./iterations/neb0_image05_iter31_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 05:53:00
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 1.63 45 1.64 35 1.64 78 1.65
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.349 0.537- 39 1.63 43 1.64 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 0.330 0.593 0.618- 39 1.61 99 1.63 51 1.63 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 1.62 57 1.62 55 1.62 59 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.67
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 0.536- 72 1.57 74 1.61 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 0.656 0.652- 92 1.61 97 1.63 82 1.66 62 1.68
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 0.855 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.221 0.651- 95 1.61 78 1.62 96 1.65 76 1.68
31 0.569 0.516 0.706- 95 1.64 92 1.65 100 1.69 94 1.76
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.188 0.552- 3 1.64 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 0.358 0.439 0.596- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.68
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 1.64
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.379 0.688 0.564- 14 1.62 10 1.63
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 14 1.62 3 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.864 0.520- 12 1.63 14 1.63
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.922 0.539 0.679- 29 1.67 24 1.68
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 0.201 0.556- 21 1.64 17 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.436 0.515- 21 1.61 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.666 0.102 0.651- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.395 0.149 0.662- 30 1.62 3 1.65
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.834 0.718 0.586- 28 1.65 24 1.66
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.886 0.979 0.594- 17 1.67 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.68
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.665 0.583 0.655- 24 1.61 31 1.65
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.422 0.595 0.677- 10 1.66 31 1.76
95 0.552 0.351 0.693- 30 1.61 31 1.64
96 0.541 0.269 0.583- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.174 0.646 0.628- 114 0.97 10 1.63
100 0.670 0.499 0.764- 115 0.97 31 1.69
101 0.442 0.617 0.772- 116 1.02 117 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 0.614 0.228 0.560- 96 0.98
111 0.081 0.014 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.118 0.614 0.660- 99 0.97
115 0.766 0.528 0.765- 100 0.97
116 0.502 0.618 0.808- 101 1.02
117 0.407 0.646 0.732- 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
0.303292780 0.088402580 0.608854050
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.344223040 0.348632640 0.537285770
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.329928260 0.592510010 0.617868770
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343487880 0.838699210 0.539119370
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.812213610 0.122119570 0.617003880
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.836241170 0.353195500 0.536015360
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.813509360 0.655973790 0.651545480
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.839011100 0.855488530 0.544975740
0.964959390 0.387673430 0.650750530
0.541523440 0.221422600 0.650958780
0.569010500 0.515613480 0.706209360
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302314890 0.187756680 0.552332200
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.358013980 0.438691100 0.595831670
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.196146780 0.406555760 0.513949360
0.264636230 0.071637870 0.356300840
0.150568420 0.071783150 0.637155820
0.011309780 0.146078830 0.336132900
0.896047370 0.230883150 0.658375300
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.378889670 0.688086020 0.564371460
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374689660 0.943715610 0.591291070
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184632700 0.864463240 0.519580670
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922361920 0.539098350 0.678944300
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.784079830 0.200564720 0.555991520
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920173290 0.428947640 0.585932900
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703660950 0.436290060 0.514502500
0.756106810 0.098888730 0.359836870
0.665716170 0.101793440 0.651495760
0.505562790 0.187344010 0.337930610
0.394601320 0.148615270 0.662402300
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834090630 0.717811110 0.586035660
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886181590 0.978619200 0.593634120
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.691050090 0.907233560 0.519272830
0.773522520 0.623413830 0.359786520
0.665431430 0.582900810 0.655381010
0.517488120 0.682834440 0.334225970
0.422025360 0.594904520 0.677387320
0.552257730 0.350866300 0.693341610
0.541472590 0.268884970 0.583433550
0.828996290 0.778572500 0.698623440
0.121275230 0.365939860 0.673020070
0.173516420 0.645912070 0.628269210
0.670314600 0.499431980 0.764339220
0.442034410 0.617089110 0.772161550
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
0.614494530 0.227640770 0.560182960
0.080745040 0.014451170 0.618973600
0.768748490 0.857263140 0.694924740
0.148649840 0.269101350 0.674549390
0.118256020 0.613888550 0.660299260
0.765732520 0.528372370 0.765049840
0.501630480 0.617937950 0.808142520
0.407302530 0.646305240 0.732355620
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
0.30329278 0.08840258 0.60885405
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34422304 0.34863264 0.53728577
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32992826 0.59251001 0.61786877
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34348788 0.83869921 0.53911937
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81221361 0.12211957 0.61700388
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83624117 0.35319550 0.53601536
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81350936 0.65597379 0.65154548
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83901110 0.85548853 0.54497574
0.96495939 0.38767343 0.65075053
0.54152344 0.22142260 0.65095878
0.56901050 0.51561348 0.70620936
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30231489 0.18775668 0.55233220
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35801398 0.43869110 0.59583167
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19614678 0.40655576 0.51394936
0.26463623 0.07163787 0.35630084
0.15056842 0.07178315 0.63715582
0.01130978 0.14607883 0.33613290
0.89604737 0.23088315 0.65837530
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37888967 0.68808602 0.56437146
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37468966 0.94371561 0.59129107
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18463270 0.86446324 0.51958067
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92236192 0.53909835 0.67894430
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78407983 0.20056472 0.55599152
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92017329 0.42894764 0.58593290
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70366095 0.43629006 0.51450250
0.75610681 0.09888873 0.35983687
0.66571617 0.10179344 0.65149576
0.50556279 0.18734401 0.33793061
0.39460132 0.14861527 0.66240230
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83409063 0.71781111 0.58603566
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88618159 0.97861920 0.59363412
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69105009 0.90723356 0.51927283
0.77352252 0.62341383 0.35978652
0.66543143 0.58290081 0.65538101
0.51748812 0.68283444 0.33422597
0.42202536 0.59490452 0.67738732
0.55225773 0.35086630 0.69334161
0.54147259 0.26888497 0.58343355
0.82899629 0.77857250 0.69862344
0.12127523 0.36593986 0.67302007
0.17351642 0.64591207 0.62826921
0.67031460 0.49943198 0.76433922
0.44203441 0.61708911 0.77216155
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
0.61449453 0.22764077 0.56018296
0.08074504 0.01445117 0.61897360
0.76874849 0.85726314 0.69492474
0.14864984 0.26910135 0.67454939
0.11825602 0.61388855 0.66029926
0.76573252 0.52837237 0.76504984
0.50163048 0.61793795 0.80814252
0.40730253 0.64630524 0.73235562
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95538190 0.86142303 14.26403785
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.35421945 3.39718801 12.58735909
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.21492654 5.77360714 14.47523183
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34705582 8.17255349 12.63031608
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.91446932 1.18997217 14.45496946
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14860156 3.44164997 12.55759633
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.92709553 6.39201852 15.26419901
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17559264 8.33615399 12.76751724
9.40287308 3.77761396 15.24557518
5.27677769 2.15761267 15.25045399
5.54462040 5.02430275 16.54484690
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94585303 1.82956117 12.93986204
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.48860279 4.27474646 13.95895370
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.91131699 3.96160942 12.04064114
2.57870011 0.69806233 8.34730206
1.46718687 0.69947798 14.92708266
0.11020612 1.42343886 7.87481402
8.73137231 2.24979930 15.42420585
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.69202219 6.70493037 13.22191397
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65109595 9.19586689 13.85257797
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79912011 8.42360644 12.17256967
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98778970 5.25314683 15.90608980
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.64032477 1.95436681 13.02559141
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96646299 4.17980307 13.72704848
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85669747 4.25134996 12.05359993
7.36774671 0.96360343 8.43014304
6.48695139 0.99190785 15.26303419
4.92636561 1.82553998 7.91693019
3.84512153 1.44815475 15.51854912
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.12764601 6.99458116 13.72945591
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63523699 9.53597864 13.90747020
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73381321 8.84037412 12.16535769
7.53745096 6.07474385 8.42896346
6.48417679 5.67997202 15.35405658
5.04256984 6.65375729 7.83013907
4.11235016 5.79694001 15.86961337
5.38137604 3.41895350 16.24338537
5.27628219 2.62010119 13.66849451
8.07800513 7.58665958 16.36712639
1.18174465 3.56583510 15.76729883
1.69079952 6.29397390 14.71889001
6.53175996 4.86662503 17.90669466
4.30732474 6.01311376 18.08995370
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
5.98783134 2.21820451 13.12378713
0.78680551 0.14081682 14.50111543
7.49093129 8.35344636 16.28047443
1.44849161 2.62220967 15.80312725
1.15232450 5.98192648 15.46927977
7.46154271 5.14862945 17.92334284
4.88804792 6.02138512 18.93290435
3.96888619 6.29780508 17.15739311
--------------------------------------------------------------------------------------------------------
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 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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) : 0.4238255E+04 (-0.2385992E+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 = 46132.66703910
-Hartree energ DENC = -76243.09471160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15805763
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00486626
eigenvalues EBANDS = -1924.54018587
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.25498193 eV
energy without entropy = 4238.25011567 energy(sigma->0) = 4238.25335984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4664608E+04 (-0.4569591E+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 = 46132.66703910
-Hartree energ DENC = -76243.09471160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15805763
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00959086
eigenvalues EBANDS = -6589.15281203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.35291963 eV
energy without entropy = -426.36251049 energy(sigma->0) = -426.35611658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5149491E+03 (-0.5126690E+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 = 46132.66703910
-Hartree energ DENC = -76243.09471160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15805763
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01310586
eigenvalues EBANDS = -7104.10545166
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.30204426 eV
energy without entropy = -941.31515012 energy(sigma->0) = -941.30641288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1234650E+02 (-0.1229972E+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 = 46132.66703910
-Hartree energ DENC = -76243.09471160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15805763
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01315485
eigenvalues EBANDS = -7116.45200130
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.64854491 eV
energy without entropy = -953.66169976 energy(sigma->0) = -953.65292986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4054636E+00 (-0.4049012E+00)
number of electron 560.0000069 magnetization
augmentation part 51.9185640 magnetization
Broyden mixing:
rms(total) = 0.81122E+01 rms(broyden)= 0.81065E+01
rms(prec ) = 0.84245E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46132.66703910
-Hartree energ DENC = -76243.09471160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15805763
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01311252
eigenvalues EBANDS = -7116.85742262
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.05400856 eV
energy without entropy = -954.06712108 energy(sigma->0) = -954.05837940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081428E+03 (-0.4704453E+02)
number of electron 560.0000062 magnetization
augmentation part 42.2731909 magnetization
Broyden mixing:
rms(total) = 0.37506E+01 rms(broyden)= 0.37483E+01
rms(prec ) = 0.37834E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
1.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46132.66703910
-Hartree energ DENC = -77557.60210295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.95061803
PAW double counting = 45826.71313000 -45430.11327230
entropy T*S EENTRO = 0.01160577
eigenvalues EBANDS = -5754.25535207
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91116341 eV
energy without entropy = -845.92276919 energy(sigma->0) = -845.91503200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4446301E+00 (-0.1456451E+01)
number of electron 560.0000061 magnetization
augmentation part 41.5850257 magnetization
Broyden mixing:
rms(total) = 0.14553E+01 rms(broyden)= 0.14551E+01
rms(prec ) = 0.14837E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
1.2755 1.2755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46132.66703910
-Hartree energ DENC = -77773.44424952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.98011288
PAW double counting = 65349.50845003 -64952.61200209
entropy T*S EENTRO = 0.01160282
eigenvalues EBANDS = -5549.29465749
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46653328 eV
energy without entropy = -845.47813610 energy(sigma->0) = -845.47040089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3439457E+00 (-0.9672106E-01)
number of electron 560.0000061 magnetization
augmentation part 41.8001348 magnetization
Broyden mixing:
rms(total) = 0.59555E+00 rms(broyden)= 0.59553E+00
rms(prec ) = 0.61346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5594
1.0862 1.0862 2.5058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46132.66703910
-Hartree energ DENC = -77878.20905407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.86555813
PAW double counting = 75242.23517168 -74845.39576395
entropy T*S EENTRO = 0.01174430
eigenvalues EBANDS = -5448.01445380
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.12258761 eV
energy without entropy = -845.13433191 energy(sigma->0) = -845.12650238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.6631487E-01 (-0.4274104E-01)
number of electron 560.0000061 magnetization
augmentation part 41.7234043 magnetization
Broyden mixing:
rms(total) = 0.86147E-01 rms(broyden)= 0.86102E-01
rms(prec ) = 0.98782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4949
2.5177 1.0352 1.0352 1.3914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46132.66703910
-Hartree energ DENC = -78013.79409453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.78649949
PAW double counting = 83090.98675158 -82694.73183510
entropy T*S EENTRO = 0.01210497
eigenvalues EBANDS = -5317.69990925
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05627274 eV
energy without entropy = -845.06837771 energy(sigma->0) = -845.06030773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.3811342E-02 (-0.6725032E-02)
number of electron 560.0000061 magnetization
augmentation part 41.6844693 magnetization
Broyden mixing:
rms(total) = 0.57441E-01 rms(broyden)= 0.57412E-01
rms(prec ) = 0.68181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3913
2.5562 1.6604 1.0242 1.0242 0.6916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46132.66703910
-Hartree energ DENC = -78040.65525264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30785691
PAW double counting = 82632.47552948 -82236.18012077
entropy T*S EENTRO = 0.01242749
eigenvalues EBANDS = -5291.39711196
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05246140 eV
energy without entropy = -845.06488888 energy(sigma->0) = -845.05660389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.6113968E-02 (-0.7023456E-03)
number of electron 560.0000061 magnetization
augmentation part 41.6965315 magnetization
Broyden mixing:
rms(total) = 0.31653E-01 rms(broyden)= 0.31649E-01
rms(prec ) = 0.43437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4771
2.4960 2.2801 1.0297 1.0297 1.0136 1.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46132.66703910
-Hartree energ DENC = -78055.77388500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44683099
PAW double counting = 82422.82853760 -82026.44871397
entropy T*S EENTRO = 0.01295258
eigenvalues EBANDS = -5276.49627973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04634743 eV
energy without entropy = -845.05930001 energy(sigma->0) = -845.05066496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.6209079E-02 (-0.6940969E-03)
number of electron 560.0000061 magnetization
augmentation part 41.6969859 magnetization
Broyden mixing:
rms(total) = 0.12952E-01 rms(broyden)= 0.12932E-01
rms(prec ) = 0.24494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5019
2.9185 2.5023 1.1589 1.1589 0.9463 0.9144 0.9144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46132.66703910
-Hartree energ DENC = -78078.32843366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60415882
PAW double counting = 82103.84607289 -81707.39707899
entropy T*S EENTRO = 0.01491724
eigenvalues EBANDS = -5254.16398476
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04013835 eV
energy without entropy = -845.05505559 energy(sigma->0) = -845.04511076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1438177E-02 (-0.6010827E-03)
number of electron 560.0000061 magnetization
augmentation part 41.7028944 magnetization
Broyden mixing:
rms(total) = 0.18515E-01 rms(broyden)= 0.18446E-01
rms(prec ) = 0.24655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3360
2.9194 2.5042 1.1588 1.1588 0.9488 0.9081 0.9081 0.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46132.66703910
-Hartree energ DENC = -78096.57678426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69272197
PAW double counting = 82023.79625565 -81627.29982035
entropy T*S EENTRO = 0.02004817
eigenvalues EBANDS = -5236.05533145
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.03870017 eV
energy without entropy = -845.05874834 energy(sigma->0) = -845.04538290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.4280754E-04 (-0.3835658E-03)
number of electron 560.0000061 magnetization
augmentation part 41.7025510 magnetization
Broyden mixing:
rms(total) = 0.21410E-01 rms(broyden)= 0.21365E-01
rms(prec ) = 0.27935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1912
2.9190 2.5042 1.1587 1.1587 0.9493 0.9076 0.9076 0.1999 0.0156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46132.66703910
-Hartree energ DENC = -78099.33279432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69942825
PAW double counting = 82037.29105878 -81640.79632473
entropy T*S EENTRO = 0.02321707
eigenvalues EBANDS = -5233.30745252
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.03865737 eV
energy without entropy = -845.06187444 energy(sigma->0) = -845.04639639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3068184E-03 (-0.3514186E-04)
number of electron 560.0000061 magnetization
augmentation part 41.7029251 magnetization
Broyden mixing:
rms(total) = 0.21029E-01 rms(broyden)= 0.21028E-01
rms(prec ) = 0.27329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3119
2.9651 2.5400 0.8403 0.8838 0.8838 1.1629 1.1629 0.9039 0.9039 0.8724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46132.66703910
-Hartree energ DENC = -78099.40131943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69589026
PAW double counting = 82040.53548965 -81644.04483529
entropy T*S EENTRO = 0.02269471
eigenvalues EBANDS = -5233.23109419
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.03896418 eV
energy without entropy = -845.06165889 energy(sigma->0) = -845.04652909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4209
total energy-change (2. order) :-0.2126086E-02 (-0.1104627E-03)
number of electron 560.0000061 magnetization
augmentation part 41.7014028 magnetization
Broyden mixing:
rms(total) = 0.20612E-01 rms(broyden)= 0.20570E-01
rms(prec ) = 0.24625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3263
3.1397 2.5377 1.1093 1.1907 1.1907 1.0952 1.0952 0.8207 0.8207 0.8525
0.7372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46132.66703910
-Hartree energ DENC = -78102.34961332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70765760
PAW double counting = 82033.62869313 -81637.15361884
entropy T*S EENTRO = 0.01847472
eigenvalues EBANDS = -5230.27689365
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04109027 eV
energy without entropy = -845.05956499 energy(sigma->0) = -845.04724851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.2436937E-02 (-0.1769957E-03)
number of electron 560.0000061 magnetization
augmentation part 41.7003891 magnetization
Broyden mixing:
rms(total) = 0.20711E-01 rms(broyden)= 0.20676E-01
rms(prec ) = 0.23315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3484
3.2579 2.5318 1.2397 1.6549 0.9450 0.9450 1.0493 1.0493 1.0273 0.9338
0.7733 0.7733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46132.66703910
-Hartree energ DENC = -78105.98958188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72663720
PAW double counting = 82048.00453010 -81651.53517816
entropy T*S EENTRO = 0.01480595
eigenvalues EBANDS = -5226.64895051
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04352721 eV
energy without entropy = -845.05833316 energy(sigma->0) = -845.04846252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) :-0.3814821E-02 (-0.1703443E-03)
number of electron 560.0000061 magnetization
augmentation part 41.6996194 magnetization
Broyden mixing:
rms(total) = 0.19738E-01 rms(broyden)= 0.19724E-01
rms(prec ) = 0.21838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4465
3.4184 1.3818 2.5846 1.3472 1.3472 1.4179 1.4179 1.1492 1.1492 0.9678
0.9678 0.8276 0.8276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46132.66703910
-Hartree energ DENC = -78109.27086109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73755017
PAW double counting = 82091.92026526 -81695.45572316
entropy T*S EENTRO = 0.01232369
eigenvalues EBANDS = -5223.37510699
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04734203 eV
energy without entropy = -845.05966572 energy(sigma->0) = -845.05144992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4749
total energy-change (2. order) :-0.8377977E-02 (-0.8804634E-03)
number of electron 560.0000061 magnetization
augmentation part 41.6978994 magnetization
Broyden mixing:
rms(total) = 0.32401E-01 rms(broyden)= 0.32395E-01
rms(prec ) = 0.36154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4711
4.2020 2.6998 2.4244 1.1134 1.1134 1.1728 1.1728 1.1263 1.1263 0.9879
0.9879 0.8986 0.7851 0.7851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46132.66703910
-Hartree energ DENC = -78107.80460504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73926652
PAW double counting = 82097.24034110 -81700.78743450
entropy T*S EENTRO = 0.01160217
eigenvalues EBANDS = -5224.83910036
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05572000 eV
energy without entropy = -845.06732218 energy(sigma->0) = -845.05958740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3732
total energy-change (2. order) : 0.4973832E-02 (-0.7929477E-03)
number of electron 560.0000061 magnetization
augmentation part 41.6983616 magnetization
Broyden mixing:
rms(total) = 0.19001E-01 rms(broyden)= 0.18995E-01
rms(prec ) = 0.21196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4565
4.4632 1.4067 1.4067 2.7250 2.4226 1.1630 1.1630 1.1164 1.1164 0.9821
0.9821 0.9094 0.8114 0.8114 0.3678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46132.66703910
-Hartree energ DENC = -78115.36441607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75752071
PAW double counting = 82142.35367771 -81745.88664761
entropy T*S EENTRO = 0.01208555
eigenvalues EBANDS = -5217.30717655
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05074617 eV
energy without entropy = -845.06283172 energy(sigma->0) = -845.05477469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) : 0.1024640E-02 (-0.4996201E-03)
number of electron 560.0000061 magnetization
augmentation part 41.6977509 magnetization
Broyden mixing:
rms(total) = 0.11718E-01 rms(broyden)= 0.11706E-01
rms(prec ) = 0.13370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5024
4.9795 1.5863 1.5863 2.7603 2.4388 1.1329 1.1329 1.1391 1.1391 1.1529
1.0196 1.0196 0.9219 0.7419 0.7419 0.5454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46132.66703910
-Hartree energ DENC = -78119.31930647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76799282
PAW double counting = 82154.70101728 -81758.22716482
entropy T*S EENTRO = 0.01424532
eigenvalues EBANDS = -5213.37071576
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04972153 eV
energy without entropy = -845.06396686 energy(sigma->0) = -845.05446997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.8004390E-03 (-0.1745964E-03)
number of electron 560.0000061 magnetization
augmentation part 41.6975878 magnetization
Broyden mixing:
rms(total) = 0.12556E-01 rms(broyden)= 0.12537E-01
rms(prec ) = 0.14319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5271
5.5025 1.7868 1.7868 2.8669 2.4677 1.1579 1.1579 1.2598 1.1624 1.1624
1.0219 1.0219 0.8657 0.7939 0.7939 0.5757 0.5757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46132.66703910
-Hartree energ DENC = -78122.34935023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76787151
PAW double counting = 82148.29079703 -81751.81702942
entropy T*S EENTRO = 0.01668840
eigenvalues EBANDS = -5210.34370936
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05052197 eV
energy without entropy = -845.06721037 energy(sigma->0) = -845.05608477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4848
total energy-change (2. order) : 0.4963783E-02 (-0.3841081E-03)
number of electron 560.0000061 magnetization
augmentation part 41.6978477 magnetization
Broyden mixing:
rms(total) = 0.30979E-01 rms(broyden)= 0.30764E-01
rms(prec ) = 0.35862E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4558
5.5226 1.8311 1.8311 2.8623 2.4799 1.1556 1.1556 1.1807 1.1807 1.1862
1.0180 1.0180 0.8995 0.7496 0.7496 0.6483 0.4814 0.2547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46132.66703910
-Hartree energ DENC = -78128.26642784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77762148
PAW double counting = 82162.71615000 -81766.23575143
entropy T*S EENTRO = 0.02865609
eigenvalues EBANDS = -5204.45001659
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04555819 eV
energy without entropy = -845.07421428 energy(sigma->0) = -845.05511022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.4780914E-03 (-0.2658639E-03)
number of electron 560.0000061 magnetization
augmentation part 41.6971408 magnetization
Broyden mixing:
rms(total) = 0.27359E-01 rms(broyden)= 0.27350E-01
rms(prec ) = 0.32118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3836
5.5447 1.8240 1.8240 2.8705 2.4777 1.1619 1.1619 1.1810 1.1810 1.2014
1.0242 1.0242 0.8868 0.7615 0.7615 0.6644 0.4678 0.0347 0.2350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46132.66703910
-Hartree energ DENC = -78128.49308169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77806843
PAW double counting = 82162.78566838 -81766.30571700
entropy T*S EENTRO = 0.02884166
eigenvalues EBANDS = -5204.22306998
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04508010 eV
energy without entropy = -845.07392176 energy(sigma->0) = -845.05469398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2441333E-03 (-0.5552536E-05)
number of electron 560.0000061 magnetization
augmentation part 41.6969558 magnetization
Broyden mixing:
rms(total) = 0.28148E-01 rms(broyden)= 0.28148E-01
rms(prec ) = 0.33063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3301
5.5411 1.8201 1.8201 2.8713 2.4782 1.1650 1.1650 1.1802 1.1802 1.2030
1.0238 1.0238 0.8884 0.7605 0.7605 0.6561 0.4845 0.1930 0.2677 0.1199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46132.66703910
-Hartree energ DENC = -78128.34634699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77897060
PAW double counting = 82162.63748302 -81766.15779537
entropy T*S EENTRO = 0.02865250
eigenvalues EBANDS = -5204.37049809
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04532423 eV
energy without entropy = -845.07397673 energy(sigma->0) = -845.05487506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.5846799E-05 (-0.8117070E-06)
number of electron 560.0000061 magnetization
augmentation part 41.6969558 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46132.66703910
-Hartree energ DENC = -78128.31303964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77932220
PAW double counting = 82163.17364757 -81766.69387187
entropy T*S EENTRO = 0.02860695
eigenvalues EBANDS = -5204.40419368
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.04531838 eV
energy without entropy = -845.07392534 energy(sigma->0) = -845.05485403
--------------------------------------------------------------------------------------------------------
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 -90.1566 2 -90.2125 3 -89.9857 4 -89.9891 5 -89.8774
6 -90.1961 7 -90.1599 8 -90.0524 9 -90.1601 10 -89.9166
11 -89.9671 12 -90.2470 13 -90.1854 14 -90.0934 15 -90.3059
16 -90.1932 17 -90.9764 18 -90.0048 19 -90.1868 20 -90.1664
21 -90.2278 22 -90.1022 23 -90.0914 24 -90.3584 25 -89.9879
26 -90.3868 27 -90.1640 28 -91.0299 29 -90.6047 30 -90.3414
31 -90.6399 32 -75.5071 33 -76.1284 34 -76.0936 35 -75.6900
36 -76.5203 37 -75.9289 38 -76.0895 39 -75.6592 40 -76.0687
41 -76.0111 42 -76.0736 43 -75.4339 44 -76.0698 45 -76.0573
46 -76.0783 47 -76.4848 48 -75.5329 49 -75.8137 50 -76.0494
51 -75.9290 52 -76.5014 53 -76.0545 54 -76.1037 55 -75.9500
56 -76.0594 57 -76.1191 58 -76.0563 59 -76.1509 60 -76.0046
61 -75.9681 62 -76.3238 63 -75.5388 64 -76.3198 65 -76.0801
66 -76.6733 67 -76.5704 68 -76.2499 69 -76.0563 70 -76.3913
71 -76.0783 72 -76.1500 73 -76.0597 74 -76.3092 75 -76.1471
76 -76.4978 77 -76.1722 78 -76.0449 79 -75.5645 80 -75.9374
81 -76.0412 82 -76.3253 83 -76.5658 84 -76.0760 85 -76.0991
86 -76.7139 87 -76.0593 88 -76.3401 89 -76.0455 90 -76.2537
91 -76.0614 92 -75.8886 93 -76.0804 94 -76.1389 95 -76.1355
96 -76.1774 97 -76.1032 98 -76.1725 99 -75.8578 100 -75.6281
101 -75.9757 102 -38.9950 103 -40.7472 104 -39.0339 105 -40.7202
106 -39.0096 107 -40.7884 108 -39.0431 109 -40.7865 110 -40.1732
111 -40.0702 112 -40.4269 113 -40.0147 114 -39.9273 115 -39.9287
116 -39.8714 117 -39.4824
E-fermi : -1.9884 XC(G=0): -6.1646 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1675 2.00000
2 -21.7420 2.00000
3 -21.5897 2.00000
4 -21.5520 2.00000
5 -21.4967 2.00000
6 -21.4130 2.00000
7 -21.4059 2.00000
8 -21.3761 2.00000
9 -21.3618 2.00000
10 -21.3562 2.00000
11 -21.3513 2.00000
12 -21.2757 2.00000
13 -21.1903 2.00000
14 -21.1657 2.00000
15 -21.0524 2.00000
16 -20.9533 2.00000
17 -20.8937 2.00000
18 -20.8773 2.00000
19 -20.8633 2.00000
20 -20.8515 2.00000
21 -20.8426 2.00000
22 -20.8169 2.00000
23 -20.7723 2.00000
24 -20.6983 2.00000
25 -20.5522 2.00000
26 -20.4695 2.00000
27 -20.4257 2.00000
28 -20.3890 2.00000
29 -20.3734 2.00000
30 -20.3661 2.00000
31 -20.3554 2.00000
32 -20.3341 2.00000
33 -20.2783 2.00000
34 -20.1904 2.00000
35 -20.1759 2.00000
36 -20.1397 2.00000
37 -20.0911 2.00000
38 -20.0656 2.00000
39 -20.0456 2.00000
40 -20.0154 2.00000
41 -19.9641 2.00000
42 -19.9312 2.00000
43 -19.9009 2.00000
44 -19.8637 2.00000
45 -19.8536 2.00000
46 -19.8307 2.00000
47 -19.8256 2.00000
48 -19.7992 2.00000
49 -19.7819 2.00000
50 -19.7726 2.00000
51 -19.7690 2.00000
52 -19.7597 2.00000
53 -19.7545 2.00000
54 -19.7506 2.00000
55 -19.7332 2.00000
56 -19.7228 2.00000
57 -19.7086 2.00000
58 -19.7022 2.00000
59 -19.6984 2.00000
60 -19.6937 2.00000
61 -19.6813 2.00000
62 -19.6712 2.00000
63 -19.6605 2.00000
64 -19.6385 2.00000
65 -19.6300 2.00000
66 -19.6075 2.00000
67 -19.5600 2.00000
68 -19.4597 2.00000
69 -19.2785 2.00000
70 -19.1456 2.00000
71 -11.5801 2.00000
72 -11.1529 2.00000
73 -10.9820 2.00000
74 -10.8918 2.00000
75 -10.8431 2.00000
76 -10.7651 2.00000
77 -10.7594 2.00000
78 -10.7079 2.00000
79 -10.6609 2.00000
80 -10.6408 2.00000
81 -10.3533 2.00000
82 -10.2227 2.00000
83 -10.0355 2.00000
84 -10.0137 2.00000
85 -9.8525 2.00000
86 -9.8123 2.00000
87 -9.7704 2.00000
88 -9.7569 2.00000
89 -9.7140 2.00000
90 -9.6376 2.00000
91 -9.5839 2.00000
92 -9.4390 2.00000
93 -9.2877 2.00000
94 -8.9741 2.00000
95 -8.9604 2.00000
96 -8.8789 2.00000
97 -8.8610 2.00000
98 -8.7953 2.00000
99 -8.7253 2.00000
100 -8.6430 2.00000
101 -8.6250 2.00000
102 -8.5838 2.00000
103 -8.5250 2.00000
104 -8.3126 2.00000
105 -8.2903 2.00000
106 -8.2309 2.00000
107 -8.1298 2.00000
108 -8.0883 2.00000
109 -8.0773 2.00000
110 -8.0543 2.00000
111 -8.0446 2.00000
112 -8.0095 2.00000
113 -7.9611 2.00000
114 -7.9428 2.00000
115 -7.9119 2.00000
116 -7.8954 2.00000
117 -7.8728 2.00000
118 -7.8394 2.00000
119 -7.8299 2.00000
120 -7.7916 2.00000
121 -7.7726 2.00000
122 -7.6928 2.00000
123 -7.6546 2.00000
124 -7.6464 2.00000
125 -7.6301 2.00000
126 -7.6000 2.00000
127 -7.5844 2.00000
128 -7.5546 2.00000
129 -7.5353 2.00000
130 -7.4548 2.00000
131 -7.4310 2.00000
132 -7.4218 2.00000
133 -7.3998 2.00000
134 -7.3477 2.00000
135 -7.2733 2.00000
136 -7.2649 2.00000
137 -7.1560 2.00000
138 -7.1029 2.00000
139 -6.9448 2.00000
140 -6.8431 2.00000
141 -6.6853 2.00000
142 -6.3383 2.00000
143 -5.9871 2.00000
144 -5.8016 2.00000
145 -5.7247 2.00000
146 -5.7194 2.00000
147 -5.6141 2.00000
148 -5.5436 2.00000
149 -5.4932 2.00000
150 -5.4618 2.00000
151 -5.4548 2.00000
152 -5.4454 2.00000
153 -5.4082 2.00000
154 -5.3973 2.00000
155 -5.3759 2.00000
156 -5.3323 2.00000
157 -5.3242 2.00000
158 -5.2770 2.00000
159 -5.2601 2.00000
160 -5.2371 2.00000
161 -5.2092 2.00000
162 -5.1934 2.00000
163 -5.1669 2.00000
164 -5.1569 2.00000
165 -5.1309 2.00000
166 -5.0607 2.00000
167 -5.0526 2.00000
168 -5.0097 2.00000
169 -4.9708 2.00000
170 -4.9532 2.00000
171 -4.9319 2.00000
172 -4.8948 2.00000
173 -4.8844 2.00000
174 -4.8790 2.00000
175 -4.8286 2.00000
176 -4.8136 2.00000
177 -4.7827 2.00000
178 -4.7683 2.00000
179 -4.7255 2.00000
180 -4.7022 2.00000
181 -4.6834 2.00000
182 -4.6766 2.00000
183 -4.6505 2.00000
184 -4.6365 2.00000
185 -4.5994 2.00000
186 -4.5950 2.00000
187 -4.5752 2.00000
188 -4.5649 2.00000
189 -4.5508 2.00000
190 -4.4985 2.00000
191 -4.4899 2.00000
192 -4.4787 2.00000
193 -4.4517 2.00000
194 -4.4067 2.00000
195 -4.3985 2.00000
196 -4.3703 2.00000
197 -4.3579 2.00000
198 -4.3146 2.00000
199 -4.2811 2.00000
200 -4.2579 2.00000
201 -4.2289 2.00000
202 -4.2079 2.00000
203 -4.1941 2.00000
204 -4.1820 2.00000
205 -4.1738 2.00000
206 -4.1608 2.00000
207 -4.1281 2.00000
208 -4.1139 2.00000
209 -4.0697 2.00000
210 -4.0566 2.00000
211 -4.0503 2.00000
212 -4.0056 2.00000
213 -3.9537 2.00000
214 -3.9401 2.00000
215 -3.9254 2.00000
216 -3.8985 2.00000
217 -3.8907 2.00000
218 -3.8476 2.00000
219 -3.8310 2.00000
220 -3.8166 2.00000
221 -3.7839 2.00000
222 -3.7629 2.00000
223 -3.7180 2.00000
224 -3.6985 2.00000
225 -3.6786 2.00000
226 -3.6605 2.00000
227 -3.6372 2.00000
228 -3.6327 2.00000
229 -3.6097 2.00000
230 -3.5878 2.00000
231 -3.5706 2.00000
232 -3.5331 2.00000
233 -3.5135 2.00000
234 -3.4879 2.00000
235 -3.4599 2.00000
236 -3.4523 2.00000
237 -3.4394 2.00000
238 -3.4321 2.00000
239 -3.4239 2.00000
240 -3.3792 2.00000
241 -3.3553 2.00000
242 -3.3367 2.00000
243 -3.3237 2.00000
244 -3.2793 2.00000
245 -3.2450 2.00000
246 -3.2335 2.00000
247 -3.2163 2.00000
248 -3.1961 2.00000
249 -3.1685 2.00000
250 -3.1519 2.00000
251 -3.1329 2.00000
252 -3.1133 2.00000
253 -3.0878 2.00000
254 -3.0681 2.00000
255 -3.0523 2.00000
256 -3.0339 2.00000
257 -3.0197 2.00000
258 -3.0166 2.00000
259 -2.9853 2.00000
260 -2.9649 2.00000
261 -2.9395 2.00000
262 -2.9226 2.00000
263 -2.9133 2.00000
264 -2.8797 2.00000
265 -2.8282 2.00000
266 -2.8126 2.00000
267 -2.7879 2.00000
268 -2.7556 2.00000
269 -2.7393 2.00000
270 -2.7142 2.00000
271 -2.6791 2.00001
272 -2.6232 2.00007
273 -2.6054 2.00012
274 -2.5749 2.00027
275 -2.5316 2.00084
276 -2.5124 2.00133
277 -2.4660 2.00377
278 -2.4584 2.00441
279 -2.2105 2.06623
280 -2.1308 1.92791
281 2.6838 -0.00000
282 3.0729 -0.00000
283 3.6072 0.00000
284 3.9709 0.00000
285 4.3399 0.00000
286 4.3691 0.00000
287 4.4619 0.00000
288 4.5399 0.00000
289 4.6528 0.00000
290 4.7431 0.00000
291 4.9816 0.00000
292 4.9977 0.00000
293 5.0459 0.00000
294 5.0948 0.00000
295 5.2544 0.00000
296 5.2819 0.00000
297 5.3623 0.00000
298 5.4016 0.00000
299 5.4640 0.00000
300 5.5340 0.00000
301 5.5433 0.00000
302 5.6467 0.00000
303 5.7575 0.00000
304 5.8591 0.00000
305 5.8680 0.00000
306 5.8859 0.00000
307 5.9681 0.00000
308 6.0421 0.00000
309 6.0680 0.00000
310 6.1410 0.00000
311 6.1798 0.00000
312 6.2243 0.00000
313 6.2409 0.00000
314 6.3555 0.00000
315 6.3811 0.00000
316 6.4079 0.00000
317 6.4266 0.00000
318 6.4734 0.00000
319 6.5022 0.00000
320 6.5252 0.00000
321 6.5798 0.00000
322 6.6032 0.00000
323 6.6076 0.00000
324 6.6284 0.00000
325 6.6615 0.00000
326 6.6879 0.00000
327 6.7418 0.00000
328 6.7610 0.00000
329 6.8151 0.00000
330 6.8369 0.00000
331 6.8582 0.00000
332 6.9209 0.00000
333 6.9338 0.00000
334 6.9516 0.00000
335 6.9928 0.00000
336 7.0173 0.00000
337 7.0536 0.00000
338 7.0679 0.00000
339 7.1320 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1507 2.00000
2 -21.6798 2.00000
3 -21.6469 2.00000
4 -21.5817 2.00000
5 -21.5089 2.00000
6 -21.4511 2.00000
7 -21.4318 2.00000
8 -21.3428 2.00000
9 -21.3252 2.00000
10 -21.2915 2.00000
11 -21.2743 2.00000
12 -21.2499 2.00000
13 -21.2455 2.00000
14 -21.1946 2.00000
15 -21.1419 2.00000
16 -21.1324 2.00000
17 -21.0028 2.00000
18 -20.9654 2.00000
19 -20.8473 2.00000
20 -20.8076 2.00000
21 -20.7833 2.00000
22 -20.6900 2.00000
23 -20.6457 2.00000
24 -20.5796 2.00000
25 -20.5623 2.00000
26 -20.4896 2.00000
27 -20.4836 2.00000
28 -20.4449 2.00000
29 -20.4183 2.00000
30 -20.3255 2.00000
31 -20.2757 2.00000
32 -20.2566 2.00000
33 -20.2452 2.00000
34 -20.2219 2.00000
35 -20.1741 2.00000
36 -20.1464 2.00000
37 -20.0838 2.00000
38 -20.0676 2.00000
39 -20.0075 2.00000
40 -19.9750 2.00000
41 -19.9561 2.00000
42 -19.9358 2.00000
43 -19.9021 2.00000
44 -19.8858 2.00000
45 -19.8739 2.00000
46 -19.8379 2.00000
47 -19.8181 2.00000
48 -19.8062 2.00000
49 -19.7916 2.00000
50 -19.7828 2.00000
51 -19.7783 2.00000
52 -19.7694 2.00000
53 -19.7609 2.00000
54 -19.7565 2.00000
55 -19.7400 2.00000
56 -19.7336 2.00000
57 -19.7315 2.00000
58 -19.7223 2.00000
59 -19.7046 2.00000
60 -19.6977 2.00000
61 -19.6874 2.00000
62 -19.6783 2.00000
63 -19.6745 2.00000
64 -19.6416 2.00000
65 -19.6268 2.00000
66 -19.6046 2.00000
67 -19.5590 2.00000
68 -19.4606 2.00000
69 -19.2801 2.00000
70 -19.1474 2.00000
71 -11.3530 2.00000
72 -11.2511 2.00000
73 -11.0388 2.00000
74 -10.9616 2.00000
75 -10.8763 2.00000
76 -10.7692 2.00000
77 -10.5988 2.00000
78 -10.5911 2.00000
79 -10.5777 2.00000
80 -10.4717 2.00000
81 -10.4444 2.00000
82 -10.4060 2.00000
83 -10.3547 2.00000
84 -10.1861 2.00000
85 -10.1549 2.00000
86 -9.8610 2.00000
87 -9.8326 2.00000
88 -9.7044 2.00000
89 -9.4789 2.00000
90 -9.3595 2.00000
91 -9.2264 2.00000
92 -9.2030 2.00000
93 -9.0828 2.00000
94 -9.0662 2.00000
95 -9.0406 2.00000
96 -9.0039 2.00000
97 -8.9713 2.00000
98 -8.9160 2.00000
99 -8.8335 2.00000
100 -8.7769 2.00000
101 -8.7278 2.00000
102 -8.5558 2.00000
103 -8.4252 2.00000
104 -8.3784 2.00000
105 -8.2973 2.00000
106 -8.2137 2.00000
107 -8.1867 2.00000
108 -8.0910 2.00000
109 -8.0845 2.00000
110 -8.0635 2.00000
111 -8.0196 2.00000
112 -7.9928 2.00000
113 -7.9442 2.00000
114 -7.9233 2.00000
115 -7.9054 2.00000
116 -7.8883 2.00000
117 -7.8518 2.00000
118 -7.8156 2.00000
119 -7.8059 2.00000
120 -7.7736 2.00000
121 -7.7251 2.00000
122 -7.6867 2.00000
123 -7.6507 2.00000
124 -7.6468 2.00000
125 -7.6210 2.00000
126 -7.5673 2.00000
127 -7.5534 2.00000
128 -7.5420 2.00000
129 -7.5301 2.00000
130 -7.4750 2.00000
131 -7.4513 2.00000
132 -7.4166 2.00000
133 -7.4033 2.00000
134 -7.3774 2.00000
135 -7.3219 2.00000
136 -7.2965 2.00000
137 -7.2393 2.00000
138 -7.1115 2.00000
139 -6.9335 2.00000
140 -6.8040 2.00000
141 -6.6658 2.00000
142 -6.3839 2.00000
143 -5.9099 2.00000
144 -5.7795 2.00000
145 -5.7492 2.00000
146 -5.7330 2.00000
147 -5.6175 2.00000
148 -5.5829 2.00000
149 -5.5131 2.00000
150 -5.4716 2.00000
151 -5.4520 2.00000
152 -5.4414 2.00000
153 -5.4161 2.00000
154 -5.3999 2.00000
155 -5.3288 2.00000
156 -5.3003 2.00000
157 -5.2591 2.00000
158 -5.2423 2.00000
159 -5.2357 2.00000
160 -5.2157 2.00000
161 -5.2031 2.00000
162 -5.1743 2.00000
163 -5.1417 2.00000
164 -5.1114 2.00000
165 -5.0912 2.00000
166 -5.0744 2.00000
167 -5.0418 2.00000
168 -5.0322 2.00000
169 -5.0058 2.00000
170 -4.9951 2.00000
171 -4.9783 2.00000
172 -4.9452 2.00000
173 -4.9334 2.00000
174 -4.8855 2.00000
175 -4.8606 2.00000
176 -4.8352 2.00000
177 -4.8163 2.00000
178 -4.7799 2.00000
179 -4.7611 2.00000
180 -4.7161 2.00000
181 -4.7066 2.00000
182 -4.6874 2.00000
183 -4.6457 2.00000
184 -4.6413 2.00000
185 -4.6216 2.00000
186 -4.5985 2.00000
187 -4.5689 2.00000
188 -4.5431 2.00000
189 -4.5132 2.00000
190 -4.5023 2.00000
191 -4.4784 2.00000
192 -4.4480 2.00000
193 -4.4112 2.00000
194 -4.3797 2.00000
195 -4.3716 2.00000
196 -4.3362 2.00000
197 -4.3229 2.00000
198 -4.3100 2.00000
199 -4.2472 2.00000
200 -4.2291 2.00000
201 -4.2186 2.00000
202 -4.2069 2.00000
203 -4.1905 2.00000
204 -4.1701 2.00000
205 -4.1334 2.00000
206 -4.1016 2.00000
207 -4.0904 2.00000
208 -4.0751 2.00000
209 -4.0525 2.00000
210 -4.0404 2.00000
211 -4.0296 2.00000
212 -4.0119 2.00000
213 -3.9901 2.00000
214 -3.9619 2.00000
215 -3.9331 2.00000
216 -3.9257 2.00000
217 -3.8753 2.00000
218 -3.8632 2.00000
219 -3.8476 2.00000
220 -3.8373 2.00000
221 -3.8165 2.00000
222 -3.7981 2.00000
223 -3.7774 2.00000
224 -3.7587 2.00000
225 -3.7104 2.00000
226 -3.6865 2.00000
227 -3.6666 2.00000
228 -3.6484 2.00000
229 -3.6283 2.00000
230 -3.5986 2.00000
231 -3.5866 2.00000
232 -3.5563 2.00000
233 -3.5308 2.00000
234 -3.5040 2.00000
235 -3.4976 2.00000
236 -3.4847 2.00000
237 -3.4493 2.00000
238 -3.4422 2.00000
239 -3.4317 2.00000
240 -3.3700 2.00000
241 -3.3392 2.00000
242 -3.3326 2.00000
243 -3.3091 2.00000
244 -3.2376 2.00000
245 -3.2303 2.00000
246 -3.2212 2.00000
247 -3.1936 2.00000
248 -3.1595 2.00000
249 -3.1458 2.00000
250 -3.1357 2.00000
251 -3.1095 2.00000
252 -3.0967 2.00000
253 -3.0841 2.00000
254 -3.0626 2.00000
255 -3.0594 2.00000
256 -3.0254 2.00000
257 -3.0101 2.00000
258 -2.9975 2.00000
259 -2.9819 2.00000
260 -2.9660 2.00000
261 -2.9344 2.00000
262 -2.9049 2.00000
263 -2.8930 2.00000
264 -2.8730 2.00000
265 -2.8184 2.00000
266 -2.8027 2.00000
267 -2.7903 2.00000
268 -2.7783 2.00000
269 -2.7483 2.00000
270 -2.6833 2.00001
271 -2.6711 2.00002
272 -2.6640 2.00002
273 -2.6100 2.00010
274 -2.5767 2.00026
275 -2.5636 2.00037
276 -2.5365 2.00074
277 -2.5052 2.00158
278 -2.4738 2.00319
279 -2.2149 2.06794
280 -2.1282 1.91881
281 2.9758 -0.00000
282 3.4842 0.00000
283 3.5744 0.00000
284 3.6941 0.00000
285 4.0320 0.00000
286 4.1997 0.00000
287 4.4434 0.00000
288 4.5778 0.00000
289 4.6535 0.00000
290 4.6959 0.00000
291 4.7884 0.00000
292 4.8579 0.00000
293 4.8739 0.00000
294 5.0728 0.00000
295 5.1542 0.00000
296 5.2825 0.00000
297 5.4089 0.00000
298 5.4952 0.00000
299 5.5662 0.00000
300 5.5987 0.00000
301 5.6664 0.00000
302 5.7524 0.00000
303 5.7629 0.00000
304 5.8325 0.00000
305 5.9118 0.00000
306 5.9582 0.00000
307 6.0552 0.00000
308 6.0675 0.00000
309 6.0886 0.00000
310 6.1187 0.00000
311 6.1583 0.00000
312 6.2133 0.00000
313 6.2808 0.00000
314 6.3045 0.00000
315 6.3605 0.00000
316 6.4289 0.00000
317 6.4460 0.00000
318 6.4938 0.00000
319 6.5091 0.00000
320 6.5164 0.00000
321 6.5897 0.00000
322 6.5934 0.00000
323 6.6543 0.00000
324 6.6928 0.00000
325 6.7530 0.00000
326 6.7719 0.00000
327 6.8106 0.00000
328 6.8118 0.00000
329 6.8181 0.00000
330 6.8554 0.00000
331 6.8729 0.00000
332 6.9043 0.00000
333 6.9195 0.00000
334 6.9334 0.00000
335 6.9738 0.00000
336 6.9797 0.00000
337 7.0038 0.00000
338 7.0659 0.00000
339 7.1096 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.1541 2.00000
2 -21.6715 2.00000
3 -21.6248 2.00000
4 -21.5715 2.00000
5 -21.5242 2.00000
6 -21.4666 2.00000
7 -21.4573 2.00000
8 -21.3128 2.00000
9 -21.2904 2.00000
10 -21.2827 2.00000
11 -21.2698 2.00000
12 -21.2450 2.00000
13 -21.2276 2.00000
14 -21.2144 2.00000
15 -21.2019 2.00000
16 -21.1693 2.00000
17 -21.0397 2.00000
18 -20.9203 2.00000
19 -20.8771 2.00000
20 -20.8110 2.00000
21 -20.7387 2.00000
22 -20.6650 2.00000
23 -20.6180 2.00000
24 -20.5545 2.00000
25 -20.5264 2.00000
26 -20.5133 2.00000
27 -20.4857 2.00000
28 -20.4815 2.00000
29 -20.4030 2.00000
30 -20.3552 2.00000
31 -20.3102 2.00000
32 -20.2756 2.00000
33 -20.2656 2.00000
34 -20.2490 2.00000
35 -20.2088 2.00000
36 -20.1244 2.00000
37 -20.0561 2.00000
38 -20.0227 2.00000
39 -20.0218 2.00000
40 -19.9746 2.00000
41 -19.9575 2.00000
42 -19.9250 2.00000
43 -19.9034 2.00000
44 -19.8765 2.00000
45 -19.8506 2.00000
46 -19.8372 2.00000
47 -19.8154 2.00000
48 -19.8031 2.00000
49 -19.7907 2.00000
50 -19.7856 2.00000
51 -19.7734 2.00000
52 -19.7586 2.00000
53 -19.7557 2.00000
54 -19.7540 2.00000
55 -19.7396 2.00000
56 -19.7259 2.00000
57 -19.7147 2.00000
58 -19.6973 2.00000
59 -19.6906 2.00000
60 -19.6865 2.00000
61 -19.6780 2.00000
62 -19.6707 2.00000
63 -19.6682 2.00000
64 -19.6509 2.00000
65 -19.6447 2.00000
66 -19.6209 2.00000
67 -19.5984 2.00000
68 -19.5260 2.00000
69 -19.2686 2.00000
70 -19.1448 2.00000
71 -11.3782 2.00000
72 -11.3064 2.00000
73 -11.0944 2.00000
74 -10.9689 2.00000
75 -10.8239 2.00000
76 -10.6683 2.00000
77 -10.6208 2.00000
78 -10.4945 2.00000
79 -10.4823 2.00000
80 -10.4648 2.00000
81 -10.4274 2.00000
82 -10.4076 2.00000
83 -10.3691 2.00000
84 -10.3340 2.00000
85 -9.9967 2.00000
86 -9.9815 2.00000
87 -9.9560 2.00000
88 -9.6550 2.00000
89 -9.6350 2.00000
90 -9.1840 2.00000
91 -9.1704 2.00000
92 -9.1402 2.00000
93 -9.1154 2.00000
94 -9.0881 2.00000
95 -9.0549 2.00000
96 -9.0243 2.00000
97 -9.0030 2.00000
98 -8.9095 2.00000
99 -8.7583 2.00000
100 -8.6772 2.00000
101 -8.5344 2.00000
102 -8.5138 2.00000
103 -8.4737 2.00000
104 -8.4424 2.00000
105 -8.3822 2.00000
106 -8.2993 2.00000
107 -8.2715 2.00000
108 -8.2055 2.00000
109 -8.1814 2.00000
110 -8.0595 2.00000
111 -8.0260 2.00000
112 -8.0096 2.00000
113 -7.9993 2.00000
114 -7.9151 2.00000
115 -7.8912 2.00000
116 -7.8638 2.00000
117 -7.8528 2.00000
118 -7.8011 2.00000
119 -7.7856 2.00000
120 -7.7658 2.00000
121 -7.7268 2.00000
122 -7.6905 2.00000
123 -7.6602 2.00000
124 -7.6217 2.00000
125 -7.5869 2.00000
126 -7.5862 2.00000
127 -7.5741 2.00000
128 -7.5306 2.00000
129 -7.5047 2.00000
130 -7.4853 2.00000
131 -7.4741 2.00000
132 -7.4490 2.00000
133 -7.3785 2.00000
134 -7.3703 2.00000
135 -7.3439 2.00000
136 -7.3348 2.00000
137 -7.1693 2.00000
138 -7.0710 2.00000
139 -6.9224 2.00000
140 -6.8834 2.00000
141 -6.6967 2.00000
142 -6.3315 2.00000
143 -5.9380 2.00000
144 -5.7399 2.00000
145 -5.6672 2.00000
146 -5.5679 2.00000
147 -5.5637 2.00000
148 -5.5402 2.00000
149 -5.5068 2.00000
150 -5.4908 2.00000
151 -5.4705 2.00000
152 -5.4359 2.00000
153 -5.4237 2.00000
154 -5.3998 2.00000
155 -5.3721 2.00000
156 -5.3529 2.00000
157 -5.3329 2.00000
158 -5.3068 2.00000
159 -5.2599 2.00000
160 -5.1893 2.00000
161 -5.1814 2.00000
162 -5.1395 2.00000
163 -5.1150 2.00000
164 -5.1030 2.00000
165 -5.0840 2.00000
166 -5.0510 2.00000
167 -5.0425 2.00000
168 -5.0086 2.00000
169 -4.9836 2.00000
170 -4.9740 2.00000
171 -4.9499 2.00000
172 -4.9257 2.00000
173 -4.9229 2.00000
174 -4.8603 2.00000
175 -4.8495 2.00000
176 -4.8261 2.00000
177 -4.8019 2.00000
178 -4.7778 2.00000
179 -4.7739 2.00000
180 -4.7511 2.00000
181 -4.7091 2.00000
182 -4.6888 2.00000
183 -4.6827 2.00000
184 -4.6755 2.00000
185 -4.6587 2.00000
186 -4.6182 2.00000
187 -4.6021 2.00000
188 -4.5817 2.00000
189 -4.5441 2.00000
190 -4.5059 2.00000
191 -4.4877 2.00000
192 -4.4674 2.00000
193 -4.4540 2.00000
194 -4.4282 2.00000
195 -4.3915 2.00000
196 -4.3654 2.00000
197 -4.3529 2.00000
198 -4.3317 2.00000
199 -4.2413 2.00000
200 -4.2124 2.00000
201 -4.2079 2.00000
202 -4.1775 2.00000
203 -4.1616 2.00000
204 -4.1396 2.00000
205 -4.1296 2.00000
206 -4.1138 2.00000
207 -4.0868 2.00000
208 -4.0565 2.00000
209 -4.0468 2.00000
210 -4.0394 2.00000
211 -4.0197 2.00000
212 -3.9885 2.00000
213 -3.9776 2.00000
214 -3.9566 2.00000
215 -3.9422 2.00000
216 -3.9122 2.00000
217 -3.8762 2.00000
218 -3.8645 2.00000
219 -3.8538 2.00000
220 -3.8471 2.00000
221 -3.8240 2.00000
222 -3.8015 2.00000
223 -3.7511 2.00000
224 -3.7295 2.00000
225 -3.7268 2.00000
226 -3.6918 2.00000
227 -3.6868 2.00000
228 -3.6456 2.00000
229 -3.6078 2.00000
230 -3.6047 2.00000
231 -3.5624 2.00000
232 -3.5276 2.00000
233 -3.5207 2.00000
234 -3.5070 2.00000
235 -3.4520 2.00000
236 -3.4391 2.00000
237 -3.4299 2.00000
238 -3.4048 2.00000
239 -3.3907 2.00000
240 -3.3528 2.00000
241 -3.3241 2.00000
242 -3.2769 2.00000
243 -3.2697 2.00000
244 -3.2657 2.00000
245 -3.2460 2.00000
246 -3.2169 2.00000
247 -3.2151 2.00000
248 -3.1965 2.00000
249 -3.1808 2.00000
250 -3.1550 2.00000
251 -3.1324 2.00000
252 -3.1235 2.00000
253 -3.1019 2.00000
254 -3.0870 2.00000
255 -3.0685 2.00000
256 -3.0588 2.00000
257 -3.0264 2.00000
258 -3.0009 2.00000
259 -2.9687 2.00000
260 -2.9559 2.00000
261 -2.9396 2.00000
262 -2.9306 2.00000
263 -2.9015 2.00000
264 -2.8753 2.00000
265 -2.8645 2.00000
266 -2.8473 2.00000
267 -2.7811 2.00000
268 -2.7692 2.00000
269 -2.7027 2.00001
270 -2.6944 2.00001
271 -2.6817 2.00001
272 -2.6583 2.00002
273 -2.6324 2.00005
274 -2.5848 2.00021
275 -2.5565 2.00044
276 -2.5046 2.00160
277 -2.4850 2.00250
278 -2.4697 2.00349
279 -2.2372 2.07081
280 -2.1310 1.92864
281 3.1779 -0.00000
282 3.3288 -0.00000
283 3.5506 0.00000
284 3.5725 0.00000
285 4.0538 0.00000
286 4.1850 0.00000
287 4.3741 0.00000
288 4.5798 0.00000
289 4.6511 0.00000
290 4.6816 0.00000
291 4.7088 0.00000
292 4.8345 0.00000
293 4.9708 0.00000
294 5.1567 0.00000
295 5.3147 0.00000
296 5.3431 0.00000
297 5.4118 0.00000
298 5.5569 0.00000
299 5.5712 0.00000
300 5.6140 0.00000
301 5.6543 0.00000
302 5.7500 0.00000
303 5.7604 0.00000
304 5.7821 0.00000
305 5.8434 0.00000
306 5.8576 0.00000
307 5.9386 0.00000
308 6.0205 0.00000
309 6.1501 0.00000
310 6.1628 0.00000
311 6.2095 0.00000
312 6.2268 0.00000
313 6.2679 0.00000
314 6.2929 0.00000
315 6.3916 0.00000
316 6.4281 0.00000
317 6.4427 0.00000
318 6.4648 0.00000
319 6.4809 0.00000
320 6.5210 0.00000
321 6.5460 0.00000
322 6.5907 0.00000
323 6.6098 0.00000
324 6.6410 0.00000
325 6.6850 0.00000
326 6.7184 0.00000
327 6.7484 0.00000
328 6.8040 0.00000
329 6.8322 0.00000
330 6.8739 0.00000
331 6.8881 0.00000
332 6.9327 0.00000
333 6.9447 0.00000
334 6.9739 0.00000
335 7.0352 0.00000
336 7.0463 0.00000
337 7.0832 0.00000
338 7.1009 0.00000
339 7.1347 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.1389 2.00000
2 -21.6260 2.00000
3 -21.5744 2.00000
4 -21.5425 2.00000
5 -21.5110 2.00000
6 -21.4832 2.00000
7 -21.4735 2.00000
8 -21.4322 2.00000
9 -21.4159 2.00000
10 -21.3895 2.00000
11 -21.3052 2.00000
12 -21.2680 2.00000
13 -21.2101 2.00000
14 -21.1707 2.00000
15 -21.1004 2.00000
16 -21.0754 2.00000
17 -20.9656 2.00000
18 -20.9452 2.00000
19 -20.8998 2.00000
20 -20.8136 2.00000
21 -20.7775 2.00000
22 -20.7319 2.00000
23 -20.6762 2.00000
24 -20.5831 2.00000
25 -20.5517 2.00000
26 -20.5259 2.00000
27 -20.4213 2.00000
28 -20.3837 2.00000
29 -20.3591 2.00000
30 -20.3254 2.00000
31 -20.2827 2.00000
32 -20.2390 2.00000
33 -20.2080 2.00000
34 -20.1438 2.00000
35 -20.1291 2.00000
36 -20.1067 2.00000
37 -20.0835 2.00000
38 -20.0627 2.00000
39 -20.0530 2.00000
40 -20.0290 2.00000
41 -19.9906 2.00000
42 -19.9427 2.00000
43 -19.9083 2.00000
44 -19.8866 2.00000
45 -19.8577 2.00000
46 -19.8304 2.00000
47 -19.8141 2.00000
48 -19.8031 2.00000
49 -19.7916 2.00000
50 -19.7822 2.00000
51 -19.7768 2.00000
52 -19.7713 2.00000
53 -19.7678 2.00000
54 -19.7487 2.00000
55 -19.7366 2.00000
56 -19.7317 2.00000
57 -19.7263 2.00000
58 -19.7193 2.00000
59 -19.7115 2.00000
60 -19.6966 2.00000
61 -19.6918 2.00000
62 -19.6830 2.00000
63 -19.6684 2.00000
64 -19.6592 2.00000
65 -19.6402 2.00000
66 -19.6183 2.00000
67 -19.5958 2.00000
68 -19.5258 2.00000
69 -19.2704 2.00000
70 -19.1458 2.00000
71 -11.2009 2.00000
72 -11.0768 2.00000
73 -11.0182 2.00000
74 -10.9921 2.00000
75 -10.9537 2.00000
76 -10.8299 2.00000
77 -10.7524 2.00000
78 -10.6617 2.00000
79 -10.6070 2.00000
80 -10.5862 2.00000
81 -10.4997 2.00000
82 -10.3542 2.00000
83 -10.2445 2.00000
84 -10.1808 2.00000
85 -10.0698 2.00000
86 -9.8422 2.00000
87 -9.7624 2.00000
88 -9.6727 2.00000
89 -9.5982 2.00000
90 -9.3817 2.00000
91 -9.3256 2.00000
92 -9.2434 2.00000
93 -9.1146 2.00000
94 -9.0340 2.00000
95 -8.9802 2.00000
96 -8.9557 2.00000
97 -8.8529 2.00000
98 -8.7837 2.00000
99 -8.6773 2.00000
100 -8.6605 2.00000
101 -8.6166 2.00000
102 -8.5636 2.00000
103 -8.5061 2.00000
104 -8.4823 2.00000
105 -8.4043 2.00000
106 -8.3774 2.00000
107 -8.3565 2.00000
108 -8.2881 2.00000
109 -8.2212 2.00000
110 -8.0781 2.00000
111 -7.9774 2.00000
112 -7.9720 2.00000
113 -7.9611 2.00000
114 -7.8921 2.00000
115 -7.8488 2.00000
116 -7.8235 2.00000
117 -7.7936 2.00000
118 -7.7809 2.00000
119 -7.7513 2.00000
120 -7.7271 2.00000
121 -7.7103 2.00000
122 -7.6913 2.00000
123 -7.6532 2.00000
124 -7.6493 2.00000
125 -7.6200 2.00000
126 -7.6111 2.00000
127 -7.5822 2.00000
128 -7.5424 2.00000
129 -7.5326 2.00000
130 -7.4992 2.00000
131 -7.4673 2.00000
132 -7.4445 2.00000
133 -7.3953 2.00000
134 -7.3794 2.00000
135 -7.3568 2.00000
136 -7.3390 2.00000
137 -7.2476 2.00000
138 -7.0673 2.00000
139 -6.9130 2.00000
140 -6.8355 2.00000
141 -6.6886 2.00000
142 -6.3813 2.00000
143 -5.8564 2.00000
144 -5.7298 2.00000
145 -5.6307 2.00000
146 -5.6181 2.00000
147 -5.6005 2.00000
148 -5.5512 2.00000
149 -5.5349 2.00000
150 -5.4926 2.00000
151 -5.4392 2.00000
152 -5.4126 2.00000
153 -5.3869 2.00000
154 -5.3650 2.00000
155 -5.3435 2.00000
156 -5.3327 2.00000
157 -5.3121 2.00000
158 -5.2540 2.00000
159 -5.2212 2.00000
160 -5.2128 2.00000
161 -5.2074 2.00000
162 -5.1623 2.00000
163 -5.1406 2.00000
164 -5.1259 2.00000
165 -5.1019 2.00000
166 -5.0910 2.00000
167 -5.0632 2.00000
168 -5.0521 2.00000
169 -5.0050 2.00000
170 -4.9966 2.00000
171 -4.9447 2.00000
172 -4.9219 2.00000
173 -4.8914 2.00000
174 -4.8639 2.00000
175 -4.8551 2.00000
176 -4.8225 2.00000
177 -4.8015 2.00000
178 -4.7971 2.00000
179 -4.7694 2.00000
180 -4.7577 2.00000
181 -4.7190 2.00000
182 -4.7094 2.00000
183 -4.6810 2.00000
184 -4.6783 2.00000
185 -4.6500 2.00000
186 -4.6178 2.00000
187 -4.5926 2.00000
188 -4.5699 2.00000
189 -4.5632 2.00000
190 -4.5296 2.00000
191 -4.4930 2.00000
192 -4.4763 2.00000
193 -4.4529 2.00000
194 -4.4167 2.00000
195 -4.3334 2.00000
196 -4.3074 2.00000
197 -4.2936 2.00000
198 -4.2544 2.00000
199 -4.2384 2.00000
200 -4.2289 2.00000
201 -4.1810 2.00000
202 -4.1665 2.00000
203 -4.1526 2.00000
204 -4.1239 2.00000
205 -4.1116 2.00000
206 -4.0827 2.00000
207 -4.0679 2.00000
208 -4.0644 2.00000
209 -4.0350 2.00000
210 -4.0272 2.00000
211 -4.0017 2.00000
212 -3.9939 2.00000
213 -3.9725 2.00000
214 -3.9425 2.00000
215 -3.9311 2.00000
216 -3.9078 2.00000
217 -3.9054 2.00000
218 -3.8596 2.00000
219 -3.8455 2.00000
220 -3.8399 2.00000
221 -3.8263 2.00000
222 -3.7982 2.00000
223 -3.7798 2.00000
224 -3.7629 2.00000
225 -3.7489 2.00000
226 -3.7388 2.00000
227 -3.7093 2.00000
228 -3.7015 2.00000
229 -3.6803 2.00000
230 -3.6462 2.00000
231 -3.6101 2.00000
232 -3.5819 2.00000
233 -3.5571 2.00000
234 -3.5001 2.00000
235 -3.4675 2.00000
236 -3.4603 2.00000
237 -3.4344 2.00000
238 -3.4063 2.00000
239 -3.3718 2.00000
240 -3.3523 2.00000
241 -3.3421 2.00000
242 -3.3359 2.00000
243 -3.2973 2.00000
244 -3.2478 2.00000
245 -3.2432 2.00000
246 -3.2224 2.00000
247 -3.2118 2.00000
248 -3.1691 2.00000
249 -3.1337 2.00000
250 -3.1140 2.00000
251 -3.0896 2.00000
252 -3.0689 2.00000
253 -3.0646 2.00000
254 -3.0421 2.00000
255 -3.0404 2.00000
256 -3.0219 2.00000
257 -3.0083 2.00000
258 -2.9896 2.00000
259 -2.9822 2.00000
260 -2.9627 2.00000
261 -2.9533 2.00000
262 -2.9323 2.00000
263 -2.8932 2.00000
264 -2.8853 2.00000
265 -2.8404 2.00000
266 -2.8093 2.00000
267 -2.7951 2.00000
268 -2.7770 2.00000
269 -2.7485 2.00000
270 -2.7132 2.00000
271 -2.6541 2.00003
272 -2.6425 2.00004
273 -2.6191 2.00008
274 -2.6030 2.00012
275 -2.5722 2.00029
276 -2.5582 2.00042
277 -2.5391 2.00069
278 -2.4861 2.00244
279 -2.2402 2.07057
280 -2.1284 1.91951
281 3.3857 0.00000
282 3.5933 0.00000
283 3.8835 0.00000
284 3.9480 0.00000
285 3.9858 0.00000
286 4.0065 0.00000
287 4.0306 0.00000
288 4.2966 0.00000
289 4.4872 0.00000
290 4.5676 0.00000
291 4.6853 0.00000
292 4.7429 0.00000
293 4.7872 0.00000
294 4.9613 0.00000
295 5.0701 0.00000
296 5.2170 0.00000
297 5.2788 0.00000
298 5.3454 0.00000
299 5.4075 0.00000
300 5.4964 0.00000
301 5.5746 0.00000
302 5.7157 0.00000
303 5.8040 0.00000
304 5.8731 0.00000
305 5.9607 0.00000
306 6.1003 0.00000
307 6.1166 0.00000
308 6.1783 0.00000
309 6.2249 0.00000
310 6.2550 0.00000
311 6.3536 0.00000
312 6.3860 0.00000
313 6.4011 0.00000
314 6.4486 0.00000
315 6.4753 0.00000
316 6.4930 0.00000
317 6.5215 0.00000
318 6.5547 0.00000
319 6.5692 0.00000
320 6.6016 0.00000
321 6.6266 0.00000
322 6.6628 0.00000
323 6.6902 0.00000
324 6.7549 0.00000
325 6.7724 0.00000
326 6.7863 0.00000
327 6.8191 0.00000
328 6.8404 0.00000
329 6.8798 0.00000
330 6.8957 0.00000
331 6.9411 0.00000
332 6.9493 0.00000
333 6.9657 0.00000
334 6.9830 0.00000
335 7.0008 0.00000
336 7.0318 0.00000
337 7.0782 0.00000
338 7.0947 0.00000
339 7.1424 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.192 26.781 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.781 37.377 -0.003 -0.002 -0.002 -0.005 -0.003 -0.003
-0.002 -0.003 4.281 -0.000 0.000 7.983 -0.000 0.000
-0.001 -0.002 -0.000 4.280 -0.000 -0.000 7.983 -0.000
-0.001 -0.002 0.000 -0.000 4.280 0.000 -0.000 7.983
-0.004 -0.005 7.983 -0.000 0.000 14.898 -0.001 0.000
-0.002 -0.003 -0.000 7.983 -0.000 -0.001 14.897 -0.001
-0.002 -0.003 0.000 -0.000 7.983 0.000 -0.001 14.898
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.197 0.005 0.075 -0.081 -0.004 -0.033
-7.077 3.881 -0.116 -0.002 -0.042 0.046 0.002 0.019
0.197 -0.116 5.979 0.059 -0.119 -1.968 -0.015 0.046
0.005 -0.002 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.075 -0.042 -0.119 0.021 5.976 0.046 -0.009 -1.965
-0.081 0.046 -1.968 -0.015 0.046 0.667 0.005 -0.018
-0.004 0.002 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57632.66734 57516.55422-69016.74306 -33.33968 360.12058 -89.83318
Hartree 67712.58118 67338.15322-56892.28017 18.37810 393.16152 -51.21369
E(xc) -2610.66737 -2609.25831 -2610.13510 0.70083 -0.14143 -0.23928
Local ************************118015.11086 33.59292 -769.90330 111.98402
n-local -802.40094 -795.68978 -782.83362 -10.25640 -3.85561 0.13826
augment 336.35891 332.15489 329.67471 0.09760 1.40992 1.81532
Kinetic 10540.61078 10475.23548 10429.96559 0.53124 21.42486 25.15216
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.0692284 -25.0405159 -43.6436091 9.7046213 2.2165206 -2.1963981
in kB -14.4546939 -18.0352222 -31.4339444 6.9896723 1.5964304 -1.5819373
external PRESSURE = -21.3079535 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
-----------------------------------------------------------------------------------------------
0.463E+01 0.109E+02 0.738E+02 -.416E+01 -.100E+02 -.735E+02 -.446E+00 -.758E+00 -.109E+00 -.140E-01 -.342E-01 -.792E-01
0.232E+01 0.776E+01 0.232E+03 -.248E+01 -.753E+01 -.231E+03 0.865E-01 -.264E+00 -.390E+00 0.860E-02 -.809E-02 -.698E-01
0.438E+02 0.570E+02 -.457E+03 -.436E+02 -.578E+02 0.456E+03 -.293E+00 0.955E+00 0.179E+00 0.477E-01 -.943E-01 0.313E+00
0.230E+01 -.918E+01 0.508E+03 -.263E+01 0.118E+02 -.509E+03 0.319E+00 -.268E+01 0.140E+01 0.271E-02 -.698E-03 -.824E-01
0.168E+02 -.129E+01 -.766E+02 -.138E+02 0.241E+01 0.775E+02 -.264E+01 -.605E+00 -.984E+00 -.128E+00 -.218E-01 -.105E+00
0.817E+01 0.268E+00 0.375E+03 -.799E+01 -.987E-01 -.376E+03 -.194E+00 -.160E+00 0.215E+00 0.442E-02 0.694E-03 -.712E-01
-.809E+01 0.290E+01 -.215E+03 0.133E+01 -.890E+00 0.216E+03 0.631E+01 -.244E+01 -.119E+01 0.191E+00 0.125E+00 0.129E+00
-.279E+00 0.686E-01 0.748E+02 0.132E+00 -.332E+00 -.743E+02 0.183E-01 -.220E-01 -.460E-01 0.799E-02 0.504E-01 -.888E-01
-.305E+00 0.566E+01 0.228E+03 0.178E+00 -.531E+01 -.227E+03 0.886E-01 -.354E+00 -.326E+00 0.135E-01 0.797E-02 -.673E-01
0.281E+02 -.699E+02 -.457E+03 -.299E+02 0.682E+02 0.454E+03 0.182E+01 0.156E+01 0.214E+01 0.797E-01 0.304E-01 0.282E+00
0.308E+01 -.145E+02 0.510E+03 -.333E+01 0.171E+02 -.511E+03 0.239E+00 -.262E+01 0.153E+01 0.510E-02 -.397E-02 -.808E-01
0.106E+02 0.335E+01 -.102E+03 -.998E+01 -.371E+01 0.102E+03 -.276E+00 0.228E+00 0.714E+00 -.275E-01 -.961E-02 0.961E-02
0.664E+01 -.218E+01 0.374E+03 -.658E+01 0.217E+01 -.374E+03 -.742E-01 -.260E-01 0.308E+00 0.318E-02 -.220E-03 -.653E-01
0.419E+01 0.205E+02 -.268E+03 -.343E+01 -.191E+02 0.270E+03 -.756E+00 -.130E+01 -.153E+01 0.264E-01 -.620E-01 0.757E-01
-.384E+01 -.169E+01 0.816E+02 0.389E+01 0.127E+01 -.818E+02 -.389E-01 0.398E+00 0.184E+00 0.147E-01 -.998E-02 -.449E-01
-.648E+01 0.635E+01 0.227E+03 0.650E+01 -.604E+01 -.227E+03 0.700E-01 -.320E+00 0.162E+00 -.907E-02 -.556E-02 -.592E-01
-.445E+02 0.899E+02 -.493E+03 0.417E+02 -.856E+02 0.490E+03 0.285E+01 -.417E+01 0.238E+01 -.404E-01 0.150E-01 0.184E+00
-.584E+01 -.438E+01 0.511E+03 0.545E+01 0.714E+01 -.513E+03 0.437E+00 -.279E+01 0.150E+01 0.130E-02 -.375E-03 -.812E-01
0.103E+01 -.165E+02 -.645E+02 -.185E+01 0.176E+02 0.643E+02 0.502E+00 -.321E+00 0.130E+00 0.548E-01 0.290E-01 0.579E-02
-.127E+01 0.689E+00 0.381E+03 0.132E+01 -.679E+00 -.381E+03 -.149E-01 0.323E-01 -.410E+00 -.645E-02 -.688E-03 -.684E-01
-.946E+01 -.228E+02 -.228E+03 0.124E+02 0.225E+02 0.226E+03 -.300E+01 0.311E+00 0.154E+01 -.694E-01 0.241E-01 0.132E+00
-.281E+01 -.843E+01 0.751E+02 0.262E+01 0.745E+01 -.746E+02 0.125E+00 0.905E+00 -.284E+00 0.488E-02 0.978E-02 -.305E-01
0.562E-02 0.454E+01 0.233E+03 0.402E+00 -.431E+01 -.233E+03 -.314E+00 -.198E+00 0.171E+00 -.188E-01 0.699E-02 -.670E-01
-.380E+02 -.717E+02 -.466E+03 0.336E+02 0.733E+02 0.470E+03 0.487E+01 -.150E+01 -.458E+01 -.886E-01 -.725E-01 0.270E+00
-.658E+01 -.677E+01 0.512E+03 0.605E+01 0.956E+01 -.514E+03 0.577E+00 -.278E+01 0.152E+01 0.745E-03 -.325E-02 -.808E-01
-.385E+01 0.361E+01 -.103E+03 0.275E+01 -.508E+01 0.101E+03 0.145E+01 0.843E+00 0.243E+01 0.301E-01 -.250E-01 0.888E-02
-.266E+01 -.644E+01 0.385E+03 0.246E+01 0.607E+01 -.385E+03 0.215E+00 0.379E+00 -.149E+00 -.631E-02 -.381E-03 -.633E-01
-.249E+02 0.175E+02 -.281E+03 0.223E+02 -.178E+02 0.280E+03 0.265E+01 0.437E+00 0.909E+00 -.286E-01 -.226E-01 0.105E+00
-.267E+02 0.228E+02 -.553E+03 0.302E+02 -.225E+02 0.550E+03 -.349E+01 -.432E+00 0.258E+01 -.109E+00 0.583E-01 0.252E+00
-.143E+02 0.675E+02 -.576E+03 0.107E+02 -.664E+02 0.572E+03 0.343E+01 -.123E+01 0.340E+01 0.826E-01 0.115E+00 0.325E+00
0.322E+02 -.339E+02 -.580E+03 -.246E+02 0.305E+02 0.575E+03 -.787E+01 0.353E+01 0.483E+01 0.165E+00 -.795E-02 0.536E+00
0.764E+02 -.481E+02 0.903E+03 -.962E+02 0.412E+02 -.928E+03 0.198E+02 0.690E+01 0.255E+02 0.115E-02 -.692E-03 -.139E+00
0.518E+02 -.253E+02 -.115E+03 -.621E+02 0.376E+02 0.128E+03 0.102E+02 -.122E+02 -.130E+02 -.515E-01 -.658E-01 -.570E-01
0.108E+03 0.536E+01 0.458E+03 -.132E+03 -.708E+01 -.457E+03 0.240E+02 0.175E+01 -.445E+00 0.990E-02 -.298E-02 -.110E+00
0.852E+02 0.994E+02 -.342E+03 -.940E+02 -.109E+03 0.323E+03 0.874E+01 0.997E+01 0.192E+02 0.126E+00 -.108E+00 0.180E+00
-.380E+02 0.794E+02 0.863E+03 0.314E+02 -.109E+03 -.849E+03 0.656E+01 0.291E+02 -.146E+02 0.815E-03 0.220E-02 -.134E+00
-.623E+02 -.290E+02 0.700E+02 0.808E+02 0.386E+02 -.786E+02 -.185E+02 -.976E+01 0.868E+01 -.261E-01 -.810E-01 -.200E+00
-.857E+02 0.654E+01 0.448E+03 0.107E+03 -.911E+01 -.447E+03 -.211E+02 0.247E+01 -.252E+00 0.103E-01 0.326E-02 -.104E+00
0.296E+02 -.206E+02 -.615E+03 -.215E+02 0.672E+01 0.631E+03 -.831E+01 0.133E+02 -.167E+02 0.182E+00 0.196E+00 0.500E+00
0.168E+02 0.975E+02 0.709E+03 -.204E+02 -.120E+03 -.713E+03 0.371E+01 0.230E+02 0.418E+01 0.435E-02 0.181E-02 -.106E+00
0.633E+02 -.734E+01 -.917E+02 -.780E+02 0.386E+01 0.761E+02 0.140E+02 0.280E+01 0.170E+02 0.213E+00 0.709E-01 -.546E-01
0.167E+02 -.937E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.172E+01 -.212E+02 -.462E+01 0.399E-02 0.113E-02 -.110E+00
0.485E+02 -.843E+02 -.324E+03 -.537E+02 0.100E+03 0.340E+03 0.524E+01 -.163E+02 -.161E+02 -.572E-01 0.122E+00 0.110E+00
-.214E+02 0.975E+02 0.160E+03 0.282E+02 -.119E+03 -.150E+03 -.677E+01 0.217E+02 -.918E+01 0.150E-01 -.275E-01 -.111E+00
0.787E+02 0.892E+02 -.862E+03 -.816E+02 -.728E+02 0.891E+03 0.308E+01 -.164E+02 -.303E+02 -.835E-01 -.601E-01 0.364E+00
-.256E+02 -.454E+02 0.303E+03 0.321E+02 0.586E+02 -.314E+03 -.658E+01 -.132E+02 0.104E+02 -.221E-01 -.212E-01 -.104E+00
-.580E+02 0.112E+03 -.944E+03 0.622E+02 -.119E+03 0.966E+03 -.402E+01 0.712E+01 -.221E+02 -.136E+00 0.105E+00 0.327E+00
0.896E+02 -.469E+02 0.892E+03 -.116E+03 0.424E+02 -.912E+03 0.262E+02 0.447E+01 0.203E+02 -.745E-03 0.204E-02 -.136E+00
0.725E+02 -.451E+02 -.691E+02 -.878E+02 0.542E+02 0.786E+02 0.151E+02 -.897E+01 -.988E+01 -.969E-01 0.918E-01 -.112E+00
0.103E+03 -.265E+00 0.456E+03 -.127E+03 -.121E+01 -.455E+03 0.241E+02 0.154E+01 -.625E+00 0.120E-01 0.696E-02 -.996E-01
-.672E+02 -.137E+02 -.431E+03 0.838E+02 0.119E+01 0.418E+03 -.166E+02 0.127E+02 0.127E+02 0.893E-01 0.448E-02 0.253E+00
-.460E+02 0.852E+02 0.861E+03 0.402E+02 -.114E+03 -.845E+03 0.585E+01 0.288E+02 -.161E+02 0.177E-02 -.155E-02 -.135E+00
-.514E+02 -.408E+02 0.592E+02 0.660E+02 0.513E+02 -.700E+02 -.145E+02 -.105E+02 0.108E+02 -.100E-02 0.514E-01 -.504E-01
-.892E+02 0.387E+01 0.447E+03 0.111E+03 -.558E+01 -.447E+03 -.219E+02 0.166E+01 -.386E+00 0.586E-02 -.691E-02 -.953E-01
-.654E+02 0.743E+02 -.700E+03 0.854E+02 -.821E+02 0.717E+03 -.202E+02 0.806E+01 -.169E+02 0.101E+00 -.173E+00 0.264E+00
0.100E+02 0.949E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.226E+01 0.232E+02 0.228E+01 0.261E-02 -.156E-03 -.102E+00
0.465E+02 0.292E+02 -.143E+03 -.581E+02 -.327E+02 0.126E+03 0.118E+02 0.357E+01 0.169E+02 0.622E-01 -.574E-01 0.153E-01
0.183E+02 -.985E+02 0.648E+03 -.199E+02 0.120E+03 -.643E+03 0.160E+01 -.211E+02 -.396E+01 0.446E-02 -.159E-02 -.104E+00
0.583E+02 0.103E+02 -.403E+03 -.698E+02 -.772E+01 0.420E+03 0.115E+02 -.259E+01 -.170E+02 -.381E-01 -.696E-01 0.780E-01
-.355E+02 0.767E+02 0.131E+03 0.449E+02 -.959E+02 -.118E+03 -.933E+01 0.192E+02 -.134E+02 0.484E-01 0.332E-01 -.131E+00
-.412E+02 -.394E+02 0.345E+03 0.520E+02 0.499E+02 -.361E+03 -.109E+02 -.104E+02 0.157E+02 -.213E-01 0.246E-01 -.120E+00
-.110E+03 -.624E+02 -.935E+03 0.120E+03 0.697E+02 0.958E+03 -.103E+02 -.746E+01 -.232E+02 -.224E+00 -.843E-02 0.386E+00
0.687E+02 -.478E+02 0.909E+03 -.900E+02 0.411E+02 -.934E+03 0.214E+02 0.664E+01 0.247E+02 0.191E-02 -.132E-03 -.137E+00
0.533E+02 -.177E+02 -.117E+03 -.664E+02 0.315E+02 0.132E+03 0.132E+02 -.138E+02 -.146E+02 0.584E-01 -.405E-01 -.418E-01
0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.781E-02 -.119E-02 -.961E-01
-.193E+02 0.111E+03 -.348E+03 0.942E+01 -.126E+03 0.328E+03 0.993E+01 0.147E+02 0.189E+02 -.231E-01 0.218E-02 0.201E+00
-.576E+02 0.824E+02 0.856E+03 0.543E+02 -.111E+03 -.839E+03 0.330E+01 0.289E+02 -.168E+02 -.100E-02 0.151E-02 -.134E+00
-.784E+02 -.455E+02 0.117E+03 0.964E+02 0.569E+02 -.130E+03 -.180E+02 -.115E+02 0.134E+02 0.206E-01 0.169E-02 -.527E-01
-.327E+02 0.437E+02 0.345E+03 0.399E+02 -.561E+02 -.329E+03 -.715E+01 0.123E+02 -.158E+02 -.189E-01 -.311E-02 -.107E+00
-.735E+02 -.105E+03 -.494E+03 0.830E+02 0.129E+03 0.488E+03 -.931E+01 -.239E+02 0.581E+01 -.150E+00 0.669E-01 0.330E+00
0.309E-02 0.701E+02 0.696E+03 0.424E+00 -.869E+02 -.700E+03 -.346E+00 0.168E+02 0.348E+01 -.218E-02 0.205E-02 -.108E+00
0.702E+01 0.618E+02 -.126E+03 -.110E+02 -.778E+02 0.112E+03 0.532E+01 0.157E+02 0.123E+02 -.201E+00 -.236E-01 0.528E-01
0.548E+01 -.823E+02 0.643E+03 -.828E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.507E+01 -.503E-02 0.158E-02 -.105E+00
-.874E+01 -.144E+03 -.320E+03 0.150E+01 0.165E+03 0.333E+03 0.725E+01 -.210E+02 -.139E+02 0.157E-01 0.532E-01 0.148E+00
-.311E+02 0.591E+02 0.147E+03 0.363E+02 -.742E+02 -.135E+03 -.524E+01 0.152E+02 -.120E+02 -.811E-02 -.130E-01 -.686E-01
0.967E+01 0.209E+03 -.906E+03 -.167E+02 -.232E+03 0.920E+03 0.716E+01 0.237E+02 -.146E+02 0.180E-01 0.633E-01 0.320E+00
-.145E+02 -.616E+02 0.290E+03 0.179E+02 0.779E+02 -.299E+03 -.336E+01 -.163E+02 0.886E+01 0.178E-01 -.116E-01 -.970E-01
0.776E+02 0.127E+03 -.997E+03 -.902E+02 -.131E+03 0.103E+04 0.121E+02 0.332E+01 -.290E+02 0.164E+00 0.867E-01 0.453E+00
0.707E+02 -.470E+02 0.905E+03 -.929E+02 0.411E+02 -.929E+03 0.222E+02 0.591E+01 0.238E+02 0.394E-02 0.233E-02 -.137E+00
0.458E+02 -.587E+02 -.110E+03 -.570E+02 0.708E+02 0.125E+03 0.110E+02 -.121E+02 -.155E+02 0.449E-01 0.415E-01 -.400E-02
0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.138E+02 -.117E-01 0.514E-02 -.967E-01
-.218E+02 0.335E+01 -.490E+03 0.243E+02 -.183E+02 0.479E+03 -.242E+01 0.151E+02 0.103E+02 -.654E-01 -.412E-01 0.267E+00
-.551E+02 0.821E+02 0.857E+03 0.508E+02 -.111E+03 -.840E+03 0.439E+01 0.289E+02 -.167E+02 -.577E-03 -.297E-02 -.135E+00
-.603E+02 -.363E+02 0.813E+02 0.754E+02 0.483E+02 -.942E+02 -.151E+02 -.119E+02 0.128E+02 0.840E-02 -.602E-02 -.212E-01
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.109E-01 -.308E-02 -.893E-01
-.107E+03 0.574E+02 -.649E+03 0.126E+03 -.647E+02 0.656E+03 -.189E+02 0.735E+01 -.737E+01 -.802E-01 -.490E-01 0.206E+00
0.450E+01 0.491E+02 0.702E+03 -.456E+01 -.641E+02 -.706E+03 0.150E+00 0.150E+02 0.369E+01 -.864E-03 -.482E-04 -.106E+00
0.445E+02 0.634E+02 -.180E+03 -.583E+02 -.771E+02 0.164E+03 0.130E+02 0.140E+02 0.174E+02 -.574E-01 -.155E-02 0.687E-01
0.115E+01 -.921E+02 0.655E+03 -.332E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.408E+01 -.564E-02 -.158E-02 -.102E+00
0.250E+02 0.162E+02 -.388E+03 -.351E+02 -.960E+01 0.400E+03 0.101E+02 -.663E+01 -.123E+02 0.267E-01 -.448E-01 0.114E+00
-.362E+02 0.228E+02 0.128E+03 0.459E+02 -.302E+02 -.113E+03 -.974E+01 0.742E+01 -.146E+02 -.288E-01 0.164E-01 -.653E-01
0.285E+02 -.962E+02 -.630E+03 -.423E+02 0.940E+02 0.609E+03 0.139E+02 0.234E+01 0.203E+02 -.554E-01 -.115E+00 0.618E+00
-.231E+02 -.527E+02 0.302E+03 0.288E+02 0.658E+02 -.313E+03 -.566E+01 -.131E+02 0.112E+02 0.124E-01 0.896E-02 -.789E-01
0.941E+02 -.150E+03 -.803E+03 -.961E+02 0.157E+03 0.811E+03 0.155E+01 -.707E+01 -.841E+01 0.242E+00 -.588E-01 0.597E+00
0.220E+02 0.110E+03 -.932E+03 -.229E+02 -.115E+03 0.947E+03 0.616E+00 0.365E+01 -.156E+02 0.230E+00 0.320E+00 0.596E+00
0.733E+00 0.336E+01 -.487E+03 -.224E+02 0.190E+02 0.479E+03 0.214E+02 -.223E+02 0.733E+01 0.215E+00 0.110E+00 0.372E+00
-.878E+02 -.169E+03 -.948E+03 0.115E+03 0.163E+03 0.975E+03 -.272E+02 0.731E+01 -.267E+02 -.140E+00 -.193E+00 0.294E+00
-.901E+02 0.904E+01 -.925E+03 0.112E+03 0.217E+02 0.935E+03 -.219E+02 -.308E+02 -.103E+02 -.451E-01 0.105E+00 0.368E+00
0.965E+02 -.153E+03 -.710E+03 -.107E+03 0.177E+03 0.684E+03 0.106E+02 -.232E+02 0.261E+02 0.699E-02 0.460E-02 0.343E+00
-.852E+02 0.457E+02 -.924E+03 0.651E+02 -.622E+02 0.948E+03 0.200E+02 0.167E+02 -.236E+02 -.110E+00 0.141E+00 0.115E+00
0.134E+03 -.113E+03 -.855E+03 -.149E+03 0.103E+03 0.856E+03 0.168E+02 0.850E+01 0.445E+00 0.336E+00 -.169E+00 0.119E+00
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.124E-02 0.368E-02 -.228E-01
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.107E-02 0.324E-03 -.273E-01
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.887E-03 0.216E-02 -.232E-01
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.109E-02 -.507E-03 -.275E-01
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.717E-03 0.204E-02 -.228E-01
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.605E-03 0.404E-03 -.281E-01
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.823E-03 0.151E-02 -.232E-01
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.564E-03 -.737E-03 -.279E-01
-.322E+02 0.394E+02 -.270E+02 0.378E+02 -.426E+02 0.225E+02 -.560E+01 0.312E+01 0.454E+01 0.299E-01 0.195E-02 0.345E-01
0.454E+02 0.546E+02 -.959E+02 -.511E+02 -.592E+02 0.926E+02 0.576E+01 0.464E+01 0.334E+01 -.269E-01 -.214E-01 0.412E-01
0.464E+02 -.778E+02 -.146E+03 -.514E+02 0.847E+02 0.145E+03 0.496E+01 -.670E+01 0.504E+00 -.169E-01 -.220E-01 0.471E-01
-.240E+02 0.751E+02 -.162E+03 0.264E+02 -.828E+02 0.162E+03 -.238E+01 0.773E+01 -.409E+00 -.383E-02 0.162E-01 0.660E-01
0.343E+02 -.451E+01 -.196E+03 -.389E+02 0.202E+01 0.202E+03 0.471E+01 0.248E+01 -.626E+01 -.471E-02 -.192E-02 0.607E-01
-.914E+02 -.215E+02 -.152E+03 0.995E+02 0.240E+02 0.152E+03 -.794E+01 -.230E+01 -.403E+00 -.193E+00 -.503E-01 0.180E-01
-.281E+02 -.165E+02 -.178E+03 0.307E+02 0.170E+02 0.181E+03 -.383E+01 0.266E+00 -.564E+01 0.191E-01 -.405E-01 -.909E-01
0.492E+02 -.592E+02 -.113E+03 -.517E+02 0.618E+02 0.108E+03 0.218E+01 -.162E+01 0.447E+01 0.643E-01 -.446E-01 0.118E+00
-----------------------------------------------------------------------------------------------
-.115E+03 -.788E+02 0.572E+02 0.639E-12 -.149E-12 0.182E-11 0.114E+03 0.786E+02 -.627E+02 0.604E+00 0.223E+00 0.548E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.009317 0.108924 0.194445
3.61639 1.20186 7.19583 -0.067212 -0.049343 0.036023
2.95538 0.86142 14.26404 -0.035062 0.057238 -0.090000
0.95336 3.86737 3.50655 -0.011386 -0.029160 0.079519
0.88511 3.71588 10.83686 0.161466 0.491453 -0.249621
3.39957 3.60760 5.35624 -0.009273 0.010195 0.023882
3.35422 3.39719 12.58736 -0.258405 -0.307970 -0.170596
1.23036 6.14443 8.94875 -0.120310 -0.234909 0.329797
3.67381 6.07690 7.18436 -0.025496 0.001074 0.145065
3.21493 5.77361 14.47523 0.127981 -0.125112 0.027875
1.08088 8.72505 3.43409 -0.002963 -0.002756 0.064418
0.83505 8.52989 10.86021 0.324983 -0.146381 0.011206
3.47900 8.48857 5.35309 -0.010853 -0.034369 0.031164
3.34706 8.17255 12.63032 0.029873 0.029281 0.057921
6.06295 1.68164 9.06016 0.022233 -0.033640 -0.105384
8.44711 0.95776 7.22042 0.082539 -0.013629 -0.001826
7.91447 1.18997 14.45497 0.018253 0.067665 -0.001307
5.78885 3.58967 3.47989 0.043426 -0.032199 0.093591
5.82152 4.13223 10.79981 -0.269208 0.808072 -0.094875
8.22723 3.38064 5.37634 0.026205 0.041146 0.021428
8.14860 3.44165 12.55760 -0.152914 0.008563 -0.013139
6.13485 6.60862 9.02305 -0.061270 -0.066631 0.204840
8.50944 5.88563 7.14719 0.074355 0.037061 0.123303
7.92710 6.39202 15.26420 0.282288 0.036764 -0.053363
5.86005 8.46696 3.45793 0.043925 0.004880 0.110727
5.72428 9.00627 10.85230 0.372133 -0.653979 0.685110
8.32562 8.27961 5.30484 0.005622 0.003641 -0.001117
8.17559 8.33615 12.76752 -0.043970 0.042091 0.022264
9.40287 3.77761 15.24558 -0.096502 -0.069392 0.048657
5.27678 2.15761 15.25045 -0.069046 -0.068612 -0.165193
5.54462 5.02430 16.54485 -0.114996 0.130073 0.276078
0.67119 0.16173 2.42132 -0.007793 -0.008439 -0.017845
0.76780 0.29346 10.27278 -0.120306 0.008265 -0.098567
2.91128 2.35946 6.28834 0.001880 0.034260 -0.019207
2.94585 1.82956 12.93986 0.033373 -0.034469 0.161949
1.47831 2.63152 2.52086 0.012852 0.027535 -0.027945
1.49556 2.70844 9.72226 -0.034259 -0.185161 -0.142358
4.04844 4.78404 6.27610 0.021877 -0.098862 -0.060454
3.48860 4.27475 13.95895 -0.021966 -0.359870 -0.251661
4.50654 3.02370 4.31286 0.052841 -0.019285 -0.043419
4.34341 3.66693 11.26079 -0.428957 -0.614933 1.303354
2.14386 4.25717 4.55451 -0.064139 0.024646 -0.034666
1.91132 3.96161 12.04064 -0.018855 0.047119 -0.131231
2.57870 0.69806 8.34730 0.049764 -0.008680 -0.070874
1.46719 0.69948 14.92708 0.151168 0.004499 -0.033983
0.11021 1.42344 7.87481 -0.063924 0.018050 -0.080800
8.73137 2.24980 15.42421 -0.001568 0.063300 0.004628
0.46855 5.08377 2.57039 -0.003062 0.001529 -0.013669
0.66453 5.14960 10.10374 -0.256663 0.183018 -0.494633
2.97805 7.24526 6.28421 -0.017024 0.075427 -0.060521
3.69202 6.70493 13.22191 0.169778 0.208173 -0.183185
1.58928 7.44464 2.49881 0.010839 -0.016178 -0.023664
1.37728 7.59736 9.65529 -0.028608 0.107483 -0.010257
4.08337 9.68223 6.28579 0.020807 -0.055758 -0.032200
3.65110 9.19587 13.85258 -0.029773 0.115597 0.093393
4.61780 7.90053 4.34818 0.038616 0.004013 -0.027436
4.25961 8.49336 11.33067 0.228501 -0.007749 -0.195449
2.24916 9.12422 4.50229 -0.046976 0.026516 -0.027023
1.79912 8.42361 12.17257 0.027068 -0.102090 -0.012118
2.67365 5.63953 8.39714 0.081887 0.025031 -0.115330
0.25361 6.27231 7.66067 -0.035552 0.064022 -0.126953
8.98779 5.25315 15.90609 0.077278 -0.186081 0.021030
5.41072 9.63904 2.44869 0.006197 -0.008085 -0.029316
5.58200 0.79556 10.34351 0.085466 -0.044492 0.200634
7.93904 1.91280 6.00913 -0.031535 0.049529 -0.014351
7.64032 1.95437 13.02559 -0.020618 -0.017192 0.044284
6.31234 2.32119 2.53686 -0.014483 0.012950 -0.026486
6.39338 3.17739 9.61049 0.085173 -0.077727 0.135095
8.53974 4.34863 6.64330 -0.016304 -0.112943 -0.087369
8.96646 4.17980 13.72705 0.064498 0.044281 0.020675
9.47558 3.22251 4.35528 0.078309 -0.023192 -0.052995
9.19630 3.19497 11.41241 1.176686 -0.322280 -1.854835
6.95325 3.96298 4.55802 -0.071106 0.017575 -0.040237
6.85670 4.25135 12.05360 0.032753 -0.018067 -0.018026
7.36775 0.96360 8.43014 -0.065858 0.017300 0.027913
6.48695 0.99191 15.26303 0.182289 0.122558 0.100203
4.92637 1.82554 7.91693 0.045764 0.009446 0.030540
3.84512 1.44815 15.51855 -0.312758 -0.113737 -0.014394
5.37401 4.77851 2.47698 -0.008399 0.013851 -0.053533
5.70209 5.65574 10.26315 -0.181385 0.095696 -0.380783
8.02405 6.79255 5.89061 -0.036891 0.063478 -0.049506
8.12765 6.99458 13.72946 0.007743 0.085518 -0.145700
6.35244 7.18407 2.51896 0.011873 0.003390 -0.030013
6.29235 8.10836 9.62738 -0.000766 0.098343 -0.098662
8.64195 9.21814 6.59683 0.006472 -0.053337 -0.035025
8.63524 9.53598 13.90747 -0.166381 0.066221 0.099387
9.57290 8.14634 4.28435 0.088170 -0.021351 -0.039519
9.10077 8.08767 11.38626 -0.761259 0.319568 1.750007
7.05564 8.87635 4.48975 -0.086371 0.044663 -0.058359
6.73381 8.84037 12.16536 0.009959 -0.034606 -0.017861
7.53745 6.07474 8.42896 -0.001124 -0.014237 -0.054915
6.48418 5.67997 15.35406 0.029006 0.022484 -0.229501
5.04257 6.65376 7.83014 -0.020316 0.019478 -0.096211
4.11235 5.79694 15.86961 -0.233640 0.131445 -0.090705
5.38138 3.41895 16.24339 -0.083286 -0.360014 -0.026364
5.27628 2.62010 13.66849 -0.020474 0.198602 -0.180594
8.07801 7.58666 16.36713 0.124569 0.205251 0.235011
1.18174 3.56584 15.76730 -0.017160 0.018729 0.005203
1.69080 6.29397 14.71889 0.042873 0.088796 0.315710
6.53176 4.86663 17.90669 -0.221117 0.237794 0.188897
4.30732 6.01311 18.08995 1.530385 -1.947871 2.202295
0.97890 1.10553 2.51757 0.001620 -0.019240 -0.004292
1.91994 2.91559 1.70414 0.006395 -0.015802 0.009134
0.90863 5.97807 2.57133 0.006119 0.001876 0.001886
2.02044 7.69333 1.66475 -0.001976 -0.010842 0.025584
5.74587 0.83143 2.53578 0.004101 -0.014534 -0.018727
6.68857 2.58671 1.68167 0.003596 -0.011356 0.012773
5.74850 5.70069 2.54215 0.013663 0.011988 0.002241
6.74205 7.43679 1.66582 0.009663 -0.016499 0.021724
5.98783 2.21820 13.12379 -0.008151 -0.039244 0.032628
0.78681 0.14082 14.50112 0.024479 0.026431 0.001256
7.49093 8.35345 16.28047 -0.027032 0.086532 -0.000037
1.44849 2.62221 15.80313 -0.030784 0.049306 -0.027242
1.15232 5.98193 15.46928 0.110721 -0.013410 0.052217
7.46154 5.14863 17.92334 0.024060 0.120857 -0.327798
4.88805 6.02139 18.93290 -1.206035 0.761598 -2.219441
3.96889 6.29781 17.15739 -0.242233 0.913555 -0.082297
-----------------------------------------------------------------------------------
total drift: 0.064109 0.014076 0.021982
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.0453183834 eV
energy without entropy= -845.0739253381 energy(sigma->0) = -845.05485403
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.629 0.979 0.496 2.105
4 0.627 0.982 0.503 2.113
5 0.623 0.994 0.527 2.144
6 0.619 0.975 0.509 2.103
7 0.605 0.923 0.469 1.996
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.625 0.977 0.501 2.103
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.624 0.988 0.518 2.129
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.944 0.468 2.031
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.560 2.231
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.621 0.953 0.478 2.052
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.600 0.892 0.432 1.924
29 0.623 0.953 0.471 2.047
30 0.625 0.974 0.495 2.094
31 0.594 0.874 0.427 1.894
32 1.238 2.973 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.985 0.006 4.226
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.237 3.007 0.006 4.249
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.236 3.011 0.006 4.253
44 1.235 2.991 0.006 4.231
45 1.239 2.970 0.010 4.218
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.200
48 1.239 2.972 0.009 4.220
49 1.232 3.002 0.005 4.239
50 1.235 2.988 0.006 4.228
51 1.236 2.993 0.006 4.234
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.232 3.001 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.231
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.241 2.949 0.006 4.196
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.237
66 1.242 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.001 0.005 4.239
70 1.241 2.999 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.024 0.006 4.262
73 1.232 2.996 0.005 4.233
74 1.238 2.996 0.006 4.240
75 1.232 3.004 0.005 4.241
76 1.241 2.948 0.006 4.195
77 1.231 3.005 0.005 4.241
78 1.242 2.974 0.007 4.224
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.970 0.004 4.203
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.945 0.005 4.184
87 1.229 3.009 0.004 4.243
88 1.238 2.959 0.006 4.202
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.007 0.005 4.244
92 1.240 2.989 0.006 4.235
93 1.231 3.007 0.005 4.242
94 1.236 2.970 0.005 4.211
95 1.229 2.999 0.005 4.232
96 1.244 2.988 0.010 4.242
97 1.243 2.961 0.011 4.215
98 1.245 2.957 0.011 4.213
99 1.242 2.964 0.010 4.217
100 1.243 2.931 0.010 4.183
101 1.225 2.949 0.007 4.181
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.160
113 0.147 0.006 0.000 0.153
114 0.150 0.006 0.000 0.156
115 0.152 0.006 0.000 0.158
116 0.130 0.005 0.000 0.135
117 0.121 0.007 0.000 0.128
--------------------------------------------------
tot 108.01 239.24 16.05 363.29
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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): 1083.550
User time (sec): 876.815
System time (sec): 206.736
Elapsed time (sec): 1084.415
Maximum memory used (kb): 947904.
Average memory used (kb): N/A
Minor page faults: 336593
Major page faults: 0
Voluntary context switches: 24123