155 16.25740 -0.400947 -0.147862 -0.108234
5.27818 2.62322 13.66641 -0.021453 -0.015172 0.043177
8.08497 7.59424 16.37202 -0.129580 -0.105039 -0.093706
1.18143 3.56486 15.76705 0.011809 0.001518 0.012705
1.65674 6.29168 14.68886 0.231846 0.073745 0.219154
6.60042 4.80040 17.89720 -0.449660 0.420941 0.355409
4.30309 6.12166 18.10905 0.352232 -1.256383 -0.038271
0.97890 1.10553 2.51757 -0.000270 -0.003042 0.004322
1.91994 2.91559 1.70414 0.007038 -0.012215 0.016698
0.90863 5.97807 2.57133 -0.000698 -0.006458 0.008872
2.02044 7.69333 1.66475 0.000973 -0.011297 0.030943
5.74587 0.83143 2.53578 0.001051 -0.013632 -0.013457
6.68857 2.58671 1.68167 0.000482 -0.006510 0.022294
5.74850 5.70069 2.54215 0.005656 -0.005859 0.006351
6.74205 7.43679 1.66582 0.007202 -0.014330 0.027997
5.99251 2.22145 13.11973 -0.073255 -0.027381 0.094247
0.79114 0.14246 14.50147 -0.043595 -0.018582 -0.003107
7.48570 8.35671 16.28061 0.068991 -0.054899 0.000457
1.44744 2.62260 15.80449 0.001993 0.005912 -0.012648
1.15097 5.98124 15.45974 -0.002793 -0.005146 0.116984
7.51165 5.12601 17.97037 -0.098264 0.240139 -0.324523
4.84056 5.96483 18.86284 0.768932 0.302983 1.140851
3.92278 6.32745 17.17567 -0.398015 0.346643 -0.826020
-----------------------------------------------------------------------------------
total drift: 0.044582 0.052251 0.044311
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.6651706440 eV
energy without entropy= -844.8097939378 energy(sigma->0) = -844.71337841
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.984 0.501 2.116
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.147
6 0.619 0.975 0.509 2.103
7 0.604 0.919 0.466 1.988
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.962 0.483 2.068
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.974 0.508 2.102
14 0.625 0.990 0.519 2.134
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.473 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.558 2.227
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.616 0.927 0.451 1.995
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.084
27 0.617 0.981 0.519 2.116
28 0.600 0.894 0.434 1.928
29 0.623 0.955 0.473 2.051
30 0.620 0.952 0.473 2.045
31 0.593 0.841 0.394 1.828
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.238 2.969 0.006 4.212
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.234 3.002 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.974 0.005 4.214
42 1.234 2.991 0.005 4.230
43 1.238 3.000 0.006 4.244
44 1.235 2.992 0.006 4.232
45 1.240 2.969 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.988 0.006 4.229
51 1.236 2.987 0.006 4.229
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.242 2.986 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.232 3.002 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.232
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.943 0.006 4.191
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.990 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.242 2.996 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.242 2.939 0.006 4.187
77 1.231 3.005 0.005 4.241
78 1.243 2.969 0.007 4.219
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.229 2.966 0.004 4.199
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.949 0.005 4.188
87 1.229 3.008 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.242 2.970 0.006 4.218
93 1.230 3.008 0.005 4.243
94 1.240 2.934 0.005 4.180
95 1.228 2.987 0.004 4.220
96 1.245 2.977 0.010 4.233
97 1.244 2.949 0.011 4.203
98 1.246 2.957 0.011 4.214
99 1.244 2.962 0.010 4.216
100 1.240 2.954 0.009 4.203
101 1.223 3.004 0.008 4.235
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 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.154 0.007 0.001 0.162
117 0.120 0.007 0.000 0.127
--------------------------------------------------
tot 108.03 239.09 15.96 363.09
total amount of memory used by VASP MPI-rank0 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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): 1105.001
User time (sec): 887.213
System time (sec): 217.788
Elapsed time (sec): 1105.777
Maximum memory used (kb): 946364.
Average memory used (kb): N/A
Minor page faults: 327909
Major page faults: 0
Voluntary context switches: 25918